Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6888. 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 03-Nov-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\butadiene optimised m inimum PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full -------------------------------------------------------------------- 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 -4.86068 0.26316 0. H -4.32752 -0.66455 0. H -5.93068 0.26316 0. C -4.18541 1.43814 0. H -4.71857 2.36584 0. C -2.64541 1.43814 0. H -2.51033 2.49958 0. C -1.56508 0.61993 0. H -1.69384 -0.44229 0. H -0.57995 1.03758 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 97.2523 estimate D2E/DX2 ! ! A8 A(4,6,8) 142.8611 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.860681 0.263158 0.000000 2 1 0 -4.327517 -0.664547 0.000000 3 1 0 -5.930681 0.263158 0.000000 4 6 0 -4.185407 1.438135 0.000000 5 1 0 -4.718571 2.365840 0.000000 6 6 0 -2.645407 1.438135 0.000000 7 1 0 -2.510331 2.499575 0.000000 8 6 0 -1.565076 0.619935 0.000000 9 1 0 -1.693843 -0.442289 0.000000 10 1 0 -0.579950 1.037581 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.244335 3.648813 4.086607 1.983062 2.212286 8 C 3.314861 3.046470 4.380160 2.745102 3.604541 9 H 3.244460 2.643036 4.295166 3.121520 4.127295 10 H 4.350217 4.116005 5.406482 3.627638 4.346545 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434207 -1.627318 0.000000 2 1 0 0.625312 -1.776719 0.000000 3 1 0 -1.091681 -2.471491 0.000000 4 6 0 -0.946271 -0.372584 0.000000 5 1 0 -2.005789 -0.223183 0.000000 6 6 0 0.000000 0.842394 0.000000 7 1 0 -0.754420 1.601175 0.000000 8 6 0 1.309338 1.191965 0.000000 9 1 0 2.068254 0.437679 0.000000 10 1 0 1.585160 2.225803 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 23.1728045 5.0037547 4.1151593 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.820531658594 -3.075185632963 0.000000000000 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 H2 Shell 2 S 6 bf 5 - 5 1.181667958161 -3.357513208979 0.000000000000 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 H3 Shell 3 S 6 bf 6 - 6 -2.062977391178 -4.670441335576 0.000000000000 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 C4 Shell 4 SP 6 bf 7 - 10 -1.788192923532 -0.704082150605 0.000000000000 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 H5 Shell 5 S 6 bf 11 - 11 -3.790392528675 -0.421754559680 0.000000000000 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 C6 Shell 6 SP 6 bf 12 - 15 0.000000000000 1.591893346614 0.000000000000 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 H7 Shell 7 S 6 bf 16 - 16 -1.425647953373 3.025783179899 0.000000000000 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 C8 Shell 8 SP 6 bf 17 - 20 2.474291067090 2.252486822069 0.000000000000 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 H9 Shell 9 S 6 bf 21 - 21 3.908433185214 0.827092648265 0.000000000000 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 H10 Shell 10 S 6 bf 22 - 22 2.995517820064 4.206158965383 0.000000000000 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 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.7914227126 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 18 Cut=1.00D-07 Err=1.80D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.681319020503E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0052 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.01593 -0.94774 -0.80682 -0.67864 -0.61381 Alpha occ. eigenvalues -- -0.54667 -0.53349 -0.46923 -0.42730 -0.42468 Alpha occ. eigenvalues -- -0.35373 Alpha virt. eigenvalues -- 0.00965 0.06626 0.13788 0.19556 0.20480 Alpha virt. eigenvalues -- 0.21714 0.21782 0.23083 0.23453 0.23734 Alpha virt. eigenvalues -- 0.24390 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01593 -0.94774 -0.80682 -0.67864 -0.61381 1 1 C 1S 0.41296 -0.42860 0.38691 -0.22167 0.08264 2 1PX -0.04007 0.06807 0.04826 -0.26412 -0.27758 3 1PY 0.15048 -0.07179 -0.14737 0.23314 -0.33482 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.16916 -0.15603 0.22623 -0.28456 -0.10555 6 3 H 1S 0.15045 -0.19291 0.23198 -0.12953 0.32495 7 4 C 1S 0.51514 -0.30204 -0.27816 0.32159 -0.08979 8 1PX 0.09535 0.02253 0.06383 -0.30353 -0.38439 9 1PY -0.03810 0.21529 -0.32542 -0.07858 -0.03578 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.19857 -0.13472 -0.19673 0.33562 0.20110 12 6 C 1S 0.48126 0.35004 -0.29506 -0.30630 -0.00777 13 1PX 0.01317 0.20970 0.33362 0.04458 -0.10683 14 1PY -0.05408 0.15750 0.04976 -0.10841 0.41798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.20723 0.14613 -0.25564 -0.20692 0.25038 17 8 C 1S 0.33219 0.51978 0.34723 0.23828 -0.00344 18 1PX -0.12791 -0.11134 0.14850 0.32878 -0.09456 19 1PY -0.04556 0.00177 0.01504 0.04471 0.37519 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.13171 0.20069 0.22012 0.23873 -0.21412 22 10 H 1S 0.12178 0.23069 0.19422 0.20098 0.21283 6 7 8 9 10 O O O O O Eigenvalues -- -0.54667 -0.53349 -0.46923 -0.42730 -0.42468 1 1 C 1S 0.03328 0.00333 -0.02723 0.00000 0.04516 2 1PX 0.39923 0.03165 0.48688 0.00000 0.10134 3 1PY -0.06966 0.47766 -0.03149 0.00000 0.27700 4 1PZ 0.00000 0.00000 0.00000 0.45509 0.00000 5 2 H 1S 0.29508 -0.04413 0.36173 0.00000 0.08010 6 3 H 1S -0.10784 -0.28858 -0.22205 0.00000 -0.21484 7 4 C 1S 0.01413 0.04919 0.05666 0.00000 -0.10509 8 1PX 0.07021 0.23377 -0.41867 0.00000 -0.17273 9 1PY 0.26385 -0.32885 0.09180 0.00000 -0.36995 10 1PZ 0.00000 0.00000 0.00000 0.55530 0.00000 11 5 H 1S -0.00677 -0.18105 0.38284 0.00000 0.02801 12 6 C 1S -0.09393 -0.04889 -0.07783 0.00000 -0.04961 13 1PX -0.46024 0.06781 0.31377 0.00000 -0.12445 14 1PY -0.02479 0.13075 0.04632 0.00000 0.53529 15 1PZ 0.00000 0.00000 0.00000 0.54273 0.00000 16 7 H 1S 0.16923 -0.01172 -0.17637 0.00000 0.37852 17 8 C 1S 0.03288 -0.01504 0.02103 0.00000 -0.03139 18 1PX 0.46178 -0.18874 -0.28810 0.00000 0.14022 19 1PY 0.29695 0.48241 0.02847 0.00000 -0.30529 20 1PZ 0.00000 0.00000 0.00000 0.43587 0.00000 21 9 H 1S 0.11741 -0.33943 -0.15725 0.00000 0.24905 22 10 H 1S 0.30818 0.28216 -0.02898 0.00000 -0.23712 11 12 13 14 15 O V V V V Eigenvalues -- -0.35373 0.00965 0.06626 0.13788 0.19556 1 1 C 1S 0.00000 0.00000 0.00000 0.02022 -0.07971 2 1PX 0.00000 0.00000 0.00000 0.02210 0.26010 3 1PY 0.00000 0.00000 0.00000 0.09431 -0.14727 4 1PZ -0.54617 0.56367 0.42056 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.04830 -0.24981 6 3 H 1S 0.00000 0.00000 0.00000 0.14783 0.11753 7 4 C 1S 0.00000 0.00000 0.00000 0.31683 0.01776 8 1PX 0.00000 0.00000 0.00000 0.29263 0.40222 9 1PY 0.00000 0.00000 0.00000 0.50266 -0.13281 10 1PZ -0.42881 -0.45410 -0.54914 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.08948 