Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4648. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Product s Minimised PM6 Broken.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10478 1.81093 0. H -1.09577 1.82385 1.11077 H -0.04487 1.84393 -0.31406 C -1.86306 2.8466 -0.41877 H -1.14779 3.60337 -0.72111 C -3.1878 3.01851 -0.48819 H -3.78292 3.86011 -0.82474 C -3.74685 1.72781 0.0339 H -3.70002 1.74327 1.14369 H -4.81712 1.62428 -0.22484 C -1.74943 0.50244 -0.49393 H -1.37783 -0.33644 0.12322 H -1.39479 0.30253 -1.52402 C -3.29019 0.50287 -0.49374 H -3.64518 0.30281 -1.52368 H -3.66211 -0.33559 0.12378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 estimate D2E/DX2 ! ! R2 R(1,3) 1.106 estimate D2E/DX2 ! ! R3 R(1,4) 1.3502 estimate D2E/DX2 ! ! R4 R(1,11) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.0843 estimate D2E/DX2 ! ! R6 R(4,6) 1.3377 estimate D2E/DX2 ! ! R7 R(6,7) 1.0843 estimate D2E/DX2 ! ! R8 R(6,8) 1.5003 estimate D2E/DX2 ! ! R9 R(8,9) 1.1109 estimate D2E/DX2 ! ! R10 R(8,10) 1.106 estimate D2E/DX2 ! ! R11 R(8,14) 1.4098 estimate D2E/DX2 ! ! R12 R(11,12) 1.1057 estimate D2E/DX2 ! ! R13 R(11,13) 1.1076 estimate D2E/DX2 ! ! R14 R(11,14) 1.5408 estimate D2E/DX2 ! ! R15 R(14,15) 1.1076 estimate D2E/DX2 ! ! R16 R(14,16) 1.1057 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0111 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.8043 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5097 estimate D2E/DX2 ! ! A4 A(3,1,4) 115.2945 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.5991 estimate D2E/DX2 ! ! A6 A(4,1,11) 108.4924 estimate D2E/DX2 ! ! A7 A(1,4,5) 104.5591 estimate D2E/DX2 ! ! A8 A(1,4,6) 132.1344 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.3062 estimate D2E/DX2 ! ! A10 A(4,6,7) 131.2544 estimate D2E/DX2 ! ! A11 A(4,6,8) 103.91 estimate D2E/DX2 ! ! A12 A(7,6,8) 124.8351 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.6605 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.0822 estimate D2E/DX2 ! ! A15 A(6,8,14) 119.7718 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0107 estimate D2E/DX2 ! ! A17 A(9,8,14) 111.8605 estimate D2E/DX2 ! ! A18 A(10,8,14) 98.3128 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.9605 estimate D2E/DX2 ! ! A20 A(1,11,13) 108.5178 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.7281 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9344 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.6462 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.6838 estimate D2E/DX2 ! ! A25 A(8,14,11) 108.9183 estimate D2E/DX2 ! ! A26 A(8,14,15) 113.6504 estimate D2E/DX2 ! ! A27 A(8,14,16) 109.9312 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.6832 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.6461 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9342 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 101.8021 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -78.0082 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -16.3743 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 163.8154 estimate D2E/DX2 ! ! D5 D(11,1,4,5) -139.6906 estimate D2E/DX2 ! ! D6 D(11,1,4,6) 40.4991 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -42.1902 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -157.101 estimate D2E/DX2 ! ! D9 D(2,1,11,14) 81.1501 estimate D2E/DX2 ! ! D10 D(3,1,11,12) 73.7084 estimate D2E/DX2 ! ! D11 D(3,1,11,13) -41.2025 estimate D2E/DX2 ! ! D12 D(3,1,11,14) -162.9513 estimate D2E/DX2 ! ! D13 D(4,1,11,12) -159.6128 estimate D2E/DX2 ! ! D14 D(4,1,11,13) 85.4763 estimate D2E/DX2 ! ! D15 D(4,1,11,14) -36.2726 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 179.7557 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0032 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -0.0246 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -179.7771 estimate D2E/DX2 ! ! D20 D(4,6,8,9) 79.4284 estimate D2E/DX2 ! ! D21 D(4,6,8,10) -164.3275 estimate D2E/DX2 ! ! D22 D(4,6,8,14) -50.8092 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -100.3449 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 15.8992 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 129.4175 estimate D2E/DX2 ! ! D26 D(6,8,14,11) 49.4884 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -71.8285 estimate D2E/DX2 ! ! D28 D(6,8,14,16) 169.6427 estimate D2E/DX2 ! ! D29 D(9,8,14,11) -79.3171 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 159.366 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 40.8372 estimate D2E/DX2 ! ! D32 D(10,8,14,11) 169.6465 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 48.3296 estimate D2E/DX2 ! ! D34 D(10,8,14,16) -70.1992 estimate D2E/DX2 ! ! D35 D(1,11,14,8) -2.6233 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 121.6782 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -122.9535 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 120.3493 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.3492 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 0.0191 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -124.2817 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 0.0197 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.388 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104784 1.810934 0.000000 2 1 0 -1.095774 1.823849 1.110766 3 1 0 -0.044868 1.843930 -0.314062 4 6 0 -1.863055 2.846597 -0.418767 5 1 0 -1.147793 3.603374 -0.721115 6 6 0 -3.187801 3.018508 -0.488190 7 1 0 -3.782916 3.860112 -0.824742 8 6 0 -3.746847 1.727807 0.033901 9 1 0 -3.700020 1.743266 1.143685 10 1 0 -4.817120 1.624279 -0.224841 11 6 0 -1.749427 0.502438 -0.493927 12 1 0 -1.377826 -0.336440 0.123220 13 1 0 -1.394788 0.302533 -1.524017 14 6 0 -3.290187 0.502873 -0.493741 15 1 0 -3.645176 0.302813 -1.523679 16 1 0 -3.662111 -0.335590 0.123776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105959 1.770577 0.000000 4 C 1.350163 1.993541 2.078968 0.000000 5 H 1.932537 2.554448 2.116077 1.084309 0.000000 6 C 2.456730 2.891444 3.359759 1.337656 2.134936 7 H 3.471559 3.887582 4.277708 2.208595 2.649627 8 C 2.643588 2.863049 3.720109 2.237246 3.292853 9 H 2.836872 2.605701 3.936407 2.651987 3.667607 10 H 3.723819 3.958799 4.778137 3.202837 4.198459 11 C 1.540029 2.179089 2.176574 2.348114 3.166920 12 H 2.168167 2.391997 2.592683 3.265107 4.035834 13 H 2.163794 3.057105 2.379534 2.813025 3.406055 14 C 2.594377 3.022395 3.516079 2.745062 3.775534 15 H 3.324097 3.969043 4.098833 3.296607 4.216009 16 H 3.341079 3.496200 4.245757 3.695574 4.748797 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500340 2.298977 0.000000 9 H 2.133454 2.891818 1.110880 0.000000 10 H 2.160534 2.535430 1.105961 1.770574 0.000000 11 C 2.898200 3.939352 2.402045 2.833062 3.277450 12 H 3.860765 4.928908 3.143462 3.280109 3.974206 13 H 3.415312 4.341487 3.160806 3.808733 3.891944 14 C 2.517724 3.409310 1.409754 2.094685 1.913474 15 H 2.942181 3.627928 2.113528 3.031954 2.192421 16 H 3.442302 4.303277 2.067091 2.315879 2.301449 11 12 13 14 15 11 C 0.000000 12 H 1.105746 0.000000 13 H 1.107617 1.766908 0.000000 14 C 1.540760 2.177662 2.166597 0.000000 15 H 2.166588 2.874334 2.250388 1.107616 0.000000 16 H 2.177661 2.284285 2.874574 1.105746 1.766905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.284354 -0.534964 0.281601 2 1 0 1.318043 -0.518963 1.391852 3 1 0 2.225470 -1.015181 -0.045258 4 6 0 1.105873 0.733760 -0.144337 5 1 0 2.090347 1.054095 -0.466706 6 6 0 0.023309 1.517449 -0.200988 7 1 0 -0.103153 2.538400 -0.543612 8 6 0 -1.075216 0.655262 0.347554 9 1 0 -1.007114 0.655413 1.456344 10 1 0 -2.069241 1.073858 0.102933 11 6 0 0.084216 -1.380063 -0.184411 12 1 0 0.020627 -2.289511 0.441317 13 1 0 0.281981 -1.733481 -1.215333 14 6 0 -1.268778 -0.643163 -0.166288 15 1 0 -1.694329 -0.657498 -1.188792 16 1 0 -1.985178 -1.196822 0.468462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9501963 4.8644400 2.7716612 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.427076515230 -1.010935362583 0.532148341518 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.490740766122 -0.980697121780 2.630219319418 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.205529354769 -1.918414063590 -0.085524859049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.089798044404 1.386606150654 -0.272756613648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.950183988519 1.991951747542 -0.881946306691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 0.044046851931 2.867562770199 -0.379811335214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.194931818645 4.796881688318 -1.027277900368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.031864045884 1.238265905175 0.656782333955 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -1.903170246878 1.238551518423 2.752092048926 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.910299734740 2.029298231361 0.194515630736 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 23 - 26 0.159144683514 -2.607941591019 -0.348485552774 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 27 - 27 0.038979618542 -4.326549376797 0.833967772581 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 28 - 28 0.532867611728 -3.275804380905 -2.296646433896 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 29 - 32 -2.397642084861 -1.215401454912 -0.314239143705 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 33 - 33 -3.201817375914 -1.242490666711 -2.246491397442 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 34 - 34 -3.751441949502 -2.261666080943 0.885263944999 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 149.2104402786 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.566922227467E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0027 ********************************************************************** 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) Virtual (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 -- -1.12773 -0.99314 -0.94574 -0.80086 -0.76156 Alpha occ. eigenvalues -- -0.63955 -0.61366 -0.60400 -0.52688 -0.50992 Alpha occ. eigenvalues -- -0.49481 -0.48308 -0.46523 -0.42339 -0.39875 Alpha occ. eigenvalues -- -0.38266 -0.34118 Alpha virt. eigenvalues -- 0.05457 0.15010 0.15355 0.16759 0.19319 Alpha virt. eigenvalues -- 0.19570 0.20267 0.20674 0.21390 0.22784 Alpha virt. eigenvalues -- 0.23136 0.23462 0.24132 0.24342 0.24491 Alpha virt. eigenvalues -- 0.24774 0.25444 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12773 -0.99314 -0.94574 -0.80086 -0.76156 1 1 C 1S 0.37824 0.42518 -0.20356 -0.28514 -0.12627 2 1PX -0.08809 0.04770 0.04314 -0.16296 0.08213 3 1PY 0.07394 0.09644 0.17238 -0.08990 0.26343 4 1PZ -0.04000 -0.03162 0.00933 -0.07704 -0.06309 5 2 H 1S 0.15120 0.16870 -0.08310 -0.17030 -0.09497 6 3 H 1S 0.12768 0.19323 -0.11130 -0.16654 -0.07275 7 4 C 1S 0.38698 0.36476 0.27946 0.06244 0.32536 8 1PX -0.08574 0.09468 -0.13190 -0.19610 0.15920 9 1PY -0.07934 -0.11499 0.19802 0.25648 0.05248 10 1PZ 0.03685 0.03351 -0.01677 -0.09917 -0.05668 11 5 H 1S 0.12683 0.18480 0.10045 -0.01084 0.24848 12 6 C 1S 0.30170 -0.00128 0.47985 0.34673 -0.14597 13 1PX 0.01895 0.16953 0.04616 0.14306 0.26116 14 1PY -0.14160 -0.01036 -0.04887 0.05267 -0.04042 15 1PZ 0.03807 -0.01679 0.02765 -0.06860 -0.07668 16 7 H 1S 0.07747 -0.01153 0.19391 0.19257 -0.09575 17 8 C 1S 0.37320 -0.38889 0.21590 -0.26780 -0.25254 18 1PX 0.06658 0.10024 0.09192 0.17643 -0.07428 19 1PY -0.06819 0.09417 0.16511 0.06702 -0.23847 20 1PZ -0.04744 0.03578 -0.01432 -0.07825 -0.08161 21 9 H 1S 0.14994 -0.14786 0.08965 -0.15731 -0.16414 22 10 H 1S 0.13469 -0.20504 0.08881 -0.18405 -0.11472 23 11 C 1S 0.32034 0.01396 -0.44741 0.37877 -0.20709 24 1PX -0.00168 0.18637 0.00495 -0.09792 -0.22186 25 1PY 0.10520 0.00942 0.02913 -0.11513 0.07331 26 1PZ 0.02362 0.01778 -0.00751 -0.07868 -0.06020 27 12 H 1S 0.11453 0.00169 -0.21897 0.20449 -0.14162 28 13 H 1S 0.12187 0.01296 -0.20390 0.22414 -0.09650 29 14 C 1S 0.35155 -0.41280 -0.22414 0.00246 0.37269 30 1PX 0.08358 0.05146 -0.06089 0.14572 -0.14529 31 1PY 0.06903 -0.09547 0.15168 -0.21978 -0.09661 32 1PZ 0.03304 -0.03867 0.01757 -0.10332 -0.06977 33 15 H 1S 0.13024 -0.17562 -0.09852 0.02781 0.23590 34 16 H 1S 0.12802 -0.18905 -0.11549 -0.02039 0.22639 6 7 8 9 10 O O O O O Eigenvalues -- -0.63955 -0.61366 -0.60400 -0.52688 -0.50992 1 1 C 1S 0.14600 0.17234 -0.05944 -0.03122 0.02854 2 1PX 0.30474 -0.09851 0.05268 0.08350 -0.07060 3 1PY -0.19745 -0.04052 -0.02398 0.36472 0.14183 4 1PZ 0.03963 0.35177 0.23433 0.17001 -0.26919 5 2 H 1S 0.09887 0.30355 0.13674 0.10724 -0.18174 6 3 H 1S 0.28502 -0.03192 -0.03449 -0.11626 -0.01930 7 4 C 1S -0.12355 -0.16901 0.06878 0.00565 -0.07420 8 1PX 0.17578 -0.30591 0.12552 0.12038 0.19922 9 1PY 0.09458 -0.02949 0.22984 -0.18868 -0.27098 10 1PZ -0.07492 0.18587 0.05916 0.26315 -0.05406 11 5 H 1S 0.08414 -0.30933 0.14493 -0.02089 0.03918 12 6 C 1S 0.22329 0.16633 -0.00577 -0.00120 0.04793 13 1PX -0.10834 0.00317 0.18402 -0.25299 -0.21980 14 1PY 0.38873 0.01711 0.14381 0.01231 0.37958 15 1PZ -0.15054 0.01968 0.07170 0.23801 -0.10920 16 7 H 1S 0.38209 0.09330 0.05569 -0.02267 0.33631 17 8 C 1S -0.07429 -0.18653 0.00986 0.01471 -0.01646 18 1PX -0.19725 0.23079 -0.07008 0.13407 0.11750 19 1PY 0.14414 -0.09785 -0.04025 0.38978 -0.09133 20 1PZ -0.15317 -0.10453 0.37377 0.13888 0.15084 21 9 H 1S -0.13398 -0.13832 0.25063 0.11980 0.10197 22 10 H 1S 0.14645 -0.23292 -0.01674 0.02044 -0.14256 23 11 C 1S -0.07413 -0.15677 0.04045 -0.00265 0.02880 24 1PX 0.06964 -0.08293 -0.10664 -0.27330 -0.14936 25 1PY -0.12476 0.20781 -0.23845 -0.14069 0.32594 26 1PZ -0.04136 0.23855 0.28978 -0.18712 -0.01527 27 12 H 1S 0.01679 -0.09558 0.26894 0.01821 -0.18610 28 13 H 1S 0.02940 -0.27590 -0.12275 0.12181 -0.07328 29 14 C 1S 0.08822 0.16819 -0.02442 -0.02104 0.06359 30 1PX -0.25666 -0.00152 -0.09520 -0.01356 0.26457 31 1PY -0.05225 -0.08614 -0.20898 -0.33282 -0.11214 32 1PZ -0.14573 0.00101 0.38055 -0.26862 0.23083 33 15 H 1S 0.19354 0.07509 -0.21644 0.17739 -0.19520 34 16 H 1S 0.11477 0.10791 0.24904 0.01037 0.04393 11 12 13 14 15 O O O O O Eigenvalues -- -0.49481 -0.48308 -0.46523 -0.42339 -0.39875 1 1 C 1S 0.05025 -0.07339 -0.02197 0.02045 0.02614 2 1PX 0.26638 0.38381 0.21004 -0.20293 0.08300 3 1PY -0.22380 -0.14556 0.02611 -0.29031 -0.08761 4 1PZ -0.24167 0.21230 -0.25760 -0.10214 0.10633 5 2 H 1S -0.13876 0.13297 -0.21066 -0.07269 0.10249 6 3 H 1S 0.32562 0.21389 0.17542 -0.00313 0.08305 7 4 C 1S -0.06544 -0.07563 0.00623 0.00682 0.00808 8 1PX -0.21911 0.21828 0.00721 0.12549 -0.12051 9 1PY 0.07275 0.26161 -0.16544 0.14815 0.11991 10 1PZ -0.03581 -0.03950 -0.11389 -0.18913 -0.08319 11 5 H 1S -0.14713 0.19822 0.00548 0.18924 -0.03184 12 6 C 1S 0.06584 -0.01328 0.06368 -0.05815 -0.01199 13 1PX 0.10632 -0.05372 -0.29855 -0.01224 0.09288 14 1PY -0.15286 -0.05199 -0.27203 -0.04520 -0.14777 15 1PZ 0.12233 0.05902 0.00216 0.03811 -0.07209 16 7 H 1S -0.10666 -0.05760 -0.13369 -0.08642 -0.12428 17 8 C 1S -0.01895 0.10427 0.02833 -0.00068 -0.02347 18 1PX 0.23706 0.25618 0.21718 0.00540 -0.31343 19 1PY 0.00596 -0.18373 0.16528 0.26917 0.27903 20 1PZ 0.33415 -0.05447 -0.30122 0.19761 -0.14416 21 9 H 1S 0.24147 0.02697 -0.20976 0.16435 -0.15653 22 10 H 1S -0.21526 -0.18056 -0.03920 0.06009 0.34256 23 11 C 1S -0.10262 0.00282 -0.04238 0.04356 0.05666 24 1PX 0.09108 -0.30338 -0.12747 0.03366 -0.26324 25 1PY 0.05617 -0.00526 -0.20116 0.30938 0.28627 26 1PZ -0.26789 -0.05850 0.33103 0.36313 -0.15831 27 12 H 1S -0.20705 -0.00905 0.26205 -0.01878 -0.23590 28 13 H 1S 0.13413 0.00558 -0.23336 -0.32654 0.03938 29 14 C 1S 0.04997 0.06674 0.01360 0.01347 -0.02368 30 1PX -0.17911 0.42416 -0.04525 0.06235 0.23302 31 1PY -0.19156 0.17075 -0.12368 -0.20192 -0.33770 32 1PZ 0.04635 -0.08707 0.17294 -0.35914 0.21194 33 15 H 1S 0.05156 -0.02737 -0.10823 0.26293 -0.25816 34 16 H 1S 0.20811 -0.27998 0.16050 -0.10899 0.10697 16 17 18 19 20 O O V V V Eigenvalues -- -0.38266 -0.34118 0.05457 0.15010 0.15355 1 1 C 1S -0.03865 -0.00143 0.01890 -0.08944 -0.03601 2 1PX -0.24332 -0.00090 -0.02500 0.39130 0.05177 3 1PY -0.17150 -0.07159 -0.01225 0.40438 0.17639 4 1PZ 0.18369 -0.21454 0.01028 0.06063 0.02214 5 2 H 1S 0.13275 -0.21507 0.15348 0.01384 -0.00138 6 3 H 1S -0.18888 0.09153 -0.05092 -0.10900 0.11696 7 4 C 1S -0.03083 0.00577 -0.00355 -0.11011 -0.03377 8 1PX 0.31089 0.09869 -0.12952 0.11013 -0.03249 9 1PY 0.16223 0.19895 -0.22468 0.11351 0.13289 10 1PZ -0.07086 0.56049 -0.63258 -0.15688 -0.03043 11 5 H 1S 0.30527 -0.01311 0.00635 -0.19837 -0.01283 12 6 C 1S 0.00967 0.00818 0.00828 -0.04447 0.06298 13 1PX -0.29969 0.12556 0.12341 0.24755 -0.13240 14 1PY -0.09600 0.19759 0.22143 0.10325 -0.01127 15 1PZ 0.11807 0.60564 0.63325 -0.04373 -0.01567 16 7 H 1S -0.08209 -0.01559 -0.00572 -0.06826 -0.09295 17 8 C 1S 0.03491 -0.02250 -0.01216 0.04858 -0.13303 18 1PX 0.27731 -0.06641 -0.00904 0.17642 -0.13377 19 1PY 0.08641 0.00997 0.01214 0.21278 0.21919 20 1PZ -0.17584 -0.15767 -0.00508 -0.06253 0.13043 21 9 H 1S -0.11209 -0.17917 -0.10109 0.01490 -0.01369 22 10 H 1S -0.13479 0.07650 0.01516 0.04212 -0.20105 23 11 C 1S 0.01462 0.06116 -0.05151 0.12558 0.25993 24 1PX 0.28830 0.06055 -0.10856 0.47212 -0.34002 25 1PY 0.12464 0.11585 -0.05994 0.24413 0.39575 26 1PZ -0.16724 0.07082 -0.03878 0.14333 0.08108 27 12 H 1S -0.18237 -0.02192 0.02392 0.08007 0.09391 28 13 H 1S 0.15837 -0.05305 0.00406 0.03991 0.09737 29 14 C 1S 0.01503 0.04714 0.03026 0.05537 -0.08689 30 1PX -0.20214 0.04742 -0.01122 0.18606 -0.41629 31 1PY -0.03097 0.05651 0.08161 0.04052 0.45260 32 1PZ 0.20015 0.04964 0.02491 0.01642 0.08174 33 15 H 1S -0.08527 -0.03885 -0.01267 0.06563 -0.01125 34 16 H 1S 0.24316 -0.00395 -0.01795 0.15045 -0.02921 21 22 23 24 25 V V V V V Eigenvalues -- 0.16759 0.19319 0.19570 0.20267 0.20674 1 1 C 1S 0.11309 -0.11538 0.06137 0.10508 -0.09756 2 1PX -0.21695 0.10097 -0.08082 -0.21518 -0.34655 3 1PY -0.13130 -0.24804 -0.10501 0.21356 0.27698 4 1PZ -0.11495 0.41225 -0.12616 -0.15540 0.26086 5 2 H 1S 0.04055 -0.37332 0.09930 0.08786 -0.20940 6 3 H 1S 0.01544 0.03168 -0.07320 0.14846 0.56792 7 4 C 1S -0.06350 0.11256 0.09341 -0.08959 0.02763 8 1PX 0.16908 -0.02831 -0.05113 0.06784 -0.27145 9 1PY -0.03606 -0.40272 0.05302 0.26273 0.16172 10 1PZ 0.03946 0.08392 0.05154 -0.07833 -0.07030 11 5 H 1S -0.10216 0.12317 -0.01829 -0.11728 0.13981 12 6 C 1S -0.18995 -0.06724 0.02843 0.01026 -0.22664 13 1PX 0.48374 0.15985 -0.11445 -0.00696 -0.13232 14 1PY 0.16117 -0.08440 0.06943 0.10098 0.17461 15 1PZ -0.18040 -0.00881 -0.07102 -0.07194 0.00953 16 7 H 1S 0.01236 0.17087 -0.13855 -0.13532 0.01372 17 8 C 1S 0.17400 -0.03078 -0.13624 0.07387 0.00276 18 1PX 0.38080 0.11737 -0.22041 0.15703 0.04595 19 1PY 0.30622 0.18396 0.44345 0.00315 0.02045 20 1PZ -0.23482 0.16153 0.17699 0.12471 -0.08047 21 9 H 1S 0.10613 -0.17051 -0.05565 -0.21964 0.07176 22 10 H 1S 0.02816 0.09083 -0.26679 0.12923 0.00967 23 11 C 1S -0.05708 0.02414 -0.17290 -0.07181 -0.10281 24 1PX -0.31152 0.00415 0.08985 -0.07630 0.08839 25 1PY -0.08147 0.00258 -0.23576 -0.17551 -0.02512 26 1PZ -0.10361 0.21407 -0.13345 0.19888 0.00914 27 12 H 1S 0.02132 -0.16882 0.02702 -0.21944 0.05024 28 13 H 1S -0.03078 0.22206 -0.09385 0.21419 0.05674 29 14 C 1S -0.04871 0.02262 0.26914 0.00621 -0.02564 30 1PX -0.10405 0.04920 0.40136 -0.03035 0.14723 31 1PY 0.17482 0.14828 0.32997 -0.12607 0.02423 32 1PZ -0.06017 0.19288 0.15235 0.38882 -0.14467 33 15 H 1S -0.09994 0.20331 0.10385 0.37656 -0.07616 34 16 H 1S 0.14293 -0.02500 0.14399 -0.33455 0.21391 26 27 28 29 30 V V V V V Eigenvalues -- 0.21390 0.22784 0.23136 0.23462 0.24132 1 1 C 1S 0.09294 -0.27254 0.03342 -0.11460 -0.17313 2 1PX 0.01509 0.10425 0.02210 0.03514 0.02755 3 1PY 0.00178 -0.06481 0.00788 -0.02841 0.14631 4 1PZ 0.11273 -0.26770 -0.16675 -0.11400 -0.03862 5 2 H 1S -0.17515 0.40142 0.12397 0.14935 0.14451 6 3 H 1S -0.03575 -0.00586 -0.08488 -0.01615 0.12231 7 4 C 1S 0.04579 0.20371 -0.06200 -0.23873 -0.18687 8 1PX 0.08349 -0.22090 0.04064 -0.22112 -0.15477 9 1PY -0.02013 0.05024 0.03812 -0.21900 -0.11811 10 1PZ -0.06339 0.06188 0.00859 0.14031 0.06229 11 5 H 1S -0.11558 0.02552 0.00183 0.43818 0.27876 12 6 C 1S 0.11584 -0.43728 0.13422 0.20521 0.02390 13 1PX 0.03248 -0.08847 -0.07813 0.07076 0.10560 14 1PY 0.09950 -0.10728 -0.02499 0.17517 0.01509 15 1PZ 0.02535 0.06282 -0.00183 -0.05816 -0.04039 16 7 H 1S -0.17423 0.43879 -0.09227 -0.31040 -0.03016 17 8 C 1S 0.02390 0.01696 -0.14810 -0.22920 0.02113 18 1PX -0.27096 -0.01148 0.08581 0.04901 0.05069 19 1PY 0.07319 0.09341 -0.14237 -0.04041 0.08450 20 1PZ -0.37258 -0.17729 0.19683 -0.22110 0.05942 21 9 H 1S 0.40011 0.13992 -0.09742 0.32380 -0.06549 22 10 H 1S -0.36610 -0.10469 0.24968 0.14561 0.00358 23 11 C 1S 0.04871 0.01183 0.00353 -0.12522 0.47060 24 1PX -0.00705 0.00746 -0.11870 -0.00688 0.10863 25 1PY -0.17516 0.02981 -0.14533 0.12428 -0.27296 26 1PZ 0.30667 0.20302 0.35807 0.02083 -0.05677 27 12 H 1S -0.35060 -0.10737 -0.30863 0.14655 -0.42637 28 13 H 1S 0.22129 0.16484 0.28489 0.11954 -0.41524 29 14 C 1S 0.09927 -0.06219 -0.12573 -0.12058 0.13489 30 1PX -0.04244 0.00674 0.14414 0.07309 -0.12155 31 1PY -0.10766 -0.00690 0.22288 0.01259 0.04805 32 1PZ -0.04142 0.07716 -0.33501 0.18046 -0.01914 33 15 H 1S -0.12041 0.10697 -0.16626 0.23356 -0.11664 34 16 H 1S -0.11607 0.00341 0.42608 0.01295 -0.09580 31 32 33 34 V V V V Eigenvalues -- 0.24342 0.24491 0.24774 0.25444 1 1 C 1S 0.04936 0.11167 0.36562 -0.36652 2 1PX 0.06336 0.20804 0.14260 -0.00487 3 1PY -0.00222 -0.15806 0.06958 -0.14847 4 1PZ -0.07756 0.07644 -0.00934 -0.01752 5 2 H 1S 0.03145 -0.12845 -0.19169 0.21641 6 3 H 1S -0.10725 -0.22313 -0.28569 0.15531 7 4 C 1S -0.07785 0.40608 -0.20882 0.25039 8 1PX -0.22805 -0.24954 -0.29956 0.03415 9 1PY 0.00575 0.14782 0.14556 -0.21415 10 1PZ 0.06874 -0.01704 0.00660 0.07821 11 5 H 1S 0.23518 -0.11831 0.31298 -0.10553 12 6 C 1S -0.08456 -0.20243 -0.14603 0.10680 13 1PX 0.01952 -0.29493 0.03688 0.01893 14 1PY 0.11836 0.41641 0.06530 0.31858 15 1PZ -0.08491 -0.08175 -0.01761 -0.12005 16 7 H 1S -0.05386 -0.23379 0.05235 -0.32680 17 8 C 1S 0.09589 -0.11350 0.36701 0.40519 18 1PX 0.09197 0.25581 -0.11102 -0.08750 19 1PY 0.13855 -0.04035 -0.02089 -0.06392 20 1PZ 0.14548 -0.04883 -0.00339 0.07669 21 9 H 1S -0.17572 0.09727 -0.20431 -0.29025 22 10 H 1S 0.00231 0.23991 -0.28053 -0.24182 23 11 C 1S -0.23797 0.15352 0.03240 0.01874 24 1PX 0.06953 -0.03629 -0.10198 0.02943 25 1PY 0.08136 -0.04351 -0.02306 0.11090 26 1PZ 0.14291 -0.06344 0.00627 0.04990 27 12 H 1S 0.14015 -0.08994 -0.03993 0.02314 28 13 H 1S 0.28028 -0.14077 -0.00637 0.03696 29 14 C 1S 0.44780 -0.00310 -0.29038 -0.17526 30 1PX -0.16078 -0.08475 0.05514 -0.00876 31 1PY -0.09582 0.04524 -0.06398 -0.13429 32 1PZ -0.15939 0.04490 -0.02225 -0.09768 33 15 H 1S -0.44442 0.00772 0.17861 0.03685 34 16 H 1S -0.30196 -0.04193 0.18643 0.09339 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.05972 2 1PX 0.04414 1.06431 3 1PY -0.03622 -0.02351 1.02949 4 1PZ 0.02157 -0.03838 0.00537 1.13107 5 2 H 1S 0.48148 0.00258 -0.01479 0.84345 0.84474 6 3 H 1S 0.51422 0.70650 -0.34911 -0.28215 0.02305 7 4 C 1S 0.27158 -0.07624 0.48239 -0.17125 0.01596 8 1PX -0.00406 0.10688 0.03532 0.01523 0.01423 9 1PY -0.43609 0.09009 -0.55311 0.27800 0.00828 10 1PZ 0.14870 -0.00703 0.27242 0.10182 0.05803 11 5 H 1S -0.00173 0.01223 0.00397 0.00392 0.03415 12 6 C 1S -0.00107 0.01541 -0.00902 -0.00520 0.00297 13 1PX 0.00184 0.01059 -0.02179 -0.01627 -0.01737 14 1PY 0.00886 -0.00234 0.01042 -0.03215 -0.04818 15 1PZ -0.01457 -0.00367 -0.02763 -0.08077 -0.13693 16 7 H 1S 0.04190 -0.01019 0.06862 -0.02245 0.00284 17 8 C 1S -0.03114 0.02014 -0.00488 0.00972 0.00413 18 1PX -0.01578 -0.00609 -0.01948 0.01337 0.00868 19 1PY 0.00607 -0.01831 -0.03813 -0.00646 -0.00238 20 1PZ 0.00975 -0.01745 0.00512 -0.01830 0.00824 21 9 H 1S 0.00134 -0.00746 0.00399 0.01099 0.03189 22 10 H 1S 0.01752 -0.00938 0.00720 -0.00393 0.00146 23 11 C 1S 0.18853 -0.35152 -0.24121 -0.12580 0.00640 24 1PX 0.30448 -0.39870 -0.35934 -0.17388 0.00636 25 1PY 0.24671 -0.37470 -0.20281 -0.13071 0.00779 26 1PZ 0.12904 -0.19909 -0.15262 -0.00406 -0.00686 27 12 H 1S -0.00535 0.00798 0.00602 -0.00319 -0.02073 28 13 H 1S -0.00141 0.00311 0.00591 0.00862 0.05760 29 14 C 1S -0.00514 0.01210 -0.01027 -0.00643 -0.00703 30 1PX -0.01089 0.03061 0.00958 0.00391 0.00015 31 1PY -0.00926 -0.01115 0.00428 -0.00345 -0.01545 32 1PZ -0.00538 0.00181 0.00331 -0.00106 -0.00462 33 15 H 1S 0.01768 -0.02797 -0.02078 -0.00711 0.00283 34 16 H 1S 0.01783 -0.02921 -0.02194 -0.01038 0.00484 6 7 8 9 10 6 3 H 1S 0.85980 7 4 C 1S -0.01218 1.07178 8 1PX -0.00536 0.03461 1.04861 9 1PY -0.01219 0.03296 0.03967 1.00453 10 1PZ -0.01383 -0.01470 -0.02213 -0.00912 1.01863 11 5 H 1S -0.02334 0.51954 0.72940 0.30787 -0.26394 12 6 C 1S 0.04673 0.32245 -0.40474 0.27710 -0.01067 13 1PX 0.06030 0.44448 -0.35996 0.41310 0.12005 14 1PY -0.01693 -0.27276 0.36212 -0.00425 0.26901 15 1PZ 0.04767 0.00766 0.14440 0.25948 0.84432 16 7 H 1S -0.01070 -0.02409 0.02094 -0.01512 -0.00302 17 8 C 1S 0.00999 -0.00233 -0.00552 -0.00433 -0.01091 18 1PX 0.00042 0.00496 -0.01127 -0.02527 -0.00345 19 1PY -0.00420 0.00332 0.01721 0.00957 -0.01109 20 1PZ -0.00068 -0.00758 -0.00981 -0.01626 -0.04436 21 9 H 1S -0.00143 -0.00135 -0.02117 -0.03250 -0.09445 22 10 H 1S 0.00391 0.03885 -0.03304 0.03164 0.02213 23 11 C 1S -0.01045 0.00694 0.00611 -0.00333 -0.00162 24 1PX 0.00012 0.00757 0.01409 0.00014 -0.02024 25 1PY -0.01262 0.00915 -0.01112 -0.00885 -0.02986 26 1PZ -0.00093 0.00921 0.01003 -0.00287 -0.00158 27 12 H 1S 0.01025 0.03251 0.00027 -0.04043 0.01836 28 13 H 1S -0.01484 0.00086 0.00200 0.00354 0.01187 29 14 C 1S 0.03356 -0.02026 0.01580 0.01943 0.02910 30 1PX 0.05296 -0.02037 0.00317 0.01828 -0.00083 31 1PY -0.02180 -0.00354 0.02188 0.00770 0.06489 32 1PZ 0.00286 -0.00438 0.00886 0.00693 0.02060 33 15 H 1S -0.00504 0.00285 -0.00127 -0.00686 -0.00820 34 16 H 1S -0.00561 0.00672 -0.00419 -0.00581 -0.01270 11 12 13 14 15 11 5 H 1S 0.87817 12 6 C 1S -0.01030 1.10984 13 1PX -0.02274 -0.01880 0.99102 14 1PY 0.00484 0.08678 -0.00739 1.03095 15 1PZ -0.00019 -0.02388 0.01070 0.00287 1.03136 16 7 H 1S -0.01482 0.60933 -0.08841 0.72387 -0.24276 17 8 C 1S 0.04883 0.22374 -0.35104 -0.22902 0.14804 18 1PX 0.06621 0.33584 -0.39244 -0.28305 0.21037 19 1PY 0.04423 0.24631 -0.34627 -0.12714 0.17388 20 1PZ -0.02977 -0.18469 0.26845 0.17881 0.02378 21 9 H 1S 0.00766 0.00036 0.01082 0.01170 0.02665 22 10 H 1S -0.01697 0.00219 0.00336 -0.00399 -0.00802 23 11 C 1S 0.03506 -0.02008 0.01365 0.03462 0.04110 24 1PX 0.04862 0.00399 -0.01048 0.02065 0.07221 25 1PY 0.03878 -0.01870 0.01632 0.03671 0.05159 26 1PZ 0.02174 -0.00554 0.00218 0.01535 0.02425 27 12 H 1S -0.00719 0.00713 -0.00251 -0.01233 -0.01834 28 13 H 1S 0.00332 0.00391 -0.00448 -0.00608 -0.00668 29 14 C 1S 0.01276 -0.00064 -0.00287 0.00803 0.00864 30 1PX 0.00854 -0.00989 0.01011 0.00017 -0.01021 31 1PY 0.00588 -0.00987 0.01220 0.00970 -0.02256 32 1PZ 0.00487 0.01106 -0.01355 0.00111 0.00115 33 15 H 1S 0.00334 -0.00326 0.00789 0.00673 0.01008 34 16 H 1S 0.01013 0.04515 -0.06028 -0.03518 0.02600 16 17 18 19 20 16 7 H 1S 0.84773 17 8 C 1S -0.02109 1.05563 18 1PX -0.02133 -0.00985 1.07400 19 1PY -0.02360 0.02342 -0.05903 1.02674 20 1PZ 0.02299 0.04218 0.03081 -0.01933 1.10723 21 9 H 1S 0.03109 0.50135 0.08437 -0.01665 0.83620 22 10 H 1S -0.01769 0.46424 -0.75629 0.38608 -0.18080 23 11 C 1S 0.00640 0.00367 -0.01579 0.00203 -0.01528 24 1PX -0.00008 -0.00843 0.02688 -0.01855 -0.00038 25 1PY 0.00520 0.00485 0.00138 0.00627 -0.00965 26 1PZ 0.00217 -0.00024 0.00636 -0.00183 -0.00222 27 12 H 1S 0.00525 0.01692 0.00170 -0.02880 -0.01217 28 13 H 1S 0.00226 0.01856 0.00023 -0.02983 -0.00525 29 14 C 1S 0.02408 0.23088 0.00477 -0.43252 -0.17486 30 1PX 0.00811 0.08452 0.10462 -0.10125 -0.04282 31 1PY 0.04239 0.43474 -0.02294 -0.58834 -0.27752 32 1PZ 0.01392 0.15834 -0.01921 -0.26075 -0.00774 33 15 H 1S 0.00506 0.00159 0.01508 -0.00282 0.01187 34 16 H 1S -0.00976 -0.00913 -0.00810 -0.00854 0.00316 21 22 23 24 25 21 9 H 1S 0.85586 22 10 H 1S 0.02320 0.87455 23 11 C 1S -0.01096 0.04678 1.08657 24 1PX -0.00797 -0.05946 -0.00336 0.97493 25 1PY -0.01084 0.04208 -0.03971 -0.00727 1.04509 26 1PZ -0.00297 0.00588 -0.01336 -0.02945 -0.02577 27 12 H 1S 0.00591 -0.00348 0.50519 -0.05657 -0.68090 28 13 H 1S 0.00529 -0.00649 0.50444 0.15539 -0.24069 29 14 C 1S 0.00331 0.00894 0.19142 -0.34812 0.22300 30 1PX 0.00419 -0.02060 0.40090 -0.54033 0.37145 31 1PY 0.00208 0.02981 -0.20659 0.36482 -0.13102 32 1PZ -0.00978 0.00284 0.00178 0.01594 -0.00078 33 15 H 1S 0.07781 -0.01496 -0.00703 -0.00165 -0.01023 34 16 H 1S -0.02297 0.00293 -0.00600 0.00063 -0.00705 26 27 28 29 30 26 1PZ 1.12651 27 12 H 1S 0.50581 0.88201 28 13 H 1S -0.80003 0.01597 0.87392 29 14 C 1S 0.01812 -0.00567 -0.00361 1.06923 30 1PX 0.02579 -0.00962 -0.00668 -0.04441 1.03227 31 1PY -0.00670 0.00561 0.00145 -0.02676 0.02381 32 1PZ 0.06315 -0.00751 0.00532 -0.01983 -0.00700 33 15 H 1S 0.00219 0.03894 -0.02167 0.50603 -0.29984 34 16 H 1S -0.00929 -0.02387 0.03756 0.50278 -0.52842 31 32 33 34 31 1PY 1.02360 32 1PZ -0.03595 1.13199 33 15 H 1S 0.01356 -0.79051 0.86626 34 16 H 1S -0.42626 0.50679 0.01588 0.87187 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.05972 2 1PX 0.00000 1.06431 3 1PY 0.00000 0.00000 1.02949 4 1PZ 0.00000 0.00000 0.00000 1.13107 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84474 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85980 7 4 C 1S 0.00000 1.07178 8 1PX 0.00000 0.00000 1.04861 9 1PY 0.00000 0.00000 0.00000 1.00453 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01863 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87817 12 6 C 1S 0.00000 1.10984 13 1PX 0.00000 0.00000 0.99102 14 1PY 0.00000 0.00000 0.00000 1.03095 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.03136 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84773 17 8 C 1S 0.00000 1.05563 18 1PX 0.00000 0.00000 1.07400 19 1PY 0.00000 0.00000 0.00000 1.02674 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.10723 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85586 22 10 H 1S 0.00000 0.87455 23 11 C 1S 0.00000 0.00000 1.08657 24 1PX 0.00000 0.00000 0.00000 0.97493 25 1PY 0.00000 0.00000 0.00000 0.00000 1.04509 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.12651 27 12 H 1S 0.00000 0.88201 28 13 H 1S 0.00000 0.00000 0.87392 29 14 C 1S 0.00000 0.00000 0.00000 1.06923 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03227 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02360 32 1PZ 0.00000 1.13199 33 15 H 1S 0.00000 0.00000 0.86626 34 16 H 1S 0.00000 0.00000 0.00000 0.87187 Gross orbital populations: 1 1 1 C 1S 1.05972 2 1PX 1.06431 3 1PY 1.02949 4 1PZ 1.13107 5 2 H 1S 0.84474 6 3 H 1S 0.85980 7 4 C 1S 1.07178 8 1PX 1.04861 9 1PY 1.00453 10 1PZ 1.01863 11 5 H 1S 0.87817 12 6 C 1S 1.10984 13 1PX 0.99102 14 1PY 1.03095 15 1PZ 1.03136 16 7 H 1S 0.84773 17 8 C 1S 1.05563 18 1PX 1.07400 19 1PY 1.02674 20 1PZ 1.10723 21 9 H 1S 0.85586 22 10 H 1S 0.87455 23 11 C 1S 1.08657 24 1PX 0.97493 25 1PY 1.04509 26 1PZ 1.12651 27 12 H 1S 0.88201 28 13 H 1S 0.87392 29 14 C 1S 1.06923 30 1PX 1.03227 31 1PY 1.02360 32 1PZ 1.13199 33 15 H 1S 0.86626 34 16 H 1S 0.87187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.284578 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844742 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859804 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143548 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878165 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163172 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 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 H 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 H 0.847730 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.263608 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855862 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874547 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.233099 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.882011 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.873915 0.000000 0.000000 0.000000 14 C 0.000000 4.257094 0.000000 0.000000 15 H 0.000000 0.000000 0.866259 0.000000 16 H 0.000000 0.000000 0.000000 0.871866 Mulliken charges: 1 1 C -0.284578 2 H 0.155258 3 H 0.140196 4 C -0.143548 5 H 0.121835 6 C -0.163172 7 H 0.152270 8 C -0.263608 9 H 0.144138 10 H 0.125453 11 C -0.233099 12 H 0.117989 13 H 0.126085 14 C -0.257094 15 H 0.133741 16 H 0.128134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010876 4 C -0.021713 6 C -0.010902 8 C 0.005983 11 C 0.010975 14 C 0.004782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1539 Y= -0.6120 Z= 0.3204 Tot= 0.7077 N-N= 1.492104402786D+02 E-N=-2.559452102940D+02 KE=-2.133804531434D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.127733 -1.149760 2 O -0.993140 -1.013536 3 O -0.945740 -0.963829 4 O -0.800859 -0.807033 5 O -0.761559 -0.774132 6 O -0.639553 -0.646123 7 O -0.613663 -0.637225 8 O -0.603996 -0.606016 9 O -0.526875 -0.486537 10 O -0.509918 -0.502264 11 O -0.494811 -0.511673 12 O -0.483077 -0.478625 13 O -0.465225 -0.476390 14 O -0.423387 -0.430749 15 O -0.398747 -0.417504 16 O -0.382663 -0.401137 17 O -0.341175 -0.366489 18 V 0.054572 -0.252602 19 V 0.150095 -0.185366 20 V 0.153549 -0.191083 21 V 0.167592 -0.176166 22 V 0.193192 -0.200134 23 V 0.195696 -0.182949 24 V 0.202668 -0.222652 25 V 0.206738 -0.215468 26 V 0.213900 -0.234414 27 V 0.227841 -0.229250 28 V 0.231361 -0.211148 29 V 0.234620 -0.228969 30 V 0.241322 -0.230372 31 V 0.243421 -0.225476 32 V 0.244909 -0.171501 33 V 0.247743 -0.220458 34 V 0.254439 -0.202129 Total kinetic energy from orbitals=-2.133804531434D+01 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 0.054327376 -0.117276719 0.046481311 2 1 0.005575608 -0.006039392 0.009805577 3 1 0.004398541 -0.001312468 -0.000234675 4 6 -0.039474434 0.147918868 -0.058262126 5 1 -0.003840338 0.027579792 -0.010738536 6 6 0.010749570 -0.020346414 0.005984750 7 1 0.005320481 -0.007587801 0.003132991 8 6 -0.088774054 0.072105524 0.031894947 9 1 0.000345230 0.003045124 0.004644437 10 1 -0.020916554 0.017935129 0.006955259 11 6 0.015115082 -0.028878893 -0.004811657 12 1 0.000378898 -0.000874335 -0.000444731 13 1 0.000839089 -0.000130604 -0.000013504 14 6 0.057512738 -0.077714240 -0.031178609 15 1 -0.001058976 -0.000882374 -0.002782534 16 1 -0.000498257 -0.007541197 -0.000432899 ------------------------------------------------------------------- Cartesian Forces: Max 0.147918868 RMS 0.039222824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161389927 RMS 0.024004234 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00431 0.01497 0.01893 0.02139 0.02826 Eigenvalues --- 0.03055 0.03472 0.04531 0.04808 0.05003 Eigenvalues --- 0.05773 0.06142 0.06282 0.08003 0.08212 Eigenvalues --- 0.08638 0.09534 0.10223 0.10697 0.12053 Eigenvalues --- 0.12742 0.16000 0.16000 0.18752 0.20545 Eigenvalues --- 0.21867 0.27107 0.27884 0.31034 0.32507 Eigenvalues --- 0.32507 0.32854 0.32854 0.33031 0.33032 Eigenvalues --- 0.33055 0.33055 0.35479 0.35479 0.41738 Eigenvalues --- 0.51219 0.55875 RFO step: Lambda=-1.02213653D-01 EMin= 4.30954937D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.05171704 RMS(Int)= 0.00122363 Iteration 2 RMS(Cart)= 0.00112157 RMS(Int)= 0.00051137 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00051136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09925 0.00978 0.00000 0.01495 0.01495 2.11421 R2 2.08996 0.00424 0.00000 0.00641 0.00641 2.09637 R3 2.55144 0.16139 0.00000 0.16489 0.16499 2.71643 R4 2.91023 0.02236 0.00000 0.03133 0.03043 2.94066 R5 2.04905 0.01971 0.00000 0.02817 0.02817 2.07722 R6 2.52780 0.01185 0.00000 0.01440 0.01516 2.54296 R7 2.04905 -0.00978 0.00000 -0.01398 -0.01398 2.03507 R8 2.83523 0.01685 0.00000 0.02479 0.02547 2.86070 R9 2.09926 0.00470 0.00000 0.00718 0.00718 2.10644 R10 2.08996 0.01694 0.00000 0.02558 0.02558 2.11554 R11 2.66405 0.11909 0.00000 0.14576 0.14606 2.81011 R12 2.08956 0.00054 0.00000 0.00082 0.00082 2.09038 R13 2.09309 0.00030 0.00000 0.00046 0.00046 2.09356 R14 2.91161 0.02056 0.00000 0.02985 0.02905 2.94066 R15 2.09309 0.00309 0.00000 0.00468 0.00468 2.09777 R16 2.08956 0.00564 0.00000 0.00852 0.00852 2.09808 A1 1.85024 -0.00074 0.00000 -0.00651 -0.00665 1.84360 A2 1.88154 0.00309 0.00000 0.01468 0.01439 1.89593 A3 1.91131 -0.00209 0.00000 -0.01317 -0.01350 1.89780 A4 2.01227 -0.00145 0.00000 -0.00708 -0.00668 2.00559 A5 1.91287 -0.00551 0.00000 -0.01246 -0.01251 1.90036 A6 1.89355 0.00653 0.00000 0.02337 0.02341 1.91696 A7 1.82490 0.04280 0.00000 0.09199 0.09168 1.91658 A8 2.30618 -0.03964 0.00000 -0.06956 -0.06894 2.23724 A9 2.15210 -0.00315 0.00000 -0.02242 -0.02273 2.12936 A10 2.29082 -0.01831 0.00000 -0.04002 -0.04072 2.25010 A11 1.81357 0.03683 0.00000 0.08040 0.08179 1.89536 A12 2.17878 -0.01853 0.00000 -0.04038 -0.04107 2.13771 A13 1.89648 0.00644 0.00000 -0.00128 -0.00220 1.89428 A14 1.93875 -0.00765 0.00000 -0.01333 -0.01200 1.92676 A15 2.09041 -0.02201 0.00000 -0.05011 -0.04997 2.04044 A16 1.85024 -0.00734 0.00000 -0.01751 -0.01828 1.83195 A17 1.95233 0.00141 0.00000 0.00568 0.00513 1.95746 A18 1.71588 0.03138 0.00000 0.08482 0.08427 1.80015 A19 1.90172 -0.00026 0.00000 0.00668 0.00688 1.90860 A20 1.89399 -0.00196 0.00000 -0.00541 -0.00486 1.88913 A21 2.00238 0.00346 0.00000 -0.00282 -0.00406 1.99832 A22 1.84890 0.00015 0.00000 -0.00165 -0.00183 1.84708 A23 1.91369 -0.00029 0.00000 0.00270 0.00338 1.91707 A24 1.89689 -0.00136 0.00000 0.00043 0.00046 1.89735 A25 1.90098 0.01543 0.00000 0.03541 0.03549 1.93648 A26 1.98357 -0.00504 0.00000 -0.00910 -0.00917 1.97440 A27 1.91866 -0.00117 0.00000 0.00054 0.00066 1.91932 A28 1.89688 -0.00443 0.00000 -0.01657 -0.01680 1.88008 A29 1.91368 -0.00700 0.00000 -0.00940 -0.00947 1.90422 A30 1.84890 0.00137 0.00000 -0.00270 -0.00283 1.84607 D1 1.77678 0.00348 0.00000 0.00174 0.00146 1.77825 D2 -1.36150 0.00009 0.00000 -0.00340 -0.00327 -1.36477 D3 -0.28579 0.00313 0.00000 0.00397 0.00388 -0.28190 D4 2.85912 -0.00026 0.00000 -0.00117 -0.00085 2.85827 D5 -2.43806 0.00629 0.00000 0.00703 0.00677 -2.43129 D6 0.70684 0.00290 0.00000 0.00188 0.00204 0.70888 D7 -0.73636 0.00357 0.00000 0.01377 0.01379 -0.72257 D8 -2.74193 0.00457 0.00000 0.01508 0.01493 -2.72700 D9 1.41634 0.00545 0.00000 0.02048 0.02067 1.43700 D10 1.28645 -0.00163 0.00000 -0.00861 -0.00842 1.27804 D11 -0.71912 -0.00063 0.00000 -0.00729 -0.00728 -0.72639 D12 -2.84404 0.00025 0.00000 -0.00189 -0.00154 -2.84558 D13 -2.78577 -0.00270 0.00000 -0.00984 -0.00930 -2.79507 D14 1.49184 -0.00170 0.00000 -0.00853 -0.00816 1.48368 D15 -0.63308 -0.00082 0.00000 -0.00313 -0.00242 -0.63550 D16 3.13733 0.00953 0.00000 0.01233 0.01125 -3.13461 D17 0.00006 0.01013 0.00000 0.01352 0.01266 0.01271 D18 -0.00043 0.00556 0.00000 0.00623 0.00584 0.00541 D19 -3.13770 0.00615 0.00000 0.00741 0.00725 -3.13045 D20 1.38629 0.00421 0.00000 0.00387 0.00355 1.38984 D21 -2.86806 -0.00518 0.00000 -0.02568 -0.02634 -2.89440 D22 -0.88679 0.01585 0.00000 0.04323 0.04196 -0.84483 D23 -1.75135 0.00477 0.00000 0.00498 0.00488 -1.74647 D24 0.27749 -0.00462 0.00000 -0.02457 -0.02502 0.25248 D25 2.25876 0.01641 0.00000 0.04434 0.04328 2.30205 D26 0.86374 -0.00318 0.00000 -0.03225 -0.03218 0.83156 D27 -1.25364 -0.00527 0.00000 -0.03051 -0.03001 -1.28365 D28 2.96082 -0.00292 0.00000 -0.02154 -0.02096 2.93986 D29 -1.38434 0.00707 0.00000 0.01254 0.01216 -1.37219 D30 2.78146 0.00498 0.00000 0.01428 0.01432 2.79578 D31 0.71274 0.00732 0.00000 0.02326 0.02337 0.73611 D32 2.96089 -0.00040 0.00000 -0.01082 -0.01193 2.94897 D33 0.84351 -0.00249 0.00000 -0.00907 -0.00976 0.83375 D34 -1.22521 -0.00014 0.00000 -0.00010 -0.00071 -1.22592 D35 -0.04579 -0.00040 0.00000 -0.00629 -0.00587 -0.05166 D36 2.12368 0.00042 0.00000 -0.00548 -0.00552 2.11817 D37 -2.14594 -0.00420 0.00000 -0.02301 -0.02292 -2.16886 D38 2.10049 0.00153 0.00000 0.00257 0.00288 2.10338 D39 -2.01322 0.00235 0.00000 0.00339 0.00324 -2.00998 D40 0.00033 -0.00227 0.00000 -0.01414 -0.01416 -0.01382 D41 -2.16913 0.00080 0.00000 0.00230 0.00280 -2.16632 D42 0.00034 0.00162 0.00000 0.00312 0.00316 0.00350 D43 2.01390 -0.00300 0.00000 -0.01441 -0.01424 1.99966 Item Value Threshold Converged? Maximum Force 0.161390 0.000450 NO RMS Force 0.024004 0.000300 NO Maximum Displacement 0.222464 0.001800 NO RMS Displacement 0.051690 0.001200 NO Predicted change in Energy=-5.007230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072182 1.786992 0.004282 2 1 0 -1.056263 1.781766 1.122946 3 1 0 -0.008327 1.803830 -0.309703 4 6 0 -1.852063 2.910361 -0.438605 5 1 0 -1.185483 3.721097 -0.765188 6 6 0 -3.191915 3.028492 -0.479683 7 1 0 -3.787784 3.860876 -0.814067 8 6 0 -3.805717 1.750265 0.050443 9 1 0 -3.770074 1.775454 1.164267 10 1 0 -4.895268 1.706327 -0.202970 11 6 0 -1.723012 0.463687 -0.492536 12 1 0 -1.354845 -0.379199 0.121979 13 1 0 -1.364666 0.266216 -1.522075 14 6 0 -3.279105 0.472607 -0.498710 15 1 0 -3.614012 0.273960 -1.538269 16 1 0 -3.649770 -0.381449 0.106155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118789 0.000000 3 H 1.109350 1.775145 0.000000 4 C 1.437470 2.084578 2.154156 0.000000 5 H 2.084631 2.709752 2.295447 1.099217 0.000000 6 C 2.503760 2.946821 3.415249 1.345677 2.141725 7 H 3.513571 3.941564 4.332449 2.188942 2.606511 8 C 2.734171 2.951399 3.814806 2.324168 3.378619 9 H 2.936719 2.714133 4.040313 2.745174 3.766754 10 H 3.829549 4.062229 4.889079 3.281207 4.258861 11 C 1.556131 2.188988 2.183931 2.450668 3.312702 12 H 2.187724 2.400179 2.600976 3.373824 4.198593 13 H 2.174413 3.064007 2.381965 2.898787 3.541354 14 C 2.617464 3.047080 3.536364 2.825369 3.873881 15 H 3.336110 3.987183 4.104978 3.356239 4.286977 16 H 3.369937 3.526987 4.267141 3.790056 4.864446 6 7 8 9 10 6 C 0.000000 7 H 1.076910 0.000000 8 C 1.513820 2.280872 0.000000 9 H 2.146379 2.874562 1.114679 0.000000 10 H 2.173960 2.498407 1.119496 1.772055 0.000000 11 C 2.955684 3.988428 2.507542 2.942140 3.419241 12 H 3.917803 4.977309 3.247539 3.400328 4.121845 13 H 3.472116 4.392534 3.260973 3.908992 4.034738 14 C 2.557443 3.440723 1.487044 2.168861 2.054632 15 H 2.980976 3.663418 2.177208 3.095568 2.340153 16 H 3.490062 4.343176 2.138136 2.405474 2.450639 11 12 13 14 15 11 C 0.000000 12 H 1.106179 0.000000 13 H 1.107862 1.766230 0.000000 14 C 1.556131 2.193993 2.180585 0.000000 15 H 2.169202 2.878694 2.249418 1.110093 0.000000 16 H 2.187483 2.294981 2.879636 1.110255 1.770585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.024803 0.978239 0.298998 2 1 0 1.032405 0.997837 1.417590 3 1 0 1.845236 1.654595 -0.017371 4 6 0 -0.283871 1.358782 -0.158037 5 1 0 -0.270594 2.404235 -0.497349 6 6 0 -1.401364 0.610147 -0.198027 7 1 0 -2.385030 0.880755 -0.542857 8 6 0 -1.081878 -0.763845 0.351270 9 1 0 -1.077946 -0.708249 1.464555 10 1 0 -1.901240 -1.484363 0.100731 11 6 0 1.351122 -0.466644 -0.177835 12 1 0 2.161975 -0.884785 0.447711 13 1 0 1.761515 -0.408350 -1.205229 14 6 0 0.133405 -1.435509 -0.180947 15 1 0 0.004575 -1.812952 -1.216923 16 1 0 0.375794 -2.325746 0.436621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7445855 4.6165591 2.6375188 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095041671 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.831967 -0.000745 0.004360 -0.554808 Ang= -67.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.129396814515E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0006 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 0.005787993 -0.048413646 0.016857129 2 1 0.001791785 -0.001643054 -0.000615414 3 1 -0.002160216 0.002152340 -0.000584605 4 6 -0.006929520 0.064941587 -0.026100908 5 1 -0.006176890 0.006154851 -0.002342650 6 6 0.020725064 -0.030721832 0.010297042 7 1 0.002238036 -0.003287604 0.001548016 8 6 -0.049415971 0.025869346 0.003807849 9 1 0.002320834 -0.000544199 -0.001920513 10 1 -0.002369330 0.008308644 0.004255961 11 6 0.002714534 -0.005416395 -0.000501863 12 1 -0.000632238 0.001473276 -0.000280090 13 1 -0.000392430 0.000434297 0.000918468 14 6 0.034090232 -0.022504092 -0.005949995 15 1 -0.001708536 0.002993327 0.001936241 16 1 0.000116653 0.000203152 -0.001324669 ------------------------------------------------------------------- Cartesian Forces: Max 0.064941587 RMS 0.017195741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048588189 RMS 0.008359765 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.38D-02 DEPred=-5.01D-02 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D-01 9.5432D-01 Trust test= 8.74D-01 RLast= 3.