Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15244. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\en do\reactants form IRC\diene 3 minimum.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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 -0.66474 -0.21966 0.95725 C -1.06472 1.12673 0.46838 H -1.0855 -2.3574 0.74925 C -1.44574 -1.36814 0.46662 C -2.32184 1.21682 -0.29382 C -3.01661 0.12184 -0.65751 C -2.55033 -1.20969 -0.28773 H -2.65421 2.21961 -0.5632 H -3.93761 0.18717 -1.23423 H -3.12971 -2.05961 -0.64635 C 0.35815 -0.4098 1.80969 H 0.94063 0.39528 2.234 H 0.64568 -1.38153 2.18187 C -0.31783 2.22437 0.67373 H 0.63648 2.21757 1.18443 H -0.5952 3.20699 0.31994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4872 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.473 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.345 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4729 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3434 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3469 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4585 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0805 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0796 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.986 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 122.7415 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 120.2725 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.0671 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 122.6773 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.241 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.487 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 121.9814 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.5312 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 122.0258 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.3797 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.5876 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.5874 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 122.0522 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.3602 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.7684 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 121.9219 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.3096 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 123.6089 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 123.2494 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 113.0614 calculate D2E/DX2 analytically ! ! A22 A(2,14,15) 123.8597 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 123.3819 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.7371 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 9.0193 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.5922 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) -170.9119 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) 10.4766 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 174.0697 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -6.1651 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,3) -5.9972 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,7) 173.7679 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) 2.4914 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 179.0048 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,12) -177.4377 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,13) -0.9243 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) -6.6833 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) 174.2526 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) 171.9639 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) -7.1002 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) 1.52 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 179.7171 calculate D2E/DX2 analytically ! ! D19 D(5,2,14,15) -177.0488 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,16) 1.1483 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,6) 0.3209 calculate D2E/DX2 analytically ! ! D22 D(1,4,7,10) -179.7219 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,6) -179.9258 calculate D2E/DX2 analytically ! ! D24 D(3,4,7,10) 0.0315 calculate D2E/DX2 analytically ! ! D25 D(2,5,6,7) 0.8519 calculate D2E/DX2 analytically ! ! D26 D(2,5,6,9) -179.0247 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,7) 179.8676 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,9) -0.009 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,4) 2.5476 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) -177.4115 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,4) -177.5701 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,10) 2.4708 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664735 -0.219664 0.957254 2 6 0 -1.064722 1.126730 0.468376 3 1 0 -1.085498 -2.357398 0.749246 4 6 0 -1.445737 -1.368136 0.466618 5 6 0 -2.321841 1.216816 -0.293818 6 6 0 -3.016614 0.121842 -0.657512 7 6 0 -2.550331 -1.209691 -0.287730 8 1 0 -2.654214 2.219606 -0.563195 9 1 0 -3.937610 0.187172 -1.234234 10 1 0 -3.129714 -2.059607 -0.646352 11 6 0 0.358153 -0.409799 1.809690 12 1 0 0.940629 0.395284 2.234002 13 1 0 0.645682 -1.381530 2.181870 14 6 0 -0.317832 2.224367 0.673730 15 1 0 0.636482 2.217571 1.184427 16 1 0 -0.595203 3.206987 0.319939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487201 0.000000 3 H 2.188656 3.495492 0.000000 4 C 1.472982 2.523793 1.090087 0.000000 5 C 2.524808 1.472889 3.923204 2.833337 0.000000 6 C 2.873226 2.467247 3.443081 2.439540 1.346830 7 C 2.466903 2.870121 2.130325 1.346950 2.437249 8 H 3.495687 2.187465 5.013216 3.923369 1.090240 9 H 3.959779 3.469169 4.306225 3.394306 2.134305 10 H 3.468871 3.957215 2.493029 2.133685 3.392917 11 C 1.345027 2.486889 2.646094 2.444641 3.775313 12 H 2.141364 2.770177 3.726520 3.453699 4.208147 13 H 2.137010 3.486103 2.449840 2.704866 4.656890 14 C 2.484757 1.343437 4.646244 3.771093 2.442818 15 H 2.772163 2.144005 4.907641 4.208109 3.455198 16 H 3.486107 2.137744 5.602417 4.655821 2.705320 6 7 8 9 10 6 C 0.000000 7 C 1.458471 0.000000 8 H 2.130925 3.441911 0.000000 9 H 1.088628 2.184408 2.495634 0.000000 10 H 2.184407 1.089335 4.306353 2.458926 0.000000 11 C 4.214117 3.674000 4.649592 5.298625 4.573754 12 H 4.908706 4.595855 4.906665 5.989089 5.557933 13 H 4.871820 4.042642 5.602935 5.927660 4.765736 14 C 3.671000 4.207281 2.643612 4.570917 5.291666 15 H 4.596730 4.906032 3.725972 5.558305 5.985836 16 H 4.041876 4.868145 2.448341 4.765125 5.924059 11 12 13 14 15 11 C 0.000000 12 H 1.080499 0.000000 13 H 1.079561 1.801882 0.000000 14 C 2.947235 2.713617 4.025586 0.000000 15 H 2.715050 2.124816 3.734770 1.082392 0.000000 16 H 4.026088 3.732036 5.105004 1.080576 1.800925 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.622886 -0.741914 -0.012527 2 6 0 -0.617421 0.745224 0.000046 3 1 0 0.663820 -2.502119 0.177951 4 6 0 0.683007 -1.415983 0.087224 5 6 0 0.692717 1.411457 -0.095211 6 6 0 1.849053 0.721971 -0.057158 7 6 0 1.842833 -0.731514 0.063185 8 1 0 0.678371 2.498086 -0.182715 9 1 0 2.817926 1.215326 -0.111885 10 1 0 2.808210 -1.231401 0.132557 11 6 0 -1.753113 -1.464418 -0.110875 12 1 0 -2.734328 -1.027095 -0.226826 13 1 0 -1.765412 -2.543606 -0.136415 14 6 0 -1.739763 1.473692 0.120486 15 1 0 -2.726574 1.045585 0.240913 16 1 0 -1.748569 2.554129 0.135397 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2100208 2.3561481 1.3650658 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.177083703626 -1.402014037811 -0.023671819389 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 -1.166757063481 1.408269967914 0.000087605551 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 1.254438047180 -4.728319448876 0.336278823161 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 10 - 13 1.290695987893 -2.675820606746 0.164830216849 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 C5 Shell 5 SP 6 bf 14 - 17 1.309045878943 2.667267965382 -0.179923330631 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 C6 Shell 6 SP 6 bf 18 - 21 3.494202921315 1.364327444981 -0.108013384527 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 C7 Shell 7 SP 6 bf 22 - 25 3.482450037066 -1.382360400649 0.119402499013 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 H8 Shell 8 S 6 bf 26 - 26 1.281935183742 4.720697705602 -0.345280966876 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 H9 Shell 9 S 6 bf 27 - 27 5.325108639880 2.296632658111 -0.211432809100 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 28 - 28 5.306747345235 -2.327010289480 0.250497004018 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 C11 Shell 11 SP 6 bf 29 - 32 -3.312904223374 -2.767348229386 -0.209522999727 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 H12 Shell 12 S 6 bf 33 - 33 -5.167130996556 -1.940928363134 -0.428638289536 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 H13 Shell 13 S 6 bf 34 - 34 -3.336144707909 -4.806719516622 -0.257786494249 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 C14 Shell 14 SP 6 bf 35 - 38 -3.287676333254 2.784873466812 0.227684605477 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 H15 Shell 15 S 6 bf 39 - 39 -5.152477875113 1.975869616922 0.455259895970 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 H16 Shell 16 S 6 bf 40 - 40 -3.304316645361 4.826604214493 0.255862480917 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6668299659 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.874086095967E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.38D-02 Max=7.44D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=2.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.41D-05 Max=4.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.27D-05 Max=8.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.30D-06 Max=1.82D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.72D-07 Max=3.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=7.59D-08 Max=7.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.47D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08640 -1.00848 -0.98642 -0.89956 -0.83225 Alpha occ. eigenvalues -- -0.76365 -0.71694 -0.62519 -0.60154 -0.58953 Alpha occ. eigenvalues -- -0.52490 -0.52005 -0.50470 -0.48825 -0.48349 Alpha occ. eigenvalues -- -0.44525 -0.42367 -0.39571 -0.39411 -0.31584 Alpha virt. eigenvalues -- -0.02475 0.04200 0.04223 0.09756 0.14385 Alpha virt. eigenvalues -- 0.14695 0.15775 0.17098 0.19260 0.20039 Alpha virt. eigenvalues -- 0.20154 0.21478 0.21783 0.22086 0.22207 Alpha virt. eigenvalues -- 0.22540 0.22708 0.23024 0.23128 0.24218 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08640 -1.00848 -0.98642 -0.89956 -0.83225 1 1 C 1S 0.39071 -0.30246 0.30508 0.14515 -0.16422 2 1PX 0.05282 0.18153 0.00265 -0.16586 -0.24514 3 1PY 0.04502 -0.01817 -0.20340 -0.09599 -0.06859 4 1PZ 0.00191 0.00823 -0.00228 -0.02040 -0.01595 5 2 C 1S 0.39205 -0.30393 -0.30289 -0.14539 -0.16328 6 1PX 0.05242 0.18198 -0.00445 0.16391 -0.24550 7 1PY -0.04455 0.01601 -0.20391 -0.09659 0.07089 8 1PZ 0.00007 -0.01034 -0.00428 -0.02186 0.01792 9 3 H 1S 0.10934 0.03182 0.17493 -0.11645 -0.08744 10 4 C 1S 0.35021 0.13596 0.37937 -0.28251 -0.21136 11 1PX -0.00249 0.18011 -0.03846 -0.19182 0.15710 12 1PY 0.11830 0.05402 0.00141 -0.01391 -0.01209 13 1PZ -0.00956 0.00140 -0.00548 -0.00850 0.00236 14 5 C 1S 0.35130 0.13518 -0.37856 0.28173 -0.21270 15 1PX -0.00345 0.18037 0.03808 0.19219 0.15628 16 1PY -0.11820 -0.05516 0.00078 -0.01478 0.01104 17 1PZ 0.01083 -0.00023 -0.00647 -0.00685 -0.00067 18 6 C 1S 0.33538 0.36887 -0.17444 0.28862 0.28393 19 1PX -0.11636 -0.02781 0.08419 -0.07104 0.19096 20 1PY -0.04618 -0.06026 -0.12015 0.18828 -0.12517 21 1PZ 0.00520 0.00506 0.00620 -0.01525 0.00950 22 7 C 1S 0.33517 0.36896 0.17438 -0.28752 0.28504 23 1PX -0.11568 -0.02731 -0.08522 0.07288 0.19163 24 1PY 0.04707 0.06025 -0.12004 0.18869 0.12308 25 1PZ -0.00620 -0.00553 0.00551 -0.01441 -0.00700 26 8 H 1S 0.10981 0.03123 -0.17469 0.11600 -0.08823 27 9 H 1S 0.09897 0.14316 -0.07024 0.14194 0.19338 28 10 H 1S 0.09886 0.14314 0.07021 -0.14135 0.19386 29 11 C 1S 0.18680 -0.33381 0.30686 0.35127 0.29594 30 1PX 0.08764 -0.06676 0.11024 0.03702 -0.10744 31 1PY 0.06113 -0.08540 0.00848 0.00954 -0.00928 32 1PZ 0.00672 -0.00671 0.00727 -0.00136 -0.00952 33 12 H 1S 0.06693 -0.14846 0.09134 0.14024 0.19828 34 13 H 1S 0.06216 -0.11382 0.13948 0.15631 0.14346 35 14 C 1S 0.18811 -0.33529 -0.30504 -0.34910 0.29778 36 1PX 0.08791 -0.06672 -0.10991 -0.03725 -0.10742 37 1PY -0.06193 0.08598 0.00858 0.00964 0.01029 38 1PZ -0.00827 0.00922 0.00966 0.00090 0.00922 39 15 H 1S 0.06693 -0.14833 -0.09005 -0.13856 0.19880 40 16 H 1S 0.06248 -0.11421 -0.13862 -0.15512 0.14447 6 7 8 9 10 O O O O O Eigenvalues -- -0.76365 -0.71694 -0.62519 -0.60154 -0.58953 1 1 C 1S -0.22542 -0.19685 0.09888 -0.02718 0.21338 2 1PX 0.03253 -0.16205 -0.13891 -0.16804 -0.14698 3 1PY -0.30866 0.11282 -0.07813 0.26261 -0.08028 4 1PZ 0.00130 -0.02712 0.00161 -0.00194 -0.03360 5 2 C 1S -0.22482 0.19673 0.10060 -0.02739 -0.21139 6 1PX 0.03525 0.16273 -0.13966 -0.16949 0.14558 7 1PY 0.30895 0.11127 0.07973 -0.26134 -0.08081 8 1PZ -0.00044 -0.02775 -0.00014 0.00261 -0.03615 9 3 H 1S 0.25015 -0.07916 0.18996 0.08541 -0.24340 10 4 C 1S 0.27446 -0.14273 0.01162 0.07024 -0.17353 11 1PX 0.03799 0.28591 -0.06289 0.28589 0.02468 12 1PY -0.20845 0.01824 -0.28521 -0.09209 0.21718 13 1PZ 0.01298 0.00510 0.01997 0.02571 -0.02883 14 5 C 1S 0.27491 0.14173 0.00987 0.07077 0.17343 15 1PX 0.03810 -0.28579 -0.06128 0.28643 -0.02546 16 1PY 0.20844 0.01895 0.28423 0.09124 0.22008 17 1PZ -0.01218 0.00269 -0.01898 -0.02361 -0.03058 18 6 C 1S -0.09105 -0.23966 0.02974 -0.02948 -0.18515 19 1PX -0.10627 -0.08601 0.35326 -0.11910 -0.14072 20 1PY 0.20420 -0.14448 0.14395 0.30243 -0.08015 21 1PZ -0.01430 0.01423 -0.01265 -0.02782 0.00246 22 7 C 1S -0.09020 0.24007 0.02765 -0.02944 0.18558 23 1PX -0.10728 0.08508 0.35043 -0.12107 0.14470 24 1PY -0.20408 -0.14389 -0.14532 -0.30168 -0.08113 25 1PZ 0.01303 0.01513 0.01820 0.02571 0.00499 26 8 H 1S 0.25046 0.07840 0.18813 0.08586 0.24537 27 9 H 1S -0.04300 -0.19676 0.26569 0.00459 -0.20520 28 10 H 1S -0.04217 0.19666 0.26343 0.00482 0.20816 29 11 C 1S 0.17296 0.25482 -0.09044 -0.02961 -0.03485 30 1PX -0.05860 -0.21399 0.25229 -0.18989 0.26641 31 1PY -0.17857 -0.06489 0.09889 0.28890 0.24722 32 1PZ -0.00770 -0.02931 0.03121 -0.00942 0.01909 33 12 H 1S 0.07771 0.21261 -0.17791 0.18330 -0.11289 34 13 H 1S 0.18734 0.16478 -0.10806 -0.19658 -0.19269 35 14 C 1S 0.17232 -0.25531 -0.09119 -0.02957 0.03368 36 1PX -0.05725 0.21366 0.25402 -0.19104 -0.26282 37 1PY 0.17941 -0.06682 -0.10308 -0.28605 0.24837 38 1PZ 0.00811 -0.03061 -0.03450 0.01168 0.02208 39 15 H 1S 0.07749 -0.21284 -0.17947 0.18220 0.11193 40 16 H 1S 0.18723 -0.16549 -0.11041 -0.19512 0.19215 11 12 13 14 15 O O O O O Eigenvalues -- -0.52490 -0.52005 -0.50470 -0.48825 -0.48349 1 1 C 1S 0.04394 -0.05358 0.00614 0.01633 0.06581 2 1PX 0.18057 -0.30954 -0.14732 -0.02631 -0.01787 3 1PY 0.02331 -0.23777 0.03784 -0.00050 0.17243 4 1PZ -0.00997 -0.01695 -0.10929 0.39360 0.00353 5 2 C 1S -0.04230 -0.05664 -0.00747 -0.02308 0.06452 6 1PX -0.16927 -0.31697 0.14002 0.03869 -0.01201 7 1PY 0.01643 0.23906 0.04682 0.01033 -0.17136 8 1PZ -0.01018 0.03177 -0.11147 0.39278 0.02265 9 3 H 1S -0.29387 -0.06679 0.10985 -0.00198 -0.16516 10 4 C 1S 0.06671 -0.02524 0.07017 0.01359 -0.06954 11 1PX 0.03251 0.20582 0.10597 -0.02557 0.19886 12 1PY 0.44966 0.06306 -0.11739 0.03833 0.16607 13 1PZ -0.05382 -0.00661 -0.05371 0.35490 0.00446 14 5 C 1S -0.06612 -0.02587 -0.06967 -0.00879 -0.07044 15 1PX -0.03630 0.20837 -0.10481 0.00207 0.19590 16 1PY 0.45012 -0.04415 -0.11664 0.04777 -0.16702 17 1PZ -0.05373 0.01440 -0.05450 0.35496 0.02532 18 6 C 1S -0.02928 0.04943 0.06547 -0.00046 -0.01562 19 1PX 0.31460 -0.27601 0.12940 0.02007 -0.00885 20 1PY 0.02527 -0.07165 0.00683 0.01696 0.39644 21 1PZ -0.02805 0.01472 -0.06478 0.35085 -0.01844 22 7 C 1S 0.02791 0.05282 -0.06383 -0.00039 -0.01667 23 1PX -0.30480 -0.28195 -0.13472 -0.01745 -0.01486 24 1PY 0.02278 0.07416 0.01513 0.04268 -0.39395 25 1PZ -0.03180 -0.01319 -0.06752 0.34843 0.04620 26 8 H 1S 0.29465 -0.05324 -0.10954 0.01240 -0.16715 27 9 H 1S 0.19742 -0.18243 0.12958 0.00573 0.12480 28 10 H 1S -0.19059 -0.18486 -0.13553 -0.01008 0.12246 29 11 C 1S 0.02183 0.02229 0.03433 0.01776 0.02865 30 1PX -0.15143 0.33487 -0.15413 -0.09737 0.13538 31 1PY -0.03007 0.11560 0.44872 0.11833 -0.28511 32 1PZ -0.03176 0.04016 -0.07566 0.24512 0.01187 33 12 H 1S 0.10067 -0.18695 0.23598 0.08566 -0.18090 34 13 H 1S 0.02660 -0.08119 -0.30302 -0.08173 0.22636 35 14 C 1S -0.02232 0.02236 -0.03478 -0.01884 0.02650 36 1PX 0.13938 0.33630 0.16287 0.08384 0.14379 37 1PY -0.02540 -0.12633 0.44132 0.09522 0.29849 38 1PZ -0.03262 -0.03928 -0.07964 0.24628 0.00272 39 15 H 1S -0.09474 -0.18663 -0.23805 -0.06706 -0.18839 40 16 H 1S -0.02267 -0.08732 0.29804 0.06306 0.23582 16 17 18 19 20 O O O O O Eigenvalues -- -0.44525 -0.42367 -0.39571 -0.39411 -0.31584 1 1 C 1S 0.06345 0.02293 0.00119 0.00690 0.00197 2 1PX 0.29308 -0.12314 0.03886 0.00815 -0.01170 3 1PY -0.01378 0.36841 -0.00341 0.05638 0.00629 4 1PZ -0.00480 0.04379 -0.35673 -0.34980 0.23336 5 2 C 1S -0.06296 0.02298 -0.00057 0.00400 0.00376 6 1PX -0.29195 -0.12657 -0.04099 0.01133 -0.01385 7 1PY -0.01309 -0.36708 0.00788 -0.05801 -0.00536 8 1PZ -0.00138 -0.04605 -0.36337 0.34164 -0.23186 9 3 H 1S -0.02499 0.23659 0.00027 0.03823 -0.00538 10 4 C 1S 0.02194 -0.02969 0.00651 -0.00560 0.00305 11 1PX -0.34014 0.11217 -0.01988 0.03366 0.00742 12 1PY 0.04618 -0.27970 0.02380 -0.08040 -0.02290 13 1PZ -0.05190 0.08994 0.22437 -0.41735 -0.36613 14 5 C 1S -0.02215 -0.03021 -0.00566 -0.00654 0.00262 15 1PX 0.34096 0.11454 0.01544 0.02926 0.00450 16 1PY 0.04430 0.28048 0.01762 0.08042 0.02275 17 1PZ -0.04723 -0.08037 0.21875 0.42186 0.36579 18 6 C 1S -0.02607 0.02031 0.00310 -0.00100 0.00053 19 1PX -0.29353 -0.06249 -0.00171 0.00040 0.00144 20 1PY 0.00680 -0.27680 0.04072 -0.01455 0.02978 21 1PZ -0.03769 -0.00271 0.43798 0.26609 0.32111 22 7 C 1S 0.02582 0.02013 -0.00284 -0.00055 0.00055 23 1PX 0.29515 -0.06191 -0.00494 0.00290 0.00654 24 1PY 0.00316 0.27844 0.03728 0.01485 -0.02988 25 1PZ -0.03381 0.01380 0.44194 -0.25711 -0.32186 26 8 H 1S 0.02435 0.23673 -0.00461 0.03844 -0.00499 27 9 H 1S -0.23280 -0.14694 -0.00266 -0.01944 -0.00128 28 10 H 1S 0.23407 -0.14777 0.00413 -0.01991 -0.00066 29 11 C 1S -0.03851 -0.02382 -0.01100 -0.00831 -0.00048 30 1PX -0.29655 0.02011 0.03576 0.03286 -0.05191 31 1PY 0.06537 -0.20528 -0.01091 -0.01343 -0.01021 32 1PZ -0.05697 0.04461 -0.34530 -0.35179 0.45269 33 12 H 1S 0.20745 -0.11706 -0.00455 -0.00862 -0.00043 34 13 H 1S -0.07198 0.16843 0.00777 0.01510 0.00222 35 14 C 1S 0.03841 -0.02443 0.00867 -0.00594 -0.00463 36 1PX 0.29598 0.02201 -0.04240 0.03605 -0.05913 37 1PY 0.06596 0.20653 -0.01579 0.01393 0.01048 38 1PZ -0.06084 -0.04753 -0.35245 0.34453 -0.44991 39 15 H 1S -0.20831 -0.11838 0.00824 -0.00885 0.00108 40 16 H 1S 0.07366 0.16961 -0.01181 0.01481 0.00275 21 22 23 24 25 V V V V V Eigenvalues -- -0.02475 0.04200 0.04223 0.09756 0.14385 1 1 C 1S -0.00408 0.00301 0.00204 -0.00016 0.11604 2 1PX 0.02003 0.03231 0.02616 -0.05567 -0.11178 3 1PY -0.00312 0.01543 0.00170 0.00024 0.49461 4 1PZ -0.24569 -0.44959 -0.25180 0.43818 0.00438 5 2 C 1S 0.00469 0.00052 0.00006 0.00647 -0.11168 6 1PX -0.02216 -0.01687 0.04162 -0.05687 0.12547 7 1PY -0.00177 0.01567 -0.01113 0.00436 0.49671 8 1PZ -0.24431 -0.27486 0.43593 -0.43772 0.00715 9 3 H 1S 0.00134 0.00795 0.00673 -0.00980 0.19813 10 4 C 1S 0.00615 0.00549 -0.00783 0.00803 0.06552 11 1PX 0.00516 -0.02011 0.01999 -0.01382 -0.07744 12 1PY -0.02641 0.03394 -0.03456 -0.02500 0.17991 13 1PZ -0.36695 0.34888 -0.34156 -0.34547 -0.03037 14 5 C 1S -0.00588 -0.01063 -0.00315 0.00368 -0.07035 15 1PX -0.00126 0.02405 0.00508 -0.01324 0.08810 16 1PY -0.02598 0.04675 0.01308 0.02770 0.18382 17 1PZ -0.36723 0.46986 0.13493 0.34443 -0.03224 18 6 C 1S 0.00206 0.00146 -0.00453 0.00784 -0.08141 19 1PX 0.00206 -0.00853 