0.40589 12 6 C 1S 0.00000 0.00000 0.00000 -0.35155 0.07841 13 1PX 0.00000 0.00000 0.00000 0.08704 0.44393 14 1PY 0.00000 0.00000 0.00000 0.55104 0.05993 15 1PZ 0.43847 -0.43691 0.56772 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.13904 0.21391 17 8 C 1S 0.00000 0.00000 0.00000 0.10597 -0.11023 18 1PX 0.00000 0.00000 0.00000 -0.11933 0.41825 19 1PY 0.00000 0.00000 0.00000 0.03876 0.07276 20 1PZ 0.57059 0.53402 -0.44639 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.07578 -0.17112 22 10 H 1S 0.00000 0.00000 0.00000 -0.18023 -0.09678 16 17 18 19 20 V V V V V Eigenvalues -- 0.20480 0.21714 0.21782 0.23083 0.23453 1 1 C 1S 0.15946 0.04517 -0.11103 -0.54584 0.04767 2 1PX -0.22780 0.20619 -0.09245 0.10725 -0.23847 3 1PY 0.53848 0.27655 -0.13271 0.16720 -0.16867 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.18265 -0.21248 0.16906 0.30573 0.14727 6 3 H 1S 0.15731 0.29621 -0.06472 0.55334 -0.27434 7 4 C 1S -0.33571 -0.24690 0.32004 0.17103 0.04826 8 1PX -0.20102 0.12371 -0.14856 -0.04077 0.17035 9 1PY 0.41590 0.08270 0.04049 -0.19425 0.07776 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00951 0.26730 -0.39185 -0.13414 0.09865 12 6 C 1S 0.18056 -0.34073 -0.27543 0.06680 0.07750 13 1PX 0.27258 -0.15973 0.25212 0.10026 0.16209 14 1PY -0.01048 -0.16869 -0.12966 0.00451 0.22641 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.02307 0.25152 0.45663 0.01785 -0.10999 17 8 C 1S -0.10943 0.05932 0.13726 -0.25512 -0.46591 18 1PX 0.32750 -0.31656 0.14302 -0.06108 -0.01413 19 1PY 0.02635 -0.35023 -0.26764 0.09270 -0.30920 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.14393 -0.07405 -0.40246 0.26753 0.13788 22 10 H 1S -0.01593 0.35542 0.10679 0.11163 0.58379 21 22 V V Eigenvalues -- 0.23734 0.24390 1 1 C 1S 0.09186 0.28459 2 1PX 0.39616 0.20128 3 1PY 0.04730 -0.00336 4 1PZ 0.00000 0.00000 5 2 H 1S -0.38904 -0.37299 6 3 H 1S 0.18265 -0.08032 7 4 C 1S 0.15263 0.07752 8 1PX -0.26745 -0.23309 9 1PY -0.04154 0.13616 10 1PZ 0.00000 0.00000 11 5 H 1S -0.29039 -0.24612 12 6 C 1S 0.27347 -0.07511 13 1PX -0.09351 0.29613 14 1PY 0.20729 -0.17342 15 1PZ 0.00000 0.00000 16 7 H 1S -0.35118 0.29755 17 8 C 1S -0.03897 -0.31303 18 1PX 0.20379 -0.13442 19 1PY -0.26385 0.25380 20 1PZ 0.00000 0.00000 21 9 H 1S -0.24737 0.44761 22 10 H 1S 0.20760 0.02612 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12760 2 1PX 0.02654 1.12616 3 1PY -0.06164 0.02676 1.05341 4 1PZ 0.00000 0.00000 0.00000 1.01082 5 2 H 1S 0.56411 0.79723 -0.11704 0.00000 0.84507 6 3 H 1S 0.56385 -0.49204 -0.63910 0.00000 -0.01206 7 4 C 1S 0.30040 -0.18100 0.47369 0.00000 0.00677 8 1PX 0.19329 0.00349 0.26675 0.00000 -0.00176 9 1PY -0.46195 0.26660 -0.52080 0.00000 0.01685 10 1PZ 0.00000 0.00000 0.00000 0.97382 0.00000 11 5 H 1S -0.00827 0.01944 -0.02170 0.00000 0.08019 12 6 C 1S -0.00321 -0.01722 -0.01227 0.00000 -0.01933 13 1PX -0.00664 0.01257 0.00804 0.00000 0.01661 14 1PY 0.02103 -0.00213 0.03798 0.00000 0.02163 15 1PZ 0.00000 0.00000 0.00000 0.01502 0.00000 16 7 H 1S 0.03617 -0.01173 0.03862 0.00000 0.00770 17 8 C 1S -0.01060 -0.00688 -0.00126 0.00000 0.00332 18 1PX 0.00115 -0.00711 0.00152 0.00000 -0.00528 19 1PY 0.00853 0.00691 -0.00023 0.00000 -0.00945 20 1PZ 0.00000 0.00000 0.00000 -0.22656 0.00000 21 9 H 1S 0.00247 0.00040 0.00790 0.00000 0.01625 22 10 H 1S 0.00176 0.00372 -0.00545 0.00000 -0.00420 6 7 8 9 10 6 3 H 1S 0.85281 7 4 C 1S -0.01063 1.12466 8 1PX -0.01149 -0.06322 1.03653 9 1PY 0.00269 0.03088 -0.02965 0.96841 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98446 11 5 H 1S -0.01190 0.59465 -0.76749 0.15282 0.00000 12 6 C 1S 0.05153 0.24708 0.30805 0.35978 0.00000 13 1PX -0.02887 -0.19548 -0.14306 -0.26499 0.00000 14 1PY -0.07491 -0.41843 -0.41845 -0.45995 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.22672 16 7 H 1S -0.01035 -0.00651 -0.01820 0.01267 0.00000 17 8 C 1S 0.00229 -0.00260 -0.02008 -0.01037 0.00000 18 1PX 0.00377 0.01367 0.03205 0.03143 0.00000 19 1PY 0.00090 0.02825 0.02660 0.03112 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00526 21 9 H 1S -0.00327 -0.01623 -0.01463 -0.01703 0.00000 22 10 H 1S 0.00944 0.05214 0.05416 0.06401 0.00000 11 12 13 14 15 11 5 H 1S 0.85906 12 6 C 1S -0.03921 1.10962 13 1PX 0.01937 -0.01971 0.99841 14 1PY 0.03030 0.02032 -0.06475 1.04611 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97361 16 7 H 1S -0.00657 0.53475 -0.53803 0.62979 0.00000 17 8 C 1S 0.03315 0.32794 0.46912 0.07059 0.00000 18 1PX -0.04721 -0.52600 -0.56781 -0.10562 0.00000 19 1PY -0.01758 -0.16180 -0.18066 0.09815 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97349 21 9 H 1S 0.00062 0.00535 -0.01323 -0.00241 0.00000 22 10 H 1S -0.01151 -0.01977 -0.00259 0.01514 0.00000 16 17 18 19 20 16 7 H 1S 0.87664 17 8 C 1S -0.00799 1.12124 18 1PX 0.02360 0.07487 1.03875 19 1PY -0.00864 0.02613 -0.03569 1.11997 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03111 21 9 H 1S 0.08638 0.55992 0.58148 -0.56277 0.00000 22 10 H 1S -0.02960 0.57537 0.19539 0.77163 0.00000 21 22 21 9 H 1S 0.84933 22 10 H 1S -0.01318 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12760 2 1PX 0.00000 1.12616 3 1PY 0.00000 0.00000 1.05341 4 1PZ 0.00000 0.00000 0.00000 1.01082 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84507 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85281 7 4 C 1S 0.00000 1.12466 8 1PX 0.00000 0.00000 1.03653 9 1PY 0.00000 0.00000 0.00000 0.96841 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98446 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85906 12 6 C 1S 0.00000 1.10962 13 1PX 0.00000 0.00000 0.99841 14 1PY 0.00000 0.00000 0.00000 1.04611 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97361 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87664 17 8 C 1S 0.00000 1.12124 18 1PX 0.00000 0.00000 1.03875 19 1PY 0.00000 0.00000 0.00000 1.11997 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03111 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84933 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.12760 2 1PX 1.12616 3 1PY 1.05341 4 1PZ 1.01082 5 2 H 1S 0.84507 6 3 H 1S 0.85281 7 4 C 1S 1.12466 8 1PX 1.03653 9 1PY 0.96841 10 1PZ 0.98446 11 5 H 1S 0.85906 12 6 C 1S 1.10962 13 1PX 0.99841 14 1PY 1.04611 15 1PZ 0.97361 16 7 H 1S 0.87664 17 8 C 1S 1.12124 18 1PX 1.03875 19 1PY 1.11997 20 1PZ 1.03111 21 9 H 1S 0.84933 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.317984 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845068 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852806 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114063 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859060 