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.01499 0.01865 0.02102 0.02822 Eigenvalues --- 0.03056 0.03514 0.04392 0.04830 0.05114 Eigenvalues --- 0.05722 0.06208 0.06330 0.08095 0.08498 Eigenvalues --- 0.08608 0.09674 0.10298 0.10527 0.12057 Eigenvalues --- 0.12638 0.15999 0.16229 0.18096 0.20197 Eigenvalues --- 0.21865 0.27508 0.27904 0.31035 0.32504 Eigenvalues --- 0.32558 0.32851 0.32855 0.33024 0.33049 Eigenvalues --- 0.33054 0.33228 0.35458 0.35666 0.43536 Eigenvalues --- 0.55097 0.65808 RFO step: Lambda=-1.67724263D-02 EMin= 4.35954200D-03 Quartic linear search produced a step of 0.72043. Iteration 1 RMS(Cart)= 0.05434206 RMS(Int)= 0.00364649 Iteration 2 RMS(Cart)= 0.00357010 RMS(Int)= 0.00215158 Iteration 3 RMS(Cart)= 0.00001929 RMS(Int)= 0.00215154 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00215154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11421 -0.00058 0.01077 -0.01803 -0.00726 2.10694 R2 2.09637 -0.00187 0.00462 -0.01568 -0.01106 2.08531 R3 2.71643 0.04859 0.11886 -0.02136 0.09688 2.81331 R4 2.94066 -0.00132 0.02192 -0.04906 -0.03001 2.91065 R5 2.07722 0.00149 0.02030 -0.02161 -0.00131 2.07591 R6 2.54296 -0.00649 0.01092 -0.03255 -0.01949 2.52347 R7 2.03507 -0.00426 -0.01007 -0.00541 -0.01549 2.01958 R8 2.86070 -0.00289 0.01835 -0.03355 -0.01243 2.84828 R9 2.10644 -0.00186 0.00517 -0.01652 -0.01135 2.09509 R10 2.11554 0.00102 0.01843 -0.02089 -0.00246 2.11308 R11 2.81011 0.03240 0.10522 -0.01935 0.08692 2.89703 R12 2.09038 -0.00149 0.00059 -0.00813 -0.00754 2.08284 R13 2.09356 -0.00106 0.00033 -0.00569 -0.00535 2.08820 R14 2.94066 -0.00175 0.02093 -0.04136 -0.02256 2.91810 R15 2.09777 -0.00183 0.00337 -0.01378 -0.01041 2.08737 R16 2.09808 -0.00092 0.00614 -0.01311 -0.00698 2.09110 A1 1.84360 0.00032 -0.00479 0.00049 -0.00419 1.83940 A2 1.89593 0.00141 0.01037 0.01229 0.02086 1.91679 A3 1.89780 -0.00075 -0.00973 0.00057 -0.01100 1.88680 A4 2.00559 -0.00408 -0.00481 -0.04613 -0.04973 1.95586 A5 1.90036 -0.00116 -0.00901 0.00811 -0.00022 1.90013 A6 1.91696 0.00419 0.01687 0.02534 0.04284 1.95980 A7 1.91658 0.02037 0.06605 0.07070 0.13609 2.05266 A8 2.23724 -0.02225 -0.04966 -0.08288 -0.13123 2.10601 A9 2.12936 0.00188 -0.01638 0.01218 -0.00485 2.12451 A10 2.25010 -0.01217 -0.02934 -0.05725 -0.08891 2.16119 A11 1.89536 0.02467 0.05892 0.11709 0.18064 2.07600 A12 2.13771 -0.01251 -0.02959 -0.05982 -0.09172 2.04599 A13 1.89428 0.00398 -0.00158 -0.00756 -0.01674 1.87754 A14 1.92676 0.00008 -0.00864 0.02008 0.01553 1.94228 A15 2.04044 -0.01435 -0.03600 -0.06210 -0.10020 1.94024 A16 1.83195 -0.00311 -0.01317 0.00966 -0.00343 1.82853 A17 1.95746 0.00000 0.00369 -0.03907 -0.04012 1.91734 A18 1.80015 0.01475 0.06071 0.09232 0.15293 1.95307 A19 1.90860 0.00120 0.00495 -0.00306 0.00176 1.91036 A20 1.88913 -0.00171 -0.00350 -0.00207 -0.00291 1.88623 A21 1.99832 0.00038 -0.00293 0.00014 -0.00698 1.99134 A22 1.84708 0.00030 -0.00132 0.00797 0.00605 1.85312 A23 1.91707 -0.00045 0.00243 0.00064 0.00562 1.92269 A24 1.89735 0.00024 0.00033 -0.00299 -0.00276 1.89460 A25 1.93648 0.00777 0.02557 0.04668 0.07250 2.00897 A26 1.97440 -0.00357 -0.00661 -0.05695 -0.06503 1.90938 A27 1.91932 -0.00268 0.00047 -0.00435 -0.00414 1.91518 A28 1.88008 -0.00190 -0.01210 0.00525 -0.00528 1.87480 A29 1.90422 -0.00129 -0.00682 0.00709 -0.00112 1.90309 A30 1.84607 0.00137 -0.00204 0.00175 -0.00105 1.84502 D1 1.77825 0.00050 0.00105 -0.02088 -0.02121 1.75703 D2 -1.36477 -0.00063 -0.00235 -0.01705 -0.01905 -1.38382 D3 -0.28190 0.00167 0.00280 -0.00116 0.00081 -0.28109 D4 2.85827 0.00054 -0.00061 0.00267 0.00297 2.86124 D5 -2.43129 0.00289 0.00488 0.00193 0.00507 -2.42622 D6 0.70888 0.00175 0.00147 0.00576 0.00722 0.71611 D7 -0.72257 0.00106 0.00993 0.01499 0.02540 -0.69717 D8 -2.72700 0.00099 0.01076 0.00829 0.01889 -2.70811 D9 1.43700 0.00168 0.01489 0.01356 0.02910 1.46610 D10 1.27804 0.00042 -0.00606 0.02018 0.01456 1.29260 D11 -0.72639 0.00035 -0.00524 0.01347 0.00805 -0.71834 D12 -2.84558 0.00104 -0.00111 0.01874 0.01826 -2.82732 D13 -2.79507 -0.00266 -0.00670 -0.01508 -0.01931 -2.81438 D14 1.48368 -0.00273 -0.00588 -0.02179 -0.02582 1.45786 D15 -0.63550 -0.00204 -0.00174 -0.01652 -0.01561 -0.65111 D16 -3.13461 0.00303 0.00810 -0.00714 -0.00280 -3.13741 D17 0.01271 0.00413 0.00912 -0.01178 -0.00663 0.00608 D18 0.00541 0.00179 0.00421 -0.00287 -0.00045 0.00495 D19 -3.13045 0.00289 0.00522 -0.00750 -0.00429 -3.13474 D20 1.38984 -0.00144 0.00256 -0.03626 -0.03310 1.35674 D21 -2.89440 -0.00287 -0.01898 -0.01815 -0.03843 -2.93283 D22 -0.84483 0.00676 0.03023 0.07602 0.10172 -0.74311 D23 -1.74647 -0.00041 0.00352 -0.04049 -0.03662 -1.78308 D24 0.25248 -0.00185 -0.01802 -0.02238 -0.04194 0.21053 D25 2.30205 0.00779 0.03118 0.07179 0.09821 2.40026 D26 0.83156 -0.00452 -0.02318 -0.08240 -0.10276 0.72880 D27 -1.28365 -0.00522 -0.02162 -0.08312 -0.09990 -1.38355 D28 2.93986 -0.00285 -0.01510 -0.04600 -0.05697 2.88289 D29 -1.37219 0.00240 0.00876 0.01910 0.02485 -1.34734 D30 2.79578 0.00171 0.01032 0.01838 0.02771 2.82349 D31 0.73611 0.00407 0.01684 0.05551 0.07064 0.80675 D32 2.94897 -0.00192 -0.00859 -0.02522 -0.03648 2.91249 D33 0.83375 -0.00261 -0.00703 -0.02594 -0.03361 0.80014 D34 -1.22592 -0.00024 -0.00051 0.01118 0.00932 -1.21660 D35 -0.05166 -0.00188 -0.00423 0.00187 0.00064 -0.05102 D36 2.11817 -0.00261 -0.00397 -0.03558 -0.03811 2.08006 D37 -2.16886 -0.00266 -0.01651 -0.02717 -0.04266 -2.21152 D38 2.10338 -0.00037 0.00208 -0.00156 0.00223 2.10560 D39 -2.00998 -0.00110 0.00234 -0.03901 -0.03652 -2.04650 D40 -0.01382 -0.00115 -0.01020 -0.03060 -0.04107 -0.05489 D41 -2.16632 -0.00012 0.00202 0.00665 0.01099 -2.15533 D42 0.00350 -0.00085 0.00228 -0.03080 -0.02775 -0.02425 D43 1.99966 -0.00090 -0.01026 -0.02239 -0.03230 1.96736 Item Value Threshold Converged? Maximum Force 0.048588 0.000450 NO RMS Force 0.008360 0.000300 NO Maximum Displacement 0.196202 0.001800 NO RMS Displacement 0.053895 0.001200 NO Predicted change in Energy=-1.082008D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063848 1.762441 -0.001419 2 1 0 -1.028657 1.745822 1.112848 3 1 0 -0.009828 1.784208 -0.327418 4 6 0 -1.817389 2.959797 -0.464948 5 1 0 -1.235609 3.824233 -0.812849 6 6 0 -3.152649 2.971004 -0.452736 7 1 0 -3.743638 3.800332 -0.776925 8 6 0 -3.887853 1.753400 0.045964 9 1 0 -3.843172 1.765701 1.153670 10 1 0 -4.978088 1.810153 -0.195950 11 6 0 -1.706137 0.446739 -0.479712 12 1 0 -1.338840 -0.387558 0.139856 13 1 0 -1.352305 0.246200 -1.507174 14 6 0 -3.250205 0.464994 -0.486605 15 1 0 -3.578228 0.296493 -1.527815 16 1 0 -3.624041 -0.402678 0.089479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114946 0.000000 3 H 1.103498 1.764611 0.000000 4 C 1.488739 2.141326 2.160602 0.000000 5 H 2.222365 2.840939 2.428968 1.098523 0.000000 6 C 2.455076 2.909204 3.361773 1.335363 2.129020 7 H 3.454806 3.894018 4.267101 2.124680 2.508401 8 C 2.824416 3.051770 3.896080 2.450152 3.472795 9 H 3.009797 2.814881 4.109560 2.854748 3.860588 10 H 3.919361 4.161141 4.970067 3.374027 4.294559 11 C 1.540251 2.163988 2.165521 2.515563 3.426345 12 H 2.172113 2.365213 2.588665 3.435052 4.319431 13 H 2.156268 3.036137 2.357867 2.943832 3.646646 14 C 2.588229 3.022258 3.502243 2.877059 3.930587 15 H 3.286487 3.946387 4.048176 3.365030 4.294647 16 H 3.354190 3.521271 4.244857 3.857152 4.938176 6 7 8 9 10 6 C 0.000000 7 H 1.068715 0.000000 8 C 1.507244 2.210854 0.000000 9 H 2.123703 2.806569 1.108675 0.000000 10 H 2.178472 2.412926 1.118193 1.763940 0.000000 11 C 2.909474 3.935267 2.596841 2.995749 3.555992 12 H 3.862772 4.915482 3.330162 3.454854 4.264601 13 H 3.431856 4.345525 3.333601 3.948847 4.160716 14 C 2.508136 3.384116 1.533041 2.175764 2.208962 15 H 2.913747 3.587211 2.166847 3.069060 2.454514 16 H 3.449338 4.293047 2.172593 2.425364 2.609891 11 12 13 14 15 11 C 0.000000 12 H 1.102190 0.000000 13 H 1.105030 1.764805 0.000000 14 C 1.544191 2.184631 2.165977 0.000000 15 H 2.150771 2.874702 2.226587 1.104586 0.000000 16 H 2.173440 2.285806 2.851513 1.106563 1.762549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.353712 0.408604 0.313293 2 1 0 1.376175 0.405034 1.428008 3 1 0 2.381205 0.661814 0.000481 4 6 0 0.360353 1.407345 -0.168474 5 1 0 0.741140 2.377629 -0.515323 6 6 0 -0.944300 1.122648 -0.173209 7 1 0 -1.699630 1.799101 -0.510903 8 6 0 -1.398612 -0.225351 0.325072 9 1 0 -1.373206 -0.198646 1.433134 10 1 0 -2.470884 -0.412480 0.068999 11 6 0 1.025332 -1.018729 -0.163423 12 1 0 1.559525 -1.748279 0.466830 13 1 0 1.429063 -1.140402 -1.184837 14 6 0 -0.484222 -1.342874 -0.189950 15 1 0 -0.752263 -1.584354 -1.233957 16 1 0 -0.664708 -2.269275 0.387707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6361576 4.5944336 2.5883868 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5638610483 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974224 -0.005430 0.005892 0.225440 Ang= -26.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.935724834761E-03 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0000 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 0.003546062 -0.006867205 0.005408906 2 1 -0.000416698 0.002450487 -0.001047234 3 1 0.001529431 0.001722398 -0.000859672 4 6 0.004081254 0.011165339 -0.004249309 5 1 -0.001564198 -0.005554562 0.002224406 6 6 -0.001776968 -0.009510197 0.002842686 7 1 -0.004297206 0.005761868 -0.002093293 8 6 -0.003394833 0.006305111 0.000320306 9 1 -0.000109689 -0.001263103 0.001870521 10 1 0.007214630 -0.002314255 -0.001178010 11 6 -0.002925006 0.003118338 -0.001054664 12 1 0.000030323 -0.000652873 0.000931625 13 1 0.000282312 -0.001191840 -0.001322725 14 6 0.001166997 -0.004739066 -0.000833233 15 1 -0.002541667 0.000676321 -0.001416917 16 1 -0.000824745 0.000893238 0.000456609 ------------------------------------------------------------------- Cartesian Forces: Max 0.011165339 RMS 0.003628621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007482541 RMS 0.001760154 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.39D-02 DEPred=-1.08D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 8.4853D-01 1.4256D+00 Trust test= 1.28D+00 RLast= 4.