0.00014 -0.01675 -0.01725 20 1PY 0.02987 -0.02502 -0.03634 -0.02078 0.29272 21 1PZ 0.33103 -0.35905 -0.38472 -0.33533 -0.01745 22 7 C 1S -0.00169 -0.00216 -0.00349 0.00710 0.08203 23 1PX -0.00702 0.00804 -0.01111 -0.02011 0.02198 24 1PY 0.02998 -0.00558 0.04344 0.02389 0.29279 25 1PZ 0.33205 -0.13194 0.50862 0.33516 -0.01892 26 8 H 1S -0.00193 -0.00351 0.01010 -0.00968 -0.19850 27 9 H 1S 0.00002 -0.00583 0.00399 0.00447 -0.07825 28 10 H 1S 0.00010 0.00597 0.00083 0.00666 0.07435 29 11 C 1S 0.00167 0.00566 0.00493 -0.01751 0.01624 30 1PX -0.05252 -0.04268 -0.01826 0.01175 0.01725 31 1PY -0.00502 -0.00344 0.00089 -0.00631 0.10397 32 1PZ 0.43671 0.40174 0.21813 -0.26640 -0.00435 33 12 H 1S -0.00178 -0.00769 0.00028 0.00133 -0.09025 34 13 H 1S -0.00342 0.00103 -0.00349 0.00565 0.15147 35 14 C 1S 0.00240 -0.00146 0.00446 -0.01783 -0.01519 36 1PX 0.05860 0.03087 -0.04056 0.01221 -0.01242 37 1PY -0.00548 -0.00264 0.00015 0.00900 0.10501 38 1PZ 0.43513 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1S 0.05341 -0.07153 -0.23151 -0.19875 0.24034 35 14 C 1S 0.12465 0.09080 -0.07845 -0.01073 0.00884 36 1PX 0.27732 0.27583 -0.05652 0.31587 0.16135 37 1PY -0.16423 -0.15316 0.31133 0.27294 0.15975 38 1PZ -0.02533 -0.03520 0.00895 -0.03482 -0.01907 39 15 H 1S 0.08140 0.12335 0.13560 0.36695 0.21423 40 16 H 1S 0.05349 0.06584 -0.24934 -0.24899 -0.17381 36 37 38 39 40 V V V V V Eigenvalues -- 0.22540 0.22708 0.23024 0.23128 0.24218 1 1 C 1S 0.10565 0.03144 0.08968 -0.13829 0.00791 2 1PX 0.03162 0.10457 -0.10628 0.09703 -0.21131 3 1PY -0.06836 0.05750 0.22723 0.14566 -0.07226 4 1PZ 0.00789 0.00304 -0.00661 0.01459 -0.01429 5 2 C 1S 0.10571 -0.03877 -0.08136 -0.14568 -0.00628 6 1PX 0.03193 -0.10317 0.09744 0.11310 0.20718 7 1PY 0.06675 0.05202 0.23370 -0.13475 -0.07180 8 1PZ -0.00716 0.00386 -0.00600 -0.01714 -0.01501 9 3 H 1S -0.15143 -0.27715 -0.24020 0.05295 -0.01204 10 4 C 1S 0.11180 -0.01743 0.20923 -0.07310 0.10725 11 1PX 0.20179 -0.05612 -0.01235 -0.16689 0.01266 12 1PY -0.09878 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0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07531 37 1PY 0.00000 1.11877 38 1PZ 0.00000 0.00000 1.04813 39 15 H 1S 0.00000 0.00000 0.00000 0.84113 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84369 Gross orbital populations: 1 1 1 C 1S 1.08981 2 1PX 0.94742 3 1PY 0.94910 4 1PZ 0.95179 5 2 C 1S 1.08938 6 1PX 0.94758 7 1PY 0.94930 8 1PZ 0.95195 9 3 H 1S 0.84900 10 4 C 1S 1.11380 11 1PX 0.97920 12 1PY 1.06990 13 1PZ 1.00689 14 5 C 1S 1.11374 15 1PX 0.97905 16 1PY 1.06995 17 1PZ 1.00646 18 6 C 1S 1.10717 19 1PX 1.04566 20 1PY 0.99039 21 1PZ 0.99513 22 7 C 1S 1.10727 23 1PX 1.04533 24 1PY 0.99076 25 1PZ 0.99480 26 8 H 1S 0.84907 27 9 H 1S 0.85375 28 10 H 1S 0.85392 29 11 C 1S 1.12420 30 1PX 1.07428 31 1PY 1.11893 32 1PZ 1.04862 33 12 H 1S 0.84151 34 13 H 1S 0.84373 35 14 C 1S 1.12414 36 1PX 1.07531 37 1PY 1.11877 38 1PZ 1.04813 39 15 H 1S 0.84113 40 16 H 1S 0.84369 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.938124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.938212 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848997 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169784 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138345 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.138152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849073 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853752 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853920 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841509 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843726 0.000000 0.000000 0.000000 14 C 0.000000 4.366344 0.000000 0.000000 15 H 0.000000 0.000000 0.841134 0.000000 16 H 0.000000 0.000000 0.000000 0.843690 Mulliken charges: 1 1 C 0.061876 2 C 0.061788 3 H 0.151003 4 C -0.169784 5 C -0.169203 6 C -0.138345 7 C -0.138152 8 H 0.150927 9 H 0.146248 10 H 0.146080 11 C -0.366036 12 H 0.158491 13 H 0.156274 14 C -0.366344 15 H 0.158866 16 H 0.156310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061876 2 C 0.061788 4 C -0.018780 5 C -0.018276 6 C 0.007903 7 C 0.007928 11 C -0.051271 14 C -0.051168 APT charges: 1 1 C 0.061876 2 C 0.061788 3 H 0.151003 4 C -0.169784 5 C -0.169203 6 C -0.138345 7 C -0.138152 8 H 0.150927 9 H 0.146248 10 H 0.146080 11 C -0.366036 12 H 0.158491 13 H 0.156274 14 C -0.366344 15 H 0.158866 16 H 0.156310 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.061876 2 C 0.061788 4 C -0.018780 5 C -0.018276 6 C 0.007903 7 C 0.007928 11 C -0.051271 14 C -0.051168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2540 Y= 0.0076 Z= 0.0004 Tot= 0.2542 N-N= 1.866668299659D+02 E-N=-3.231420897295D+02 KE=-2.480485481874D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086403 -1.081340 2 O -1.008479 -0.999319 3 O -0.986424 -0.982321 4 O -0.899556 -0.888838 5 O -0.832248 -0.831624 6 O -0.763652 -0.752004 7 O -0.716941 -0.712792 8 O -0.625186 -0.604295 9 O -0.601542 -0.555545 10 O -0.589533 -0.589994 11 O -0.524905 -0.506164 12 O -0.520052 -0.476208 13 O -0.504696 -0.506755 14 O -0.488252 -0.473226 15 O -0.483491 -0.467957 16 O -0.445253 -0.422835 17 O -0.423667 -0.419705 18 O -0.395712 -0.399404 19 O -0.394113 -0.394356 20 O -0.315845 -0.337747 21 V -0.024747 -0.290893 22 V 0.042004 -0.252035 23 V 0.042229 -0.248311 24 V 0.097560 -0.216248 25 V 0.143848 -0.196521 26 V 0.146946 -0.192113 27 V 0.157753 -0.207540 28 V 0.170982 -0.177583 29 V 0.192603 -0.180375 30 V 0.200388 -0.189215 31 V 0.201537 -0.206191 32 V 0.214784 -0.188933 33 V 0.217832 -0.201067 34 V 0.220855 -0.217875 35 V 0.222066 -0.214419 36 V 0.225399 -0.213466 37 V 0.227077 -0.183100 38 V 0.230239 -0.198062 39 V 0.231277 -0.223120 40 V 0.242182 -0.220003 Total kinetic energy from orbitals=-2.480485481874D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.572 0.043 65.153 -0.131 0.480 8.931 Calling FoFJK, ICntrl= 100147 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 0.002542996 -0.000355135 0.000347733 2 6 0.000921454 0.000281296 0.000297620 3 1 -0.000053656 0.000185986 0.000162670 4 6 -0.000069973 -0.000047725 -0.000450835 5 6 -0.000471694 0.000278902 -0.000106763 6 6 0.000118711 -0.000007627 0.000201813 7 6 -0.000193589 -0.000584300 -0.000168076 8 1 -0.000032755 -0.000159767 0.000119422 9 1 -0.000006611 -0.000023838 0.000097875 10 1 0.000045612 0.000281950 0.000137207 11 6 -0.004152868 0.000844391 0.001919510 12 1 0.000722980 -0.000471380 -0.001251177 13 1 0.000894165 0.000017366 -0.000957213 14 6 0.001602927 0.000359685 -0.001125536 15 1 -0.001701769 -0.000160096 0.000257071 16 1 -0.000165929 -0.000439708 0.000518678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004152868 RMS 0.000935900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002166676 RMS 0.000468591 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00038 0.00755 0.00978 0.01697 0.01840 Eigenvalues --- 0.02029 0.02112 0.02316 0.02334 0.02897 Eigenvalues --- 0.03050 0.04416 0.04440 0.08567 0.08618 Eigenvalues --- 0.10406 0.10626 0.10732 0.10928 0.11186 Eigenvalues --- 0.11189 0.14617 0.14708 0.15284 0.16465 Eigenvalues --- 0.18393 0.26217 0.26355 0.26805 0.26904 Eigenvalues --- 0.27493 0.27890 0.28011 0.28049 0.37780 Eigenvalues --- 0.38746 0.39855 0.42463 0.66256 0.71734 Eigenvalues --- 0.74694 0.76388 RFO step: Lambda=-2.25274738D-04 EMin= 3.77271058D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02950868 RMS(Int)= 0.00037132 Iteration 2 RMS(Cart)= 0.00046524 RMS(Int)= 0.00009016 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81040 -0.00002 0.00000 0.00047 0.00045 2.81085 R2 2.78353 0.00019 0.00000 0.00096 0.00095 2.78448 R3 2.54173 -0.00217 0.00000 -0.00310 -0.00310 2.53864 R4 2.78336 0.00038 0.00000 0.00114 0.00112 2.78448 R5 2.53873 -0.00040 0.00000 -0.00008 -0.00008 2.53865 R6 2.05997 -0.00014 0.00000 -0.00030 -0.00030 2.05967 R7 2.54537 -0.00009 0.00000 -0.00036 -0.00034 2.54502 R8 2.54514 0.00006 0.00000 -0.00013 -0.00012 2.54502 R9 2.06026 -0.00017 0.00000 -0.00059 -0.00059 2.05967 R10 2.75611 -0.00002 0.00000 -0.00007 -0.00005 2.75606 R11 2.05721 -0.00005 0.00000 0.00006 0.00006 2.05727 R12 2.05855 -0.00029 0.00000 -0.00128 -0.00128 2.05727 R13 2.04185 -0.00045 0.00000 -0.00118 -0.00118 2.04066 R14 2.04007 -0.00011 0.00000 -0.00014 -0.00014 2.03993 R15 2.04542 -0.00138 0.00000 -0.00473 -0.00473 2.04069 R16 2.04199 -0.00053 0.00000 -0.00203 -0.00203 2.03997 A1 2.04179 0.00009 0.00000 0.00135 0.00125 2.04304 A2 2.14224 -0.00007 0.00000 0.00003 0.00006 2.14230 A3 2.09915 -0.00002 0.00000 -0.00139 -0.00135 2.09780 A4 2.04321 -0.00023 0.00000 -0.00010 -0.00023 2.04298 A5 2.14112 0.00014 0.00000 0.00117 0.00120 2.14232 A6 2.09860 0.00010 0.00000 -0.00079 -0.00076 2.09784 A7 2.03308 -0.00020 0.00000 -0.00216 -0.00214 2.03094 A8 2.12898 0.00016 0.00000 0.00191 0.00186 2.13083 A9 2.12112 0.00004 0.00000 0.00024 0.00026 2.12138 A10 2.12975 -0.00001 0.00000 0.00119 0.00111 2.13086 A11 2.03121 0.00004 0.00000 -0.00031 -0.00029 2.03092 A12 2.12210 -0.00003 0.00000 -0.00075 -0.00073 2.12138 A13 2.10465 0.00021 0.00000 0.00145 0.00142 2.10606 A14 2.13021 -0.00008 0.00000 -0.00059 -0.00058 2.12964 A15 2.04832 -0.00013 0.00000 -0.00085 -0.00084 2.04748 A16 2.10781 -0.00023 0.00000 -0.00171 -0.00173 2.10607 A17 2.12794 0.00020 0.00000 0.00168 0.00168 2.12962 A18 2.04744 0.00003 0.00000 0.00004 0.00005 2.04749 A19 2.15738 0.00005 0.00000 0.00132 0.00091 2.15829 A20 2.15111 0.00019 0.00000 0.00237 0.00196 2.15306 A21 1.97329 -0.00013 0.00000 -0.00106 -0.00147 1.97182 A22 2.16176 -0.00037 0.00000 -0.00315 -0.00325 2.15851 A23 2.15342 0.00010 0.00000 0.00000 -0.00010 2.15332 A24 1.96763 0.00030 0.00000 0.00381 0.00371 1.97135 D1 0.15742 0.00008 0.00000 -0.03165 -0.03165 0.12577 D2 -2.95994 -0.00020 0.00000 -0.04509 -0.04509 -3.00503 D3 -2.98298 0.00018 0.00000 -0.02233 -0.02232 -3.00529 D4 0.18285 -0.00010 0.00000 -0.03576 -0.03576 0.14709 D5 3.03809 0.00009 0.00000 0.02236 0.02237 3.06046 D6 -0.10760 -0.00010 0.00000 0.01872 0.01873 -0.08887 D7 -0.10467 -0.00001 0.00000 0.01328 0.01329 -0.09139 D8 3.03282 -0.00019 0.00000 0.00964 0.00965 3.04247 D9 0.04348 -0.00129 0.00000 -0.03906 -0.03906 0.00443 D10 3.12422 0.00106 0.00000 0.01793 0.01793 -3.14103 D11 -3.09687 -0.00118 0.00000 -0.02944 -0.02944 -3.12631 D12 -0.01613 0.00116 0.00000 0.02755 0.02755 0.01142 D13 -0.11665 -0.00002 0.00000 0.02737 0.02738 -0.08927 D14 3.04128 -0.00016 0.00000 0.01893 0.01893 3.06021 D15 3.00134 0.00025 0.00000 0.04049 0.04049 3.04183 D16 -0.12392 0.00011 0.00000 0.03204 0.03204 -0.09188 D17 0.02653 -0.00070 0.00000 -0.02229 -0.02228 0.00424 D18 3.13665 0.00052 0.00000 0.00575 0.00575 -3.14078 D19 -3.09008 -0.00098 0.00000 -0.03614 -0.03614 -3.12623 D20 0.02004 0.00024 0.00000 -0.00811 -0.00811 0.01193 D21 0.00560 0.00002 0.00000 0.00071 0.00072 0.00632 D22 -3.13674 0.00014 0.00000 0.00238 0.00238 -3.13436 D23 -3.14030 -0.00017 0.00000 -0.00312 -0.00311 3.13978 D24 0.00055 -0.00005 0.00000 -0.00145 -0.00144 -0.00090 D25 0.01487 -0.00004 0.00000 -0.00813 -0.00813 0.00673 D26 -3.12457 -0.00010 0.00000 -0.00948 -0.00948 -3.13405 D27 3.13928 0.00011 0.00000 0.00076 0.00076 3.14004 D28 -0.00016 0.00004 0.00000 -0.00059 -0.00059 -0.00075 D29 0.04446 0.00004 0.00000 -0.00668 -0.00669 0.03777 D30 -3.09641 -0.00007 0.00000 -0.00828 -0.00828 -3.10469 D31 -3.09918 0.00011 0.00000 -0.00540 -0.00541 -3.10459 D32 0.04312 -0.00001 0.00000 -0.00699 -0.00699 0.03613 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.113910 0.001800 NO RMS Displacement 0.029496 0.001200 NO Predicted change in Energy=-1.143877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660907 -0.220335 0.951093 2 6 0 -1.060117 1.126527 0.462150 3 1 0 -1.106688 -2.355175 0.780162 4 6 0 -1.455676 -1.367634 0.478645 5 6 0 -2.307946 1.214109 -0.316570 6 6 0 -3.010444 0.120048 -0.667710 7 6 0 -2.559324 -1.210728 -0.277083 8 1 0 -2.631092 2.215142 -0.601973 9 1 0 -3.928597 0.185622 -1.248979 10 1 0 -3.149433 -2.058872 -0.620009 11 6 0 0.366015 -0.411802 1.795760 12 1 0 0.976140 0.388524 2.187361 13 1 0 0.664586 -1.384464 2.156414 14 6 0 -0.329357 2.229721 0.693801 15 1 0 0.599437 2.227929 1.244706 16 1 0 -0.609704 3.211939 0.344542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487438 0.000000 3 H 2.187574 3.496505 0.000000 4 C 1.473486 2.525387 1.089928 0.000000 5 C 2.525340 1.473484 3.922453 2.832690 0.000000 6 C 2.873449 2.468474 3.441998 2.438162 1.346764 7 C 2.468457 2.873473 2.130183 1.346768 2.438152 8 H 3.496454 2.187557 5.012176 3.922451 1.089929 9 H 3.960166 3.470078 4.305373 3.393026 2.133936 10 H 3.470063 3.960186 2.494210 2.133931 3.393020 11 C 1.343388 2.485724 2.641400 2.442737 3.775658 12 H 2.139858 2.768997 3.721057 3.452178 4.211471 13 H 2.136568 3.485714 2.444128 2.703831 4.658775 14 C 2.485740 1.343395 4.651127 3.775693 2.442771 15 H 2.769237 2.140000 4.912383 4.211700 3.452288 16 H 3.485833 2.136738 5.606204 4.658985 2.704149 6 7 8 9 10 6 C 0.000000 7 C 1.458445 0.000000 8 H 2.130176 3.441989 0.000000 9 H 1.088659 2.183869 2.494211 0.000000 10 H 2.183869 1.088658 4.305369 2.457733 0.000000 11 C 4.213316 3.673223 4.651087 5.298212 4.572434 12 H 4.910842 4.596802 4.912132 5.992166 5.558005 13 H 4.872892 4.042980 5.606010 5.929519 4.765510 14 C 3.673236 4.213319 2.641444 4.572446 5.298203 15 H 4.596928 4.911005 3.721116 5.558109 5.992316 16 H 4.043266 4.873132 2.444485 4.765811 5.929758 11 12 13 14 15 11 C 0.000000 12 H 1.079873 0.000000 13 H 1.079484 1.800419 0.000000 14 C 2.945421 2.706484 4.023617 0.000000 15 H 2.706719 2.100932 3.726237 1.079888 0.000000 16 H 4.023625 3.725930 5.102314 1.079503 1.800164 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620645 -0.743727 -0.005789 2 6 0 -0.620748 0.743667 0.005622 3 1 0 0.672431 -2.502068 0.141416 4 6 0 0.689024 -1.414511 0.071503 5 6 0 0.688863 1.414555 -0.071725 6 6 0 1.847091 0.727737 -0.048025 7 6 0 1.847168 -0.727530 0.048207 8 1 0 0.672147 2.502095 -0.141880 9 1 0 2.814204 1.225073 -0.098302 10 1 0 2.814327 -1.224750 0.098721 11 6 0 -1.747458 -1.469787 -0.094219 12 1 0 -2.734128 -1.037068 -0.167437 13 1 0 -1.759004 -2.549176 -0.102845 14 6 0 -1.747633 1.469589 0.094387 15 1 0 -2.734347 1.036954 0.167745 16 1 0 -1.759608 2.548993 0.102811 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2132233 2.3561623 1.3632661 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6778215179 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\reactants form IRC\diene 3 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000013 0.000017 -0.001630 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872939752578E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0035 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 -0.000010803 -0.000005282 -0.000031169 2 6 -0.000011110 -0.000002313 -0.000004270 3 1 -0.000003344 0.000001646 0.000004317 4 6 -0.000018735 -0.000007048 -0.000006049 5 6 -0.000008632 0.000006598 -0.000019431 6 6 -0.000000089 0.000000511 0.000009341 7 6 0.000006138 -0.000001630 -0.000000231 8 1 0.000003682 -0.000000741 -0.000005991 9 1 0.000001547 0.000000051 0.000001423 10 1 -0.000000886 0.000001463 0.000001898 11 6 -0.000033790 0.000029419 -0.000012654 12 1 0.000035058 -0.000018266 0.000016269 13 1 0.000038228 0.000001206 0.000019106 14 6 -0.000006014 -0.000021906 0.000026245 15 1 0.000003334 0.000009744 0.000004589 16 1 0.000005415 0.000006548 -0.000003394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038228 RMS 0.000014183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053186 RMS 0.000012185 Search for a local minimum. Step number 2 out of a maximum of 82 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 DE= -1.15D-04 DEPred=-1.14D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7404D-01 Trust test= 1.00D+00 RLast= 1.25D-01 DXMaxT set to 3.74D-01 ITU= 1 0 Eigenvalues --- 0.00037 0.00755 0.00978 0.01697 0.01840 Eigenvalues --- 0.02030 0.02113 0.02315 0.02335 0.02897 Eigenvalues --- 0.03049 0.04424 0.04446 0.08553 0.08612 Eigenvalues --- 0.10406 0.10627 0.10732 0.10928 0.11186 Eigenvalues --- 0.11189 0.14615 0.14707 0.15282 0.16464 Eigenvalues --- 0.18396 0.26217 0.26354 0.26807 0.26904 Eigenvalues --- 0.27493 0.27890 0.28012 0.28061 0.37792 Eigenvalues --- 0.38746 0.39846 0.42461 0.66255 0.71739 Eigenvalues --- 0.74744 0.76431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.46890763D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01896 -0.01896 Iteration 1 RMS(Cart)= 0.01992922 RMS(Int)= 0.00009100 Iteration 2 RMS(Cart)= 0.00015696 RMS(Int)= 0.00002124 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81085 0.00000 0.00001 -0.00002 -0.00004 2.81081 R2 2.78448 0.00001 0.00002 -0.00009 -0.00008 2.78440 R3 2.53864 0.00004 -0.00006 0.00026 0.00020 2.53883 R4 2.78448 0.00001 0.00002 -0.00010 -0.00009 2.78439 R5 2.53865 0.00000 0.00000 0.00020 0.00019 2.53884 R6 2.05967 0.00000 -0.00001 0.00010 0.00010 2.05976 R7 2.54502 0.00000 -0.00001 0.00001 0.00001 2.54503 R8 2.54502 0.00000 0.00000 0.00001 0.00002 2.54503 R9 2.05967 0.00000 -0.00001 0.00011 0.00010 2.05976 R10 2.75606 0.00000 0.00000 -0.00021 -0.00019 2.75587 R11 2.05727 0.00000 0.00000 0.00003 0.00003 2.05730 R12 2.05727 0.00000 -0.00002 0.00005 0.00002 2.05729 R13 2.04066 0.00001 -0.00002 0.00011 0.00008 2.04075 R14 2.03993 0.00002 0.00000 0.00005 0.00005 2.03998 R15 2.04069 0.00001 -0.00009 0.00013 0.00004 2.04073 R16 2.03997 0.00001 -0.00004 0.00004 0.00001 2.03997 A1 2.04304 0.00000 0.00002 0.00073 0.00066 2.04370 A2 2.14230 -0.00002 0.00000 0.00007 0.00012 2.14242 A3 2.09780 0.00003 -0.00003 -0.00078 -0.00076 2.09703 A4 2.04298 0.00001 0.00000 0.00077 0.00068 2.04366 A5 2.14232 -0.00002 0.00002 0.00003 0.00010 2.14242 A6 2.09784 0.00002 -0.00001 -0.00078 -0.00076 2.09708 A7 2.03094 0.00000 -0.00004 -0.00016 -0.00018 2.03077 A8 2.13083 0.00000 0.00004 0.00058 0.00056 2.13139 A9 2.12138 0.00000 0.00001 -0.00041 -0.00038 2.12101 A10 2.13086 -0.00001 0.00002 0.00059 0.00055 2.13142 A11 2.03092 0.00001 -0.00001 -0.00018 -0.00016 2.03076 A12 2.12138 0.00000 -0.00001 -0.00040 -0.00039 2.12099 A13 2.10606 0.00000 0.00003 0.00003 0.00004 2.10610 A14 2.12964 0.00000 -0.00001 -0.00009 -0.00009 2.12955 A15 2.04748 0.00000 -0.00002 0.00005 0.00005 2.04753 A16 2.10607 0.00000 -0.00003 0.00007 0.00002 2.10610 A17 2.12962 0.00000 0.00003 -0.00011 -0.00007 2.12955 A18 2.04749 0.00000 0.00000 0.00004 0.00005 2.04754 A19 2.15829 0.00003 0.00002 0.00038 0.00039 2.15868 A20 2.15306 0.00003 0.00004 0.00028 0.00031 2.15337 A21 1.97182 -0.00005 -0.00003 -0.00065 -0.00069 1.97113 A22 2.15851 0.00001 -0.00006 0.00022 0.00016 2.15867 A23 2.15332 0.00000 0.00000 0.00005 0.00004 2.15336 A24 1.97135 -0.00001 0.00007 -0.00027 -0.00020 1.97115 D1 0.12577 -0.00001 -0.00060 -0.02663 -0.02723 0.09854 D2 -3.00503 -0.00001 -0.00085 -0.02889 -0.02974 -3.03478 D3 -3.00529 -0.00001 -0.00042 -0.02891 -0.02933 -3.03462 D4 0.14709 -0.00001 -0.00068 -0.03117 -0.03185 0.11524 D5 3.06046 0.00001 0.00042 0.01716 0.01758 3.07804 D6 -0.08887 0.00001 0.00036 0.01873 0.01909 -0.06978 D7 -0.09139 0.00001 0.00025 0.01938 0.01964 -0.07175 D8 3.04247 0.00001 0.00018 0.02096 0.02114 3.06361 D9 0.00443 -0.00001 -0.00074 -0.00049 -0.00123 0.00319 D10 -3.14103 0.00001 0.00034 -0.00027 0.00007 -3.14096 D11 -3.12631 -0.00001 -0.00056 -0.00285 -0.00341 -3.12973 D12 0.01142 0.00001 0.00052 -0.00263 -0.00211 0.00931 D13 -0.08927 0.00001 0.00052 0.01894 0.01947 -0.06980 D14 3.06021 0.00001 0.00036 0.01742 0.01779 3.07800 D15 3.04183 0.00001 0.00077 0.02115 0.02192 3.06374 D16 -0.09188 0.00001 0.00061 0.01963 0.02024 -0.07164 D17 0.00424 0.00000 -0.00042 -0.00051 -0.00093 0.00331 D18 -3.14078 0.00000 0.00011 -0.00025 -0.00014 -3.14092 D19 -3.12623 0.00000 -0.00069 -0.00285 -0.00353 -3.12976 D20 0.01193 0.00000 -0.00015 -0.00259 -0.00274 0.00919 D21 0.00632 0.00000 0.00001 -0.00124 -0.00123 0.00509 D22 -3.13436 0.00000 0.00005 -0.00145 -0.00140 -3.13576 D23 3.13978 0.00000 -0.00006 0.00041 0.00036 3.14014 D24 -0.00090 0.00000 -0.00003 0.00021 0.00018 -0.00072 D25 0.00673 0.00000 -0.00015 -0.00147 -0.00162 0.00511 D26 -3.13405 0.00000 -0.00018 -0.00153 -0.00171 -3.13577 D27 3.14004 0.00000 0.00001 0.00013 0.00015 3.14018 D28 -0.00075 0.00000 -0.00001 0.00006 0.00005 -0.00070 D29 0.03777 0.00000 -0.00013 -0.00803 -0.00816 0.02961 D30 -3.10469 0.00000 -0.00016 -0.00784 -0.00799 -3.11268 D31 -3.10459 0.00000 -0.00010 -0.00797 -0.00807 -3.11266 D32 0.03613 0.00000 -0.00013 -0.00777 -0.00790 0.02823 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.058362 0.001800 NO RMS Displacement 0.019930 0.001200 NO Predicted change in Energy=-1.330106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660211 -0.220634 0.949607 2 6 0 -1.061112 1.126590 0.463111 3 1 0 -1.123944 -2.353430 0.804270 4 6 0 -1.464525 -1.366682 0.490601 5 6 0 -2.300199 1.212517 -0.329542 6 6 0 -3.005587 0.118984 -0.676541 7 6 0 -2.565620 -1.210332 -0.268966 8 1 0 -2.615513 2.212390 -0.627684 9 1 0 -3.918041 0.184076 -1.266795 10 1 0 -3.161665 -2.058001 -0.602720 11 6 0 0.378559 -0.414374 1.779303 12 1 0 0.998844 0.383962 2.158945 13 1 0 0.678664 -1.387277 2.138103 14 6 0 -0.340602 2.233062 0.711248 15 1 0 0.580117 2.234161 1.275590 16 1 0 -0.622271 3.215541 0.363782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487419 0.000000 3 H 2.187462 3.497268 0.000000 4 C 1.473443 2.525848 1.089980 0.000000 5 C 2.525808 1.473437 3.922383 2.832535 0.000000 6 C 2.874106 2.468817 3.441833 2.438093 1.346772 7 C 2.468807 2.874141 2.130010 1.346774 2.438097 8 H 3.497236 2.187454 5.012184 3.922384 1.089980 9 H 3.961021 3.470296 4.305256 3.393086 2.133905 10 H 3.470290 3.961053 2.493834 2.133907 3.393087 11 C 1.343493 2.485877 2.639724 2.442254 3.777532 12 H 2.140210 2.769616 3.719501 3.452002 4.214589 13 H 2.136858 3.485965 2.441712 2.703321 4.660668 14 C 2.485878 1.343498 4.653836 3.777571 2.442289 15 H 2.769602 2.140202 4.916498 4.214598 3.452017 16 H 3.485962 2.136858 5.608845 4.660713 2.703377 6 7 8 9 10 6 C 0.000000 7 C 1.458344 0.000000 8 H 2.129999 3.441830 0.000000 9 H 1.088674 2.183822 2.493813 0.000000 10 H 2.183821 1.088671 4.305246 2.457643 0.000000 11 C 4.215221 3.673847 4.653809 5.300720 4.572607 12 H 4.913824 4.598036 4.916506 5.995950 5.558761 13 H 4.874910 4.043597 5.608813 5.932300 4.765513 14 C 3.673885 4.215268 2.639770 4.572644 5.300767 15 H 4.598049 4.913842 3.719539 5.558777 5.995968 16 H 4.043653 4.874969 2.441788 4.765571 5.932360 11 12 13 14 15 11 C 0.000000 12 H 1.079917 0.000000 13 H 1.079510 1.800066 0.000000 14 C 2.943951 2.703537 4.022645 0.000000 15 H 2.703533 2.092579 3.724038 1.079910 0.000000 16 H 4.022641 3.724038 5.101625 1.079507 1.800065 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620568 -0.743700 -0.004431 2 6 0 -0.620624 0.743692 0.004510 3 1 0 0.673403 -2.503625 0.110871 4 6 0 0.689598 -1.415142 0.056107 5 6 0 0.689515 1.415170 -0.056091 6 6 0 1.847784 0.728243 -0.037713 7 6 0 1.847830 -0.728151 0.037694 8 1 0 0.673278 2.503651 -0.110898 9 1 0 2.814955 1.226471 -0.077204 10 1 0 2.815030 -1.226321 0.077133 11 6 0 -1.748571 -1.470166 -0.073929 12 1 0 -2.736634 -1.038116 -0.131254 13 1 0 -1.760362 -2.549591 -0.080528 14 6 0 -1.748695 1.470072 0.073889 15 1 0 -2.736713 1.037937 0.131214 16 1 0 -1.760570 2.549493 0.080452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2148723 2.3560559 1.3620206 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6725292844 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\reactants form IRC\diene 3 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000000 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872920256274E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0035 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 0.000033598 -0.000014530 0.000026686 2 6 0.000015751 0.000038257 0.000014977 3 1 -0.000001513 0.000004832 -0.000001349 4 6 -0.000033466 -0.000022579 -0.000010541 5 6 -0.000028968 -0.000001771 -0.000032076 6 6 0.000010032 0.000007800 0.000005762 7 6 0.000013506 0.000002846 0.000009075 8 1 0.000002677 -0.000003815 0.000000466 9 1 0.000003761 -0.000001145 0.000003002 10 1 0.000001809 0.000003323 0.000000244 11 6 0.000001375 0.000029848 -0.000030217 12 1 -0.000006620 0.000001962 -0.000002016 13 1 -0.000004067 -0.000000627 0.000002684 14 6 -0.000008262 -0.000039358 0.000017406 15 1 0.000000797 -0.000005409 -0.000000215 16 1 -0.000000409 0.000000365 -0.000003889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039358 RMS 0.000015814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040875 RMS 0.000012366 Search for a local minimum. Step number 3 out of a maximum of 82 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 DE= -1.95D-06 DEPred=-1.33D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 6.2906D-01 2.4923D-01 Trust test= 1.47D+00 RLast= 8.31D-02 DXMaxT set to 3.74D-01 ITU= 1 1 0 Eigenvalues --- 0.00018 0.00758 0.00978 0.01697 0.01840 Eigenvalues --- 0.02033 0.02118 0.02315 0.02340 0.02896 Eigenvalues --- 0.03050 0.04424 0.04514 0.08571 0.08790 Eigenvalues --- 0.10410 0.10629 0.10732 0.10928 0.11186 Eigenvalues --- 0.11189 0.14616 0.14704 0.15280 0.16455 Eigenvalues --- 0.18436 0.26216 0.26353 0.26807 0.26904 Eigenvalues --- 0.27493 0.27899 0.28012 0.28062 0.37803 Eigenvalues --- 0.38745 0.39889 0.42448 0.66251 0.71741 Eigenvalues --- 0.74769 0.76779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.93455231D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01543 -1.02275 0.00732 Iteration 1 RMS(Cart)= 0.02174485 RMS(Int)= 0.00011442 Iteration 2 RMS(Cart)= 0.00018681 RMS(Int)= 0.00004525 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81081 -0.00001 -0.00004 0.00010 0.00001 2.81083 R2 2.78440 0.00002 -0.00009 0.00006 -0.00005 2.78436 R3 2.53883 -0.00003 0.00022 -0.00011 0.00012 2.53895 R4 2.78439 0.00002 -0.00010 0.00008 -0.00004 2.78436 R5 2.53884 -0.00004 0.00020 -0.00009 0.00011 2.53895 R6 2.05976 -0.00001 0.00010 -0.00004 0.00006 2.05982 R7 2.54503 -0.00001 0.00001 -0.00005 -0.00001 2.54502 R8 2.54503 -0.00001 0.00002 -0.00005 -0.00001 2.54502 R9 2.05976 0.00000 0.00010 -0.00004 0.00006 2.05982 R10 2.75587 0.00000 -0.00019 -0.00001 -0.00016 2.75571 R11 2.05730 0.00000 0.00003 -0.00001 0.00002 2.05731 R12 2.05729 0.00000 0.00003 -0.00001 0.00002 2.05731 R13 2.04075 0.00000 0.00009 -0.00005 0.00005 2.04079 R14 2.03998 0.00000 0.00005 -0.00006 -0.00001 2.03997 R15 2.04073 0.00000 0.00008 -0.00002 0.00005 2.04079 R16 2.03997 0.00000 0.00002 -0.00002 0.00000 2.03997 A1 2.04370 0.00000 0.00067 0.00006 0.00054 2.04424 A2 2.14242 -0.00004 0.00012 -0.00024 -0.00004 2.14239 A3 2.09703 0.00004 -0.00077 0.00019 -0.00049 2.09655 A4 2.04366 0.00001 0.00069 0.00008 0.00058 2.04424 A5 2.14242 -0.00004 0.00009 -0.00021 -0.00003 2.14238 A6 2.09708 0.00003 -0.00076 0.00013 -0.00054 2.09655 A7 2.03077 0.00000 -0.00016 -0.00002 -0.00013 2.03064 A8 2.13139 -0.00001 0.00056 -0.00003 0.00042 2.13182 A9 2.12101 0.00001 -0.00039 0.00005 -0.00028 2.12073 A10 2.13142 -0.00001 0.00056 -0.00005 0.00039 2.13181 A11 2.03076 0.00001 -0.00016 -0.00002 -0.00012 2.03064 A12 2.12099 0.00001 -0.00039 0.00007 -0.00026 2.12073 A13 2.10610 0.00001 0.00003 0.00007 0.00006 2.10616 A14 2.12955 0.00000 -0.00008 -0.00001 -0.00007 2.12948 A15 2.04753 0.00000 0.00006 -0.00006 0.00001 2.04755 A16 2.10610 0.00001 0.00003 0.00007 0.00006 2.10616 A17 2.12955 0.00000 -0.00008 -0.00001 -0.00007 2.12948 A18 2.04754 -0.00001 0.00005 -0.00006 0.00001 2.04755 A19 2.15868 -0.00001 0.00039 -0.00037 0.00002 2.15871 A20 2.15337 0.00000 0.00030 -0.00025 0.00005 2.15342 A21 1.97113 0.00001 -0.00069 0.00061 -0.00007 1.97106 A22 2.15867 -0.00001 0.00019 -0.00018 0.00001 2.15868 A23 2.15336 0.00000 0.00004 -0.00001 0.00003 2.15340 A24 1.97115 0.00000 -0.00023 0.00019 -0.00004 1.97110 D1 0.09854 -0.00001 -0.02742 -0.00242 -0.02983 0.06871 D2 -3.03478 -0.00001 -0.02987 -0.00242 -0.03229 -3.06707 D3 -3.03462 -0.00001 -0.02962 -0.00278 -0.03240 -3.06703 D4 0.11524 -0.00001 -0.03208 -0.00278 -0.03486 0.08038 D5 3.07804 0.00000 0.01769 0.00155 0.01924 3.09728 D6 -0.06978 0.00001 0.01924 0.00185 0.02110 -0.04868 D7 -0.07175 0.00000 0.01984 0.00190 0.02174 -0.05001 D8 3.06361 0.00001 0.02140 0.00220 0.02360 3.08722 D9 0.00319 0.00000 -0.00097 0.00005 -0.00092 0.00227 D10 -3.14096 0.00000 -0.00006 -0.00008 -0.00015 -3.14110 D11 -3.12973 0.00000 -0.00325 -0.00032 -0.00357 -3.13330 D12 0.00931 0.00000 -0.00234 -0.00046 -0.00280 0.00651 D13 -0.06980 0.00001 0.01957 0.00158 0.02115 -0.04865 D14 3.07800 0.00000 0.01792 0.00137 0.01929 3.09729 D15 3.06374 0.00000 0.02196 0.00158 0.02354 3.08728 D16 -0.07164 0.00000 0.02032 0.00136 0.02168 -0.04996 D17 0.00331 0.00000 -0.00078 -0.00020 -0.00099 0.00232 D18 -3.14092 0.00000 -0.00019 -0.00003 -0.00022 -3.14114 D19 -3.12976 0.00000 -0.00332 -0.00020 -0.00352 -3.13329 D20 0.00919 0.00000 -0.00272 -0.00003 -0.00276 0.00644 D21 0.00509 0.00000 -0.00125 -0.00027 -0.00152 0.00358 D22 -3.13576 0.00000 -0.00144 -0.00030 -0.00174 -3.13750 D23 3.14014 0.00000 0.00038 0.00006 0.00044 3.14058 D24 -0.00072 0.00000 0.00019 0.00003 0.00022 -0.00050 D25 0.00511 0.00000 -0.00159 0.00002 -0.00157 0.00355 D26 -3.13577 0.00000 -0.00167 -0.00009 -0.00176 -3.13753 D27 3.14018 0.00000 0.00014 0.00024 0.00039 3.14057 D28 -0.00070 0.00000 0.00006 0.00013 0.00019 -0.00051 D29 0.02961 0.00000 -0.00824 -0.00073 -0.00897 0.02064 D30 -3.11268 0.00000 -0.00806 -0.00070 -0.00875 -3.12144 D31 -3.11266 0.00000 -0.00816 -0.00062 -0.00878 -3.12144 D32 0.02823 0.00000 -0.00797 -0.00059 -0.00857 0.01966 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.063190 0.001800 NO RMS Displacement 0.021745 0.001200 NO Predicted change in Energy=-7.538153D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659487 -0.220953 0.948182 2 6 0 -1.062264 1.126687 0.464371 3 1 0 -1.142761 -2.351046 0.830799 4 6 0 -1.474167 -1.365441 0.503877 5 6 0 -2.291619 1.210745 -0.343453 6 6 0 -2.999987 0.117776 -0.686108 7 6 0 -2.572310 -1.209665 -0.260057 8 1 0 -2.598275 2.209187 -0.655225 9 1 0 -3.906047 0.182071 -1.286234 10 1 0 -3.174814 -2.056582 -0.584015 11 6 0 0.392168 -0.417038 1.761024 12 1 0 1.022885 0.379459 2.127169 13 1 0 0.693742 -1.390207 2.117857 14 6 0 -0.352984 2.236350 0.730289 15 1 0 0.558781 2.240058 1.309028 16 1 0 -0.635965 3.219149 0.384807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487426 0.000000 3 H 2.187379 3.497910 0.000000 4 C 1.473418 2.526247 1.090012 0.000000 5 C 2.526249 1.473418 3.922384 2.832478 0.000000 6 C 2.874644 2.469064 3.441711 2.438057 1.346766 7 C 2.469065 2.874644 2.129866 1.346766 2.438058 8 H 3.497912 2.187380 5.012236 3.922384 1.090012 9 H 3.961716 3.470449 4.305143 3.393129 2.133866 10 H 3.470451 3.961715 2.493521 2.133867 3.393130 11 C 1.343555 2.485913 2.638506 2.441945 3.779049 12 H 2.140300 2.769674 3.718367 3.451815 4.216746 13 H 2.136943 3.486019 2.439769 2.702846 4.662122 14 C 2.485913 1.343556 4.655969 3.779049 2.441944 15 H 2.769651 2.140286 4.919571 4.216724 3.451805 16 H 3.486008 2.136928 5.610956 4.662105 2.702821 6 7 8 9 10 6 C 0.000000 7 C 1.458261 0.000000 8 H 2.129865 3.441712 0.000000 9 H 1.088682 2.183763 2.493520 0.000000 10 H 2.183763 1.088682 4.305143 2.457515 0.000000 11 C 4.216776 3.674392 4.655970 5.302769 4.572820 12 H 4.915944 4.598869 4.919596 5.998721 5.559272 13 H 4.876460 4.044028 5.610971 5.934471 4.765490 14 C 3.674393 4.216778 2.638506 4.572820 5.302772 15 H 4.598856 4.915928 3.718365 5.559261 5.998705 16 H 4.044005 4.876441 2.439744 4.765465 5.934452 11 12 13 14 15 11 C 0.000000 12 H 1.079941 0.000000 13 H 1.079507 1.800039 0.000000 14 C 2.942470 2.700432 4.021554 0.000000 15 H 2.700410 2.084844 3.721726 1.079939 0.000000 16 H 4.021553 3.721754 5.100760 1.079505 1.800062 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620496 -0.743704 -0.003102 2 6 0 -0.620489 0.743709 0.003122 3 1 0 0.674205 -2.504927 0.077323 4 6 0 0.690076 -1.415700 0.039126 5 6 0 0.690086 1.415697 -0.039108 6 6 0 1.848353 0.728649 -0.026298 7 6 0 1.848348 -0.728664 0.026283 8 1 0 0.674225 2.504924 -0.077294 9 1 0 2.815592 1.227568 -0.053828 10 1 0 2.815584 -1.227589 0.053788 11 6 0 -1.749573 -1.470325 -0.051566 12 1 0 -2.738565 -1.038391 -0.091589 13 1 0 -1.761499 -2.549756 -0.056122 14 6 0 -1.749563 1.470339 0.051544 15 1 0 -2.738546 1.038392 0.091575 16 1 0 -1.761454 2.549768 0.056133 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164348 2.3559387 1.3610342 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6695700240 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\reactants form IRC\diene 3 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872909969594E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0035 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 0.000033056 -0.000010079 0.000025795 2 6 0.000018411 0.000037520 0.000009430 3 1 -0.000000632 0.000004441 -0.000001289 4 6 -0.000024230 -0.000020409 -0.000008425 5 6 -0.000024792 -0.000005877 -0.000021047 6 6 0.000007267 0.000008145 0.000003095 7 6 0.000009263 0.000000883 0.000006688 8 1 0.000001833 -0.000003856 0.000001898 9 1 0.000002729 -0.000001196 0.000002177 10 1 0.000001622 0.000003236 0.000000163 11 6 -0.000003903 0.000020009 -0.000020661 12 1 -0.000007811 0.000001582 -0.000003834 13 1 -0.000006287 -0.000000215 -0.000000350 14 6 -0.000002342 -0.000028403 0.000009243 15 1 -0.000003299 -0.000004365 -0.000001267 16 1 -0.000000885 -0.000001416 -0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037520 RMS 0.000012980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032241 RMS 0.000009023 Search for a local minimum. Step number 4 out of a maximum of 82 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= -1.03D-06 DEPred=-7.54D-07 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 6.2906D-01 2.7249D-01 Trust test= 1.36D+00 RLast= 9.08D-02 DXMaxT set to 3.74D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00011 0.00757 0.00978 0.01697 0.01839 Eigenvalues --- 0.02029 0.02112 0.02315 0.02334 0.02896 Eigenvalues --- 0.03049 0.04406 0.04428 0.08565 0.08809 Eigenvalues --- 0.10412 0.10631 0.10732 0.10928 0.11184 Eigenvalues --- 0.11191 0.14615 0.14695 0.15278 0.16448 Eigenvalues --- 0.18290 0.26215 0.26349 0.26808 0.26906 Eigenvalues --- 0.27491 0.27884 0.28011 0.28068 0.37830 Eigenvalues --- 0.38744 0.39828 0.42421 0.66246 0.71745 Eigenvalues --- 0.74807 0.77029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.02380475D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.11662 -1.39211 0.27855 -0.00306 Iteration 1 RMS(Cart)= 0.01885475 RMS(Int)= 0.00008403 Iteration 2 RMS(Cart)= 0.00014052 RMS(Int)= 0.00002847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81083 0.00000 0.00003 0.00003 0.00003 2.81086 R2 2.78436 0.00002 -0.00003 0.00003 -0.00001 2.78435 R3 2.53895 -0.00003 0.00007 -0.00002 0.00005 2.53900 R4 2.78436 0.00002 -0.00001 0.00002 -0.00001 2.78435 R5 2.53895 -0.00003 0.00007 -0.00002 0.00005 2.53900 R6 2.05982 0.00000 0.00004 -0.00001 0.00003 2.05985 R7 2.54502 -0.00001 -0.00002 -0.00001 -0.00002 2.54500 R8 2.54502 -0.00001 -0.00002 -0.00001 -0.00002 2.54500 R9 2.05982 0.00000 0.00004 -0.00001 0.00003 2.05985 R10 2.75571 0.00000 -0.00012 0.00001 -0.00009 2.75563 R11 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R12 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R13 2.04079 0.00000 0.00002 0.00000 0.00002 2.04081 R14 2.03997 0.00000 -0.00002 0.00001 -0.00001 2.03996 R15 2.04079 0.00000 0.00004 -0.00001 0.00003 2.04081 R16 2.03997 0.00000 -0.00001 0.00000 -0.00001 2.03996 A1 2.04424 0.00000 0.00042 0.00002 0.00032 2.04456 A2 2.14239 -0.00003 -0.00007 -0.00002 -0.00003 2.14235 A3 2.09655 0.00002 -0.00034 0.00000 -0.00028 2.09627 A4 2.04424 0.00000 0.00047 -0.00003 0.00032 2.04456 A5 2.14238 -0.00003 -0.00006 -0.00003 -0.00003 2.14235 A6 2.09655 0.00002 -0.00039 0.00006 -0.00028 2.09627 A7 2.03064 0.00000 -0.00011 -0.00001 -0.00008 2.03055 A8 2.13182 -0.00001 0.00032 -0.00002 0.00024 2.13205 A9 2.12073 0.00000 -0.00021 0.00003 -0.00015 2.12058 A10 2.13181 -0.00001 0.00029 0.00002 0.00024 2.13205 A11 2.03064 0.00000 -0.00010 -0.00002 -0.00009 2.03055 A12 2.12073 0.00000 -0.00019 0.00001 -0.00015 2.12058 A13 2.10616 0.00001 0.00006 0.00001 0.00004 2.10620 A14 2.12948 0.00000 -0.00006 0.00001 -0.00004 2.12944 A15 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04755 A16 2.10616 0.00001 0.00006 0.00001 0.00004 2.10620 A17 2.12948 0.00000 -0.00006 0.00001 -0.00004 2.12944 A18 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04755 A19 2.15871 -0.00001 -0.00008 0.00004 -0.00004 2.15867 A20 2.15342 0.00000 -0.00002 0.00001 -0.00001 2.15342 A21 1.97106 0.00001 0.00010 -0.00006 0.00004 1.97110 A22 2.15868 0.00000 -0.00004 0.00003 -0.00002 2.15867 A23 2.15340 0.00000 0.00002 -0.00001 0.00002 2.15342 A24 1.97110 0.00000 0.00002 -0.00002 0.00000 1.97110 D1 0.06871 0.00000 -0.02591 0.00005 -0.02586 0.04284 D2 -3.06707 0.00000 -0.02800 -0.00005 -0.02805 -3.09512 D3 -3.06703 0.00000 -0.02817 0.00009 -0.02808 -3.09511 D4 0.08038 0.00000 -0.03026 0.00000 -0.03027 0.05011 D5 3.09728 0.00000 0.01671 -0.00003 0.01668 3.11395 D6 -0.04868 0.00000 0.01836 -0.00003 0.01833 -0.03035 D7 -0.05001 0.00000 0.01890 -0.00007 0.01884 -0.03117 D8 3.08722 0.00000 0.02056 -0.00007 0.02049 3.10771 D9 0.00227 0.00000 -0.00081 -0.00001 -0.00082 0.00145 D10 -3.14110 0.00000 -0.00013 -0.00008 -0.00021 -3.14132 D11 -3.13330 0.00000 -0.00314 0.00003 -0.00310 -3.13640 D12 0.00651 0.00000 -0.00246 -0.00004 -0.00250 0.00402 D13 -0.04865 0.00000 0.01833 -0.00003 0.01831 -0.03035 D14 3.09729 0.00000 0.01670 -0.00003 0.01667 3.11396 D15 3.08728 0.00000 0.02037 0.00006 0.02043 3.10771 D16 -0.04996 0.00000 0.01873 0.00006 0.01879 -0.03117 D17 0.00232 0.00000 -0.00092 0.00005 -0.00087 0.00145 D18 -3.14114 0.00000 -0.00019 0.00002 -0.00017 -3.14132 D19 -3.13329 0.00000 -0.00307 -0.00005 -0.00312 -3.13640 D20 0.00644 0.00000 -0.00235 -0.00008 -0.00242 0.00401 D21 0.00358 0.00000 -0.00136 0.00000 -0.00135 0.00222 D22 -3.13750 0.00000 -0.00155 0.00000 -0.00155 -3.13905 D23 3.14058 0.00000 0.00039 0.00000 0.00038 3.14097 D24 -0.00050 0.00000 0.00019 0.00000 0.00019 -0.00031 D25 0.00355 0.00000 -0.00133 0.00000 -0.00133 0.00222 D26 -3.13753 0.00000 -0.00153 0.00000 -0.00152 -3.13905 D27 3.14057 0.00000 0.00039 0.00000 0.00039 3.14096 D28 -0.00051 0.00000 0.00019 0.00000 0.00020 -0.00031 D29 0.02064 0.00000 -0.00779 0.00002 -0.00777 0.01287 D30 -3.12144 0.00000 -0.00760 0.00001 -0.00758 -3.12902 D31 -3.12144 0.00000 -0.00760 0.00001 -0.00758 -3.12902 D32 0.01966 0.00000 -0.00741 0.00001 -0.00740 0.01227 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.054537 0.001800 NO RMS Displacement 0.018855 0.001200 NO Predicted change in Energy=-2.187661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658797 -0.221191 0.946966 2 6 0 -1.063179 1.126814 0.465470 3 1 0 -1.158948 -2.348537 0.853864 4 6 0 -1.482424 -1.364162 0.515449 5 6 0 -2.283986 1.209146 -0.355383 6 6 0 -2.994929 0.116686 -0.694276 7 6 0 -2.577984 -1.208901 -0.252274 8 1 0 -2.583022 2.206200 -0.678830 9 1 0 -3.895381 0.180104 -1.302883 10 1 0 -3.186136 -2.054971 -0.567799 11 6 0 0.403778 -0.419360 1.745010 12 1 0 1.043305 0.375515 2.099235 13 1 0 0.706522 -1.392768 2.100179 14 6 0 -0.363857 2.239043 0.746726 15 1 0 0.539908 2.244817 1.337888 16 1 0 -0.647975 3.222115 0.402969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487441 0.000000 3 H 2.187332 3.498298 0.000000 4 C 1.473414 2.526504 1.090026 0.000000 5 C 2.526503 1.473414 3.922385 2.832449 0.000000 6 C 2.874952 2.469216 3.441641 2.438036 1.346758 7 C 2.469215 2.874953 2.129783 1.346758 2.438036 8 H 3.498297 2.187332 5.012262 3.922385 1.090026 9 H 3.962112 3.470547 4.305073 3.393148 2.133841 10 H 3.470547 3.962113 2.493350 2.133841 3.393148 11 C 1.343581 2.485928 2.637798 2.441767 3.779915 12 H 2.140312 2.769641 3.717705 3.451689 4.217933 13 H 2.136958 3.486030 2.438601 2.702530 4.662927 14 C 2.485928 1.343581 4.657203 3.779916 2.441767 15 H 2.769641 2.140311 4.921311 4.217933 3.451689 16 H 3.486030 2.136957 5.612180 4.662927 2.702530 6 7 8 9 10 6 C 0.000000 7 C 1.458214 0.000000 8 H 2.129783 3.441641 0.000000 9 H 1.088687 2.183724 2.493350 0.000000 10 H 2.183724 