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127751 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.876638 0.000000 0.000000 0.000000 8 C 0.000000 4.311070 0.000000 0.000000 9 H 0.000000 0.000000 0.849330 0.000000 10 H 0.000000 0.000000 0.000000 0.846230 Mulliken charges: 1 1 C -0.317984 2 H 0.154932 3 H 0.147194 4 C -0.114063 5 H 0.140940 6 C -0.127751 7 H 0.123362 8 C -0.311070 9 H 0.150670 10 H 0.153770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015858 4 C 0.026877 6 C -0.004390 8 C -0.006629 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2893 Y= 0.0205 Z= 0.0000 Tot= 0.2900 N-N= 6.979142271265D+01 E-N=-1.127464532460D+02 KE=-1.306403685708D+01 Symmetry A' KE=-1.160570033364D+01 Symmetry A" KE=-1.458336523445D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.015934 -0.999165 2 O -0.947740 -0.924937 3 O -0.806823 -0.792622 4 O -0.678642 -0.666287 5 O -0.613813 -0.576858 6 O -0.546668 -0.489760 7 O -0.533487 -0.494007 8 O -0.469232 -0.450398 9 O -0.427303 -0.393133 10 O -0.424677 -0.408817 11 O -0.353729 -0.336035 12 V 0.009649 -0.246598 13 V 0.066256 -0.209540 14 V 0.137878 -0.188703 15 V 0.195557 -0.163643 16 V 0.204804 -0.128407 17 V 0.217140 -0.180660 18 V 0.217819 -0.217852 19 V 0.230827 -0.216387 20 V 0.234527 -0.190911 21 V 0.237340 -0.182128 22 V 0.243899 -0.186288 Total kinetic energy from orbitals=-1.306403685708D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016669342 0.031517099 0.000000000 2 1 -0.003525590 -0.007290761 0.000000000 3 1 -0.004625277 -0.007027040 0.000000000 4 6 0.030255540 -0.062861604 0.000000000 5 1 0.005488974 0.009071454 0.000000000 6 6 -0.022206218 0.012101325 0.000000000 7 1 0.020191330 0.018634543 0.000000000 8 6 -0.053057525 0.014380580 0.000000000 9 1 0.006000082 -0.005398924 0.000000000 10 1 0.004809342 -0.003126672 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.062861604 RMS 0.019062531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045000197 RMS 0.015974779 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01463 0.01623 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.87579450D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.911 Iteration 1 RMS(Cart)= 0.12457065 RMS(Int)= 0.00409337 Iteration 2 RMS(Cart)= 0.00617675 RMS(Int)= 0.00000639 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00456 0.00000 0.01037 0.01037 2.03238 R2 2.02201 0.00463 0.00000 0.01051 0.01051 2.03252 R3 2.56096 -0.01916 0.00000 -0.03073 -0.03073 2.53023 R4 2.02201 0.00513 0.00000 0.01166 0.01166 2.03366 R5 2.91018 -0.04426 0.00000 -0.12847 -0.12847 2.78171 R6 2.02201 0.02103 0.00000 0.04779 0.04779 2.06980 R7 2.56096 -0.03721 0.00000 -0.05970 -0.05970 2.50126 R8 2.02201 0.00464 0.00000 0.01054 0.01054 2.03254 R9 2.02201 0.00321 0.00000 0.00729 0.00729 2.02929 A1 2.09241 -0.00925 0.00000 -0.04463 -0.04463 2.04778 A2 2.09836 0.00428 0.00000 0.02067 0.02067 2.11902 A3 2.09241 0.00496 0.00000 0.02396 0.02396 2.11638 A4 2.09836 0.00547 0.00000 0.03096 0.03096 2.12932 A5 2.09241 0.00782 0.00000 0.02865 0.02865 2.12107 A6 2.09241 -0.01329 0.00000 -0.05961 -0.05961 2.03280 A7 1.69737 0.04037 0.00000 0.16870 0.16870 1.86607 A8 2.49340 -0.04500 0.00000 -0.16484 -0.16484 2.32856 A9 2.09241 0.00463 0.00000 -0.00386 -0.00386 2.08856 A10 2.09836 0.00570 0.00000 0.02752 0.02752 2.12587 A11 2.09241 0.00196 0.00000 0.00945 0.00945 2.10187 A12 2.09241 -0.00766 0.00000 -0.03697 -0.03697 2.05545 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.045000 0.000450 NO RMS Force 0.015975 0.000300 NO Maximum Displacement 0.399335 0.001800 NO RMS Displacement 0.127147 0.001200 NO Predicted change in Energy=-1.555975D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.763955 0.246059 0.000000 2 1 0 -4.211638 -0.676773 0.000000 3 1 0 -5.837427 0.179064 0.000000 4 6 0 -4.141803 1.431675 0.000000 5 1 0 -4.684935 2.360731 0.000000 6 6 0 -2.673092 1.530253 0.000000 7 1 0 -2.425252 2.597134 0.000000 8 6 0 -1.701035 0.631894 0.000000 9 1 0 -1.905162 -0.424135 0.000000 10 1 0 -0.673164 0.942778 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075488 0.000000 3 H 1.075561 1.837294 0.000000 4 C 1.338939 2.109604 2.108121 0.000000 5 H 2.116147 3.074157 2.467369 1.076168 0.000000 6 C 2.453744 2.690370 3.440746 1.472015 2.176512 7 H 3.316185 3.729564 4.182105 2.074811 2.272015 8 C 3.087126 2.831208 4.161105 2.568462 3.448556 9 H 2.936300 2.320271 3.978261 2.906302 3.934795 10 H 4.149697 3.891496 5.220429 3.502924 4.254984 6 7 8 9 10 6 C 0.000000 7 H 1.095290 0.000000 8 C 1.323611 2.094436 0.000000 9 H 2.099845 3.065707 1.075576 0.000000 10 H 2.084428 2.409711 1.073856 1.840182 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484268 -1.530140 0.000000 2 1 0 0.567562 -1.754480 0.000000 3 1 0 -1.166514 -2.361628 0.000000 4 6 0 -0.928377 -0.267000 0.000000 5 1 0 -1.978506 -0.031696 0.000000 6 6 0 0.000000 0.875342 0.000000 7 1 0 -0.612185 1.783577 0.000000 8 6 0 1.319857 0.974951 0.000000 9 1 0 1.953876 0.106110 0.000000 10 1 0 1.792496 1.939202 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7885755 5.6626722 4.4945702 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7108376043 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\butadiene optimised minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999221 0.000000 0.000000 0.039452 Ang= 4.52 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 10 Cut=1.00D-07 Err=3.18D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.510396079252E-01 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224021 0.009512018 0.000000000 2 1 -0.002846079 -0.004801524 0.000000000 3 1 -0.002112461 -0.004770770 0.000000000 4 6 0.008107244 -0.024633561 0.000000000 5 1 -0.002194593 0.006280172 0.000000000 6 6 -0.013998345 0.030759073 0.000000000 7 1 0.008112706 0.004378469 0.000000000 8 6 -0.005083648 -0.008447528 0.000000000 9 1 0.004550131 -0.004070633 0.000000000 10 1 0.005241025 -0.004205716 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030759073 RMS 0.008703253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020319461 RMS 0.006304579 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.71D-02 DEPred=-1.56D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01525 0.01576 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12453 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16317 0.18583 0.22166 Eigenvalues --- 0.31191 0.36600 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37541 0.53875 0.66208 RFO step: Lambda=-4.96123890D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.31086. Iteration 1 RMS(Cart)= 0.06821138 RMS(Int)= 0.00223060 Iteration 2 RMS(Cart)= 0.00384306 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03238 