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00449 0.01486 0.01779 0.02008 0.02817 Eigenvalues --- 0.03066 0.03551 0.04143 0.04832 0.05110 Eigenvalues --- 0.05555 0.06161 0.06517 0.08005 0.08543 Eigenvalues --- 0.09094 0.09657 0.09993 0.10406 0.12019 Eigenvalues --- 0.12686 0.15911 0.16017 0.16929 0.20293 Eigenvalues --- 0.21816 0.27632 0.27944 0.31104 0.32521 Eigenvalues --- 0.32586 0.32854 0.32906 0.33046 0.33052 Eigenvalues --- 0.33144 0.33290 0.35518 0.36026 0.43576 Eigenvalues --- 0.55212 0.60899 RFO step: Lambda=-1.18168126D-03 EMin= 4.49168980D-03 Quartic linear search produced a step of -0.03248. Iteration 1 RMS(Cart)= 0.01194296 RMS(Int)= 0.00014186 Iteration 2 RMS(Cart)= 0.00011002 RMS(Int)= 0.00008836 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10694 -0.00110 0.00024 -0.00331 -0.00308 2.10387 R2 2.08531 0.00175 0.00036 0.00468 0.00504 2.09035 R3 2.81331 0.00427 -0.00315 0.01643 0.01329 2.82660 R4 2.91065 0.00268 0.00097 0.00889 0.00993 2.92059 R5 2.07591 -0.00590 0.00004 -0.01554 -0.01550 2.06041 R6 2.52347 0.00432 0.00063 0.00705 0.00763 2.53110 R7 2.01958 0.00748 0.00050 0.01928 0.01978 2.03936 R8 2.84828 -0.00231 0.00040 -0.00709 -0.00674 2.84154 R9 2.09509 0.00185 0.00037 0.00507 0.00544 2.10053 R10 2.11308 -0.00690 0.00008 -0.01974 -0.01966 2.09342 R11 2.89703 0.00034 -0.00282 0.00716 0.00430 2.90133 R12 2.08284 0.00103 0.00024 0.00264 0.00288 2.08572 R13 2.08820 0.00154 0.00017 0.00425 0.00443 2.09263 R14 2.91810 0.00021 0.00073 -0.00083 -0.00004 2.91806 R15 2.08737 0.00199 0.00034 0.00541 0.00575 2.09311 R16 2.09110 -0.00018 0.00023 -0.00071 -0.00049 2.09061 A1 1.83940 -0.00009 0.00014 0.00495 0.00479 1.84419 A2 1.91679 -0.00123 -0.00068 -0.01519 -0.01579 1.90100 A3 1.88680 0.00187 0.00036 0.01661 0.01696 1.90375 A4 1.95586 -0.00078 0.00162 -0.01325 -0.01165 1.94421 A5 1.90013 0.00159 0.00001 0.01136 0.01127 1.91140 A6 1.95980 -0.00118 -0.00139 -0.00284 -0.00424 1.95556 A7 2.05266 -0.00097 -0.00442 0.00054 -0.00386 2.04880 A8 2.10601 -0.00188 0.00426 -0.01479 -0.01056 2.09545 A9 2.12451 0.00285 0.00016 0.01425 0.01442 2.13894 A10 2.16119 -0.00006 0.00289 -0.00522 -0.00228 2.15891 A11 2.07600 0.00051 -0.00587 0.01294 0.00697 2.08298 A12 2.04599 -0.00045 0.00298 -0.00772 -0.00469 2.04130 A13 1.87754 0.00068 0.00054 0.01598 0.01671 1.89426 A14 1.94228 0.00012 -0.00050 -0.00120 -0.00203 1.94025 A15 1.94024 0.00165 0.00325 -0.00255 0.00070 1.94094 A16 1.82853 0.00121 0.00011 0.01186 0.01191 1.84043 A17 1.91734 -0.00058 0.00130 -0.00052 0.00085 1.91820 A18 1.95307 -0.00300 -0.00497 -0.02119 -0.02623 1.92684 A19 1.91036 -0.00064 -0.00006 -0.00603 -0.00605 1.90430 A20 1.88623 0.00018 0.00009 0.00864 0.00863 1.89486 A21 1.99134 0.00157 0.00023 0.00687 0.00716 1.99850 A22 1.85312 0.00017 -0.00020 -0.00207 -0.00224 1.85089 A23 1.92269 -0.00084 -0.00018 -0.00806 -0.00829 1.91440 A24 1.89460 -0.00051 0.00009 0.00046 0.00046 1.89506 A25 2.00897 -0.00138 -0.00235 -0.00646 -0.00881 2.00016 A26 1.90938 -0.00095 0.00211 -0.01362 -0.01142 1.89796 A27 1.91518 -0.00042 0.00013 -0.00904 -0.00887 1.90631 A28 1.87480 0.00199 0.00017 0.01756 0.01762 1.89242 A29 1.90309 0.00101 0.00004 0.00923 0.00921 1.91230 A30 1.84502 -0.00011 0.00003 0.00368 0.00353 1.84855 D1 1.75703 -0.00095 0.00069 -0.00776 -0.00698 1.75005 D2 -1.38382 -0.00096 0.00062 -0.00561 -0.00497 -1.38879 D3 -0.28109 0.00043 -0.00003 0.00384 0.00382 -0.27727 D4 2.86124 0.00041 -0.00010 0.00598 0.00583 2.86707 D5 -2.42622 -0.00019 -0.00016 0.00097 0.00088 -2.42535 D6 0.71611 -0.00021 -0.00023 0.00312 0.00289 0.71900 D7 -0.69717 -0.00084 -0.00083 0.00131 0.00039 -0.69678 D8 -2.70811 -0.00080 -0.00061 0.00223 0.00157 -2.70654 D9 1.46610 -0.00130 -0.00095 -0.00898 -0.01003 1.45607 D10 1.29260 0.00084 -0.00047 0.02154 0.02112 1.31372 D11 -0.71834 0.00088 -0.00026 0.02246 0.02231 -0.69604 D12 -2.82732 0.00038 -0.00059 0.01126 0.01071 -2.81661 D13 -2.81438 0.00017 0.00063 0.01084 0.01141 -2.80298 D14 1.45786 0.00021 0.00084 0.01177 0.01259 1.47045 D15 -0.65111 -0.00029 0.00051 0.00056 0.00099 -0.65012 D16 -3.13741 -0.00021 0.00009 -0.00243 -0.00223 -3.13964 D17 0.00608 -0.00042 0.00022 -0.00378 -0.00344 0.00264 D18 0.00495 -0.00023 0.00001 -0.00019 -0.00010 0.00485 D19 -3.13474 -0.00044 0.00014 -0.00153 -0.00131 -3.13605 D20 1.35674 -0.00028 0.00108 0.00286 0.00392 1.36066 D21 -2.93283 0.00162 0.00125 0.02549 0.02681 -2.90602 D22 -0.74311 -0.00097 -0.00330 -0.00511 -0.00831 -0.75142 D23 -1.78308 -0.00047 0.00119 0.00160 0.00280 -1.78029 D24 0.21053 0.00143 0.00136 0.02424 0.02568 0.23621 D25 2.40026 -0.00117 -0.00319 -0.00637 -0.00944 2.39081 D26 0.72880 0.00105 0.00334 0.00887 0.01208 0.74088 D27 -1.38355 0.00013 0.00324 0.00079 0.00384 -1.37971 D28 2.88289 0.00104 0.00185 0.00915 0.01084 2.89373 D29 -1.34734 -0.00045 -0.00081 -0.00905 -0.00976 -1.35709 D30 2.82349 -0.00138 -0.00090 -0.01713 -0.01799 2.80550 D31 0.80675 -0.00046 -0.00229 -0.00877 -0.01100 0.79576 D32 2.91249 0.00021 0.00118 -0.01068 -0.00936 2.90312 D33 0.80014 -0.00071 0.00109 -0.01876 -0.01760 0.78253 D34 -1.21660 0.00020 -0.00030 -0.01040 -0.01061 -1.22721 D35 -0.05102 0.00031 -0.00002 -0.00858 -0.00867 -0.05970 D36 2.08006 -0.00034 0.00124 -0.01726 -0.01614 2.06392 D37 -2.21152 0.00107 0.00139 0.00075 0.00218 -2.20934 D38 2.10560 -0.00003 -0.00007 -0.01776 -0.01788 2.08772 D39 -2.04650 -0.00067 0.00119 -0.02644 -0.02534 -2.07184 D40 -0.05489 0.00073 0.00133 -0.00843 -0.00703 -0.06192 D41 -2.15533 -0.00059 -0.00036 -0.02442 -0.02483 -2.18016 D42 -0.02425 -0.00123 0.00090 -0.03310 -0.03229 -0.05654 D43 1.96736 0.00017 0.00105 -0.01509 -0.01398 1.95338 Item Value Threshold Converged? Maximum Force 0.007483 0.000450 NO RMS Force 0.001760 0.000300 NO Maximum Displacement 0.040859 0.001800 NO RMS Displacement 0.011935 0.001200 NO Predicted change in Energy=-6.137448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056998 1.762660 -0.000143 2 1 0 -1.023983 1.767443 1.112677 3 1 0 -0.001771 1.794844 -0.330390 4 6 0 -1.812145 2.966027 -0.468106 5 1 0 -1.229762 3.819974 -0.815106 6 6 0 -3.151385 2.967598 -0.447433 7 1 0 -3.754215 3.801642 -0.772401 8 6 0 -3.882098 1.752275 0.052661 9 1 0 -3.846468 1.750879 1.163640 10 1 0 -4.957855 1.796857 -0.208028 11 6 0 -1.708395 0.446030 -0.480518 12 1 0 -1.350077 -0.385597 0.150508 13 1 0 -1.350130 0.228869 -1.505583 14 6 0 -3.252433 0.462342 -0.492130 15 1 0 -3.596354 0.310851 -1.534054 16 1 0 -3.636420 -0.401411 0.082672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113319 0.000000 3 H 1.106166 1.768646 0.000000 4 C 1.495771 2.134637 2.160576 0.000000 5 H 2.219584 2.823398 2.417450 1.090323 0.000000 6 C 2.457316 2.898301 3.362903 1.339400 2.134095 7 H 3.468258 3.891741 4.278253 2.135997 2.524880 8 C 2.825612 3.048390 3.899420 2.455421 3.473223 9 H 3.022528 2.822994 4.125016 2.877091 3.878626 10 H 3.906542 4.149756 4.957595 3.366020 4.284883 11 C 1.545507 2.180096 2.180459 2.522163 3.424111 12 H 2.173384 2.380691 2.608355 3.439415 4.316679 13 H 2.169053 3.054319 2.377274 2.963419 3.658864 14 C 2.598618 3.040507 3.516892 2.888503 3.933091 15 H 3.302872 3.967862 4.070881 3.371884 4.293202 16 H 3.368008 3.548192 4.266712 3.869234 4.941467 6 7 8 9 10 6 C 0.000000 7 H 1.079184 0.000000 8 C 1.503677 2.212914 0.000000 9 H 2.135205 2.821772 1.111551 0.000000 10 H 2.165937 2.405500 1.107791 1.766003 0.000000 11 C 2.905447 3.940902 2.591436 2.996205 3.529586 12 H 3.853072 4.915752 3.315298 3.438450 4.231751 13 H 3.444538 4.368283 3.340622 3.958911 4.142212 14 C 2.507692 3.388402 1.535318 2.180546 2.184057 15 H 2.904660 3.576403 2.162641 3.068189 2.412518 16 H 3.444777 4.290767 2.167861 2.417635 2.581293 11 12 13 14 15 11 C 0.000000 12 H 1.103716 0.000000 13 H 1.107372 1.766410 0.000000 14 C 1.544168 2.179666 2.168030 0.000000 15 H 2.166241 2.892844 2.247900 1.107626 0.000000 16 H 2.180051 2.287404 2.854283 1.106305 1.767123 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.411524 0.149145 0.313841 2 1 0 1.430117 0.164639 1.426897 3 1 0 2.469119 0.215472 -0.003487 4 6 0 0.620825 1.321231 -0.174357 5 1 0 1.177396 2.192062 -0.521760 6 6 0 -0.717806 1.276021 -0.170415 7 1 0 -1.345214 2.085594 -0.510400 8 6 0 -1.411931 0.040164 0.331473 9 1 0 -1.390486 0.049558 1.442778 10 1 0 -2.485167 0.044758 0.056987 11 6 0 0.812740 -1.193592 -0.162717 12 1 0 1.191806 -2.006694 0.480215 13 1 0 1.191457 -1.406853 -1.181229 14 6 0 -0.730650 -1.231529 -0.193746 15 1 0 -1.055712 -1.403928 -1.238470 16 1 0 -1.091532 -2.103246 0.383996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6063358 4.5999836 2.5840846 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4551630916 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995563 0.000509 -0.000483 0.094096 Ang= 10.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.166179706829E-02 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9999 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 0.000480175 -0.004161763 0.001183389 2 1 -0.000299792 0.000409390 -0.000998983 3 1 -0.000277400 0.000142077 -0.000375788 4 6 -0.002023628 0.004309468 -0.001890802 5 1 -0.000667639 -0.002626046 0.000997918 6 6 0.002074015 -0.003561288 0.001558147 7 1 -0.000963598 0.001847299 -0.000559815 8 6 -0.000683852 0.003437444 0.000671882 9 1 0.000316783 -0.000413033 -0.000209255 10 1 0.001256050 -0.000631850 -0.000630581 11 6 -0.001145298 0.003064523 0.000154133 12 1 0.000297374 -0.000170913 0.000501478 13 1 0.000074414 0.000095291 0.000226856 14 6 0.001826926 -0.002157536 -0.000522266 15 1 -0.000386334 0.000155699 -0.000025493 16 1 0.000121804 0.000261238 -0.000080818 ------------------------------------------------------------------- Cartesian Forces: Max 0.004309468 RMS 0.001542499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730936 RMS 0.000666215 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -7.26D-04 DEPred=-6.14D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.4270D+00 3.3584D-01 Trust test= 1.18D+00 RLast= 1.12D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.01471 0.01784 0.01991 0.02817 Eigenvalues --- 0.03054 0.03574 0.04181 0.04819 0.04975 Eigenvalues --- 0.05530 0.06047 0.06451 0.07978 0.08590 Eigenvalues --- 0.09012 0.09343 0.09963 0.10278 0.11993 Eigenvalues --- 0.12632 0.15696 0.16035 0.16628 0.19803 Eigenvalues --- 0.21778 0.26933 0.28229 0.29467 0.32239 Eigenvalues --- 0.32545 0.32811 0.32872 0.32970 0.33049 Eigenvalues --- 0.33092 0.34186 0.34427 0.36069 0.43906 Eigenvalues --- 0.56210 0.63188 RFO step: Lambda=-1.62407896D-04 EMin= 4.43111229D-03 Quartic linear search produced a step of 0.25009. Iteration 1 RMS(Cart)= 0.00690697 RMS(Int)= 0.00004313 Iteration 2 RMS(Cart)= 0.00004081 RMS(Int)= 0.00002300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10387 -0.00101 -0.00077 -0.00332 -0.00409 2.09977 R2 2.09035 -0.00015 0.00126 -0.00108 0.00018 2.09053 R3 2.82660 0.00139 0.00332 0.00477 0.00809 2.83468 R4 2.92059 -0.00261 0.00248 -0.01270 -0.01022 2.91037 R5 2.06041 -0.00273 -0.00388 -0.00747 -0.01134 2.04907 R6 2.53110 -0.00191 0.00191 -0.00491 -0.00301 2.52809 R7 2.03936 0.00213 0.00495 0.00502 0.00997 2.04933 R8 2.84154 -0.00147 -0.00169 -0.00460 -0.00628 2.83525 R9 2.10053 -0.00020 0.00136 -0.00132 0.00004 2.10057 R10 2.09342 -0.00110 -0.00492 -0.00151 -0.00643 2.08699 R11 2.90133 0.00106 0.00108 0.00564 0.00672 2.90805 R12 2.08572 0.00051 0.00072 0.00160 0.00233 2.08805 R13 2.09263 -0.00020 0.00111 -0.00131 -0.00020 2.09243 R14 2.91806 -0.00164 -0.00001 -0.00687 -0.00688 2.91117 R15 2.09311 0.00012 0.00144 -0.00015 0.00129 2.09440 R16 2.09061 -0.00029 -0.00012 -0.00093 -0.00105 2.08956 A1 1.84419 0.00021 0.00120 0.00336 0.00446 1.84865 A2 1.90100 -0.00041 -0.00395 -0.00185 -0.00579 1.89520 A3 1.90375 0.00032 0.00424 0.00139 0.00562 1.90938 A4 1.94421 -0.00013 -0.00291 -0.00236 -0.00527 1.93894 A5 1.91140 -0.00014 0.00282 -0.00236 0.00044 1.91184 A6 1.95556 0.00016 -0.00106 0.00197 0.00090 1.95646 A7 2.04880 -0.00078 -0.00097 -0.00411 -0.00507 2.04373 A8 2.09545 -0.00038 -0.00264 -0.00193 -0.00459 2.09085 A9 2.13894 0.00115 0.00361 0.00603 0.00965 2.14859 A10 2.15891 -0.00030 -0.00057 -0.00359 -0.00416 2.15474 A11 2.08298 0.00005 0.00174 0.00254 0.00427 2.08725 A12 2.04130 0.00026 -0.00117 0.00105 -0.00012 2.04118 A13 1.89426 0.00019 0.00418 0.00150 0.00567 1.89993 A14 1.94025 0.00010 -0.00051 0.00083 0.00023 1.94048 A15 1.94094 0.00033 0.00017 0.00028 0.00041 1.94135 A16 1.84043 0.00048 0.00298 0.00564 0.00858 1.84901 A17 1.91820 -0.00046 0.00021 -0.00355 -0.00336 1.91484 A18 1.92684 -0.00064 -0.00656 -0.00441 -0.01099 1.91586 A19 1.90430 -0.00042 -0.00151 -0.00363 -0.00514 1.89916 A20 1.89486 -0.00019 0.00216 -0.00260 -0.00046 1.89440 A21 1.99850 0.00056 0.00179 0.00290 0.00466 2.00316 A22 1.85089 0.00013 -0.00056 0.00070 0.00013 1.85102 A23 1.91440 0.00000 -0.00207 0.00125 -0.00081 1.91359 A24 1.89506 -0.00010 0.00012 0.00124 0.00133 1.89639 A25 2.00016 -0.00073 -0.00220 -0.00061 -0.00282 1.99733 A26 1.89796 -0.00008 -0.00286 -0.00138 -0.00421 1.89375 A27 1.90631 0.00026 -0.00222 0.00087 -0.00133 1.90498 A28 1.89242 0.00054 0.00441 0.00172 0.00611 1.89853 A29 1.91230 0.00016 0.00230 -0.00071 0.00156 1.91386 A30 1.84855 -0.00010 0.00088 0.00016 0.00098 1.84952 D1 1.75005 -0.00006 -0.00175 -0.00157 -0.00328 1.74677 D2 -1.38879 -0.00004 -0.00124 0.00137 0.00013 -1.38866 D3 -0.27727 0.00001 0.00096 -0.00319 -0.00223 -0.27950 D4 2.86707 0.00002 0.00146 -0.00025 0.00118 2.86825 D5 -2.42535 0.00017 0.00022 0.00019 0.00043 -2.42492 D6 0.71900 0.00019 0.00072 0.00313 0.00384 0.72284 D7 -0.69678 -0.00022 0.00010 0.00485 0.00493 -0.69186 D8 -2.70654 -0.00004 0.00039 0.00737 0.00774 -2.69880 D9 1.45607 -0.00014 -0.00251 0.00575 0.00321 1.45928 D10 1.31372 0.00013 0.00528 0.00834 0.01365 1.32737 D11 -0.69604 0.00031 0.00558 0.01086 0.01647 -0.67957 D12 -2.81661 0.00021 0.00268 0.00924 0.01193 -2.80468 D13 -2.80298 -0.00003 0.00285 0.00496 0.00782 -2.79516 D14 1.47045 0.00015 0.00315 0.00748 0.01064 1.48109 D15 -0.65012 0.00005 0.00025 0.00586 0.00610 -0.64402 D16 -3.13964 0.00004 -0.00056 -0.00429 -0.00485 3.13870 D17 0.00264 -0.00005 -0.00086 -0.00970 -0.01055 -0.00790 D18 0.00485 0.00006 -0.00003 -0.00119 -0.00119 0.00366 D19 -3.13605 -0.00003 -0.00033 -0.00659 -0.00689 3.14024 D20 1.36066 -0.00012 0.00098 0.00769 0.00868 1.36934 D21 -2.90602 0.00063 0.00670 0.01584 0.02258 -2.88345 D22 -0.75142 0.00011 -0.00208 0.01094 0.00887 -0.74255 D23 -1.78029 -0.00020 0.00070 0.00265 0.00334 -1.77695 D24 0.23621 0.00055 0.00642 0.01080 0.01724 0.25345 D25 2.39081 0.00003 -0.00236 0.00590 0.00354 2.39435 D26 0.74088 0.00017 0.00302 -0.00085 0.00215 0.74303 D27 -1.37971 0.00003 0.00096 -0.00163 -0.00069 -1.38040 D28 2.89373 0.00004 0.00271 -0.00154 0.00115 2.89488 D29 -1.35709 0.00002 -0.00244 -0.00056 -0.00299 -1.36009 D30 2.80550 -0.00012 -0.00450 -0.00134 -0.00584 2.79966 D31 0.79576 -0.00011 -0.00275 -0.00126 -0.00400 0.79176 D32 2.90312 0.00007 -0.00234 -0.00275 -0.00507 2.89805 D33 0.78253 -0.00007 -0.00440 -0.00353 -0.00791 0.77462 D34 -1.22721 -0.00005 -0.00265 -0.00345 -0.00608 -1.23328 D35 -0.05970 0.00012 -0.00217 -0.00587 -0.00803 -0.06773 D36 2.06392 -0.00007 -0.00404 -0.00678 -0.01084 2.05308 D37 -2.20934 0.00019 0.00055 -0.00603 -0.00545 -2.21479 D38 2.08772 -0.00003 -0.00447 -0.00759 -0.01206 2.07567 D39 -2.07184 -0.00022 -0.00634 -0.00850 -0.01486 -2.08670 D40 -0.06192 0.00004 -0.00176 -0.00774 -0.00948 -0.07139 D41 -2.18016 0.00007 -0.00621 -0.00539 -0.01159 -2.19176 D42 -0.05654 -0.00013 -0.00808 -0.00630 -0.01440 -0.07095 D43 1.95338 0.00014 -0.00350 -0.00554 -0.00902 1.94437 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.023679 0.001800 NO RMS Displacement 0.006904 0.001200 NO Predicted change in Energy=-1.112744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.057674 1.759721 -0.002591 2 1 0 -1.021392 1.773269 1.107887 3 1 0 -0.004979 1.793098 -0.341017 4 6 0 -1.813884 2.967547 -0.471046 5 1 0 -1.229360 3.812257 -0.818247 6 6 0 -3.151333 2.967876 -0.439952 7 1 0 -3.756643 3.808357 -0.761266 8 6 0 -3.881207 1.753879 0.054566 9 1 0 -3.849758 1.743537 1.165646 10 1 0 -4.950671 1.792565 -0.218242 11 6 0 -1.709962 0.447758 -0.477127 12 1 0 -1.353523 -0.379313 0.163038 13 1 0 -1.346258 0.223045 -1.498528 14 6 0 -3.250323 0.462161 -0.494596 15 1 0 -3.596647 0.317307 -1.537390 16 1 0 -3.636873 -0.401779 0.077130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111153 0.000000 3 H 1.106261 1.769975 0.000000 4 C 1.500049 2.132457 2.160643 0.000000 5 H 2.215328 2.812600 2.409121 1.084321 0.000000 6 C 2.456488 2.891287 3.359976 1.337810 2.133088 7 H 3.472310 3.888048 4.279354 2.136704 2.527928 8 C 2.824118 3.047688 3.896559 2.454197 3.468576 9 H 3.026677 2.829111 4.129748 2.884743 3.883545 10 H 3.899104 4.147074 4.947216 3.359155 4.276368 11 C 1.540101 2.177930 2.176105 2.521938 3.415728 12 H 2.165740 2.374165 2.606149 3.437363 4.306692 13 H 2.163905 3.049940 2.367262 2.967606 3.654982 14 C 2.594888 3.042217 3.511017 2.888056 3.925836 15 H 3.298872 3.968533 4.063170 3.367359 4.282043 16 H 3.366111 3.554438 4.264151 3.869901 4.935171 6 7 8 9 10 6 C 0.000000 7 H 1.084459 0.000000 8 C 1.500352 2.214042 0.000000 9 H 2.136528 2.825800 1.111573 0.000000 10 H 2.160586 2.404994 1.104389 1.769056 0.000000 11 C 2.903434 3.945031 2.589006 2.992737 3.518199 12 H 3.846998 4.915883 3.309299 3.426792 4.219230 13 H 3.451518 4.382691 3.343878 3.959448 4.134528 14 C 2.508266 3.394777 1.538873 2.181204 2.176588 15 H 2.903135 3.579860 2.163108 3.066692 2.397899 16 H 3.443501 4.294473 2.169578 2.415071 2.574579 11 12 13 14 15 11 C 0.000000 12 H 1.104946 0.000000 13 H 1.107265 1.767396 0.000000 14 C 1.540527 2.176789 2.165760 0.000000 15 H 2.168123 2.899714 2.252697 1.108306 0.000000 16 H 2.177590 2.285075 2.849564 1.105750 1.767873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.405048 0.193506 0.312313 2 1 0 1.424625 0.218847 1.423004 3 1 0 2.457648 0.296313 -0.012153 4 6 0 0.574444 1.342520 -0.177597 5 1 0 1.104482 2.222461 -0.524752 6 6 0 -0.760181 1.251185 -0.164586 7 1 0 -1.417130 2.045344 -0.501899 8 6 0 -1.411956 -0.005909 0.331357 9 1 0 -1.395569 -0.004728 1.442808 10 1 0 -2.477594 -0.043114 0.043770 11 6 0 0.851078 -1.164129 -0.158704 12 1 0 1.254343 -1.959337 0.493928 13 1 0 1.243733 -1.371887 -1.172950 14 6 0 -0.686241 -1.255780 -0.197123 15 1 0 -1.007046 -1.432852 -1.243102 16 1 0 -1.020643 -2.139409 0.377382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6168206 4.6010527 2.5866785 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5136458619 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.000049 0.000202 -0.016829 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.177369945996E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9999 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 0.000473902 0.000310669 0.000057938 2 1 -0.000020385 0.000113786 0.000000156 3 1 -0.000060004 0.000090524 -0.000059221 4 6 -0.000448454 0.000380239 -0.000023546 5 1 0.000364194 -0.000167113 0.000066000 6 6 -0.000076665 0.000041186 -0.000133888 7 1 0.000213493 -0.000009979 0.000196813 8 6 0.000147611 0.000250120 0.000621446 9 1 0.000136893 -0.000073318 -0.000412708 10 1 -0.000728148 -0.000043232 -0.000265826 11 6 -0.000161166 0.000137981 -0.000116355 12 1 0.000158405 -0.000445626 0.000131184 13 1 0.000058458 -0.000185395 -0.000089224 14 6 -0.000109627 -0.000480588 -0.000184159 15 1 0.000076446 0.000028121 0.000257222 16 1 -0.000024953 0.000052625 -0.000045833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728148 RMS 0.000247584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769272 RMS 0.000163879 Search for a local minimum. Step number 5 out of a maximum of 99 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 2 3 4 5 DE= -1.12D-04 DEPred=-1.11D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.4270D+00 2.0433D-01 Trust test= 1.01D+00 RLast= 6.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00431 0.01418 0.01784 0.01999 0.02818 Eigenvalues --- 0.03062 0.03583 0.04194 0.04792 0.05082 Eigenvalues --- 0.05499 0.05922 0.06368 0.07945 0.08659 Eigenvalues --- 0.08851 0.09219 0.09931 0.10280 0.11991 Eigenvalues --- 0.12653 0.15038 0.16030 0.16713 0.20043 Eigenvalues --- 0.21750 0.27709 0.29255 0.30282 0.32144 Eigenvalues --- 0.32564 0.32820 0.32918 0.32971 0.33055 Eigenvalues --- 0.33843 0.33968 0.34651 0.36139 0.44144 Eigenvalues --- 0.56010 0.63475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.92359804D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00540 -0.00540 Iteration 1 RMS(Cart)= 0.00261769 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09977 0.00000 -0.00002 -0.00025 -0.00027 2.09950 R2 2.09053 -0.00004 0.00000 -0.00009 -0.00009 2.09044 R3 2.83468 0.00006 0.00004 0.00042 0.00047 2.83515 R4 2.91037 0.00056 -0.00006 0.00142 0.00136 2.91173 R5 2.04907 0.00005 -0.00006 -0.00056 -0.00062 2.04845 R6 2.52809 0.00008 -0.00002 0.00001 0.00000 2.52809 R7 2.04933 -0.00019 0.00005 0.00008 0.00014 2.04947 R8 2.83525 0.00030 -0.00003 0.00052 0.00049 2.83574 R9 2.10057 -0.00041 0.00000 -0.00125 -0.00125 2.09932 R10 2.08699 0.00077 -0.00003 0.00183 0.00180 2.08879 R11 2.90805 0.00040 0.00004 0.00115 0.00118 2.90923 R12 2.08805 0.00046 0.00001 0.00151 0.00152 2.08957 R13 2.09243 0.00014 0.00000 0.00044 0.00044 2.09287 R14 2.91117 0.00028 -0.00004 0.00059 0.00055 2.91173 R15 2.09440 -0.00027 0.00001 -0.00075 -0.00074 2.09365 R16 2.08956 -0.00006 -0.00001 -0.00025 -0.00026 2.08931 A1 1.84865 0.00003 0.00002 0.00066 0.00068 1.84933 A2 1.89520 -0.00013 -0.00003 -0.00169 -0.00172 1.89348 A3 1.90938 0.00003 0.00003 0.00054 0.00057 1.90995 A4 1.93894 -0.00007 -0.00003 -0.00121 -0.00124 1.93770 A5 1.91184 0.00004 0.00000 0.00089 0.00089 1.91273 A6 1.95646 0.00010 0.00000 0.00080 0.00080 1.95726 A7 2.04373 -0.00043 -0.00003 -0.00325 -0.00328 2.04045 A8 2.09085 0.00004 -0.00002 0.00043 0.00040 2.09126 A9 2.14859 0.00039 0.00005 0.00282 0.00287 2.15146 A10 2.15474 -0.00015 -0.00002 -0.00149 -0.00151 2.15323 A11 2.08725 0.00003 0.00002 0.00118 0.00120 2.08845 A12 2.04118 0.00011 0.00000 0.00032 0.00032 2.04150 A13 1.89993 -0.00003 0.00003 -0.00017 -0.00014 1.89979 A14 1.94048 0.00005 0.00000 0.00082 0.00082 1.94130 A15 1.94135 0.00007 0.00000 0.00066 0.00066 1.94201 A16 1.84901 0.00009 0.00005 0.00153 0.00158 1.85058 A17 1.91484 -0.00016 -0.00002 -0.00205 -0.00207 1.91277 A18 1.91586 -0.00003 -0.00006 -0.00080 -0.00086 1.91500 A19 1.89916 0.00009 -0.00003 0.00071 0.00069 1.89985 A20 1.89440 0.00008 0.00000 0.00057 0.00057 1.89497 A21 2.00316 -0.00008 0.00003 0.00062 0.00064 2.00380 A22 1.85102 -0.00009 0.00000 -0.00167 -0.00167 1.84935 A23 1.91359 0.00003 0.00000 -0.00006 -0.00007 1.91352 A24 1.89639 -0.00003 0.00001 -0.00036 -0.00035 1.89604 A25 1.99733 -0.00002 -0.00002 0.00036 0.00034 1.99768 A26 1.89375 0.00001 -0.00002 -0.00057 -0.00059 1.89316 A27 1.90498 -0.00002 -0.00001 -0.00041 -0.00042 1.90456 A28 1.89853 -0.00003 0.00003 0.00015 0.00018 1.89871 A29 1.91386 0.00007 0.00001 0.00056 0.00057 1.91443 A30 1.84952 -0.00001 0.00001 -0.00014 -0.00013 1.84939 