1.088686 4.305073 2.457425 0.000000 11 C 4.217662 3.674700 4.657203 5.303940 4.572940 12 H 4.917116 4.599316 4.921311 6.000268 5.559541 13 H 4.877312 4.044233 5.612180 5.935678 4.765438 14 C 3.674701 4.217663 2.637799 4.572941 5.303941 15 H 4.599316 4.917116 3.717705 5.559541 6.000268 16 H 4.044234 4.877312 2.438601 4.765438 5.935678 11 12 13 14 15 11 C 0.000000 12 H 1.079952 0.000000 13 H 1.079501 1.800069 0.000000 14 C 2.941588 2.698541 4.020895 0.000000 15 H 2.698541 2.080228 3.720333 1.079952 0.000000 16 H 4.020895 3.720333 5.100228 1.079501 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620437 -0.743718 -0.001940 2 6 0 -0.620438 0.743718 0.001942 3 1 0 0.674723 -2.505667 0.048213 4 6 0 0.690392 -1.416014 0.024390 5 6 0 0.690391 1.416015 -0.024388 6 6 0 1.848665 0.728924 -0.016394 7 6 0 1.848666 -0.728922 0.016392 8 1 0 0.674721 2.505668 -0.048208 9 1 0 2.815935 1.228255 -0.033559 10 1 0 2.815936 -1.228253 0.033554 11 6 0 -1.750113 -1.470444 -0.032150 12 1 0 -2.739627 -1.038546 -0.057128 13 1 0 -1.762056 -2.549874 -0.035019 14 6 0 -1.750115 1.470442 0.032149 15 1 0 -2.739628 1.038543 0.057124 16 1 0 -1.762059 2.549873 0.035016 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2173599 2.3558634 1.3604650 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6680085253 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\reactants form IRC\diene 3 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872906271073E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0035 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 0.000017987 -0.000005616 0.000012533 2 6 0.000009415 0.000019861 0.000004383 3 1 -0.000000402 0.000002493 -0.000000505 4 6 -0.000012876 -0.000011326 -0.000005524 5 6 -0.000014037 -0.000002739 -0.000010987 6 6 0.000003833 0.000004495 0.000001950 7 6 0.000005012 0.000000179 0.000003420 8 1 0.000001094 -0.000002108 0.000000957 9 1 0.000001528 -0.000000636 0.000001177 10 1 0.000000798 0.000001849 0.000000228 11 6 -0.000006452 0.000013526 -0.000008546 12 1 -0.000002472 -0.000001023 -0.000001981 13 1 -0.000000987 -0.000000129 -0.000000370 14 6 0.000000624 -0.000016641 0.000005049 15 1 -0.000002562 -0.000001563 -0.000001191 16 1 -0.000000503 -0.000000623 -0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019861 RMS 0.000007049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016172 RMS 0.000004823 Search for a local minimum. Step number 5 out of a maximum of 82 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= -3.70D-07 DEPred=-2.19D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 7.88D-02 DXMaxT set to 3.74D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00006 0.00755 0.00977 0.01697 0.01839 Eigenvalues --- 0.02022 0.02106 0.02313 0.02330 0.02896 Eigenvalues --- 0.03047 0.04264 0.04426 0.08557 0.08789 Eigenvalues --- 0.10410 0.10632 0.10732 0.10928 0.11177 Eigenvalues --- 0.11190 0.14610 0.14685 0.15274 0.16438 Eigenvalues --- 0.18022 0.26214 0.26337 0.26806 0.26904 Eigenvalues --- 0.27485 0.27870 0.28011 0.28068 0.37832 Eigenvalues --- 0.38742 0.39609 0.42385 0.66239 0.71744 Eigenvalues --- 0.74811 0.76954 Eigenvalue 1 is 5.54D-05 Eigenvector: D4 D2 D3 D1 D8 1 0.38403 0.35613 0.35612 0.32822 -0.25960 D15 D7 D16 D6 D13 1 -0.25959 -0.23916 -0.23914 -0.23246 -0.23244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.83861746D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.67781 -0.65424 -0.05968 0.03744 -0.00134 Iteration 1 RMS(Cart)= 0.01256141 RMS(Int)= 0.00003984 Iteration 2 RMS(Cart)= 0.00006238 RMS(Int)= 0.00001887 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81086 0.00000 0.00002 0.00001 0.00001 2.81087 R2 2.78435 0.00001 0.00000 0.00001 0.00000 2.78435 R3 2.53900 -0.00002 0.00002 -0.00001 0.00002 2.53902 R4 2.78435 0.00001 0.00000 0.00001 0.00000 2.78435 R5 2.53900 -0.00002 0.00003 -0.00001 0.00002 2.53902 R6 2.05985 0.00000 0.00002 0.00000 0.00001 2.05986 R7 2.54500 -0.00001 -0.00001 0.00000 -0.00001 2.54500 R8 2.54500 -0.00001 -0.00001 0.00000 -0.00001 2.54500 R9 2.05985 0.00000 0.00002 0.00000 0.00001 2.05986 R10 2.75563 0.00000 -0.00006 0.00000 -0.00004 2.75559 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 R14 2.03996 0.00000 -0.00001 0.00001 0.00000 2.03996 R15 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 R16 2.03996 0.00000 -0.00001 0.00001 0.00000 2.03996 A1 2.04456 0.00000 0.00021 0.00000 0.00013 2.04469 A2 2.14235 -0.00001 -0.00003 -0.00003 -0.00001 2.14234 A3 2.09627 0.00001 -0.00018 0.00003 -0.00011 2.09616 A4 2.04456 0.00000 0.00020 0.00000 0.00013 2.04469 A5 2.14235 -0.00001 -0.00002 -0.00003 -0.00002 2.14234 A6 2.09627 0.00001 -0.00018 0.00003 -0.00011 2.09615 A7 2.03055 0.00000 -0.00006 0.00000 -0.00003 2.03052 A8 2.13205 0.00000 0.00015 -0.00001 0.00010 2.13215 A9 2.12058 0.00000 -0.00009 0.00001 -0.00006 2.12052 A10 2.13205 0.00000 0.00015 -0.00001 0.00010 2.13215 A11 2.03055 0.00000 -0.00006 0.00000 -0.00003 2.03052 A12 2.12058 0.00000 -0.00009 0.00001 -0.00006 2.12052 A13 2.10620 0.00000 0.00003 0.00001 0.00002 2.10621 A14 2.12944 0.00000 -0.00002 0.00000 -0.00002 2.12943 A15 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A16 2.10620 0.00000 0.00002 0.00001 0.00002 2.10621 A17 2.12944 0.00000 -0.00002 0.00000 -0.00002 2.12943 A18 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A19 2.15867 0.00000 -0.00004 0.00004 0.00000 2.15867 A20 2.15342 0.00000 -0.00001 0.00002 0.00000 2.15342 A21 1.97110 0.00000 0.00005 -0.00005 0.00000 1.97110 A22 2.15867 0.00000 -0.00002 0.00002 0.00000 2.15867 A23 2.15342 0.00000 0.00001 -0.00001 0.00001 2.15342 A24 1.97110 0.00000 0.00001 -0.00002 0.00000 1.97110 D1 0.04284 0.00000 -0.01729 0.00006 -0.01723 0.02561 D2 -3.09512 0.00000 -0.01876 0.00007 -0.01869 -3.11380 D3 -3.09511 0.00000 -0.01877 0.00008 -0.01869 -3.11380 D4 0.05011 0.00000 -0.02024 0.00008 -0.02015 0.02996 D5 3.11395 0.00000 0.01115 -0.00004 0.01112 3.12507 D6 -0.03035 0.00000 0.01226 -0.00005 0.01221 -0.01815 D7 -0.03117 0.00000 0.01259 -0.00005 0.01254 -0.01864 D8 3.10771 0.00000 0.01369 -0.00007 0.01363 3.12133 D9 0.00145 0.00000 -0.00058 0.00000 -0.00058 0.00087 D10 -3.14132 0.00000 -0.00013 0.00002 -0.00011 -3.14143 D11 -3.13640 0.00000 -0.00210 0.00002 -0.00209 -3.13849 D12 0.00402 0.00000 -0.00165 0.00003 -0.00162 0.00240 D13 -0.03035 0.00000 0.01224 -0.00004 0.01220 -0.01814 D14 3.11396 0.00000 0.01114 -0.00002 0.01111 3.12507 D15 3.10771 0.00000 0.01367 -0.00005 0.01362 3.12133 D16 -0.03117 0.00000 0.01256 -0.00003 0.01253 -0.01864 D17 0.00145 0.00000 -0.00061 0.00002 -0.00058 0.00087 D18 -3.14132 0.00000 -0.00011 0.00000 -0.00011 -3.14143 D19 -3.13640 0.00000 -0.00212 0.00003 -0.00209 -3.13849 D20 0.00401 0.00000 -0.00162 0.00001 -0.00161 0.00240 D21 0.00222 0.00000 -0.00091 0.00001 -0.00089 0.00133 D22 -3.13905 0.00000 -0.00104 0.00001 -0.00102 -3.14007 D23 3.14097 0.00000 0.00025 0.00000 0.00025 3.14122 D24 -0.00031 0.00000 0.00013 0.00000 0.00012 -0.00019 D25 0.00222 0.00000 -0.00089 0.00000 -0.00089 0.00133 D26 -3.13905 0.00000 -0.00103 0.00001 -0.00102 -3.14007 D27 3.14096 0.00000 0.00027 -0.00002 0.00025 3.14122 D28 -0.00031 0.00000 0.00013 -0.00001 0.00013 -0.00019 D29 0.01287 0.00000 -0.00519 0.00002 -0.00518 0.00770 D30 -3.12902 0.00000 -0.00507 0.00001 -0.00506 -3.13408 D31 -3.12902 0.00000 -0.00506 0.00001 -0.00505 -3.13408 D32 0.01227 0.00000 -0.00494 0.00001 -0.00493 0.00733 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.036156 0.001800 NO RMS Displacement 0.012561 0.001200 NO Predicted change in Energy=-6.753045D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658310 -0.221333 0.946169 2 6 0 -1.063758 1.126908 0.466213 3 1 0 -1.169665 -2.346641 0.869246 4 6 0 -1.487865 -1.363201 0.523178 5 6 0 -2.278800 1.208054 -0.363265 6 6 0 -2.991463 0.115943 -0.699648 7 6 0 -2.581705 -1.208291 -0.247060 8 1 0 -2.572685 2.204108 -0.694439 9 1 0 -3.888145 0.178689 -1.313868 10 1 0 -3.193646 -2.053699 -0.556986 11 6 0 0.411400 -0.420919 1.734283 12 1 0 1.056706 0.372824 2.080489 13 1 0 0.714943 -1.394487 2.088325 14 6 0 -0.371184 2.240754 0.757633 15 1 0 0.527142 2.247838 1.357021 16 1 0 -0.656069 3.224002 0.415021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487447 0.000000 3 H 2.187312 3.498456 0.000000 4 C 1.473412 2.526609 1.090032 0.000000 5 C 2.526609 1.473412 3.922387 2.832439 0.000000 6 C 2.875078 2.469277 3.441613 2.438028 1.346755 7 C 2.469277 2.875078 2.129750 1.346755 2.438027 8 H 3.498456 2.187312 5.012274 3.922387 1.090032 9 H 3.962275 3.470586 4.305045 3.393156 2.133830 10 H 3.470586 3.962275 2.493281 2.133830 3.393156 11 C 1.343592 2.485933 2.637511 2.441696 3.780269 12 H 2.140324 2.769639 3.717436 3.451643 4.218429 13 H 2.136969 3.486037 2.438135 2.702412 4.663262 14 C 2.485933 1.343592 4.657706 3.780269 2.441696 15 H 2.769639 2.140324 4.922024 4.218430 3.451643 16 H 3.486038 2.136969 5.612679 4.663262 2.702412 6 7 8 9 10 6 C 0.000000 7 C 1.458196 0.000000 8 H 2.129750 3.441613 0.000000 9 H 1.088688 2.183708 2.493281 0.000000 10 H 2.183708 1.088688 4.305045 2.457388 0.000000 11 C 4.218023 3.674827 4.657706 5.304418 4.572991 12 H 4.917604 4.599505 4.922023 6.000909 5.559657 13 H 4.877668 4.044327 5.612679 5.936179 4.765428 14 C 3.674827 4.218023 2.637511 4.572991 5.304418 15 H 4.599505 4.917604 3.717436 5.559657 6.000909 16 H 4.044327 4.877668 2.438135 4.765428 5.936180 11 12 13 14 15 11 C 0.000000 12 H 1.079956 0.000000 13 H 1.079499 1.800069 0.000000 14 C 2.941222 2.697774 4.020621 0.000000 15 H 2.697774 2.078347 3.719759 1.079956 0.000000 16 H 4.020621 3.719759 5.100006 1.079499 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620414 -0.743723 -0.001160 2 6 0 -0.620414 0.743723 0.001160 3 1 0 0.674930 -2.505971 0.028824 4 6 0 0.690519 -1.416144 0.014581 5 6 0 0.690519 1.416144 -0.014581 6 6 0 1.848794 0.729032 -0.009801 7 6 0 1.848794 -0.729032 0.009801 8 1 0 0.674929 2.505971 -0.028823 9 1 0 2.816078 1.228530 -0.020063 10 1 0 2.816078 -1.228530 0.020063 11 6 0 -1.750338 -1.470486 -0.019223 12 1 0 -2.740069 -1.038612 -0.034159 13 1 0 -1.762301 -2.549917 -0.020938 14 6 0 -1.750338 1.470485 0.019223 15 1 0 -2.740070 1.038612 0.034157 16 1 0 -1.762302 2.549917 0.020937 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177410 2.3558308 1.3602323 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6673568204 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\reactants form IRC\diene 3 minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905247307E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 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 0.000011514 -0.000003632 0.000008146 2 6 0.000006366 0.000012971 0.000002741 3 1 -0.000000227 0.000001629 -0.000000360 4 6 -0.000008308 -0.000007337 -0.000003869 5 6 -0.000009310 -0.000001790 -0.000006922 6 6 0.000002476 0.000002903 0.000001265 7 6 0.000003324 0.000000102 0.000002293 8 1 0.000000714 -0.000001384 0.000000653 9 1 0.000000995 -0.000000426 0.000000763 10 1 0.000000520 0.000001205 0.000000158 11 6 -0.000004592 0.000008977 -0.000005232 12 1 -0.000001550 -0.000000836 -0.000001209 13 1 -0.000000496 -0.000000087 -0.000000250 14 6 0.000000664 -0.000010934 0.000003045 15 1 -0.000001735 -0.000000951 -0.000000884 16 1 -0.000000354 -0.000000409 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012971 RMS 0.000004596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010531 RMS 0.000003110 Search for a local minimum. Step number 6 out of a maximum of 82 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= -1.02D-07 DEPred=-6.75D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.25D-02 DXMaxT set to 3.74D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00003 0.00750 0.00977 0.01694 0.01834 Eigenvalues --- 0.01996 0.02092 0.02305 0.02324 0.02896 Eigenvalues --- 0.03041 0.03931 0.04426 0.08535 0.08742 Eigenvalues --- 0.10405 0.10631 0.10731 0.10928 0.11159 Eigenvalues --- 0.11189 0.14599 0.14676 0.15271 0.16430 Eigenvalues --- 0.17519 0.26212 0.26317 0.26797 0.26899 Eigenvalues --- 0.27475 0.27836 0.28010 0.28060 0.37814 Eigenvalues --- 0.38740 0.39194 0.42344 0.66233 0.71737 Eigenvalues --- 0.74783 0.76652 Eigenvalue 1 is 2.93D-05 Eigenvector: D4 D2 D3 D1 D15 1 0.38405 0.35620 0.35614 0.32829 -0.25968 D8 D16 D7 D13 D6 1 -0.25961 -0.23906 -0.23903 -0.23254 -0.23253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.17308626D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.65149 -3.05163 0.34137 0.02341 0.03536 Iteration 1 RMS(Cart)= 0.02377125 RMS(Int)= 0.00012791 Iteration 2 RMS(Cart)= 0.00022342 RMS(Int)= 0.00002372 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81087 0.00000 0.00002 0.00000 0.00000 2.81086 R2 2.78435 0.00001 0.00000 0.00000 -0.00001 2.78434 R3 2.53902 -0.00001 0.00002 0.00000 0.00002 2.53904 R4 2.78435 0.00001 0.00000 0.00000 -0.00001 2.78434 R5 2.53902 -0.00001 0.00002 0.00000 0.00002 2.53904 R6 2.05986 0.00000 0.00001 0.00000 0.00001 2.05987 R7 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R8 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R9 2.05986 0.00000 0.00001 0.00000 0.00001 2.05987 R10 2.75559 0.00000 -0.00004 0.00000 -0.00002 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05733 R13 2.04082 0.00000 0.00001 0.00000 0.00001 2.04083 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00001 0.00000 0.00001 2.04083 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.04469 0.00000 0.00016 0.00000 0.00007 2.04475 A2 2.14234 -0.00001 -0.00003 0.00000 0.00002 2.14236 A3 2.09616 0.00001 -0.00013 0.00000 -0.00008 2.09607 A4 2.04469 0.00000 0.00016 0.00000 0.00007 2.04475 A5 2.14234 -0.00001 -0.00003 0.00000 0.00002 2.14236 A6 2.09615 0.00001 -0.00013 0.00000 -0.00008 2.09607 A7 2.03052 0.00000 -0.00004 0.00000 -0.00002 2.03050 A8 2.13215 0.00000 0.00012 0.00000 0.00006 2.13221 A9 2.12052 0.00000 -0.00007 0.00000 -0.00004 2.12048 A10 2.13215 0.00000 0.00012 0.00000 0.00006 2.13221 A11 2.03052 0.00000 -0.00004 0.00000 -0.00002 2.03050 A12 2.12052 0.00000 -0.00007 0.00000 -0.00004 2.12048 A13 2.10621 0.00000 0.00002 0.00000 0.00000 2.10622 A14 2.12943 0.00000 -0.00002 0.00000 -0.00001 2.12942 A15 2.04754 0.00000 0.00000 0.00000 0.00001 2.04755 A16 2.10621 0.00000 0.00002 0.00000 0.00000 2.10622 A17 2.12943 0.00000 -0.00002 0.00000 -0.00001 2.12942 A18 2.04754 0.00000 0.00000 0.00000 0.00001 2.04755 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15866 A20 2.15342 0.00000 0.00000 0.00001 0.00001 2.15343 A21 1.97110 0.00000 0.00000 -0.00001 0.00000 1.97109 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15866 A23 2.15342 0.00000 0.00000 0.00000 0.00001 2.15343 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97109 D1 0.02561 0.00000 -0.03262 0.00001 -0.03260 -0.00699 D2 -3.11380 0.00000 -0.03538 0.00001 -0.03537 3.13401 D3 -3.11380 0.00000 -0.03538 0.00001 -0.03537 3.13401 D4 0.02996 0.00000 -0.03814 0.00000 -0.03814 -0.00818 D5 3.12507 0.00000 0.02105 -0.00001 0.02103 -3.13708 D6 -0.01815 0.00000 0.02311 -0.00002 0.02310 0.00495 D7 -0.01864 0.00000 0.02373 -0.00001 0.02372 0.00509 D8 3.12133 0.00000 0.02580 -0.00001 0.02579 -3.13606 D9 0.00087 0.00000 -0.00112 0.00001 -0.00111 -0.00024 D10 -3.14143 0.00000 -0.00020 -0.00001 -0.00021 3.14155 D11 -3.13849 0.00000 -0.00396 0.00001 -0.00395 3.14075 D12 0.00240 0.00000 -0.00304 -0.00001 -0.00306 -0.00066 D13 -0.01814 0.00000 0.02310 0.00000 0.02310 0.00495 D14 3.12507 0.00000 0.02103 0.00000 0.02103 -3.13708 D15 3.12133 0.00000 0.02578 0.00000 0.02579 -3.13607 D16 -0.01864 0.00000 0.02372 0.00000 0.02372 0.00509 D17 0.00087 0.00000 -0.00111 0.00000 -0.00110 -0.00024 D18 -3.14143 0.00000 -0.00021 0.00000 -0.00021 3.14155 D19 -3.13849 0.00000 -0.00395 0.00000 -0.00395 3.14075 D20 0.00240 0.00000 -0.00305 -0.00001 -0.00306 -0.00065 D21 0.00133 0.00000 -0.00170 0.00001 -0.00169 -0.00036 D22 -3.14007 0.00000 -0.00194 0.00000 -0.00193 3.14118 D23 3.14122 0.00000 0.00047 0.00001 0.00048 -3.14149 D24 -0.00019 0.00000 0.00023 0.00000 0.00024 0.00005 D25 0.00133 0.00000 -0.00168 -0.00001 -0.00169 -0.00036 D26 -3.14007 0.00000 -0.00193 0.00000 -0.00193 3.14118 D27 3.14122 0.00000 0.00049 -0.00001 0.00048 -3.14149 D28 -0.00019 0.00000 0.00024 0.00000 0.00024 0.00005 D29 0.00770 0.00000 -0.00980 0.00000 -0.00980 -0.00210 D30 -3.13408 0.00000 -0.00957 0.00001 -0.00956 3.13954 D31 -3.13408 0.00000 -0.00956 0.00000 -0.00956 3.13954 D32 0.00733 0.00000 -0.00934 0.00000 -0.00933 -0.00200 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.067985 0.001800 NO RMS Displacement 0.023771 0.001200 NO Predicted change in Energy=-2.363021D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657324 -0.221556 0.944700 2 6 0 -1.064781 1.127112 0.467661 3 1 0 -1.189792 -2.342552 0.898390 4 6 0 -1.498028 -1.361130 0.537858 5 6 0 -2.268753 1.205923 -0.378016 6 6 0 -2.984687 0.114501 -0.709660 7 6 0 -2.588609 -1.206914 -0.237127 8 1 0 -2.552744 2.199923 -0.723696 9 1 0 -3.874159 0.175787 -1.334423 10 1 0 -3.207766 -2.050867 -0.536515 11 6 0 0.425604 -0.423934 1.713839 12 1 0 1.081621 0.367569 2.044717 13 1 0 0.730618 -1.397822 2.065727 14 6 0 -0.385247 2.243842 0.778164 15 1 0 0.502563 2.253266 1.392997 16 1 0 -0.671621 3.227401 0.437695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487445 0.000000 3 H 2.187302 3.498531 0.000000 4 C 1.473408 2.526654 1.090037 0.000000 5 C 2.526653 1.473408 3.922377 2.832420 0.000000 6 C 2.875145 2.469312 3.441595 2.438020 1.346756 7 C 2.469312 2.875145 2.129731 1.346756 2.438020 8 H 3.498531 2.187302 5.012272 3.922377 1.090037 9 H 3.962361 3.470609 4.305032 3.393162 2.133828 10 H 3.470609 3.962361 2.493241 2.133828 3.393162 11 C 1.343602 2.485951 2.637339 2.441644 3.780457 12 H 2.140336 2.769667 3.717276 3.451610 4.218706 13 H 2.136980 3.486053 2.437861 2.702330 4.663431 14 C 2.485951 1.343602 4.657978 3.780457 2.441644 15 H 2.769667 2.140336 4.922423 4.218706 3.451610 16 H 3.486053 2.136981 5.612942 4.663432 2.702330 6 7 8 9 10 6 C 0.000000 7 C 1.458185 0.000000 8 H 2.129731 3.441595 0.000000 9 H 1.088690 2.183704 2.493241 0.000000 10 H 2.183704 1.088690 4.305032 2.457381 0.000000 11 C 4.218216 3.674888 4.657978 5.304670 4.573006 12 H 4.917875 4.599608 4.922423 6.001260 5.559715 13 H 4.877846 4.044359 5.612941 5.936432 4.765396 14 C 3.674888 4.218215 2.637339 4.573006 5.304670 15 H 4.599608 4.917875 3.717276 5.559715 6.001260 16 H 4.044360 4.877846 2.437861 4.765396 5.936432 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 H 1.079498 1.800069 0.000000 14 C 2.941088 2.697455 4.020534 0.000000 15 H 2.697455 2.077475 3.719545 1.079961 0.000000 16 H 4.020534 3.719545 5.099946 1.079498 1.800069 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620407 -0.743723 0.000316 2 6 0 -0.620407 0.743723 -0.000317 3 1 0 0.675033 -2.506124 -0.007865 4 6 0 0.690577 -1.416205 -0.003979 5 6 0 0.690577 1.416205 0.003978 6 6 0 1.848860 0.729088 0.002675 7 6 0 1.848860 -0.729088 -0.002674 8 1 0 0.675033 2.506124 0.007865 9 1 0 2.816149 1.228679 0.005475 10 1 0 2.816149 -1.228678 -0.005474 11 6 0 -1.750445 -1.470534 0.005246 12 1 0 -2.740300 -1.038696 0.009321 13 1 0 -1.762396 -2.549966 0.005712 14 6 0 -1.750445 1.470534 -0.005245 15 1 0 -2.740300 1.038696 -0.009320 16 1 0 -1.762396 2.549966 -0.005713 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179000 2.3558262 1.3601099 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6669121167 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\reactants form IRC\diene 3 minimum.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=898175. 