0.00266 0.00322 0.00705 0.01027 2.04265 R2 2.03252 0.00241 0.00327 0.00615 0.00941 2.04193 R3 2.53023 0.00225 -0.00955 0.01120 0.00165 2.53188 R4 2.03366 0.00653 0.00362 0.02017 0.02379 2.05745 R5 2.78171 0.00006 -0.03994 0.02897 -0.01096 2.77074 R6 2.06980 0.00610 0.01486 0.01123 0.02608 2.09588 R7 2.50126 0.01481 -0.01856 0.04676 0.02820 2.52947 R8 2.03254 0.00313 0.00328 0.00866 0.01193 2.04448 R9 2.02929 0.00380 0.00227 0.01163 0.01389 2.04319 A1 2.04778 -0.00646 -0.01387 -0.03860 -0.05248 1.99531 A2 2.11902 0.00351 0.00642 0.02199 0.02842 2.14744 A3 2.11638 0.00295 0.00745 0.01661 0.02406 2.14043 A4 2.12932 -0.00284 0.00962 -0.02287 -0.01324 2.11607 A5 2.12107 0.00827 0.00891 0.04090 0.04980 2.17087 A6 2.03280 -0.00543 -0.01853 -0.01803 -0.03656 1.99624 A7 1.86607 0.01731 0.05244 0.07112 0.12356 1.98963 A8 2.32856 -0.02032 -0.05124 -0.07742 -0.12866 2.19990 A9 2.08856 0.00301 -0.00120 0.00630 0.00510 2.09365 A10 2.12587 0.00335 0.00855 0.01880 0.02735 2.15322 A11 2.10187 0.00395 0.00294 0.02857 0.03151 2.13338 A12 2.05545 -0.00730 -0.01149 -0.04737 -0.05886 1.99658 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020319 0.000450 NO RMS Force 0.006305 0.000300 NO Maximum Displacement 0.170140 0.001800 NO RMS Displacement 0.069596 0.001200 NO Predicted change in Energy=-4.140096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.731677 0.230910 0.000000 2 1 0 -4.190215 -0.704620 0.000000 3 1 0 -5.806805 0.122870 0.000000 4 6 0 -4.125511 1.425758 0.000000 5 1 0 -4.700181 2.350499 0.000000 6 6 0 -2.671782 1.616687 0.000000 7 1 0 -2.356497 2.680022 0.000000 8 6 0 -1.749937 0.646182 0.000000 9 1 0 -1.995196 -0.407542 0.000000 10 1 0 -0.689663 0.857916 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080924 0.000000 3 H 1.080543 1.816068 0.000000 4 C 1.339813 2.131360 2.127032 0.000000 5 H 2.119823 3.097389 2.487357 1.088757 0.000000 6 C 2.482649 2.773825 3.472731 1.466214 2.157054 7 H 3.411690 3.849457 4.294607 2.168545 2.366736 8 C 3.010519 2.789198 4.090481 2.500218 3.407145 9 H 2.809973 2.215032 3.848337 2.810557 3.863125 10 H 4.090357 3.833456 5.169665 3.482455 4.279259 6 7 8 9 10 6 C 0.000000 7 H 1.109093 0.000000 8 C 1.338535 2.122362 0.000000 9 H 2.134308 3.108631 1.081890 0.000000 10 H 2.122387 2.469494 1.081209 1.818187 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527692 -1.498397 0.000000 2 1 0 0.510623 -1.798898 0.000000 3 1 0 -1.228930 -2.320491 0.000000 4 6 0 -0.917140 -0.216435 0.000000 5 1 0 -1.971956 0.053295 0.000000 6 6 0 0.000000 0.927522 0.000000 7 1 0 -0.508381 1.913238 0.000000 8 6 0 1.337076 0.865046 0.000000 9 1 0 1.889349 -0.065267 0.000000 10 1 0 1.955825 1.751704 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5957641 5.8737214 4.5703110 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6758563548 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\butadiene optimised minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999694 0.000000 0.000000 0.024745 Ang= 2.84 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=2.54D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.471535844099E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001618231 0.006092412 0.000000000 2 1 -0.001300080 -0.000409349 0.000000000 3 1 0.000569453 -0.000945748 0.000000000 4 6 0.000206691 -0.007582255 0.000000000 5 1 -0.001977449 0.001341261 0.000000000 6 6 0.005858747 0.004994878 0.000000000 7 1 -0.001727101 -0.006595821 0.000000000 8 6 -0.004157852 0.003918877 0.000000000 9 1 0.001281438 0.000717323 0.000000000 10 1 -0.000372077 -0.001531578 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582255 RMS 0.002881567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006814668 RMS 0.001860737 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.89D-03 DEPred=-4.14D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 8.4853D-01 6.5645D-01 Trust test= 9.39D-01 RLast= 2.19D-01 DXMaxT set to 6.56D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01524 0.01536 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11959 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16563 0.18795 0.22364 Eigenvalues --- 0.31620 0.36924 0.37230 0.37230 0.37230 Eigenvalues --- 0.37260 0.39949 0.53884 0.66241 RFO step: Lambda=-3.47192883D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.04604. Iteration 1 RMS(Cart)= 0.00759318 RMS(Int)= 0.00004975 Iteration 2 RMS(Cart)= 0.00005967 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.06D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04265 -0.00030 0.00047 -0.00067 -0.00020 2.04245 R2 2.04193 -0.00047 0.00043 -0.00117 -0.00073 2.04120 R3 2.53188 -0.00463 0.00008 -0.00929 -0.00922 2.52266 R4 2.05745 0.00218 0.00110 0.00641 0.00751 2.06496 R5 2.77074 0.00107 -0.00050 0.00274 0.00224 2.77298 R6 2.09588 -0.00681 0.00120 -0.01856 -0.01736 2.07852 R7 2.52947 -0.00449 0.00130 -0.00914 -0.00784 2.52162 R8 2.04448 -0.00099 0.00055 -0.00261 -0.00206 2.04242 R9 2.04319 -0.00066 0.00064 -0.00171 -0.00107 2.04212 A1 1.99531 -0.00158 -0.00242 -0.01097 -0.01339 1.98192 A2 2.14744 0.00113 0.00131 0.00771 0.00902 2.15646 A3 2.14043 0.00045 0.00111 0.00326 0.00437 2.14480 A4 2.11607 -0.00203 -0.00061 -0.01137 -0.01198 2.10409 A5 2.17087 0.00207 0.00229 0.01039 0.01268 2.18355 A6 1.99624 -0.00003 -0.00168 0.00099 -0.00070 1.99554 A7 1.98963 0.00072 0.00569 0.00581 0.01150 2.00114 A8 2.19990 -0.00099 -0.00592 -0.00680 -0.01273 2.18717 A9 2.09365 0.00026 0.00023 0.00099 0.00122 2.09488 A10 2.15322 0.00051 0.00126 0.00365 0.00491 2.15813 A11 2.13338 0.00121 0.00145 0.00815 0.00960 2.14298 A12 1.99658 -0.00171 -0.00271 -0.01180 -0.01451 1.98208 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006815 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.018397 0.001800 NO RMS Displacement 0.007597 0.001200 NO Predicted change in Energy=-1.813217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.729293 0.232433 0.000000 2 1 0 -4.199951 -0.709888 0.000000 3 1 0 -5.803976 0.123858 0.000000 4 6 0 -4.120773 1.420607 0.000000 5 1 0 -4.705082 2.343992 0.000000 6 6 0 -2.667617 1.624549 0.000000 7 1 0 -2.352142 2.678244 0.000000 8 6 0 -1.752392 0.653493 0.000000 9 1 0 -1.996320 -0.399423 0.000000 10 1 0 -0.689917 0.850816 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080820 0.000000 3 H 1.080154 1.807770 0.000000 4 C 1.334935 2.131965 2.124789 0.000000 5 H 2.111698 3.095374 2.477208 1.092730 0.000000 6 C 2.487669 2.792426 3.476899 1.467398 2.160756 7 H 3.410694 3.859253 4.294187 2.170186 2.376563 8 C 3.006531 2.801670 4.086056 2.489517 3.402377 9 H 2.805064 2.225394 3.843445 2.797465 3.855349 10 H 4.086435 3.841371 5.165469 3.477849 4.283821 6 7 8 9 10 6 C 0.000000 7 H 1.099907 0.000000 8 C 1.334386 2.111709 0.000000 9 H 2.132393 3.098167 1.080802 0.000000 10 H 2.123666 2.470321 1.080642 1.808254 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530230 -1.496829 0.000000 2 1 0 0.503306 -1.813019 0.000000 3 1 0 -1.232683 -2.317374 0.000000 4 6 0 -0.910392 -0.217170 0.000000 5 1 0 -1.970616 0.047370 0.000000 6 6 0 0.000000 0.933675 0.000000 7 1 0 -0.499299 1.913724 0.000000 8 6 0 1.332520 0.863127 0.000000 9 1 0 1.883037 -0.066960 0.000000 10 1 0 1.964866 1.739441 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7007242 5.8804608 4.5795474 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7247614627 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\butadiene optimised minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000641 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=3.98D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469446933508E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241180 -0.000141640 0.000000000 2 1 -0.000480189 -0.000275286 0.000000000 3 1 -0.000032841 -0.000450887 0.000000000 4 6 0.000672016 0.000352412 0.000000000 5 1 -0.000602898 0.000689704 0.000000000 6 6 0.000838512 0.003323760 0.000000000 7 1 -0.001388612 -0.002234291 0.000000000 8 6 0.000718356 -0.000583959 0.000000000 9 1 0.000504858 -0.000089198 0.000000000 10 1 0.000011978 -0.000590615 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003323760 RMS 0.000859139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002538697 RMS 0.000682856 Search for a local minimum. Step number 4 out of a maximum of 43 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 4 DE= -2.09D-04 DEPred=-1.81D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-02 DXNew= 1.1040D+00 1.2448D-01 Trust test= 1.15D+00 RLast= 4.15D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10498 0.15995 0.16000 Eigenvalues --- 0.16000 0.16236 0.16448 0.19250 0.21992 Eigenvalues --- 0.31460 0.33217 0.36962 0.37230 0.37230 Eigenvalues --- 0.37260 0.37293 0.54402 0.77140 RFO step: Lambda=-4.49507821D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.17642. Iteration 1 RMS(Cart)= 0.00465051 RMS(Int)= 0.00001144 Iteration 2 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.56D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04245 0.00000 -0.00003 0.00011 0.00007 2.04253 R2 2.04120 0.00008 -0.00013 0.00038 0.00025 2.04145 R3 2.52266 0.00112 -0.00163 0.00253 0.00091 2.52357 R4 2.06496 0.00091 0.00132 0.00228 0.00360 2.06856 R5 2.77298 0.00065 0.00039 0.00053 0.00093 2.77391 R6 2.07852 -0.00254 -0.00306 -0.00615 -0.00921 2.06932 R7 2.52162 0.00177 -0.00138 0.00318 0.00179 2.52342 R8 2.04242 -0.00003 -0.00036 0.00012 -0.00024 2.04218 R9 2.04212 -0.00010 -0.00019 -0.00022 -0.00041 2.04171 A1 1.98192 -0.00068 -0.00236 -0.00429 -0.00665 1.97527 A2 2.15646 0.00045 0.00159 0.00273 0.00433 2.16079 A3 2.14480 0.00023 0.00077 0.00156 0.00233 2.14713 A4 2.10409 -0.00040 -0.00211 -0.00091 -0.00303 2.10106 A5 2.18355 0.00051 0.00224 0.00188 0.00412 2.18766 A6 1.99554 -0.00011 -0.00012 -0.00096 -0.00109 1.99446 A7 2.00114 -0.00093 0.00203 -0.00530 -0.00327 1.99786 A8 2.18717 0.00044 -0.00225 0.00152 -0.00072 2.18645 A9 2.09488 0.00050 0.00022 0.00378 0.00400 2.09888 A10 2.15813 0.00030 0.00087 0.00206 0.00293 2.16106 A11 2.14298 0.00044 0.00169 0.00243 0.00413 2.14710 A12 1.98208 -0.00075 -0.00256 -0.00450 -0.00706 1.97502 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002539 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.015599 0.001800 NO RMS Displacement 0.004649 0.001200 NO Predicted change in Energy=-2.742001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.731075 0.232983 0.000000 2 1 0 -4.208205 -0.712989 0.000000 3 1 0 -5.805914 0.124634 0.000000 4 6 0 -4.119309 1.420028 0.000000 5 1 0 -4.705082 2.344744 0.000000 6 6 0 -2.665988 1.626316 0.000000 7 1 0 -2.356991 2.676850 0.000000 8 6 0 -1.749292 0.655343 0.000000 9 1 0 -1.989217 -0.398363 0.000000 10 1 0 -0.686390 0.849135 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080858 0.000000 3 H 1.080286 1.803964 0.000000 4 C 1.335415 2.134868 2.126660 0.000000 5 H 2.111921 3.097840 2.478048 1.094637 0.000000 6 C 2.491177 2.801925 3.480544 1.467889 2.161953 7 H 3.407164 3.862383 4.290557 2.164571 2.371460 8 C 3.011547 2.813998 4.091190 2.490326 3.404522 9 H 2.813607 2.241182 3.852363 2.800685 3.860124 10 H 4.091347 3.852715 5.170534 3.480064 4.287974 6 7 8 9 10 6 C 0.000000 7 H 1.095035 0.000000 8 C 1.335335 2.110875 0.000000 9 H 2.134794 3.097127 1.080675 0.000000 10 H 2.126691 2.476176 1.080424 1.803776 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333654 -0.866152 0.000000 2 1 0 1.888088 0.061672 0.000000 3 1 0 1.968086 -1.740517 0.000000 4 6 0 0.000000 -0.934713 0.000000 5 1 0 -0.504417 -1.906204 0.000000 6 6 0 -0.909502 0.217460 0.000000 7 1 0 -1.972847 -0.044072 0.000000 8 6 0 -0.531611 1.498209 0.000000 9 1 0 0.499722 1.821029 0.000000 10 1 0 -1.233878 2.319268 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7097453 5.8641225 4.5700718 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7012322788 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\butadiene optimised minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785048 0.000000 0.000000 -0.619435 Ang= -76.55 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 9 Cut=1.00D-07 Err=2.13D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469152211189E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190448 0.000101452 0.000000000 2 1 -0.000057388 0.000057294 0.000000000 3 1 -0.000021208 -0.000038497 0.000000000 4 6 -0.000262620 0.000101949 0.000000000 5 1 -0.000071457 -0.000008857 0.000000000 6 6 0.000484386 0.000024502 0.000000000 7 1 -0.000312418 -0.000124668 0.000000000 8 6 0.000055273 -0.000049297 0.000000000 9 1 0.000012619 -0.000020811 0.000000000 10 1 -0.000017636 -0.000043066 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484386 RMS 0.000128613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315176 RMS 0.000100048 Search for a local minimum. Step number 5 out of a maximum of 43 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 5 DE= -2.95D-05 DEPred=-2.74D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.1040D+00 5.2072D-02 Trust test= 1.07D+00 RLast= 1.74D-02 DXMaxT set to 6.56D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01523 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10502 0.14934 0.16000 Eigenvalues --- 0.16007 0.16009 0.16416 0.18897 0.22447 Eigenvalues --- 0.31688 0.32551 0.36942 0.37230 0.37256 Eigenvalues --- 0.37264 0.37348 0.54614 