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) = 0.872904842953E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0035 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 0.000014605 -0.000004688 0.000010764 2 6 0.000008231 0.000016455 0.000003157 3 1 -0.000000265 0.000002100 -0.000000496 4 6 -0.000010094 -0.000009528 -0.000005743 5 6 -0.000012475 -0.000002141 -0.000008111 6 6 0.000003184 0.000003703 0.000001682 7 6 0.000004269 0.000000138 0.000002902 8 1 0.000000893 -0.000001768 0.000000887 9 1 0.000001297 -0.000000547 0.000000962 10 1 0.000000650 0.000001564 0.000000237 11 6 -0.000006481 0.000012323 -0.000005814 12 1 -0.000002279 -0.000001365 -0.000001394 13 1 -0.000000594 -0.000000124 -0.000000498 14 6 0.000002009 -0.000014539 0.000003247 15 1 -0.000002391 -0.000001081 -0.000001510 16 1 -0.000000558 -0.000000502 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016455 RMS 0.000005939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013583 RMS 0.000004041 Search for a local minimum. Step number 7 out of a maximum of 82 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 7 DE= -4.04D-08 DEPred=-2.36D-08 R= 1.71D+00 Trust test= 1.71D+00 RLast= 9.93D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00002 0.00743 0.00976 0.01686 0.01814 Eigenvalues --- 0.01934 0.02080 0.02287 0.02321 0.02895 Eigenvalues --- 0.03023 0.03539 0.04426 0.08508 0.08699 Eigenvalues --- 0.10396 0.10630 0.10731 0.10928 0.11136 Eigenvalues --- 0.11188 0.14582 0.14658 0.15263 0.16408 Eigenvalues --- 0.16961 0.26209 0.26294 0.26777 0.26891 Eigenvalues --- 0.27461 0.27788 0.28007 0.28046 0.37743 Eigenvalues --- 0.38727 0.38751 0.42302 0.66220 0.71721 Eigenvalues --- 0.74716 0.76153 Eigenvalue 1 is 1.62D-05 Eigenvector: D4 D3 D2 D1 D8 1 0.38404 0.35622 0.35618 0.32836 -0.25969 D15 D7 D16 D6 D13 1 -0.25964 -0.23899 -0.23896 -0.23260 -0.23259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.98671568D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.55657 3.25104 -1.75509 0.03885 0.02177 Iteration 1 RMS(Cart)= 0.01733461 RMS(Int)= 0.00007240 Iteration 2 RMS(Cart)= 0.00011881 RMS(Int)= 0.00002782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81086 0.00000 0.00002 0.00000 0.00000 2.81086 R2 2.78434 0.00001 0.00001 0.00000 0.00000 2.78434 R3 2.53904 -0.00001 0.00000 0.00000 0.00000 2.53904 R4 2.78434 0.00001 0.00001 0.00000 0.00000 2.78434 R5 2.53904 -0.00001 0.00000 0.00000 0.00000 2.53904 R6 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R7 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R8 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54500 R9 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R10 2.75557 0.00000 -0.00002 0.00000 0.00001 2.75558 R11 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05733 R13 2.04083 0.00000 0.00000 0.00000 0.00000 2.04083 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04083 0.00000 0.00000 0.00000 0.00000 2.04083 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.04475 0.00000 0.00009 0.00000 -0.00003 2.04473 A2 2.14236 -0.00001 -0.00005 0.00000 0.00001 2.14236 A3 2.09607 0.00001 -0.00004 0.00000 0.00002 2.09609 A4 2.04475 0.00000 0.00009 0.00000 -0.00003 2.04473 A5 2.14236 -0.00001 -0.00005 0.00000 0.00001 2.14236 A6 2.09607 0.00001 -0.00004 0.00000 0.00002 2.09609 A7 2.03050 0.00000 -0.00003 0.00000 0.00001 2.03051 A8 2.13221 0.00000 0.00005 0.00000 -0.00002 2.13219 A9 2.12048 0.00000 -0.00002 0.00000 0.00001 2.12049 A10 2.13221 0.00000 0.00005 0.00000 -0.00002 2.13219 A11 2.03050 0.00000 -0.00002 0.00000 0.00001 2.03051 A12 2.12048 0.00000 -0.00002 0.00000 0.00001 2.12049 A13 2.10622 0.00000 0.00002 0.00000 0.00000 2.10621 A14 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A15 2.04755 0.00000 -0.00001 0.00000 0.00000 2.04755 A16 2.10622 0.00000 0.00002 0.00000 0.00000 2.10621 A17 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A18 2.04755 0.00000 -0.00001 0.00000 0.00000 2.04755 A19 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15343 0.00000 0.00000 0.00000 0.00000 2.15343 A21 1.97109 0.00000 0.00000 0.00000 0.00000 1.97109 A22 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15343 0.00000 0.00000 0.00000 0.00000 2.15343 A24 1.97109 0.00000 0.00000 0.00000 0.00000 1.97109 D1 -0.00699 0.00000 0.02377 0.00000 0.02378 0.01679 D2 3.13401 0.00000 0.02579 0.00000 0.02579 -3.12338 D3 3.13401 0.00000 0.02579 0.00000 0.02579 -3.12338 D4 -0.00818 0.00000 0.02781 0.00000 0.02781 0.01963 D5 -3.13708 0.00000 -0.01533 0.00000 -0.01534 3.13076 D6 0.00495 0.00000 -0.01684 0.00000 -0.01684 -0.01189 D7 0.00509 0.00000 -0.01730 0.00000 -0.01730 -0.01221 D8 -3.13606 0.00000 -0.01880 0.00000 -0.01880 3.12832 D9 -0.00024 0.00000 0.00080 0.00000 0.00080 0.00057 D10 3.14155 0.00000 0.00016 0.00000 0.00015 -3.14148 D11 3.14075 0.00000 0.00288 0.00000 0.00288 -3.13956 D12 -0.00066 0.00000 0.00223 0.00000 0.00223 0.00157 D13 0.00495 0.00000 -0.01684 0.00000 -0.01684 -0.01189 D14 -3.13708 0.00000 -0.01534 0.00000 -0.01534 3.13076 D15 -3.13607 0.00000 -0.01881 0.00000 -0.01880 3.12832 D16 0.00509 0.00000 -0.01730 0.00000 -0.01730 -0.01221 D17 -0.00024 0.00000 0.00080 0.00000 0.00081 0.00057 D18 3.14155 0.00000 0.00015 0.00000 0.00015 -3.14148 D19 3.14075 0.00000 0.00288 0.00000 0.00288 -3.13956 D20 -0.00065 0.00000 0.00223 0.00000 0.00223 0.00157 D21 -0.00036 0.00000 0.00123 0.00000 0.00123 0.00087 D22 3.14118 0.00000 0.00141 0.00000 0.00141 -3.14060 D23 -3.14149 0.00000 -0.00035 0.00000 -0.00035 3.14135 D24 0.00005 0.00000 -0.00017 0.00000 -0.00017 -0.00012 D25 -0.00036 0.00000 0.00123 0.00000 0.00123 0.00087 D26 3.14118 0.00000 0.00141 0.00000 0.00141 -3.14060 D27 -3.14149 0.00000 -0.00035 0.00000 -0.00035 3.14135 D28 0.00005 0.00000 -0.00017 0.00000 -0.00017 -0.00012 D29 -0.00210 0.00000 0.00714 0.00000 0.00714 0.00504 D30 3.13954 0.00000 0.00697 0.00000 0.00697 -3.13667 D31 3.13954 0.00000 0.00697 0.00000 0.00697 -3.13667 D32 -0.00200 0.00000 0.00680 0.00000 0.00681 0.00481 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.049545 0.001800 NO RMS Displacement 0.017334 0.001200 NO Predicted change in Energy=-2.037411D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.658047 -0.221394 0.945769 2 6 0 -1.064038 1.126960 0.466604 3 1 0 -1.175131 -2.345592 0.877134 4 6 0 -1.490628 -1.362662 0.527148 5 6 0 -2.276099 1.207483 -0.367274 6 6 0 -2.989654 0.115558 -0.702378 7 6 0 -2.583590 -1.207945 -0.244377 8 1 0 -2.567329 2.203003 -0.702393 9 1 0 -3.884393 0.177940 -1.319463 10 1 0 -3.197475 -2.052991 -0.551439 11 6 0 0.415277 -0.421756 1.728772 12 1 0 1.063531 0.371375 2.070860 13 1 0 0.719205 -1.395418 2.082221 14 6 0 -0.374980 2.241633 0.763194 15 1 0 0.520530 2.249397 1.366779 16 1 0 -0.660283 3.224958 0.421154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487443 0.000000 3 H 2.187305 3.498499 0.000000 4 C 1.473407 2.526631 1.090037 0.000000 5 C 2.526631 1.473407 3.922375 2.832420 0.000000 6 C 2.875120 2.469301 3.441600 2.438021 1.346757 7 C 2.469301 2.875120 2.129738 1.346757 2.438021 8 H 3.498499 2.187305 5.012268 3.922375 1.090037 9 H 3.962330 3.470602 4.305039 3.393161 2.133831 10 H 3.470602 3.962330 2.493254 2.133831 3.393161 11 C 1.343601 2.485953 2.637391 2.441655 3.780388 12 H 2.140335 2.769675 3.717324 3.451617 4.218614 13 H 2.136979 3.486053 2.437945 2.702348 4.663364 14 C 2.485953 1.343601 4.657881 3.780388 2.441655 15 H 2.769675 2.140335 4.922290 4.218614 3.451617 16 H 3.486053 2.136979 5.612844 4.663364 2.702348 6 7 8 9 10 6 C 0.000000 7 C 1.458189 0.000000 8 H 2.129738 3.441600 0.000000 9 H 1.088690 2.183708 2.493253 0.000000 10 H 2.183708 1.088690 4.305038 2.457391 0.000000 11 C 4.218145 3.674862 4.657881 5.304577 4.572994 12 H 4.917784 4.599572 4.922290 6.001139 5.559692 13 H 4.877773 4.044337 5.612844 5.936331 4.765391 14 C 3.674862 4.218145 2.637391 4.572994 5.304577 15 H 4.599572 4.917784 3.717324 5.559692 6.001139 16 H 4.044337 4.877773 2.437945 4.765391 5.936331 11 12 13 14 15 11 C 0.000000 12 H 1.079960 0.000000 13 H 1.079498 1.800068 0.000000 14 C 2.941171 2.697623 4.020599 0.000000 15 H 2.697623 2.077871 3.719678 1.079960 0.000000 16 H 4.020599 3.719678 5.100001 1.079498 1.800068 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620412 -0.743721 -0.000760 2 6 0 -0.620412 0.743721 0.000760 3 1 0 0.674991 -2.506063 0.018890 4 6 0 0.690551 -1.416178 0.009556 5 6 0 0.690550 1.416178 -0.009556 6 6 0 1.848835 0.729066 -0.006423 7 6 0 1.848835 -0.729066 0.006423 8 1 0 0.674991 2.506063 -0.018890 9 1 0 2.816120 1.228625 -0.013148 10 1 0 2.816120 -1.228625 0.013148 11 6 0 -1.750399 -1.470532 -0.012598 12 1 0 -2.740214 -1.038694 -0.022385 13 1 0 -1.762340 -2.549963 -0.013721 14 6 0 -1.750399 1.470532 0.012598 15 1 0 -2.740214 1.038694 0.022385 16 1 0 -1.762341 2.549963 0.013721 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178168 2.3558355 1.3601554 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670204196 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\reactants form IRC\diene 3 minimum.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=898175. 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) = 0.872904999657E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0035 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 0.000017347 -0.000005539 0.000012593 2 6 0.000009636 0.000019524 0.000003938 3 1 -0.000000350 0.000002469 -0.000000556 4 6 -0.000012214 -0.000011196 -0.000006365 5 6 -0.000014451 -0.000002621 -0.000009980 6 6 0.000003766 0.000004377 0.000001945 7 6 0.000005027 0.000000178 0.000003443 8 1 0.000001069 -0.000002094 0.000000998 9 1 0.000001517 -0.000000644 0.000001154 10 1 0.000000780 0.000001835 0.000000255 11 6 -0.000007121 0.000014105 -0.000007578 12 1 -0.000002608 -0.000001382 -0.000001709 13 1 -0.000000798 -0.000000134 -0.000000458 14 6 0.000001700 -0.000016905 0.000004285 15 1 -0.000002704 -0.000001382 -0.000001553 16 1 -0.000000596 -0.000000591 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019524 RMS 0.000006989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015970 RMS 0.000004768 Search for a local minimum. Step number 8 out of a maximum of 82 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 7 8 DE= 1.57D-08 DEPred=-2.04D-08 R=-7.69D-01 Trust test=-7.69D-01 RLast= 7.24D-02 DXMaxT set to 1.87D-01 ITU= -1 0 0 0 1 1 1 0 Eigenvalues --- 0.00002 0.00719 0.00975 0.01570 0.01732 Eigenvalues --- 0.01869 0.02072 0.02264 0.02320 0.02890 Eigenvalues --- 0.02930 0.03184 0.04425 0.08406 0.08631 Eigenvalues --- 0.10375 0.10628 0.10731 0.10927 0.11071 Eigenvalues --- 0.11188 0.14506 0.14662 0.15267 0.15746 Eigenvalues --- 0.16427 0.26210 0.26249 0.26788 0.26893 Eigenvalues --- 0.27444 0.27776 0.28007 0.28045 0.37403 Eigenvalues --- 0.38069 0.38739 0.42280 0.66228 0.71721 Eigenvalues --- 0.74659 0.75366 Eigenvalue 1 is 1.50D-05 Eigenvector: D4 D2 D3 D1 D15 1 -0.38408 -0.35629 -0.35609 -0.32830 0.25982 D8 D16 D7 D13 D6 1 0.25953 0.23910 0.23891 0.23261 0.23251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.03564192D-09. DidBck=T Rises=F RFO-DIIS coefs: -2.07774 1.11873 2.50361 -0.61036 0.06575 Iteration 1 RMS(Cart)= 0.01238467 RMS(Int)= 0.00003513 Iteration 2 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81086 0.00000 0.00003 0.00000 0.00003 2.81089 R2 2.78434 0.00001 0.00002 0.00000 0.00003 2.78436 R3 2.53904 -0.00002 -0.00002 0.00000 -0.00002 2.53901 R4 2.78434 0.00001 0.00002 0.00000 0.00003 2.78436 R5 2.53904 -0.00002 -0.00002 0.00000 -0.00002 2.53901 R6 2.05987 0.00000 -0.00001 0.00000 -0.00001 2.05986 R7 2.54500 -0.00001 -0.00001 0.00000 -0.00002 2.54498 R8 2.54500 -0.00001 -0.00001 0.00000 -0.00002 2.54498 R9 2.05987 0.00000 -0.00001 0.00000 -0.00001 2.05986 R10 2.75558 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04083 0.00000 -0.00001 0.00000 -0.00001 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04083 0.00000 -0.00001 0.00000 -0.00001 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.04473 0.00000 0.00000 0.00000 0.00004 2.04476 A2 2.14236 -0.00001 -0.00006 0.00000 -0.00008 2.14229 A3 2.09609 0.00001 0.00006 0.00000 0.00004 2.09614 A4 2.04473 0.00000 0.00000 0.00000 0.00004 2.04476 A5 2.14236 -0.00001 -0.00006 0.00000 -0.00008 2.14229 A6 2.09609 0.00001 0.00006 0.00000 0.00004 2.09614 A7 2.03051 0.00000 0.00000 0.00000 -0.00001 2.03050 A8 2.13219 0.00000 -0.00002 0.00000 0.00000 2.13219 A9 2.12049 0.00000 0.00003 0.00000 0.00002 2.12050 A10 2.13219 0.00000 -0.00002 0.00000 0.00000 2.13219 A11 2.03051 0.00000 0.00000 0.00000 -0.00001 2.03050 A12 2.12049 0.00000 0.00003 0.00000 0.00002 2.12050 A13 2.10621 0.00000 0.00002 0.00000 0.00002 2.10624 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04755 0.00000 -0.00002 0.00000 -0.00002 2.04753 A16 2.10621 0.00000 0.00002 0.00000 0.00002 2.10624 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04755 0.00000 -0.00002 0.00000 -0.00002 2.04753 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15343 0.00000 -0.00001 0.00000 -0.00001 2.15342 A21 1.97109 0.00000 0.00001 0.00000 0.00001 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15343 0.00000 -0.00001 0.00000 -0.00001 2.15342 A24 1.97109 0.00000 0.00001 0.00000 0.00001 1.97110 D1 0.01679 0.00000 -0.01699 0.00000 -0.01699 -0.00020 D2 -3.12338 0.00000 -0.01843 0.00000 -0.01843 3.14138 D3 -3.12338 0.00000 -0.01843 0.00000 -0.01843 3.14138 D4 0.01963 0.00000 -0.01987 0.00000 -0.01987 -0.00023 D5 3.13076 0.00000 0.01096 0.00000 0.01096 -3.14146 D6 -0.01189 0.00000 0.01203 0.00000 0.01203 0.00014 D7 -0.01221 0.00000 0.01236 0.00000 0.01236 0.00014 D8 3.12832 0.00000 0.01343 0.00000 0.01343 -3.14144 D9 0.00057 0.00000 -0.00057 0.00000 -0.00058 -0.00001 D10 -3.14148 0.00000 -0.00011 0.00000 -0.00011 3.14159 D11 -3.13956 0.00000 -0.00205 0.00000 -0.00206 3.14157 D12 0.00157 0.00000 -0.00159 0.00000 -0.00159 -0.00002 D13 -0.01189 0.00000 0.01204 0.00000 0.01203 0.00014 D14 3.13076 0.00000 0.01096 0.00000 0.01096 -3.14146 D15 3.12832 0.00000 0.01343 0.00000 0.01343 -3.14143 D16 -0.01221 0.00000 0.01236 0.00000 0.01236 0.00015 D17 0.00057 0.00000 -0.00058 0.00000 -0.00058 -0.00001 D18 -3.14148 0.00000 -0.00011 0.00000 -0.00011 3.14159 D19 -3.13956 0.00000 -0.00206 0.00000 -0.00206 3.14157 D20 0.00157 0.00000 -0.00159 0.00000 -0.00159 -0.00002 D21 0.00087 0.00000 -0.00088 0.00000 -0.00088 -0.00001 D22 -3.14060 0.00000 -0.00101 0.00000 -0.00101 3.14158 D23 3.14135 0.00000 0.00025 0.00000 0.00025 -3.14159 D24 -0.00012 0.00000 0.00012 0.00000 0.00012 0.00000 D25 0.00087 0.00000 -0.00088 0.00000 -0.00088 -0.00001 D26 -3.14060 0.00000 -0.00101 0.00000 -0.00101 3.14158 D27 3.14135 0.00000 0.00025 0.00000 0.00025 -3.14159 D28 -0.00012 0.00000 0.00012 0.00000 0.00012 0.00000 D29 0.00504 0.00000 -0.00510 0.00000 -0.00510 -0.00006 D30 -3.13667 0.00000 -0.00498 0.00000 -0.00498 3.14153 D31 -3.13667 0.00000 -0.00498 0.00000 -0.00498 3.14153 D32 0.00481 0.00000 -0.00486 0.00000 -0.00486 -0.00006 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.035505 0.001800 NO RMS Displacement 0.012385 0.001200 NO Predicted change in Energy=-2.302662D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657548 -0.221528 0.944995 2 6 0 -1.064591 1.127066 0.467344 3 1 0 -1.185626 -2.343473 0.892312 4 6 0 -1.495940 -1.361614 0.534788 5 6 0 -2.270894 1.206379 -0.374980 6 6 0 -2.986128 0.114803 -0.707595 7 6 0 -2.587191 -1.207229 -0.239205 8 1 0 -2.556952 2.200822 -0.717646 9 1 0 -3.877110 0.176394 -1.330168 10 1 0 -3.204852 -2.051493 -0.540791 11 6 0 0.422664 -0.423228 1.718098 12 1 0 1.076436 0.368792 2.052148 13 1 0 0.727423 -1.397024 2.070465 14 6 0 -0.382265 2.243159 0.773931 15 1 0 0.507749 2.252044 1.385568 16 1 0 -0.668278 3.226680 0.433047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487461 0.000000 3 H 2.187303 3.498555 0.000000 4 C 1.473420 2.526686 1.090030 0.000000 5 C 2.526686 1.473420 3.922408 2.832459 0.000000 6 C 2.875144 2.469304 3.441603 2.438029 1.346748 7 C 2.469304 2.875144 2.129734 1.346748 2.438029 8 H 3.498555 2.187303 5.012296 3.922408 1.090029 9 H 3.962359 3.470604 4.305024 3.393155 2.133819 10 H 3.470604 3.962359 2.493252 2.133819 3.393155 11 C 1.343588 2.485905 2.637396 2.441686 3.780457 12 H 2.140319 2.769581 3.717328 3.451638 4.218664 13 H 2.136965 3.486022 2.437944 2.702388 4.663456 14 C 2.485905 1.343588 4.657961 3.780457 2.441686 15 H 2.769581 2.140319 4.922357 4.218664 3.451638 16 H 3.486022 2.136965 5.612948 4.663456 2.702388 6 7 8 9 10 6 C 0.000000 7 C 1.458186 0.000000 8 H 2.129734 3.441603 0.000000 9 H 1.088688 2.183690 2.493252 0.000000 10 H 2.183690 1.088688 4.305024 2.457342 0.000000 11 C 4.218213 3.674904 4.657961 5.304670 4.573040 12 H 4.917836 4.599598 4.922357 6.001225 5.559724 13 H 4.877879 4.044412 5.612948 5.936470 4.765478 14 C 3.674904 4.218213 2.637396 4.573040 5.304670 15 H 4.599598 4.917836 3.717328 5.559724 6.001225 16 H 4.044412 4.877879 2.437944 4.765477 5.936470 11 12 13 14 15 11 C 0.000000 12 H 1.079955 0.000000 13 H 1.079500 1.800070 0.000000 14 C 2.940915 2.697202 4.020366 0.000000 15 H 2.697202 2.077107 3.719280 1.079955 0.000000 16 H 4.020366 3.719280 5.099781 1.079500 1.800070 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620393 -0.743731 0.000009 2 6 0 -0.620393 0.743731 -0.000009 3 1 0 0.675052 -2.506148 -0.000224 4 6 0 0.690604 -1.416229 -0.000113 5 6 0 0.690604 1.416230 0.000114 6 6 0 1.848867 0.729093 0.000076 7 6 0 1.848867 -0.729093 -0.000076 8 1 0 0.675052 2.506148 0.000225 9 1 0 2.816164 1.228671 0.000155 10 1 0 2.816164 -1.228671 -0.000156 11 6 0 -1.750480 -1.470458 0.000149 12 1 0 -2.740309 -1.038553 0.000267 13 1 0 -1.762499 -2.549891 0.000163 14 6 0 -1.750480 1.470458 -0.000150 15 1 0 -2.740309 1.038553 -0.000268 16 1 0 -1.762499 2.549890 -0.000163 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180241 2.3557886 1.3601075 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671937403 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\reactants form IRC\diene 3 minimum.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=898175. 