0.76388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.40072837D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08436 -0.08436 Iteration 1 RMS(Cart)= 0.00071506 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.52D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04253 -0.00008 0.00001 -0.00025 -0.00024 2.04228 R2 2.04145 0.00002 0.00002 0.00004 0.00006 2.04150 R3 2.52357 -0.00016 0.00008 -0.00044 -0.00036 2.52321 R4 2.06856 0.00003 0.00030 -0.00017 0.00013 2.06870 R5 2.77391 0.00019 0.00008 0.00054 0.00062 2.77453 R6 2.06932 -0.00021 -0.00078 -0.00010 -0.00087 2.06844 R7 2.52342 0.00012 0.00015 -0.00005 0.00011 2.52352 R8 2.04218 0.00002 -0.00002 0.00003 0.00001 2.04220 R9 2.04171 -0.00003 -0.00003 -0.00008 -0.00012 2.04159 A1 1.97527 -0.00004 -0.00056 0.00018 -0.00038 1.97489 A2 2.16079 0.00001 0.00036 -0.00025 0.00012 2.16090 A3 2.14713 0.00003 0.00020 0.00007 0.00026 2.14739 A4 2.10106 0.00000 -0.00026 0.00013 -0.00013 2.10094 A5 2.18766 -0.00014 0.00035 -0.00099 -0.00064 2.18702 A6 1.99446 0.00014 -0.00009 0.00086 0.00077 1.99522 A7 1.99786 -0.00032 -0.00028 -0.00187 -0.00215 1.99572 A8 2.18645 0.00008 -0.00006 0.00054 0.00048 2.18693 A9 2.09888 0.00023 0.00034 0.00133 0.00166 2.10054 A10 2.16106 0.00000 0.00025 -0.00023 0.00002 2.16108 A11 2.14710 0.00004 0.00035 -0.00002 0.00033 2.14743 A12 1.97502 -0.00004 -0.00060 0.00025 -0.00035 1.97467 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002978 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-8.714217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.730877 0.233420 0.000000 2 1 0 -4.208010 -0.712407 0.000000 3 1 0 -5.805699 0.124597 0.000000 4 6 0 -4.119408 1.420404 0.000000 5 1 0 -4.705499 2.345003 0.000000 6 6 0 -2.665667 1.626064 0.000000 7 1 0 -2.358567 2.676673 0.000000 8 6 0 -1.748917 0.655065 0.000000 9 1 0 -1.988802 -0.398657 0.000000 10 1 0 -0.686016 0.848520 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080731 0.000000 3 H 1.080317 1.803658 0.000000 4 C 1.335225 2.134651 2.126662 0.000000 5 H 2.111735 3.097620 2.478031 1.094707 0.000000 6 C 2.490892 2.801297 3.480546 1.468216 2.162819 7 H 3.405486 3.860868 4.289033 2.163047 2.370252 8 C 3.011622 2.813738 4.091317 2.490978 3.405476 9 H 2.813982 2.241277 3.852596 2.801512 3.861102 10 H 4.091362 3.852393 5.170611 3.480695 4.289021 6 7 8 9 10 6 C 0.000000 7 H 1.094573 0.000000 8 C 1.335391 2.111532 0.000000 9 H 2.134863 3.097479 1.080683 0.000000 10 H 2.126874 2.477815 1.080362 1.803525 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531947 -1.498378 0.000000 2 1 0 0.499388 -1.821374 0.000000 3 1 0 -1.234168 -2.319335 0.000000 4 6 0 -0.909404 -0.217617 0.000000 5 1 0 -1.971807 0.046363 0.000000 6 6 0 0.000000 0.935051 0.000000 7 1 0 -0.503416 1.906988 0.000000 8 6 0 1.333597 0.865858 0.000000 9 1 0 1.887777 -0.061914 0.000000 10 1 0 1.968752 1.739792 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084883 5.8637014 4.5697548 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7009975338 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= 22 RedAO= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jfa14\Desktop\comp TS\Exercise\1\butadiene optimised minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.785111 0.000000 0.000000 0.619355 Ang= 76.54 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.75D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.469142631077E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002601 -0.000082965 0.000000000 2 1 -0.000011488 -0.000008536 0.000000000 3 1 -0.000022843 -0.000019954 0.000000000 4 6 -0.000037704 0.000146766 0.000000000 5 1 0.000026518 -0.000023481 0.000000000 6 6 0.000181474 -0.000095902 0.000000000 7 1 -0.000044401 0.000035897 0.000000000 8 6 -0.000079937 0.000060311 0.000000000 9 1 -0.000010908 -0.000012286 0.000000000 10 1 -0.000003313 0.000000151 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181474 RMS 0.000054139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113611 RMS 0.000033759 Search for a local minimum. Step number 6 out of a maximum of 43 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 5 6 DE= -9.58D-07 DEPred=-8.71D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.23D-03 DXMaxT set to 6.56D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01525 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10388 0.12075 0.16002 Eigenvalues --- 0.16006 0.16077 0.16538 0.19190 0.22319 Eigenvalues --- 0.31310 0.33925 0.36918 0.37229 0.37258 Eigenvalues --- 0.37268 0.37433 0.60552 0.77767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.68029005D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11963 -0.12308 0.00345 Iteration 1 RMS(Cart)= 0.00024768 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.22D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04228 0.00000 -0.00003 0.00002 -0.00001 2.04227 R2 2.04150 0.00002 0.00001 0.00007 0.00007 2.04158 R3 2.52321 0.00011 -0.00005 0.00025 0.00021 2.52342 R4 2.06870 -0.00003 0.00000 -0.00009 -0.00009 2.06861 R5 2.77453 0.00004 0.00007 0.00015 0.00022 2.77475 R6 2.06844 0.00002 -0.00007 0.00005 -0.00002 2.06842 R7 2.52352 -0.00010 0.00001 -0.00021 -0.00020 2.52332 R8 2.04220 0.00001 0.00000 0.00004 0.00004 2.04223 R9 2.04159 0.00000 -0.00001 -0.00001 -0.00002 2.04157 A1 1.97489 -0.00002 -0.00002 -0.00015 -0.00018 1.97472 A2 2.16090 0.00001 0.00000 0.00006 0.00006 2.16096 A3 2.14739 0.00001 0.00002 0.00009 0.00011 2.14750 A4 2.10094 0.00003 0.00000 0.00014 0.00014 2.10108 A5 2.18702 -0.00004 -0.00009 -0.00013 -0.00022 2.18680 A6 1.99522 0.00001 0.00010 -0.00002 0.00008 1.99530 A7 1.99572 -0.00004 -0.00025 -0.00021 -0.00046 1.99526 A8 2.18693 -0.00003 0.00006 -0.00017 -0.00011 2.18682 A9 2.10054 0.00007 0.00019 0.00038 0.00056 2.10110 A10 2.16108 -0.00001 -0.00001 -0.00006 -0.00007 2.16101 A11 2.14743 0.00000 0.00002 0.00003 0.00006 2.14749 A12 1.97467 0.00001 -0.00002 0.00003 0.00002 1.97469 D1 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-6.843439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0803 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3354 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1531 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8106 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0364 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3749 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.3072 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3179 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3462 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.3018 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.352 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.821 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0387 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1403 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.730877 0.233420 0.000000 2 1 0 -4.208010 -0.712407 0.000000 3 1 0 -5.805699 0.124597 0.000000 4 6 0 -4.119408 1.420404 0.000000 5 1 0 -4.705499 2.345003 0.000000 6 6 0 -2.665667 1.626064 0.000000 7 1 0 -2.358567 2.676673 0.000000 8 6 0 -1.748917 0.655065 0.000000 9 1 0 -1.988802 -0.398657 0.000000 10 1 0 -0.686016 0.848520 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080731 0.000000 3 H 1.080317 1.803658 0.000000 4 C 1.335225 2.134651 2.126662 0.000000 5 H 2.111735 3.097620 2.478031 1.094707 0.000000 6 C 2.490892 2.801297 3.480546 1.468216 2.162819 7 H 3.405486 3.860868 4.289033 2.163047 2.370252 8 C 3.011622 2.813738 4.091317 2.490978 3.405476 9 H 2.813982 2.241277 3.852596 2.801512 3.861102 10 H 4.091362 3.852393 5.170611 3.480695 4.289021 6 7 8 9 10 6 C 0.000000 7 H 1.094573 0.000000 8 C 1.335391 2.111532 0.000000 9 H 2.134863 3.097479 1.080683 0.000000 10 H 2.126874 2.477815 1.080362 1.803525 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531947 -1.498378 0.000000 2 1 0 0.499388 -1.821374 0.000000 3 1 0 -1.234168 -2.319335 0.000000 4 6 0 -0.909404 -0.217617 0.000000 5 1 0 -1.971807 0.046363 0.000000 6 6 0 0.000000 0.935051 0.000000 7 1 0 -0.503416 1.906988 0.000000 8 6 0 1.333597 0.865858 0.000000 9 1 0 1.887777 -0.061914 0.000000 10 1 0 1.968752 1.739792 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7084883 5.8637014 4.5697548 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.03447 -0.94041 -0.80966 -0.67670 -0.62063 Alpha occ. eigenvalues -- -0.55079 -0.52091 -0.45601 -0.43941 -0.43742 Alpha occ. eigenvalues -- -0.35167 Alpha virt. eigenvalues -- 0.01102 0.07397 0.16139 0.18988 0.21342 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23272 0.23405 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03447 -0.94041 -0.80966 -0.67670 -0.62063 1 1 C 1S 0.37201 -0.47536 0.36562 -0.23641 0.05414 2 1PX -0.01480 0.07046 0.05369 -0.17491 -0.33415 3 1PY 0.15476 -0.08145 -0.15790 0.31026 -0.19943 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15109 -0.16811 0.23392 -0.26255 -0.14144 6 3 H 1S 0.12408 -0.21218 0.21789 -0.19470 0.26262 7 4 C 1S 0.50471 -0.32689 -0.29117 0.30667 -0.01055 8 1PX 0.11090 0.05353 0.05408 -0.21160 -0.43083 9 1PY -0.01485 0.24187 -0.32551 -0.04369 -0.05121 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17942 -0.14398 -0.20633 0.26388 0.26163 12 6 C 1S 0.50454 0.32720 -0.29117 -0.30663 -0.01066 13 1PX 0.04011 0.22270 0.32915 0.00658 -0.05045 14 1PY -0.10444 0.10830 0.02313 -0.21615 0.43084 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17939 0.14419 -0.20629 -0.26397 0.26158 17 8 C 1S 0.37175 0.47549 0.36576 0.23637 0.05417 18 1PX -0.15387 -0.09567 0.16608 0.34243 0.11635 19 1PY -0.02162 0.04957 -0.01549 -0.09804 0.37118 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15100 0.16818 0.23402 0.26261 -0.14126 22 10 H 1S 0.12398 0.21221 0.21796 0.19462 0.26259 6 7 8 9 10 O O O O O Eigenvalues -- -0.55079 -0.52091 -0.45601 -0.43941 -0.43742 1 1 C 1S -0.01546 0.04072 -0.03633 0.00185 0.00000 2 1PX -0.27684 0.33480 0.37621 0.29832 0.00000 3 1PY 0.36998 0.36767 -0.15656 0.18269 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43725 5 2 H 1S -0.28163 0.15370 0.28795 0.20889 0.00000 6 3 H 1S -0.08510 -0.33755 -0.11925 -0.27513 0.00000 7 4 C 1S 0.01050 0.04943 0.08357 -0.05100 0.00000 8 1PX 0.06171 0.23465 -0.27739 -0.37919 0.00000 9 1PY -0.42694 -0.16744 0.22502 -0.23805 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55589 11 5 H 1S -0.11680 -0.16693 0.31676 0.23610 0.00000 12 6 C 1S 0.01044 -0.04947 -0.08351 -0.05121 0.00000 13 1PX 0.42947 -0.21761 0.28319 0.14388 0.00000 14 1PY 0.03937 0.18943 -0.21811 0.42371 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55571 16 7 H 1S -0.11665 0.16709 -0.31713 0.23547 0.00000 17 8 C 1S -0.01537 -0.04075 0.03641 0.00193 0.00000 18 1PX -0.42401 0.27991 -0.23965 -0.10873 0.00000 19 1PY 0.18329 0.41106 0.33018 -0.33216 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43701 21 9 H 1S -0.28160 -0.15355 -0.28838 0.20841 0.00000 22 10 H 1S -0.08490 0.33757 0.11982 -0.27498 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35167 0.01102 0.07397 0.16139 0.18988 1 1 C 1S 0.00000 0.00000 0.00000 -0.01010 -0.09276 2 1PX 0.00000 0.00000 0.00000 0.09274 0.23825 3 1PY 0.00000 0.00000 0.00000 0.10683 -0.21757 4 1PZ -0.56527 0.55572 -0.42481 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 -0.09297 -0.24174 6 3 H 1S 0.00000 0.00000 0.00000 0.22264 0.08013 7 4 C 1S 0.00000 0.00000 0.00000 0.27637 -0.02249 8 1PX 0.00000 0.00000 0.00000 0.38171 0.30649 9 1PY 0.00000 0.00000 0.00000 0.44317 -0.26186 10 1PZ -0.42459 -0.43702 0.56544 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05710 0.39941 12 6 C 1S 0.00000 0.00000 0.00000 -0.27652 -0.02181 13 1PX 0.00000 0.00000 0.00000 0.34243 0.32579 14 1PY 0.00000 0.00000 0.00000 0.47406 -0.23740 15 1PZ 0.42482 -0.43724 -0.56527 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05668 0.39895 17 8 C 1S 0.00000 0.00000 0.00000 0.01006 -0.09315 18 1PX 0.00000 0.00000 0.00000 0.08245 0.26719 19 1PY 0.00000 0.00000 0.00000 0.11496 -0.18122 20 1PZ 0.56545 0.55589 0.42459 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09281 -0.24160 22 10 H 1S 0.00000 0.00000 0.00000 -0.22257 0.08048 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21557 0.21592 0.23005 0.23272 1 1 C 1S 0.12981 0.16369 0.12265 0.42453 -0.19157 2 1PX 0.17187 -0.23926 0.20337 0.10577 0.29255 3 1PY 0.07581 0.38614 0.41661 -0.14903 0.24819 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.26167 0.21770 -0.17665 -0.39242 -0.05591 6 3 H 1S 0.06489 -0.00846 0.33793 -0.32286 0.46100 7 4 C 1S -0.34728 -0.29417 -0.26489 -0.01778 -0.04029 8 1PX 0.17846 -0.15096 -0.03280 -0.08742 -0.25261 9 1PY -0.13359 0.31111 0.23499 0.11770 -0.10542 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45304 0.01800 0.10186 -0.07580 -0.15823 12 6 C 1S 0.34650 0.30786 -0.24975 -0.01725 0.04050 13 1PX -0.17227 0.34974 -0.21800 -0.13423 -0.04343 14 1PY 0.14248 -0.07298 -0.02660 0.05691 -0.27012 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45293 -0.02365 0.10141 -0.07536 0.15821 17 8 C 1S -0.12919 -0.17070 0.11423 0.42473 0.19049 18 1PX 0.03266 0.44902 -0.33493 0.17075 0.17297 19 1PY 0.18463 -0.12712 -0.30261 -0.06775 0.34166 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26158 -0.20734 -0.18870 -0.39282 0.05627 22 10 H 1S -0.06463 -0.00859 0.33836 -0.32388 -0.45964 21 22 V V Eigenvalues -- 0.23405 0.24473 1 1 C 1S 0.14718 0.36598 2 1PX -0.32845 0.17964 3 1PY 0.07831 -0.03729 