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) = 0.872904796761E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0035 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 -0.000005236 0.000001656 -0.000003767 2 6 -0.000002914 -0.000005845 -0.000001172 3 1 0.000000095 -0.000000741 0.000000176 4 6 0.000003614 0.000003364 0.000001995 5 6 0.000004383 0.000000780 0.000002914 6 6 -0.000001131 -0.000001315 -0.000000586 7 6 -0.000001497 -0.000000041 -0.000001041 8 1 -0.000000311 0.000000629 -0.000000310 9 1 -0.000000448 0.000000192 -0.000000354 10 1 -0.000000239 -0.000000554 -0.000000071 11 6 0.000002316 -0.000004246 0.000002078 12 1 0.000000765 0.000000424 0.000000525 13 1 0.000000207 0.000000043 0.000000166 14 6 -0.000000632 0.000005057 -0.000001120 15 1 0.000000836 0.000000413 0.000000468 16 1 0.000000191 0.000000182 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005845 RMS 0.000002096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004805 RMS 0.000001425 Search for a local minimum. Step number 9 out of a maximum of 82 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 7 8 9 DE= -2.03D-08 DEPred=-2.30D-08 R= 8.81D-01 Trust test= 8.81D-01 RLast= 5.17D-02 DXMaxT set to 1.87D-01 ITU= 0 -1 0 0 0 1 1 1 0 Eigenvalues --- 0.00001 0.00716 0.00974 0.01556 0.01729 Eigenvalues --- 0.01867 0.02072 0.02263 0.02320 0.02887 Eigenvalues --- 0.02933 0.03188 0.04423 0.08340 0.08587 Eigenvalues --- 0.10407 0.10635 0.10731 0.10927 0.11184 Eigenvalues --- 0.11222 0.14571 0.14667 0.15264 0.16411 Eigenvalues --- 0.19101 0.26209 0.26399 0.26752 0.26928 Eigenvalues --- 0.27465 0.27708 0.28000 0.28029 0.37699 Eigenvalues --- 0.38736 0.40703 0.42690 0.66221 0.71692 Eigenvalues --- 0.74546 0.77056 Eigenvalue 1 is 1.49D-05 Eigenvector: D4 D2 D3 D1 D15 1 0.38401 0.35642 0.35591 0.32832 -0.26005 D8 D16 D7 D13 D6 1 -0.25926 -0.23926 -0.23874 -0.23274 -0.23244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.24721782D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.68751 -0.11938 0.26469 0.19067 -0.02349 Iteration 1 RMS(Cart)= 0.00006403 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81089 0.00000 -0.00001 0.00000 -0.00001 2.81089 R2 2.78436 0.00000 -0.00001 0.00000 -0.00001 2.78436 R3 2.53901 0.00000 0.00001 0.00000 0.00001 2.53902 R4 2.78436 0.00000 -0.00001 0.00000 -0.00001 2.78436 R5 2.53901 0.00000 0.00001 0.00000 0.00001 2.53902 R6 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R7 2.54498 0.00000 0.00000 0.00000 0.00000 2.54499 R8 2.54498 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.04476 0.00000 -0.00001 0.00000 0.00000 2.04476 A2 2.14229 0.00000 0.00002 0.00000 0.00001 2.14230 A3 2.09614 0.00000 -0.00001 0.00000 -0.00001 2.09612 A4 2.04476 0.00000 -0.00001 0.00000 0.00000 2.04476 A5 2.14229 0.00000 0.00002 0.00000 0.00001 2.14230 A6 2.09614 0.00000 -0.00001 0.00000 -0.00001 2.09612 A7 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A8 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A9 2.12050 0.00000 0.00000 0.00000 -0.00001 2.12050 A10 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12050 0.00000 0.00000 0.00000 -0.00001 2.12050 A13 2.10624 0.00000 -0.00001 0.00000 0.00000 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10624 0.00000 -0.00001 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.00020 0.00000 0.00009 0.00000 0.00009 -0.00011 D2 3.14138 0.00000 0.00009 0.00000 0.00009 3.14147 D3 3.14138 0.00000 0.00009 0.00000 0.00009 3.14147 D4 -0.00023 0.00000 0.00010 0.00000 0.00010 -0.00013 D5 -3.14146 0.00000 -0.00006 0.00000 -0.00005 -3.14152 D6 0.00014 0.00000 -0.00006 0.00000 -0.00006 0.00008 D7 0.00014 0.00000 -0.00006 0.00000 -0.00006 0.00008 D8 -3.14144 0.00000 -0.00007 0.00000 -0.00007 -3.14150 D9 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D12 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D13 0.00014 0.00000 -0.00006 0.00000 -0.00006 0.00008 D14 -3.14146 0.00000 -0.00006 0.00000 -0.00006 -3.14152 D15 -3.14143 0.00000 -0.00007 0.00000 -0.00007 -3.14150 D16 0.00015 0.00000 -0.00006 0.00000 -0.00006 0.00008 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D20 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D21 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D26 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00006 0.00000 0.00003 0.00000 0.00003 -0.00003 D30 3.14153 0.00000 0.00002 0.00000 0.00002 3.14156 D31 3.14153 0.00000 0.00003 0.00000 0.00002 3.14156 D32 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-2.086073D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.09 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3467 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R9 R(5,8) 1.09 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4582 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.1564 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.7439 -DE/DX = 0.0 ! ! A3 A(4,1,11) 120.0997 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.1564 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.7439 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.0997 -DE/DX = 0.0 ! ! A7 A(1,4,3) 116.3389 -DE/DX = 0.0 ! ! A8 A(1,4,7) 122.1652 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.4959 -DE/DX = 0.0 ! ! A10 A(2,5,6) 122.1652 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.3389 -DE/DX = 0.0 ! ! A12 A(6,5,8) 121.4959 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.6784 -DE/DX = 0.0 ! ! A14 A(5,6,9) 122.0067 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.3149 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.6784 -DE/DX = 0.0 ! ! A17 A(4,7,10) 122.0067 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.3149 -DE/DX = 0.0 ! ! A19 A(1,11,12) 123.6824 -DE/DX = 0.0 ! ! A20 A(1,11,13) 123.3819 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9357 -DE/DX = 0.0 ! ! A22 A(2,14,15) 123.6824 -DE/DX = 0.0 ! ! A23 A(2,14,16) 123.3819 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9357 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0114 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.9876 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) 179.9876 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) -0.0134 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -179.9926 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 0.0081 -DE/DX = 0.0 ! ! D7 D(11,1,4,3) 0.0083 -DE/DX = 0.0 ! ! D8 D(11,1,4,7) -179.991 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 179.9999 -DE/DX = 0.0 ! ! D11 D(4,1,11,12) 179.9985 -DE/DX = 0.0 ! ! D12 D(4,1,11,13) -0.0011 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 0.0081 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -179.9926 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) -179.9909 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) 0.0083 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) -0.0004 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 179.9999 -DE/DX = 0.0 ! ! D19 D(5,2,14,15) 179.9985 -DE/DX = 0.0 ! ! D20 D(5,2,14,16) -0.0011 -DE/DX = 0.0 ! ! D21 D(1,4,7,6) -0.0006 -DE/DX = 0.0 ! ! D22 D(1,4,7,10) 179.9993 -DE/DX = 0.0 ! ! D23 D(3,4,7,6) -179.9998 -DE/DX = 0.0 ! ! D24 D(3,4,7,10) 0.0001 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -0.0006 -DE/DX = 0.0 ! ! D26 D(2,5,6,9) 179.9993 -DE/DX = 0.0 ! ! D27 D(8,5,6,7) -179.9998 -DE/DX = 0.0 ! ! D28 D(8,5,6,9) 0.0001 -DE/DX = 0.0 ! ! D29 D(5,6,7,4) -0.0034 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 179.9967 -DE/DX = 0.0 ! ! D31 D(9,6,7,4) 179.9967 -DE/DX = 0.0 ! ! D32 D(9,6,7,10) -0.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657548 -0.221528 0.944995 2 6 0 -1.064591 1.127066 0.467344 3 1 0 -1.185626 -2.343473 0.892312 4 6 0 -1.495940 -1.361614 0.534788 5 6 0 -2.270894 1.206379 -0.374980 6 6 0 -2.986128 0.114803 -0.707595 7 6 0 -2.587191 -1.207229 -0.239205 8 1 0 -2.556952 2.200822 -0.717646 9 1 0 -3.877110 0.176394 -1.330168 10 1 0 -3.204852 -2.051493 -0.540791 11 6 0 0.422664 -0.423228 1.718098 12 1 0 1.076436 0.368792 2.052148 13 1 0 0.727423 -1.397024 2.070465 14 6 0 -0.382265 2.243159 0.773931 15 1 0 0.507749 2.252044 1.385568 16 1 0 -0.668278 3.226680 0.433047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487461 0.000000 3 H 2.187303 3.498555 0.000000 4 C 1.473420 2.526686 1.090030 0.000000 5 C 2.526686 1.473420 3.922408 2.832459 0.000000 6 C 2.875144 2.469304 3.441603 2.438029 1.346748 7 C 2.469304 2.875144 2.129734 1.346748 2.438029 8 H 3.498555 2.187303 5.012296 3.922408 1.090029 9 H 3.962359 3.470604 4.305024 3.393155 2.133819 10 H 3.470604 3.962359 2.493252 2.133819 3.393155 11 C 1.343588 2.485905 2.637396 2.441686 3.780457 12 H 2.140319 2.769581 3.717328 3.451638 4.218664 13 H 2.136965 3.486022 2.437944 2.702388 4.663456 14 C 2.485905 1.343588 4.657961 3.780457 2.441686 15 H 2.769581 2.140319 4.922357 4.218664 3.451638 16 H 3.486022 2.136965 5.612948 4.663456 2.702388 6 7 8 9 10 6 C 0.000000 7 C 1.458186 0.000000 8 H 2.129734 3.441603 0.000000 9 H 1.088688 2.183690 2.493252 0.000000 10 H 2.183690 1.088688 4.305024 2.457342 0.000000 11 C 4.218213 3.674904 4.657961 5.304670 4.573040 12 H 4.917836 4.599598 4.922357 6.001225 5.559724 13 H 4.877879 4.044412 5.612948 5.936470 4.765478 14 C 3.674904 4.218213 2.637396 4.573040 5.304670 15 H 4.599598 4.917836 3.717328 5.559724 6.001225 16 H 4.044412 4.877879 2.437944 4.765477 5.936470 11 12 13 14 15 11 C 0.000000 12 H 1.079955 0.000000 13 H 1.079500 1.800070 0.000000 14 C 2.940915 2.697202 4.020366 0.000000 15 H 2.697202 2.077107 3.719280 1.079955 0.000000 16 H 4.020366 3.719280 5.099781 1.079500 1.800070 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620393 -0.743731 0.000009 2 6 0 -0.620393 0.743731 -0.000009 3 1 0 0.675052 -2.506148 -0.000224 4 6 0 0.690604 -1.416229 -0.000113 5 6 0 0.690604 1.416230 0.000114 6 6 0 1.848867 0.729093 0.000076 7 6 0 1.848867 -0.729093 -0.000076 8 1 0 0.675052 2.506148 0.000225 9 1 0 2.816164 1.228671 0.000155 10 1 0 2.816164 -1.228671 -0.000156 11 6 0 -1.750480 -1.470458 0.000149 12 1 0 -2.740309 -1.038553 0.000267 13 1 0 -1.762499 -2.549891 0.000163 14 6 0 -1.750480 1.470458 -0.000150 15 1 0 -2.740309 1.038553 -0.000268 16 1 0 -1.762499 2.549890 -0.000163 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180241 2.3557886 1.3601075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.39200 -0.30079 0.30430 0.14478 -0.16613 2 1PX 0.05117 0.18270 0.00277 -0.16519 -0.24532 3 1PY 0.04422 -0.01646 -0.20405 -0.09606 -0.06974 4 1PZ 0.00000 -0.00001 0.00000 0.00003 0.00002 5 2 C 1S 0.39200 -0.30079 -0.30430 -0.14478 -0.16613 6 1PX 0.05117 0.18270 -0.00277 0.16519 -0.24532 7 1PY -0.04422 0.01646 -0.20405 -0.09606 0.06974 8 1PZ 0.00000 0.00001 0.00000 0.00003 -0.00002 9 3 H 1S 0.10972 0.03187 0.17483 -0.11643 -0.08730 10 4 C 1S 0.35013 0.13725 0.37812 -0.28292 -0.21154 11 1PX -0.00345 0.17978 -0.03911 -0.19295 0.15748 12 1PY 0.11790 0.05534 0.00094 -0.01403 -0.01199 13 1PZ 0.00001 0.00000 0.00001 0.00001 0.00000 14 5 C 1S 0.35013 0.13725 -0.37812 0.28292 -0.21154 15 1PX -0.00345 0.17978 0.03911 0.19295 0.15748 16 1PY -0.11790 -0.05534 0.00094 -0.01403 0.01199 17 1PZ -0.00001 0.00000 0.00001 0.00001 0.00000 18 6 C 1S 0.33427 0.36962 -0.17346 0.28918 0.28445 19 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 20 1PY -0.04673 -0.06062 -0.11962 0.18980 -0.12394 21 1PZ -0.00001 -0.00001 -0.00001 0.00002 -0.00001 22 7 C 1S 0.33427 0.36962 0.17346 -0.28918 0.28445 23 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 24 1PY 0.04673 0.06062 -0.11962 0.18980 0.12394 25 1PZ 0.00001 0.00001 -0.00001 0.00002 0.00001 26 8 H 1S 0.10972 0.03187 -0.17483 0.11643 -0.08730 27 9 H 1S 0.09871 0.14314 -0.06984 0.14222 0.19345 28 10 H 1S 0.09871 0.14314 0.06984 -0.14222 0.19345 29 11 C 1S 0.18954 -0.33457 0.30695 0.34885 0.29554 30 1PX 0.08809 -0.06596 0.11074 0.03694 -0.10976 31 1PY 0.06204 -0.08584 0.00853 0.00931 -0.00962 32 1PZ -0.00001 0.00001 -0.00001 0.00000 0.00001 33 12 H 1S 0.06831 -0.14965 0.09081 0.13843 0.19991 34 13 H 1S 0.06310 -0.11399 0.13960 0.15523 0.14322 35 14 C 1S 0.18954 -0.33457 -0.30695 -0.34885 0.29554 36 1PX 0.08809 -0.06596 -0.11074 -0.03694 -0.10976 37 1PY -0.06204 0.08584 0.00853 0.00931 0.00962 38 1PZ 0.00001 -0.00001 -0.00001 0.00000 -0.00001 39 15 H 1S 0.06831 -0.14965 -0.09081 -0.13843 0.19991 40 16 H 1S 0.06310 -0.11399 -0.13960 -0.15523 0.14322 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S 0.22572 -0.19670 0.09983 -0.02533 0.21254 2 1PX -0.03481 -0.16371 -0.13656 -0.17009 -0.14839 3 1PY 0.30888 0.11170 -0.08515 0.25906 -0.08051 4 1PZ 0.00000 0.00003 0.00000 0.00000 0.00005 5 2 C 1S 0.22572 0.19670 0.09983 -0.02533 -0.21254 6 1PX -0.03481 0.16371 -0.13656 -0.17009 0.14839 7 1PY -0.30888 0.11170 0.08515 -0.25906 -0.08051 8 1PZ 0.00000 0.00003 0.00000 0.00000 0.00005 9 3 H 1S -0.25024 -0.07867 0.18662 0.09023 -0.24463 10 4 C 1S -0.27467 -0.14275 0.00849 0.07179 -0.17402 11 1PX -0.03763 0.28508 -0.06670 0.28397 0.02425 12 1PY 0.20850 0.01813 -0.28320 -0.09945 0.21997 13 1PZ 0.00002 -0.00001 -0.00002 -0.00003 0.00004 14 5 C 1S -0.27467 0.14275 0.00849 0.07179 0.17402 15 1PX -0.03763 -0.28508 -0.06670 0.28397 -0.02425 16 1PY -0.20850 0.01813 0.28320 0.09945 0.21997 17 1PZ -0.00002 -0.00001 0.00002 0.00003 0.00004 18 6 C 1S 0.09115 -0.23902 0.02955 -0.02954 -0.18601 19 1PX 0.10723 -0.08586 0.35388 -0.11228 -0.14405 20 1PY -0.20439 -0.14436 0.13954 0.30650 -0.08102 21 1PZ -0.00002 -0.00002 0.00002 0.00003 0.00000 22 7 C 1S 0.09115 0.23902 0.02955 -0.02954 0.18601 23 1PX 0.10723 0.08586 0.35388 -0.11228 0.14405 24 1PY 0.20439 -0.14436 -0.13954 -0.30650 -0.08102 25 1PZ 0.00002 -0.00002 -0.00002 -0.00003 0.00000 26 8 H 1S -0.25024 0.07867 0.18662 0.09023 0.24463 27 9 H 1S 0.04313 -0.19637 0.26435 0.01027 -0.20805 28 10 H 1S 0.04313 0.19637 0.26435 0.01027 0.20805 29 11 C 1S -0.17156 0.25638 -0.08905 -0.03321 -0.03289 30 1PX 0.05835 -0.21607 0.26025 -0.18565 0.26360 31 1PY 0.17951 -0.06772 0.09437 0.29042 0.24922 32 1PZ -0.00001 0.00003 -0.00004 0.00001 -0.00002 33 12 H 1S -0.07728 0.21246 -0.18370 0.17961 -0.11030 34 13 H 1S -0.18709 0.16679 -0.10403 -0.19948 -0.19282 35 14 C 1S -0.17156 -0.25638 -0.08905 -0.03321 0.03289 36 1PX 0.05835 0.21607 0.26025 -0.18565 -0.26360 37 1PY -0.17951 -0.06772 -0.09437 -0.29042 0.24922 38 1PZ 0.00001 0.00003 0.00004 -0.00001 -0.00002 39 15 H 1S -0.07728 -0.21246 -0.18370 0.17961 0.11030 40 16 H 1S -0.18709 -0.16679 -0.10403 -0.19948 0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48949 -0.48381 1 1 C 1S 0.04423 -0.05556 0.00972 -0.00003 0.06539 2 1PX 0.17413 -0.31507 -0.15116 0.00004 -0.01675 3 1PY 0.01938 -0.23684 0.04274 -0.00001 0.17650 4 1PZ 0.00001 0.00003 0.00015 0.41189 0.00001 5 2 C 1S -0.04423 -0.05556 -0.00972 0.00003 0.06539 6 1PX -0.17413 -0.31507 0.15116 -0.00005 -0.01675 7 1PY 0.01938 0.23684 0.04274 -0.00001 -0.17650 8 1PZ 0.00001 -0.00003 0.00015 0.41189 -0.00001 9 3 H 1S -0.29603 -0.06036 0.10466 0.00001 -0.16438 10 4 C 1S 0.06600 -0.02591 0.07048 -0.00002 -0.07025 11 1PX 0.03295 0.20804 0.10470 0.00002 0.19899 12 1PY 0.45477 0.05473 -0.10558 -0.00005 0.16508 13 1PZ 0.00007 0.00001 0.00008 0.36468 0.00001 14 5 C 1S -0.06600 -0.02591 -0.07048 0.00002 -0.07025 15 1PX -0.03295 0.20804 -0.10470 -0.00002 0.19899 16 1PY 0.45477 -0.05473 -0.10558 -0.00005 -0.16508 17 1PZ 0.00007 -0.00001 0.00008 0.36468 -0.00001 18 6 C 1S -0.02979 0.05117 0.06318 0.00000 -0.01586 19 1PX 0.30936 -0.28029 0.13711 -0.00002 -0.01293 20 1PY 0.02599 -0.07375 0.01608 -0.00004 0.39486 21 1PZ 0.00004 -0.00002 0.00010 0.35648 0.00004 22 7 C 1S 0.02979 0.05117 -0.06318 0.00000 -0.01585 23 1PX -0.30936 -0.28029 -0.13711 0.00002 -0.01293 24 1PY 0.02599 0.07375 0.01608 -0.00004 -0.39486 25 1PZ 0.00004 0.00002 0.00010 0.35648 -0.00004 26 8 H 1S 0.29603 -0.06036 -0.10466 -0.00001 -0.16438 27 9 H 1S 0.19271 -0.18435 0.13435 -0.00001 0.12226 28 10 H 1S -0.19271 -0.18435 -0.13435 0.00001 0.12226 29 11 C 1S 0.02313 0.02342 0.03966 -0.00002 0.02881 30 1PX -0.14705 0.33693 -0.17545 0.00012 0.13739 31 1PY -0.02952 0.12026 0.45639 -0.00015 -0.29349 32 1PZ 0.00004 -0.00004 0.00011 0.26511 0.00000 33 12 H 1S 0.09668 -0.18694 0.24681 -0.00011 -0.18449 34 13 H 1S 0.02597 -0.08293 -0.30747 0.00010 0.23307 35 14 C 1S -0.02313 0.02342 -0.03966 0.00002 0.02882 36 1PX 0.14705 0.33693 0.17545 -0.00012 0.13739 37 1PY -0.02952 -0.12026 0.45639 -0.00015 0.29349 38 1PZ 0.00004 0.00004 0.00011 0.26511 0.00000 39 15 H 1S -0.09668 -0.18694 -0.24681 0.00011 -0.18449 40 16 H 1S -0.02597 -0.08293 0.30747 -0.00010 0.23307 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 1 1 C 1S -0.06393 0.02316 0.00000 0.00001 0.00000 2 1PX -0.29204 -0.12196 -0.00005 0.00001 0.00002 3 1PY 0.01289 0.37177 0.00000 0.00007 -0.00001 4 1PZ -0.00001 -0.00006 -0.36023 0.34969 0.23240 5 2 C 1S 0.06393 0.02316 0.00000 0.00001 0.00000 6 1PX 0.29204 -0.12196 0.00005 0.00002 0.00002 7 1PY 0.01289 -0.37177 0.00000 -0.00007 0.00001 8 1PZ -0.00001 0.00006 -0.36022 -0.34969 -0.23240 9 3 H 1S 0.02508 0.24152 0.00000 0.00005 0.00001 10 4 C 1S -0.02342 -0.02986 -0.00001 -0.00001 0.00000 11 1PX 0.34208 0.11534 0.00003 0.00004 -0.00001 12 1PY -0.04999 -0.29127 -0.00003 -0.00010 0.00003 13 1PZ -0.00007 -0.00011 0.22556 0.43020 -0.36637 14 5 C 1S 0.02342 -0.02986 0.00001 -0.00001 0.00000 15 1PX -0.34208 0.11534 -0.00003 0.00004 -0.00001 16 1PY -0.04999 0.29127 -0.00003 0.00010 -0.00003 17 1PZ -0.00007 0.00011 0.22556 -0.43020 0.36637 18 6 C 1S 0.02577 0.01979 0.00000 0.00000 0.00000 19 1PX 0.29237 -0.06094 0.00000 0.00000 0.00000 20 1PY -0.00807 -0.28095 -0.00005 -0.00002 -0.00004 21 1PZ -0.00005 0.00001 0.44475 -0.26139 0.32264 22 7 C 1S -0.02577 0.01979 0.00000 0.00000 0.00000 23 1PX -0.29237 -0.06094 0.00000 0.00000 0.00000 24 1PY -0.00807 0.28095 -0.00005 0.00002 0.00004 25 1PZ -0.00005 -0.00001 0.44475 0.26139 -0.32264 26 8 H 1S -0.02508 0.24152 0.00000 0.00005 0.00001 27 9 H 1S 0.23253 -0.14931 0.00001 -0.00002 0.00000 28 10 H 1S -0.23253 -0.14931 -0.00001 -0.00002 0.00000 29 11 C 1S 0.03691 -0.02482 0.00001 0.00000 0.00001 30 1PX 0.30504 0.02256 -0.00004 0.00004 0.00006 31 1PY -0.06930 -0.20296 0.00001 -0.00002 0.00001 32 1PZ -0.00007 -0.00006 -0.34865 0.35259 0.45571 33 12 H 1S -0.21117 -0.11551 0.00001 -0.00001 0.00000 34 13 H 1S 0.07535 0.16740 -0.00001 0.00002 0.00000 35 14 C 1S -0.03691 -0.02482 -0.00001 0.00000 0.00001 36 1PX -0.30504 0.02256 0.00004 0.00004 0.00006 37 1PY -0.06930 0.20296 0.00001 0.00002 -0.00001 38 1PZ -0.00007 0.00006 -0.34865 -0.35259 -0.45571 39 15 H 1S 0.21117 -0.11551 -0.00001 -0.00001 0.00000 40 16 H 1S -0.07535 0.16740 0.00001 0.00002 0.00000 21 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H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12372 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11880 32 1PZ 0.00000 1.04766 33 12 H 1S 0.00000 0.00000 0.84179 34 13 H 1S 0.00000 0.00000 0.00000 0.84360 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12372 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07582 37 1PY 0.00000 1.11880 38 1PZ 0.00000 0.00000 1.04766 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94794 3 1PY 0.94900 4 1PZ 0.95141 5 2 C 1S 1.08953 6 1PX 0.94794 7 1PY 0.94900 8 1PZ 0.95141 9 3 H 1S 0.84926 10 4 C 1S 1.11381 11 1PX 0.97901 12 1PY 1.07028 13 1PZ 1.00633 14 5 C 1S 1.11381 15 1PX 0.97901 16 1PY 1.07028 17 1PZ 1.00633 18 6 C 1S 1.10713 19 1PX 1.04554 20 1PY 0.99087 21 1PZ 0.99460 22 7 C 1S 1.10713 23 1PX 1.04554 24 1PY 0.99087 25 1PZ 0.99460 26 8 H 1S 0.84926 27 9 H 1S 0.85387 28 10 H 1S 0.85387 29 11 C 1S 1.12372 30 1PX 1.07582 31 1PY 1.11880 32 1PZ 1.04766 33 12 H 1S 0.84179 34 13 H 1S 0.84360 35 14 C 1S 1.12372 36 1PX 1.07582 37 1PY 1.11880 38 1PZ 1.04766 39 15 H 1S 0.84179 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169426 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169426 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.138146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366012 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841794 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 C 0.000000 4.366012 0.000000 0.000000 15 H 0.000000 0.000000 0.841794 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C 0.062112 2 C 0.062112 3 H 0.150736 4 C -0.169426 5 C -0.169426 6 C -0.138146 7 C -0.138146 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366012 12 H 0.158206 13 H 0.156403 14 C -0.366012 15 H 0.158206 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062112 2 C 0.062112 4 C -0.018690 5 C -0.018690 6 C 0.007981 7 C 0.007981 11 C -0.051404 14 C -0.051404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671937403D+02 E-N=-3.231313776262D+02 KE=-2.480824567880D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081329 2 O -1.009421 -1.000131 3 O -0.986898 -0.982689 4 O -0.899554 -0.888583 5 O -0.832936 -0.832212 6 O -0.764127 -0.752324 7 O -0.716567 -0.712473 8 O -0.625625 -0.604289 9 O -0.602199 -0.556587 10 O -0.589331 -0.589827 11 O -0.524622 -0.505931 12 O -0.520457 -0.476455 13 O -0.503335 -0.506242 14 O -0.489487 -0.472686 15 O -0.483807 -0.468015 16 O -0.445084 -0.422618 17 O -0.423341 -0.419222 18 O -0.396355 -0.399901 19 O -0.394916 -0.395012 20 O -0.315703 -0.337596 21 V -0.025021 -0.291015 22 V 0.042000 -0.252205 23 V 0.042293 -0.247878 24 V 0.098302 -0.215645 25 V 0.143746 -0.196677 26 V 0.146435 -0.192308 27 V 0.157606 -0.207698 28 V 0.171052 -0.177255 29 V 0.192485 -0.180380 30 V 0.200486 -0.188860 31 V 0.201358 -0.206630 32 V 0.214878 -0.188859 33 V 0.217909 -0.200719 34 V 0.220573 -0.217471 35 V 0.222266 -0.214183 36 V 0.225200 -0.215839 37 V 0.227154 -0.182114 38 V 0.230282 -0.198174 39 V 0.231217 -0.221335 40 V 0.242845 -0.220054 Total kinetic energy from orbitals=-2.480824567880D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C8H8|VL915|21-Feb-2018|0| |# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint||Title Card Required||0,1|C,-0.6575481004,-0.2215279539,0. 9449951132|C,-1.064591241,1.1270661046,0.4673439451|H,-1.1856264457,-2 .3434730417,0.8923117372|C,-1.4959402467,-1.3616142746,0.5347882819|C, -2.2708942194,1.2063793859,-0.3749804383|C,-2.9861276474,0.1148031679, -0.7075949595|C,-2.5871913383,-1.2072288225,-0.2392053165|H,-2.5569522 966,2.2008216992,-0.7176458285|H,-3.8771104871,0.1763942704,-1.3301675 907|H,-3.2048519926,-2.0514929848,-0.5407909137|C,0.4226638501,-0.4232 283404,1.718097619|H,1.0764356815,0.3687918343,2.0521481771|H,0.727423 3556,-1.3970243545,2.0704650077|C,-0.3822649008,2.243159029,0.77393133 51|H,0.5077493741,2.2520439688,1.3855675756|H,-0.6682783452,3.22668031 22,0.4330472553||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD= 3.960e-009|RMSF=2.096e-006|Dipole=-0.0757385,-0.0392926,-0.0463956|PG= C01 [X(C8H8)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 13:47:56 2018. 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: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\reactants form IRC\diene 3 minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6575481004,-0.2215279539,0.9449951132 C,0,-1.064591241,1.1270661046,0.4673439451 H,0,-1.1856264457,-2.3434730417,0.8923117372 C,0,-1.4959402467,-1.3616142746,0.5347882819 C,0,-2.2708942194,1.2063793859,-0.3749804383 C,0,-2.9861276474,0.1148031679,-0.7075949595 C,0,-2.5871913383,-1.2072288225,-0.2392053165 H,0,-2.5569522966,2.2008216992,-0.7176458285 H,0,-3.8771104871,0.1763942704,-1.3301675907 H,0,-3.2048519926,-2.0514929848,-0.5407909137 C,0,0.4226638501,-0.4232283404,1.718097619 H,0,1.0764356815,0.3687918343,2.0521481771 H,0,0.7274233556,-1.3970243545,2.0704650077 C,0,-0.3822649008,2.243159029,0.7739313351 H,0,0.5077493741,2.2520439688,1.3855675756 H,0,-0.6682783452,3.2266803122,0.4330472553 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.09 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3467 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.1564 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 122.7439 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 120.0997 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.1564 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 122.7439 calculate D2E/DX2 analytically ! ! A6 A(5,2,14) 120.0997 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.3389 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 122.1652 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.4959 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 122.1652 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.3389 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.4959 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.6784 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 122.0067 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.3149 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.6784 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 122.0067 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.3149 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 123.6824 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 123.3819 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9357 calculate D2E/DX2 analytically ! ! A22 A(2,14,15) 123.6824 calculate D2E/DX2 analytically ! ! A23 A(2,14,16) 123.3819 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9357 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0114 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9876 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,5) 179.9876 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,14) -0.0134 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -179.9926 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 0.0081 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,3) 0.0083 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,7) -179.991 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,12) -0.0005 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,13) 179.9999 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,12) 179.9985 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,13) -0.0011 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 0.0081 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -179.9926 calculate D2E/DX2 analytically ! ! D15 D(14,2,5,6) -179.9909 calculate D2E/DX2 analytically ! ! D16 D(14,2,5,8) 0.0083 calculate D2E/DX2 analytically ! ! D17 D(1,2,14,15) -0.0004 calculate D2E/DX2 analytically ! ! D18 D(1,2,14,16) 179.9999 calculate D2E/DX2 analytically ! ! D19 D(5,2,14,15) 179.9985 calculate D2E/DX2 analytically ! ! D20 D(5,2,14,16) -0.0011 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,6) -0.0006 calculate D2E/DX2 analytically ! ! D22 D(1,4,7,10) 179.9993 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,6) -179.9998 calculate D2E/DX2 analytically ! ! D24 D(3,4,7,10) 0.0001 calculate D2E/DX2 analytically ! ! D25 D(2,5,6,7) -0.0006 calculate D2E/DX2 analytically ! ! D26 D(2,5,6,9) 179.9993 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,7) -179.9998 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,9) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,4) -0.0034 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) 179.9967 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,4) 179.9967 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,10) -0.0032 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 -0.657548 -0.221528 0.944995 2 6 0 -1.064591 1.127066 0.467344 3 1 0 -1.185626 -2.343473 0.892312 4 6 0 -1.495940 -1.361614 0.534788 5 6 0 -2.270894 1.206379 -0.374980 6 6 0 -2.986128 0.114803 -0.707595 7 6 0 -2.587191 -1.207229 -0.239205 8 1 0 -2.556952 2.200822 -0.717646 9 1 0 -3.877110 0.176394 -1.330168 10 1 0 -3.204852 -2.051493 -0.540791 11 6 0 0.422664 -0.423228 1.718098 12 1 0 1.076436 0.368792 2.052148 13 1 0 0.727423 -1.397024 2.070465 14 6 0 -0.382265 2.243159 0.773931 15 1 0 0.507749 2.252044 1.385568 16 1 0 -0.668278 3.226680 0.433047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487461 0.000000 3 H 2.187303 3.498555 0.000000 4 C 1.473420 2.526686 1.090030 0.000000 5 C 2.526686 1.473420 3.922408 2.832459 0.000000 6 C 2.875144 2.469304 3.441603 2.438029 1.346748 7 C 2.469304 2.875144 2.129734 1.346748 2.438029 8 H 3.498555 2.187303 5.012296 3.922408 1.090029 9 H 3.962359 3.470604 4.305024 3.393155 2.133819 10 H 3.470604 3.962359 2.493252 2.133819 3.393155 11 C 1.343588 2.485905 2.637396 2.441686 3.780457 12 H 2.140319 2.769581 3.717328 3.451638 4.218664 13 H 2.136965 3.486022 2.437944 2.702388 4.663456 14 C 2.485905 1.343588 4.657961 3.780457 2.441686 15 H 2.769581 2.140319 4.922357 4.218664 3.451638 16 H 3.486022 2.136965 5.612948 4.663456 2.702388 6 7 8 9 10 6 C 0.000000 7 C 1.458186 0.000000 8 H 2.129734 3.441603 0.000000 9 H 1.088688 2.183690 2.493252 0.000000 10 H 2.183690 1.088688 4.305024 2.457342 0.000000 11 C 4.218213 3.674904 4.657961 5.304670 4.573040 12 H 4.917836 4.599598 4.922357 6.001225 5.559724 13 H 4.877879 4.044412 5.612948 5.936470 4.765478 14 C 3.674904 4.218213 2.637396 4.573040 5.304670 15 H 4.599598 4.917836 3.717328 5.559724 6.001225 16 H 4.044412 4.877879 2.437944 4.765477 5.936470 11 12 13 14 15 11 C 0.000000 12 H 1.079955 0.000000 13 H 1.079500 1.800070 0.000000 14 C 2.940915 2.697202 4.020366 0.000000 15 H 2.697202 2.077107 3.719280 1.079955 0.000000 16 H 4.020366 3.719280 5.099781 1.079500 1.800070 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 -0.620393 -0.743731 0.000009 2 6 0 -0.620393 0.743731 -0.000009 3 1 0 0.675052 -2.506148 -0.000224 4 6 0 0.690604 -1.416229 -0.000113 5 6 0 0.690604 1.416230 0.000114 6 6 0 1.848867 0.729093 0.000076 7 6 0 1.848867 -0.729093 -0.000076 8 1 0 0.675052 2.506148 0.000225 9 1 0 2.816164 1.228671 0.000155 10 1 0 2.816164 -1.228671 -0.000156 11 6 0 -1.750480 -1.470458 0.000149 12 1 0 -2.740309 -1.038553 0.000267 13 1 0 -1.762499 -2.549891 0.000163 14 6 0 -1.750480 1.470458 -0.000150 15 1 0 -2.740309 1.038553 -0.000268 16 1 0 -1.762499 2.549890 -0.000163 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180241 2.3557886 1.3601075 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.172372563688 -1.405447143363 0.000017532458 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 -1.172372727937 1.405447075052 -0.000016485403 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 1.275663846136 -4.735933439929 -0.000423624891 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 10 - 13 1.305052686069 -2.676285877446 -0.000214368672 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 C5 Shell 5 SP 6 bf 14 - 17 1.305052424809 2.676285977196 0.000215289147 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 C6 Shell 6 SP 6 bf 18 - 21 3.493852667298 1.377786590518 0.000143701328 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 C7 Shell 7 SP 6 bf 22 - 25 3.493852845725 -1.377786368824 -0.000144496686 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 H8 Shell 8 S 6 bf 26 - 26 1.275663555714 4.735933533012 0.000425213713 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 H9 Shell 9 S 6 bf 27 - 27 5.321778263923 2.321851695409 0.000293312875 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 28 - 28 5.321778523043 -2.321851253957 -0.000295203094 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 C11 Shell 11 SP 6 bf 29 - 32 -3.307927144488 -2.778762190837 0.000282492523 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 H12 Shell 12 S 6 bf 33 - 33 -5.178433528154 -1.962581640703 0.000504469030 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 H13 Shell 13 S 6 bf 34 - 34 -3.330640505270 -4.818594714033 0.000307415569 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 C14 Shell 14 SP 6 bf 35 - 38 -3.307927476413 2.778761977942 -0.000283276301 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 H15 Shell 15 S 6 bf 39 - 39 -5.178433632361 1.962581120005 -0.000505848764 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 H16 Shell 16 S 6 bf 40 - 40 -3.330640791281 4.818594458766 -0.000308064806 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671937403 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\exercise 3\endo\reactants form IRC\diene 3 minimum.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=898175. 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) = 0.872904796762E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.39200 -0.30079 0.30430 0.14478 -0.16613 2 1PX 0.05117 0.18270 0.00277 -0.16519 -0.24532 3 1PY 0.04422 -0.01646 -0.20405 -0.09606 -0.06974 4 1PZ 0.00000 -0.00001 0.00000 0.00003 0.00002 5 2 C 1S 0.39200 -0.30079 -0.30430 -0.14478 -0.16613 6 1PX 0.05117 0.18270 -0.00277 0.16519 -0.24532 7 1PY -0.04422 0.01646 -0.20405 -0.09606 0.06974 8 1PZ 0.00000 0.00001 0.00000 0.00003 -0.00002 9 3 H 1S 0.10972 0.03187 0.17483 -0.11643 -0.08730 10 4 C 1S 0.35013 0.13725 0.37812 -0.28292 -0.21154 11 1PX -0.00345 0.17978 -0.03911 -0.19295 0.15748 12 1PY 0.11790 0.05534 0.00094 -0.01403 -0.01199 13 1PZ 0.00001 0.00000 0.00001 0.00001 0.00000 14 5 C 1S 0.35013 0.13725 -0.37812 0.28292 -0.21154 15 1PX -0.00345 0.17978 0.03911 0.19295 0.15748 16 1PY -0.11790 -0.05534 0.00094 -0.01403 0.01199 17 1PZ -0.00001 0.00000 0.00001 0.00001 0.00000 18 6 C 1S 0.33427 0.36962 -0.17346 0.28918 0.28445 19 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 20 1PY -0.04673 -0.06062 -0.11962 0.18980 -0.12394 21 1PZ -0.00001 -0.00001 -0.00001 0.00002 -0.00001 22 7 C 1S 0.33427 0.36962 0.17346 -0.28918 0.28445 23 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 24 1PY 0.04673 0.06062 -0.11962 0.18980 0.12394 25 1PZ 0.00001 0.00001 -0.00001 0.00002 0.00001 26 8 H 1S 0.10972 0.03187 -0.17483 0.11643 -0.08730 27 9 H 1S 0.09871 0.14314 -0.06984 0.14222 0.19345 28 10 H 1S 0.09871 0.14314 0.06984 -0.14222 0.19345 29 11 C 1S 0.18954 -0.33457 0.30695 0.34885 0.29554 30 1PX 0.08809 -0.06596 0.11074 0.03694 -0.10976 31 1PY 0.06204 -0.08584 0.00853 0.00931 -0.00962 32 1PZ -0.00001 0.00001 -0.00001 0.00000 0.00001 33 12 H 1S 0.06831 -0.14965 0.09081 0.13843 0.19991 34 13 H 1S 0.06310 -0.11399 0.13960 0.15523 0.14322 35 14 C 1S 0.18954 -0.33457 -0.30695 -0.34885 0.29554 36 1PX 0.08809 -0.06596 -0.11074 -0.03694 -0.10976 37 1PY -0.06204 0.08584 0.00853 0.00931 0.00962 38 1PZ 0.00001 -0.00001 -0.00001 0.00000 -0.00001 39 15 H 1S 0.06831 -0.14965 -0.09081 -0.13843 0.19991 40 16 H 1S 0.06310 -0.11399 -0.13960 -0.15523 0.14322 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S 0.22572 -0.19670 0.09983 -0.02533 0.21254 2 1PX -0.03481 -0.16371 -0.13656 -0.17009 -0.14839 3 1PY 0.30888 0.11170 -0.08515 0.25906 -0.08051 4 1PZ 0.00000 0.00003 0.00000 0.00000 0.00005 5 2 C 1S 0.22572 0.19670 0.09983 -0.02533 -0.21254 6 1PX -0.03481 0.16371 -0.13656 -0.17009 0.14839 7 1PY -0.30888 0.11170 0.08515 -0.25906 -0.08051 8 1PZ 0.00000 0.00003 0.00000 0.00000 0.00005 9 3 H 1S -0.25024 -0.07867 0.18662 0.09023 -0.24463 10 4 C 1S -0.27467 -0.14275 0.00849 0.07179 -0.17402 11 1PX -0.03763 0.28508 -0.06670 0.28397 0.02425 12 1PY 0.20850 0.01813 -0.28320 -0.09945 0.21997 13 1PZ 0.00002 -0.00001 -0.00002 -0.00003 0.00004 14 5 C 1S -0.27467 0.14275 0.00849 0.07179 0.17402 15 1PX -0.03763 -0.28508 -0.06670 0.28397 -0.02425 16 1PY -0.20850 0.01813 0.28320 0.09945 0.21997 17 1PZ -0.00002 -0.00001 0.00002 0.00003 0.00004 18 6 C 1S 0.09115 -0.23902 0.02955 -0.02954 -0.18601 19 1PX 0.10723 -0.08586 0.35388 -0.11228 -0.14405 20 1PY -0.20439 -0.14436 0.13954 0.30650 -0.08102 21 1PZ -0.00002 -0.00002 0.00002 0.00003 0.00000 22 7 C 1S 0.09115 0.23902 0.02955 -0.02954 0.18601 23 1PX 0.10723 0.08586 0.35388 -0.11228 0.14405 24 1PY 0.20439 -0.14436 -0.13954 -0.30650 -0.08102 25 1PZ 0.00002 -0.00002 -0.00002 -0.00003 0.00000 26 8 H 1S -0.25024 0.07867 0.18662 0.09023 0.24463 27 9 H 1S 0.04313 -0.19637 0.26435 0.01027 -0.20805 28 10 H 1S 0.04313 0.19637 0.26435 0.01027 0.20805 29 11 C 1S -0.17156 0.25638 -0.08905 -0.03321 -0.03289 30 1PX 0.05835 -0.21607 0.26025 -0.18565 0.26360 31 1PY 0.17951 -0.06772 0.09437 0.29042 0.24922 32 1PZ -0.00001 0.00003 -0.00004 0.00001 -0.00002 33 12 H 1S -0.07728 0.21246 -0.18370 0.17961 -0.11030 34 13 H 1S -0.18709 0.16679 -0.10403 -0.19948 -0.19282 35 14 C 1S -0.17156 -0.25638 -0.08905 -0.03321 0.03289 36 1PX 0.05835 0.21607 0.26025 -0.18565 -0.26360 37 1PY -0.17951 -0.06772 -0.09437 -0.29042 0.24922 38 1PZ 0.00001 0.00003 0.00004 -0.00001 -0.00002 39 15 H 1S -0.07728 -0.21246 -0.18370 0.17961 0.11030 40 16 H 1S -0.18709 -0.16679 -0.10403 -0.19948 0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48949 -0.48381 1 1 C 1S 0.04423 -0.05556 0.00972 -0.00003 0.06539 2 1PX 0.17413 -0.31507 -0.15116 0.00004 -0.01675 3 1PY 0.01938 -0.23684 0.04274 -0.00001 0.17650 4 1PZ 0.00001 0.00003 0.00015 0.41189 0.00001 5 2 C 1S -0.04423 -0.05556 -0.00972 0.00003 0.06539 6 1PX -0.17413 -0.31507 0.15116 -0.00005 -0.01675 7 1PY 0.01938 0.23684 0.04274 -0.00001 -0.17650 8 1PZ 0.00001 -0.00003 0.00015 0.41189 -0.00001 9 3 H 1S -0.29603 -0.06036 0.10466 0.00001 -0.16438 10 4 C 1S 0.06600 -0.02591 0.07048 -0.00002 -0.07025 11 1PX 0.03295 0.20804 0.10470 0.00002 0.19899 12 1PY 0.45477 0.05473 -0.10558 -0.00005 0.16508 13 1PZ 0.00007 0.00001 0.00008 0.36468 0.00001 14 5 C 1S -0.06600 -0.02591 -0.07048 0.00002 -0.07025 15 1PX -0.03295 0.20804 -0.10470 -0.00002 0.19899 16 1PY 0.45477 -0.05473 -0.10558 -0.00005 -0.16508 17 1PZ 0.00007 -0.00001 0.00008 0.36468 -0.00001 18 6 C 1S -0.02979 0.05117 0.06318 0.00000 -0.01586 19 1PX 0.30936 -0.28029 0.13711 -0.00002 -0.01293 20 1PY 0.02599 -0.07375 0.01608 -0.00004 0.39486 21 1PZ 0.00004 -0.00002 0.00010 0.35648 0.00004 22 7 C 1S 0.02979 0.05117 -0.06318 0.00000 -0.01585 23 1PX -0.30936 -0.28029 -0.13711 0.00002 -0.01293 24 1PY 0.02599 0.07375 0.01608 -0.00004 -0.39486 25 1PZ 0.00004 0.00002 0.00010 0.35648 -0.00004 26 8 H 1S 0.29603 -0.06036 -0.10466 -0.00001 -0.16438 27 9 H 1S 0.19271 -0.18435 0.13435 -0.00001 0.12226 28 10 H 1S -0.19271 -0.18435 -0.13435 0.00001 0.12226 29 11 C 1S 0.02313 0.02342 0.03966 -0.00002 0.02881 30 1PX -0.14705 0.33693 -0.17545 0.00012 0.13739 31 1PY -0.02952 0.12026 0.45639 -0.00015 -0.29349 32 1PZ 0.00004 -0.00004 0.00011 0.26511 0.00000 33 12 H 1S 0.09668 -0.18694 0.24681 -0.00011 -0.18449 34 13 H 1S 0.02597 -0.08293 -0.30747 0.00010 0.23307 35 14 C 1S -0.02313 0.02342 -0.03966 0.00002 0.02882 36 1PX 0.14705 0.33693 0.17545 -0.00012 0.13739 37 1PY -0.02952 -0.12026 0.45639 -0.00015 0.29349 38 1PZ 0.00004 0.00004 0.00011 0.26511 0.00000 39 15 H 1S -0.09668 -0.18694 -0.24681 0.00011 -0.18449 40 16 H 1S -0.02597 -0.08293 0.30747 -0.00010 0.23307 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39636 -0.39492 -0.31570 1 1 C 1S -0.06393 0.02316 0.00000 0.00001 0.00000 2 1PX -0.29204 -0.12196 -0.00005 0.00001 0.00002 3 1PY 0.01289 0.37177 0.00000 0.00007 -0.00001 4 1PZ -0.00001 -0.00006 -0.36023 0.34969 0.23240 5 2 C 1S 0.06393 0.02316 0.00000 0.00001 0.00000 6 1PX 0.29204 -0.12196 0.00005 0.00002 0.00002 7 1PY 0.01289 -0.37177 0.00000 -0.00007 0.00001 8 1PZ -0.00001 0.00006 -0.36022 -0.34969 -0.23240 9 3 H 1S 0.02508 0.24152 0.00000 0.00005 0.00001 10 4 C 1S -0.02342 -0.02986 -0.00001 -0.00001 0.00000 11 1PX 0.34208 0.11534 0.00003 0.00004 -0.00001 12 1PY -0.04999 -0.29127 -0.00003 -0.00010 0.00003 13 1PZ -0.00007 -0.00011 0.22556 0.43020 -0.36637 14 5 C 1S 0.02342 -0.02986 0.00001 -0.00001 0.00000 15 1PX -0.34208 0.11534 -0.00003 0.00004 -0.00001 16 1PY -0.04999 0.29127 -0.00003 0.00010 -0.00003 17 1PZ -0.00007 0.00011 0.22556 -0.43020 0.36637 18 6 C 1S 0.02577 0.01979 0.00000 0.00000 0.00000 19 1PX 0.29237 -0.06094 0.00000 0.00000 0.00000 20 1PY -0.00807 -0.28095 -0.00005 -0.00002 -0.00004 21 1PZ -0.00005 0.00001 0.44475 -0.26139 0.32264 22 7 C 1S -0.02577 0.01979 0.00000 0.00000 0.00000 23 1PX -0.29237 -0.06094 0.00000 0.00000 0.00000 24 1PY -0.00807 0.28095 -0.00005 0.00002 0.00004 25 1PZ -0.00005 -0.00001 0.44475 0.26139 -0.32264 26 8 H 1S -0.02508 0.24152 0.00000 0.00005 0.00001 27 9 H 1S 0.23253 -0.14931 0.00001 -0.00002 0.00000 28 10 H 1S -0.23253 -0.14931 -0.00001 -0.00002 0.00000 29 11 C 1S 0.03691 -0.02482 0.00001 0.00000 0.00001 30 1PX 0.30504 0.02256 -0.00004 0.00004 0.00006 31 1PY -0.06930 -0.20296 0.00001 -0.00002 0.00001 32 1PZ -0.00007 -0.00006 -0.34865 0.35259 0.45571 33 12 H 1S -0.21117 -0.11551 0.00001 -0.00001 0.00000 34 13 H 1S 0.07535 0.16740 -0.00001 0.00002 0.00000 35 14 C 1S -0.03691 -0.02482 -0.00001 0.00000 0.00001 36 1PX -0.30504 0.02256 0.00004 0.00004 0.00006 37 1PY -0.06930 0.20296 0.00001 0.00002 -0.00001 38 1PZ -0.00007 0.00006 -0.34865 -0.35259 -0.45571 39 15 H 1S 0.21117 -0.11551 -0.00001 -0.00001 0.00000 40 16 H 1S -0.07535 0.16740 0.00001 0.00002 0.00000 21 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H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12372 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11880 32 1PZ 0.00000 1.04766 33 12 H 1S 0.00000 0.00000 0.84179 34 13 H 1S 0.00000 0.00000 0.00000 0.84360 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12372 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07582 37 1PY 0.00000 1.11880 38 1PZ 0.00000 0.00000 1.04766 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94794 3 1PY 0.94900 4 1PZ 0.95141 5 2 C 1S 1.08953 6 1PX 0.94794 7 1PY 0.94900 8 1PZ 0.95141 9 3 H 1S 0.84926 10 4 C 1S 1.11381 11 1PX 0.97901 12 1PY 1.07028 13 1PZ 1.00633 14 5 C 1S 1.11381 15 1PX 0.97901 16 1PY 1.07028 17 1PZ 1.00633 18 6 C 1S 1.10713 19 1PX 1.04554 20 1PY 0.99087 21 1PZ 0.99460 22 7 C 1S 1.10713 23 1PX 1.04554 24 1PY 0.99087 25 1PZ 0.99460 26 8 H 1S 0.84926 27 9 H 1S 0.85387 28 10 H 1S 0.85387 29 11 C 1S 1.12372 30 1PX 1.07582 31 1PY 1.11880 32 1PZ 1.04766 33 12 H 1S 0.84179 34 13 H 1S 0.84360 35 14 C 1S 1.12372 36 1PX 1.07582 37 1PY 1.11880 38 1PZ 1.04766 39 15 H 1S 0.84179 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937888 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169426 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169426 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.138146 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366012 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841794 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 C 0.000000 4.366012 0.000000 0.000000 15 H 0.000000 0.000000 0.841794 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C 0.062112 2 C 0.062112 3 H 0.150736 4 C -0.169426 5 C -0.169426 6 C -0.138146 7 C -0.138146 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366012 12 H 0.158206 13 H 0.156403 14 C -0.366012 15 H 0.158206 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062112 2 C 0.062112 4 C -0.018690 5 C -0.018690 6 C 0.007981 7 C 0.007981 11 C -0.051404 14 C -0.051404 APT charges: 1 1 C 0.072244 2 C 0.072244 3 H 0.172883 4 C -0.193723 5 C -0.193723 6 C -0.153134 7 C -0.153134 8 H 0.172883 9 H 0.178364 10 H 0.178364 11 C -0.463331 12 H 0.165543 13 H 0.221131 14 C -0.463331 15 H 0.165543 16 H 0.221131 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072244 2 C 