4 1PZ 0.00000 0.00000 5 2 H 1S 0.18407 -0.41304 6 3 H 1S -0.24423 -0.15249 7 4 C 1S -0.30114 0.02250 8 1PX 0.22223 -0.23607 9 1PY 0.13582 0.18694 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33486 -0.21724 12 6 C 1S -0.30112 -0.02332 13 1PX -0.08071 0.23630 14 1PY -0.24800 -0.18659 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33506 0.21791 17 8 C 1S 0.14819 -0.36552 18 1PX -0.15196 -0.07866 19 1PY 0.30105 0.16645 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18291 0.41331 22 10 H 1S -0.24506 0.15217 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.01737 1.13913 3 1PY -0.06062 0.02427 1.04301 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.55319 0.78345 -0.21544 0.00000 0.84847 6 3 H 1S 0.55666 -0.55036 -0.59577 0.00000 -0.00073 7 4 C 1S 0.32468 -0.13276 0.49525 0.00000 0.00426 8 1PX 0.16052 0.06001 0.21557 0.00000 -0.00699 9 1PY -0.48157 0.20063 -0.54436 0.00000 0.01847 10 1PZ 0.00000 0.00000 0.00000 0.96613 0.00000 11 5 H 1S -0.00907 0.01718 -0.01856 0.00000 0.08905 12 6 C 1S -0.00325 -0.01800 -0.01242 0.00000 -0.02032 13 1PX -0.00081 0.01237 0.01807 0.00000 0.01645 14 1PY 0.01672 0.00225 0.02829 0.00000 0.02193 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03980 -0.01127 0.05093 0.00000 0.00663 17 8 C 1S -0.01939 -0.01384 -0.00487 0.00000 0.00205 18 1PX 0.00152 -0.01163 0.00897 0.00000 -0.00791 19 1PY 0.01460 0.01621 -0.00561 0.00000 -0.00947 20 1PZ 0.00000 0.00000 0.00000 -0.25708 0.00000 21 9 H 1S 0.00204 0.00736 0.00989 0.00000 0.03304 22 10 H 1S 0.00667 0.00520 -0.00158 0.00000 -0.00268 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S -0.01490 1.10534 8 1PX -0.00963 -0.05843 1.05616 9 1PY 0.00496 0.02708 -0.02557 0.97363 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 H 1S -0.02251 0.56163 -0.78259 0.19529 0.00000 12 6 C 1S 0.05299 0.26368 0.31764 0.35518 0.00000 13 1PX -0.04307 -0.27152 -0.20631 -0.33805 0.00000 14 1PY -0.06704 -0.39148 -0.39540 -0.38174 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25708 16 7 H 1S -0.01326 -0.02344 -0.01939 -0.01618 0.00000 17 8 C 1S 0.00666 -0.00324 -0.01647 -0.00310 0.00000 18 1PX 0.00275 0.00789 0.02285 0.02057 0.00000 19 1PY -0.00469 0.02038 0.00475 0.01782 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S -0.00268 -0.02031 -0.01749 -0.02109 0.00000 22 10 H 1S 0.00713 0.05297 0.05518 0.05747 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S -0.02342 1.10537 13 1PX 0.01118 -0.03996 0.98966 14 1PY 0.02262 0.05050 -0.04146 1.04011 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 H 1S -0.01271 0.56170 -0.37182 0.71573 0.00000 17 8 C 1S 0.03981 0.32461 0.50573 -0.04414 0.00000 18 1PX -0.05216 -0.51245 -0.60590 0.05638 0.00000 19 1PY -0.00088 0.01389 0.04136 0.12142 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96613 21 9 H 1S 0.00663 0.00424 -0.01962 0.00252 0.00000 22 10 H 1S -0.01326 -0.01491 -0.00709 0.00819 0.00000 16 17 18 19 20 16 7 H 1S 0.86235 17 8 C 1S -0.00907 1.12019 18 1PX 0.02202 0.06295 1.03719 19 1PY -0.01236 -0.00278 -0.00010 1.14493 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02142 21 9 H 1S 0.08901 0.55322 0.39181 -0.71182 0.00000 22 10 H 1S -0.02250 0.55664 0.45137 0.67389 0.00000 21 22 21 9 H 1S 0.84849 22 10 H 1S -0.00071 0.85175 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.00000 1.13913 3 1PY 0.00000 0.00000 1.04301 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84847 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85173 7 4 C 1S 0.00000 1.10534 8 1PX 0.00000 0.00000 1.05616 9 1PY 0.00000 0.00000 0.00000 0.97363 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86233 12 6 C 1S 0.00000 1.10537 13 1PX 0.00000 0.00000 0.98966 14 1PY 0.00000 0.00000 0.00000 1.04011 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86235 17 8 C 1S 0.00000 1.12019 18 1PX 0.00000 0.00000 1.03719 19 1PY 0.00000 0.00000 0.00000 1.14493 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02142 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84849 22 10 H 1S 0.00000 0.85175 Gross orbital populations: 1 1 1 C 1S 1.12016 2 1PX 1.13913 3 1PY 1.04301 4 1PZ 1.02143 5 2 H 1S 0.84847 6 3 H 1S 0.85173 7 4 C 1S 1.10534 8 1PX 1.05616 9 1PY 0.97363 10 1PZ 0.97857 11 5 H 1S 0.86233 12 6 C 1S 1.10537 13 1PX 0.98966 14 1PY 1.04011 15 1PZ 0.97858 16 7 H 1S 0.86235 17 8 C 1S 1.12019 18 1PX 1.03719 19 1PY 1.14493 20 1PZ 1.02142 21 9 H 1S 0.84849 22 10 H 1S 0.85175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848468 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851734 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113711 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113712 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862350 0.000000 0.000000 0.000000 8 C 0.000000 4.323731 0.000000 0.000000 9 H 0.000000 0.000000 0.848491 0.000000 10 H 0.000000 0.000000 0.000000 0.851746 Mulliken charges: 1 1 C -0.323722 2 H 0.151532 3 H 0.148266 4 C -0.113711 5 H 0.137665 6 C -0.113712 7 H 0.137650 8 C -0.323731 9 H 0.151509 10 H 0.148254 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023924 4 C 0.023954 6 C 0.023938 8 C -0.023968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0570 Y= 0.0452 Z= 0.0000 Tot= 0.0727 N-N= 7.070099753384D+01 E-N=-1.145168427360D+02 KE=-1.311516698507D+01 Symmetry A' KE=-1.164047027699D+01 Symmetry A" KE=-1.474696708078D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034468 -1.014464 2 O -0.940405 -0.918061 3 O -0.809664 -0.795577 4 O -0.676702 -0.666240 5 O -0.620626 -0.584027 6 O -0.550790 -0.482093 7 O -0.520906 -0.489663 8 O -0.456010 -0.443472 9 O -0.439410 -0.426638 10 O -0.437425 -0.402457 11 O -0.351673 -0.334891 12 V 0.011019 -0.246708 13 V 0.073966 -0.204902 14 V 0.161392 -0.165043 15 V 0.189875 -0.192013 16 V 0.213418 -0.227055 17 V 0.215566 -0.130230 18 V 0.215924 -0.165492 19 V 0.230054 -0.221610 20 V 0.232721 -0.178874 21 V 0.234048 -0.179217 22 V 0.244728 -0.191822 Total kinetic energy from orbitals=-1.311516698507D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C4H6|JFA14|03-Nov-2016|0| |# opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full| |Title Card Required||0,1|C,-4.7308766475,0.2334202313,0.|H,-4.2080102 382,-0.7124070475,0.|H,-5.8056986746,0.1245969138,0.|C,-4.1194084808,1 .4204043088,0.|H,-4.7054992669,2.3450025381,0.|C,-2.6656673599,1.62606 37374,0.|H,-2.3585671057,2.6766725441,0.|C,-1.7489171406,0.6550654574, 0.|H,-1.9888019518,-0.398657095,0.|H,-0.686016174,0.8485198116,0.||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=0.0469143|RMSD=4.237e-009|RMSF=5.4 14e-005|Dipole=-0.0039251,0.028339,0.|PG=CS [SG(C4H6)]||@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 19:28:28 2016.