0.072244 4 C -0.020841 5 C -0.020841 6 C 0.025230 7 C 0.025230 11 C -0.076656 14 C -0.076656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671937403D+02 E-N=-3.231313776276D+02 KE=-2.480824567729D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081329 2 O -1.009421 -1.000131 3 O -0.986898 -0.982689 4 O -0.899554 -0.888583 5 O -0.832936 -0.832212 6 O -0.764127 -0.752324 7 O -0.716567 -0.712473 8 O -0.625625 -0.604289 9 O -0.602199 -0.556587 10 O -0.589331 -0.589827 11 O -0.524622 -0.505931 12 O -0.520457 -0.476455 13 O -0.503335 -0.506242 14 O -0.489487 -0.472686 15 O -0.483807 -0.468015 16 O -0.445084 -0.422618 17 O -0.423341 -0.419222 18 O -0.396355 -0.399901 19 O -0.394916 -0.395012 20 O -0.315703 -0.337596 21 V -0.025021 -0.291015 22 V 0.042000 -0.252205 23 V 0.042293 -0.247878 24 V 0.098302 -0.215645 25 V 0.143746 -0.196677 26 V 0.146435 -0.192308 27 V 0.157606 -0.207697 28 V 0.171052 -0.177255 29 V 0.192485 -0.180380 30 V 0.200486 -0.188860 31 V 0.201358 -0.206630 32 V 0.214878 -0.188859 33 V 0.217909 -0.200719 34 V 0.220573 -0.217471 35 V 0.222266 -0.214183 36 V 0.225200 -0.215839 37 V 0.227154 -0.182114 38 V 0.230282 -0.198174 39 V 0.231217 -0.221335 40 V 0.242845 -0.220054 Total kinetic energy from orbitals=-2.480824567729D+01 Exact polarizability: 107.318 0.000 101.899 0.000 -0.003 13.023 Approx polarizability: 84.768 0.000 65.480 0.000 -0.001 8.422 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 --- -1.1732 -0.1969 -0.0031 0.3354 1.7451 2.0683 Low frequencies --- 5.6067 194.4110 337.1325 Diagonal vibrational polarizability: 2.6905584 2.6604157 10.8008535 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 -- 5.5965 194.4110 337.1325 Red. masses -- 3.1293 3.1732 2.5155 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 8 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 9 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 11 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 13 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 14 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2862 410.9441 419.8384 Red. masses -- 2.0942 2.2753 2.9205 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3249 2.1010 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 4 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 13 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5203 553.9529 576.4516 Red. masses -- 4.7294 6.8551 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4047 0.8629 12.3135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 2 6 0.19 -0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 3 1 -0.08 0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 4 6 -0.18 0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 5 6 0.18 0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 6 6 0.17 0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 7 6 -0.17 0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 8 1 0.08 0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 9 1 0.24 -0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 10 1 -0.24 -0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 6 -0.11 -0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 12 1 -0.20 -0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 13 1 0.13 -0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 14 6 0.11 -0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 15 1 0.20 -0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 16 1 -0.13 -0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9812 707.7338 805.4807 Red. masses -- 1.1188 2.6659 1.2631 Frc consts -- 0.2334 0.7867 0.4828 IR Inten -- 0.0000 0.0000 73.0278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 4 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 5 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 8 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6015 836.6577 895.7768 Red. masses -- 5.9973 3.4511 1.5249 Frc consts -- 2.3620 1.4233 0.7209 IR Inten -- 1.9300 0.7519 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 2 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 3 1 0.09 -0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 4 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 5 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 8 1 -0.09 -0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 9 1 0.34 0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 10 1 -0.34 0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 11 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 12 1 0.22 0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 13 1 0.02 0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 14 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 15 1 -0.22 0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.02 0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4813 954.1786 958.9093 Red. masses -- 1.5681 1.5648 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9320 2.6770 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 2 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 3 1 0.05 -0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 4 6 0.05 -0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 5 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 6 0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 8 1 0.05 0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 9 1 0.08 -0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 10 1 0.08 0.05 0.00 -0.08 -0.17 0.00 0.00 0.00 -0.42 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.27 -0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 13 1 0.43 0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 14 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 -0.27 0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 16 1 0.43 -0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7621 1029.2077 1036.7960 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0000 187.9488 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 3 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 4 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1328 1163.6146 1194.5538 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3484 16.1386 3.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 2 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 3 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 4 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 6 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 13 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 14 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 15 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 16 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0636 1314.9752 1330.1106 Red. masses -- 1.3564 1.2502 1.1721 Frc consts -- 1.2850 1.2737 1.2217 IR Inten -- 0.0114 7.3996 33.1753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 2 6 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 3 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 4 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 5 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 6 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 7 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 8 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 9 1 0.00 -0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 10 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 13 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 14 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 0.14 -0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6422 1378.1277 1414.9119 Red. masses -- 1.5153 1.7720 6.0121 Frc consts -- 1.6383 1.9829 7.0915 IR Inten -- 2.0691 4.0727 23.3415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 2 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 3 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 4 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 5 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 8 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 9 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 11 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 12 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 13 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 14 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 15 1 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7687 1748.5880 1748.6714 Red. masses -- 10.1086 9.7327 9.4670 Frc consts -- 17.5332 17.5330 17.0561 IR Inten -- 0.3036 1.3478 0.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 0.00 0.36 0.30 0.00 0.32 0.18 0.00 2 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 3 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 4 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 5 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 7 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 8 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 9 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 11 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 12 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 13 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 14 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 15 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 16 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 34 35 36 A A A Frequencies -- 1766.0237 2726.9586 2727.0327 Red. masses -- 9.7946 1.0956 1.0941 Frc consts -- 17.9982 4.8004 4.7941 IR Inten -- 0.0365 42.8960 37.6063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 4 6 0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 9 1 0.03 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 10 1 -0.03 0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 11 6 0.19 0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 12 1 0.10 -0.04 0.00 -0.50 0.18 0.00 0.49 -0.18 0.00 13 1 -0.02 0.12 0.00 0.04 0.46 0.00 -0.04 -0.47 0.00 14 6 -0.19 0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 15 1 -0.10 -0.04 0.00 -0.49 -0.17 0.00 -0.49 -0.18 0.00 16 1 0.02 0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2744.9855 2748.6014 2755.6151 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4611 39.1717 98.3703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.54 0.00 0.01 0.60 0.00 0.01 0.44 0.00 4 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 7 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 8 1 -0.01 0.54 0.00 0.01 -0.60 0.00 -0.01 0.44 0.00 9 1 -0.40 -0.20 0.00 0.32 0.16 0.00 0.49 0.25 0.00 10 1 0.40 -0.20 0.00 0.32 -0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 13 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4328 2781.9107 2788.6729 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.3906 238.8242 115.2977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 4 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 12 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 13 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 14 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82278 766.087921326.91069 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21802 2.35579 1.36011 Zero-point vibrational energy 325779.6 (Joules/Mol) 77.86319 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.05 279.71 485.06 555.78 591.26 (Kelvin) 604.05 681.29 797.01 829.38 856.04 1018.27 1158.91 1176.34 1203.76 1288.82 1368.97 1372.85 1379.65 1415.41 1480.80 1491.72 1581.41 1674.18 1718.69 1824.46 1891.95 1913.73 1949.03 1982.82 2035.74 2468.61 2515.82 2515.94 2540.91 3923.48 3923.59 3949.42 3954.62 3964.71 3977.40 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090722 Sum of electronic and zero-point Energies= 0.211373 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178013 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 87.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.544 Vibration 1 0.593 1.987 9.164 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.186546D-41 -41.729215 -96.085068 Total V=0 0.221224D+16 15.344831 35.332780 Vib (Bot) 0.165413D-54 -54.781432 -126.138908 Vib (Bot) 1 0.370266D+02 1.568513 3.611635 Vib (Bot) 2 0.102780D+01 0.011909 0.027422 Vib (Bot) 3 0.551773D+00 -0.258240 -0.594619 Vib (Bot) 4 0.465994D+00 -0.331620 -0.763584 Vib (Bot) 5 0.430222D+00 -0.366307 -0.843454 Vib (Bot) 6 0.418283D+00 -0.378530 -0.871598 Vib (Bot) 7 0.355155D+00 -0.449582 -1.035200 Vib (Bot) 8 0.282220D+00 -0.549412 -1.265069 Vib (Bot) 9 0.265284D+00 -0.576289 -1.326955 Vib (Bot) 10 0.252260D+00 -0.598151 -1.377295 Vib (V=0) 0.196162D+03 2.292615 5.278940 Vib (V=0) 1 0.375299D+02 1.574378 3.625139 Vib (V=0) 2 0.164297D+01 0.215629 0.496505 Vib (V=0) 3 0.124462D+01 0.095035 0.218827 Vib (V=0) 4 0.118348D+01 0.073162 0.168462 Vib (V=0) 5 0.115961D+01 0.064314 0.148087 Vib (V=0) 6 0.115189D+01 0.061411 0.141404 Vib (V=0) 7 0.111330D+01 0.046612 0.107327 Vib (V=0) 8 0.107415D+01 0.031065 0.071530 Vib (V=0) 9 0.106602D+01 0.027764 0.063930 Vib (V=0) 10 0.106003D+01 0.025319 0.058299 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270283D+06 5.431819 12.507226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005236 0.000001655 -0.000003767 2 6 -0.000002914 -0.000005845 -0.000001173 3 1 0.000000095 -0.000000741 0.000000176 4 6 0.000003614 0.000003364 0.000001994 5 6 0.000004383 0.000000780 0.000002915 6 6 -0.000001131 -0.000001315 -0.000000585 7 6 -0.000001497 -0.000000041 -0.000001040 8 1 -0.000000311 0.000000629 -0.000000310 9 1 -0.000000448 0.000000192 -0.000000354 10 1 -0.000000240 -0.000000554 -0.000000071 11 6 0.000002317 -0.000004246 0.000002077 12 1 0.000000765 0.000000424 0.000000525 13 1 0.000000208 0.000000043 0.000000166 14 6 -0.000000633 0.000005058 -0.000001119 15 1 0.000000837 0.000000413 0.000000467 16 1 0.000000191 0.000000182 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005845 RMS 0.000002096 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004805 RMS 0.000001424 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. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16555 Eigenvalues --- 0.18516 0.26236 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28087 0.37884 Eigenvalues --- 0.38724 0.39902 0.42610 0.66344 0.71791 Eigenvalues --- 0.75017 0.76603 Angle between quadratic step and forces= 85.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012169 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81089 0.00000 0.00000 -0.00001 -0.00001 2.81089 R2 2.78436 0.00000 0.00000 -0.00001 -0.00001 2.78435 R3 2.53901 0.00000 0.00000 0.00001 0.00001 2.53902 R4 2.78436 0.00000 0.00000 -0.00001 -0.00001 2.78435 R5 2.53901 0.00000 0.00000 0.00001 0.00001 2.53902 R6 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R7 2.54498 0.00000 0.00000 0.00000 0.00000 2.54499 R8 2.54498 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A2 2.14229 0.00000 0.00000 0.00002 0.00002 2.14230 A3 2.09614 0.00000 0.00000 -0.00002 -0.00002 2.09612 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.14229 0.00000 0.00000 0.00002 0.00002 2.14230 A6 2.09614 0.00000 0.00000 -0.00002 -0.00002 2.09612 A7 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A8 2.13219 0.00000 0.00000 0.00001 0.00001 2.13219 A9 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12050 A10 2.13219 0.00000 0.00000 0.00001 0.00001 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12050 A13 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 A16 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 -0.00020 0.00000 0.00000 0.00017 0.00017 -0.00003 D2 3.14138 0.00000 0.00000 0.00018 0.00018 3.14156 D3 3.14138 0.00000 0.00000 0.00018 0.00018 3.14156 D4 -0.00023 0.00000 0.00000 0.00019 0.00019 -0.00004 D5 -3.14146 0.00000 0.00000 -0.00011 -0.00011 -3.14157 D6 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00002 D7 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00003 D8 -3.14144 0.00000 0.00000 -0.00013 -0.00013 -3.14157 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 0.00014 0.00000 0.00000 -0.00012 -0.00012 0.00002 D14 -3.14146 0.00000 0.00000 -0.00011 -0.00011 -3.14157 D15 -3.14143 0.00000 0.00000 -0.00013 -0.00013 -3.14157 D16 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D30 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D31 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D32 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-2.322684D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.09 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3467 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R9 R(5,8) 1.09 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4582 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.1564 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.7439 -DE/DX = 0.0 ! ! A3 A(4,1,11) 120.0997 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.1564 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.7439 -DE/DX = 0.0 ! ! A6 A(5,2,14) 120.0997 -DE/DX = 0.0 ! ! A7 A(1,4,3) 116.3389 -DE/DX = 0.0 ! ! A8 A(1,4,7) 122.1652 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.4959 -DE/DX = 0.0 ! ! A10 A(2,5,6) 122.1652 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.3389 -DE/DX = 0.0 ! ! A12 A(6,5,8) 121.4959 -DE/DX = 0.0 ! ! A13 A(5,6,7) 120.6784 -DE/DX = 0.0 ! ! A14 A(5,6,9) 122.0067 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.3149 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.6784 -DE/DX = 0.0 ! ! A17 A(4,7,10) 122.0067 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.3149 -DE/DX = 0.0 ! ! A19 A(1,11,12) 123.6824 -DE/DX = 0.0 ! ! A20 A(1,11,13) 123.3819 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9357 -DE/DX = 0.0 ! ! A22 A(2,14,15) 123.6824 -DE/DX = 0.0 ! ! A23 A(2,14,16) 123.3819 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9357 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0114 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.9876 -DE/DX = 0.0 ! ! D3 D(11,1,2,5) 179.9876 -DE/DX = 0.0 ! ! D4 D(11,1,2,14) -0.0134 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -179.9926 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 0.0081 -DE/DX = 0.0 ! ! D7 D(11,1,4,3) 0.0083 -DE/DX = 0.0 ! ! D8 D(11,1,4,7) -179.991 -DE/DX = 0.0 ! ! D9 D(2,1,11,12) -0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,11,13) 179.9999 -DE/DX = 0.0 ! ! D11 D(4,1,11,12) 179.9985 -DE/DX = 0.0 ! ! D12 D(4,1,11,13) -0.0011 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 0.0081 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -179.9926 -DE/DX = 0.0 ! ! D15 D(14,2,5,6) -179.9909 -DE/DX = 0.0 ! ! D16 D(14,2,5,8) 0.0083 -DE/DX = 0.0 ! ! D17 D(1,2,14,15) -0.0004 -DE/DX = 0.0 ! ! D18 D(1,2,14,16) 179.9999 -DE/DX = 0.0 ! ! D19 D(5,2,14,15) 179.9985 -DE/DX = 0.0 ! ! D20 D(5,2,14,16) -0.0011 -DE/DX = 0.0 ! ! D21 D(1,4,7,6) -0.0006 -DE/DX = 0.0 ! ! D22 D(1,4,7,10) 179.9993 -DE/DX = 0.0 ! ! D23 D(3,4,7,6) -179.9998 -DE/DX = 0.0 ! ! D24 D(3,4,7,10) 0.0001 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -0.0006 -DE/DX = 0.0 ! ! D26 D(2,5,6,9) 179.9993 -DE/DX = 0.0 ! ! D27 D(8,5,6,7) -179.9998 -DE/DX = 0.0 ! ! D28 D(8,5,6,9) 0.0001 -DE/DX = 0.0 ! ! D29 D(5,6,7,4) -0.0034 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) 179.9967 -DE/DX = 0.0 ! ! D31 D(9,6,7,4) 179.9967 -DE/DX = 0.0 ! ! D32 D(9,6,7,10) -0.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C8H8|VL915|21-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.6575481004,-0.2215279539,0.9449951132|C,-1.064 591241,1.1270661046,0.4673439451|H,-1.1856264457,-2.3434730417,0.89231 17372|C,-1.4959402467,-1.3616142746,0.5347882819|C,-2.2708942194,1.206 3793859,-0.3749804383|C,-2.9861276474,0.1148031679,-0.7075949595|C,-2. 5871913383,-1.2072288225,-0.2392053165|H,-2.5569522966,2.2008216992,-0 .7176458285|H,-3.8771104871,0.1763942704,-1.3301675907|H,-3.2048519926 ,-2.0514929848,-0.5407909137|C,0.4226638501,-0.4232283404,1.718097619| H,1.0764356815,0.3687918343,2.0521481771|H,0.7274233556,-1.3970243545, 2.0704650077|C,-0.3822649008,2.243159029,0.7739313351|H,0.5077493741,2 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