D1 1.74677 -0.00007 -0.00002 -0.00237 -0.00239 1.74438 D2 -1.38866 -0.00006 0.00000 -0.00182 -0.00182 -1.39048 D3 -0.27950 0.00001 -0.00001 -0.00149 -0.00150 -0.28100 D4 2.86825 0.00002 0.00001 -0.00093 -0.00093 2.86732 D5 -2.42492 -0.00006 0.00000 -0.00233 -0.00233 -2.42725 D6 0.72284 -0.00005 0.00002 -0.00178 -0.00176 0.72108 D7 -0.69186 -0.00005 0.00003 0.00192 0.00195 -0.68991 D8 -2.69880 -0.00003 0.00004 0.00322 0.00326 -2.69554 D9 1.45928 0.00000 0.00002 0.00284 0.00285 1.46213 D10 1.32737 0.00002 0.00007 0.00352 0.00359 1.33097 D11 -0.67957 0.00005 0.00009 0.00481 0.00490 -0.67466 D12 -2.80468 0.00008 0.00006 0.00443 0.00450 -2.80018 D13 -2.79516 0.00003 0.00004 0.00317 0.00321 -2.79195 D14 1.48109 0.00005 0.00006 0.00446 0.00452 1.48561 D15 -0.64402 0.00008 0.00003 0.00408 0.00412 -0.63991 D16 3.13870 -0.00008 -0.00003 -0.00418 -0.00421 3.13450 D17 -0.00790 -0.00003 -0.00006 -0.00228 -0.00234 -0.01024 D18 0.00366 -0.00007 -0.00001 -0.00357 -0.00357 0.00008 D19 3.14024 -0.00002 -0.00004 -0.00167 -0.00171 3.13853 D20 1.36934 -0.00008 0.00005 0.00170 0.00175 1.37108 D21 -2.88345 0.00004 0.00012 0.00393 0.00405 -2.87940 D22 -0.74255 0.00009 0.00005 0.00395 0.00400 -0.73855 D23 -1.77695 -0.00004 0.00002 0.00347 0.00349 -1.77345 D24 0.25345 0.00008 0.00009 0.00570 0.00580 0.25925 D25 2.39435 0.00013 0.00002 0.00572 0.00574 2.40010 D26 0.74303 -0.00012 0.00001 -0.00158 -0.00156 0.74147 D27 -1.38040 -0.00008 0.00000 -0.00159 -0.00159 -1.38200 D28 2.89488 -0.00006 0.00001 -0.00090 -0.00090 2.89398 D29 -1.36009 -0.00002 -0.00002 -0.00043 -0.00044 -1.36053 D30 2.79966 0.00002 -0.00003 -0.00044 -0.00047 2.79919 D31 0.79176 0.00004 -0.00002 0.00025 0.00022 0.79199 D32 2.89805 -0.00002 -0.00003 -0.00064 -0.00067 2.89738 D33 0.77462 0.00002 -0.00004 -0.00066 -0.00070 0.77392 D34 -1.23328 0.00004 -0.00003 0.00003 0.00000 -1.23329 D35 -0.06773 -0.00001 -0.00004 -0.00236 -0.00240 -0.07013 D36 2.05308 -0.00003 -0.00006 -0.00274 -0.00280 2.05028 D37 -2.21479 -0.00002 -0.00003 -0.00251 -0.00254 -2.21733 D38 2.07567 0.00007 -0.00007 -0.00102 -0.00109 2.07458 D39 -2.08670 0.00005 -0.00008 -0.00140 -0.00148 -2.08818 D40 -0.07139 0.00006 -0.00005 -0.00117 -0.00122 -0.07262 D41 -2.19176 -0.00004 -0.00006 -0.00325 -0.00331 -2.19507 D42 -0.07095 -0.00006 -0.00008 -0.00363 -0.00371 -0.07465 D43 1.94437 -0.00005 -0.00005 -0.00340 -0.00345 1.94092 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.011067 0.001800 NO RMS Displacement 0.002617 0.001200 NO Predicted change in Energy=-6.587979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056719 1.760454 -0.004087 2 1 0 -1.018284 1.776176 1.106146 3 1 0 -0.005036 1.795174 -0.345352 4 6 0 -1.814234 2.968340 -0.471067 5 1 0 -1.227739 3.811602 -0.817434 6 6 0 -3.151641 2.968564 -0.438337 7 1 0 -3.755997 3.811432 -0.755410 8 6 0 -3.882591 1.753819 0.053533 9 1 0 -3.851781 1.741521 1.163949 10 1 0 -4.952435 1.791702 -0.221741 11 6 0 -1.709888 0.447082 -0.475843 12 1 0 -1.353943 -0.379780 0.166255 13 1 0 -1.345542 0.218615 -1.496436 14 6 0 -3.250522 0.461589 -0.494815 15 1 0 -3.595908 0.316963 -1.537535 16 1 0 -3.638228 -0.401969 0.076441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111009 0.000000 3 H 1.106211 1.770277 0.000000 4 C 1.500296 2.131290 2.159935 0.000000 5 H 2.213141 2.808379 2.404963 1.083991 0.000000 6 C 2.456990 2.891095 3.359555 1.337807 2.134438 7 H 3.472333 3.886223 4.278218 2.135907 2.529019 8 C 2.826467 3.051680 3.898237 2.455274 3.470056 9 H 3.029363 2.834298 4.132592 2.886168 3.885449 10 H 3.901916 4.152237 4.948944 3.360796 4.278809 11 C 1.540822 2.178876 2.177361 2.523422 3.416014 12 H 2.167478 2.375754 2.609926 3.439180 4.307117 13 H 2.165131 3.050660 2.368014 2.971875 3.658480 14 C 2.596274 3.045342 3.511975 2.889168 3.926617 15 H 3.298880 3.970202 4.062114 3.367717 4.282437 16 H 3.368493 3.559314 4.266782 3.871137 4.935955 6 7 8 9 10 6 C 0.000000 7 H 1.084531 0.000000 8 C 1.500610 2.214539 0.000000 9 H 2.136154 2.824473 1.110912 0.000000 10 H 2.162124 2.407400 1.105340 1.770337 0.000000 11 C 2.904812 3.947603 2.590066 2.992022 3.519472 12 H 3.848202 4.917885 3.310440 3.425567 4.220784 13 H 3.455978 4.389504 3.346023 3.959561 4.136317 14 C 2.509561 3.397773 1.539499 2.179733 2.177217 15 H 2.904582 3.584502 2.162924 3.064776 2.397151 16 H 3.444163 4.296346 2.169715 2.413054 2.574538 11 12 13 14 15 11 C 0.000000 12 H 1.105752 0.000000 13 H 1.107499 1.767113 0.000000 14 C 1.540819 2.177597 2.165925 0.000000 15 H 2.168223 2.900821 2.252889 1.107914 0.000000 16 H 2.178164 2.286158 2.848767 1.105613 1.767364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.407856 0.180821 0.310979 2 1 0 1.429529 0.208570 1.421430 3 1 0 2.460392 0.274717 -0.016215 4 6 0 0.587035 1.337594 -0.177915 5 1 0 1.127563 2.211006 -0.524351 6 6 0 -0.748381 1.258949 -0.163450 7 1 0 -1.396898 2.061743 -0.496850 8 6 0 -1.413225 0.007452 0.330075 9 1 0 -1.397511 0.006782 1.440875 10 1 0 -2.479422 -0.020479 0.039869 11 6 0 0.840156 -1.173013 -0.156976 12 1 0 1.235160 -1.971669 0.497858 13 1 0 1.231812 -1.388497 -1.170251 14 6 0 -0.698221 -1.249884 -0.197118 15 1 0 -1.019623 -1.423878 -1.243015 16 1 0 -1.042321 -2.129808 0.377085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6136271 4.5989274 2.5837218 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4858629279 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000125 0.000057 0.004747 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178147078665E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9999 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 0.000050874 -0.000028736 -0.000153523 2 1 0.000025773 -0.000039352 0.000052714 3 1 -0.000070969 -0.000076373 -0.000045059 4 6 -0.000414617 -0.000128156 0.000088555 5 1 0.000174096 0.000131910 -0.000002481 6 6 -0.000103198 0.000054737 -0.000134244 7 1 0.000118873 -0.000108711 0.000119043 8 6 0.000253246 0.000063417 0.000212786 9 1 0.000003645 0.000041438 -0.000098164 10 1 -0.000206815 0.000047594 -0.000124326 11 6 -0.000010931 0.000142573 0.000071888 12 1 0.000018210 -0.000027746 0.000000052 13 1 0.000026697 -0.000036945 0.000031988 14 6 0.000037947 -0.000044702 -0.000090295 15 1 0.000071280 -0.000007176 0.000073021 16 1 0.000025889 0.000016227 -0.000001956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414617 RMS 0.000111678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232767 RMS 0.000058849 Search for a local minimum. Step number 6 out of a maximum of 99 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 2 3 4 5 6 DE= -7.77D-06 DEPred=-6.59D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.4270D+00 6.1902D-02 Trust test= 1.18D+00 RLast= 2.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00376 0.01231 0.01780 0.01989 0.02817 Eigenvalues --- 0.03041 0.03561 0.04196 0.04786 0.05053 Eigenvalues --- 0.05513 0.06001 0.06362 0.08096 0.08674 Eigenvalues --- 0.09067 0.09438 0.10119 0.10388 0.11971 Eigenvalues --- 0.12644 0.14425 0.16043 0.16664 0.20035 Eigenvalues --- 0.21705 0.27702 0.29327 0.30333 0.31913 Eigenvalues --- 0.32623 0.32737 0.32889 0.32982 0.33048 Eigenvalues --- 0.33096 0.34003 0.35733 0.38028 0.43669 Eigenvalues --- 0.55769 0.64291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.25845700D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21923 -0.21013 -0.00910 Iteration 1 RMS(Cart)= 0.00214462 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09950 0.00005 -0.00010 0.00020 0.00010 2.09961 R2 2.09044 -0.00006 -0.00002 -0.00016 -0.00018 2.09026 R3 2.83515 0.00006 0.00018 0.00008 0.00025 2.83540 R4 2.91173 -0.00017 0.00021 -0.00065 -0.00044 2.91129 R5 2.04845 0.00020 -0.00024 0.00062 0.00038 2.04883 R6 2.52809 -0.00013 -0.00003 -0.00018 -0.00021 2.52788 R7 2.04947 -0.00019 0.00012 -0.00052 -0.00040 2.04906 R8 2.83574 -0.00012 0.00005 -0.00056 -0.00051 2.83523 R9 2.09932 -0.00010 -0.00027 -0.00028 -0.00055 2.09877 R10 2.08879 0.00023 0.00034 0.00064 0.00097 2.08976 R11 2.90923 0.00009 0.00032 0.00010 0.00042 2.90965 R12 2.08957 0.00003 0.00036 0.00005 0.00041 2.08998 R13 2.09287 -0.00001 0.00010 -0.00002 0.00008 2.09295 R14 2.91173 -0.00007 0.00006 -0.00029 -0.00023 2.91150 R15 2.09365 -0.00009 -0.00015 -0.00027 -0.00042 2.09324 R16 2.08931 -0.00002 -0.00007 -0.00008 -0.00014 2.08916 A1 1.84933 0.00003 0.00019 0.00008 0.00027 1.84960 A2 1.89348 -0.00001 -0.00043 0.00015 -0.00028 1.89320 A3 1.90995 -0.00004 0.00018 -0.00065 -0.00047 1.90947 A4 1.93770 0.00005 -0.00032 0.00029 -0.00003 1.93767 A5 1.91273 -0.00007 0.00020 -0.00056 -0.00036 1.91237 A6 1.95726 0.00005 0.00018 0.00066 0.00084 1.95810 A7 2.04045 -0.00011 -0.00076 -0.00098 -0.00175 2.03871 A8 2.09126 0.00005 0.00005 0.00080 0.00084 2.09210 A9 2.15146 0.00005 0.00072 0.00018 0.00090 2.15236 A10 2.15323 0.00001 -0.00037 -0.00001 -0.00038 2.15286 A11 2.08845 -0.00006 0.00030 -0.00011 0.00019 2.08863 A12 2.04150 0.00005 0.00007 0.00013 0.00020 2.04169 A13 1.89979 -0.00002 0.00002 -0.00016 -0.00014 1.89964 A14 1.94130 -0.00005 0.00018 -0.00069 -0.00051 1.94079 A15 1.94201 0.00003 0.00015 0.00031 0.00046 1.94247 A16 1.85058 0.00002 0.00042 0.00034 0.00076 1.85134 A17 1.91277 -0.00001 -0.00048 0.00040 -0.00008 1.91269 A18 1.91500 0.00003 -0.00029 -0.00018 -0.00047 1.91453 A19 1.89985 0.00000 0.00010 -0.00006 0.00005 1.89990 A20 1.89497 0.00002 0.00012 0.00011 0.00023 1.89521 A21 2.00380 -0.00004 0.00018 0.00021 0.00039 2.00420 A22 1.84935 -0.00002 -0.00037 -0.00047 -0.00083 1.84851 A23 1.91352 0.00004 -0.00002 -0.00004 -0.00006 1.91346 A24 1.89604 0.00000 -0.00007 0.00018 0.00012 1.89615 A25 1.99768 0.00001 0.00005 0.00039 0.00044 1.99812 A26 1.89316 0.00002 -0.00017 0.00033 0.00017 1.89332 A27 1.90456 0.00000 -0.00010 -0.00021 -0.00031 1.90425 A28 1.89871 -0.00004 0.00010 -0.00041 -0.00032 1.89839 A29 1.91443 -0.00001 0.00014 -0.00019 -0.00005 1.91438 A30 1.84939 0.00001 -0.00002 0.00007 0.00005 1.84944 D1 1.74438 0.00001 -0.00055 -0.00167 -0.00222 1.74215 D2 -1.39048 0.00000 -0.00040 -0.00161 -0.00200 -1.39249 D3 -0.28100 -0.00005 -0.00035 -0.00201 -0.00236 -0.28336 D4 2.86732 -0.00005 -0.00019 -0.00195 -0.00214 2.86518 D5 -2.42725 -0.00002 -0.00051 -0.00197 -0.00247 -2.42972 D6 0.72108 -0.00002 -0.00035 -0.00190 -0.00226 0.71882 D7 -0.68991 0.00002 0.00047 0.00338 0.00386 -0.68605 D8 -2.69554 0.00004 0.00079 0.00391 0.00469 -2.69085 D9 1.46213 0.00005 0.00065 0.00344 0.00409 1.46623 D10 1.33097 -0.00001 0.00091 0.00280 0.00371 1.33467 D11 -0.67466 0.00001 0.00122 0.00332 0.00454 -0.67012 D12 -2.80018 0.00001 0.00109 0.00285 0.00395 -2.79623 D13 -2.79195 0.00003 0.00078 0.00321 0.00399 -2.78795 D14 1.48561 0.00004 0.00109 0.00374 0.00482 1.49043 D15 -0.63991 0.00005 0.00096 0.00327 0.00423 -0.63568 D16 3.13450 0.00001 -0.00097 -0.00138 -0.00234 3.13216 D17 -0.01024 0.00003 -0.00061 -0.00025 -0.00086 -0.01110 D18 0.00008 0.00000 -0.00079 -0.00130 -0.00210 -0.00201 D19 3.13853 0.00003 -0.00044 -0.00018 -0.00062 3.13791 D20 1.37108 0.00003 0.00046 0.00203 0.00249 1.37357 D21 -2.87940 0.00001 0.00109 0.00194 0.00304 -2.87636 D22 -0.73855 0.00003 0.00096 0.00144 0.00240 -0.73615 D23 -1.77345 0.00005 0.00080 0.00308 0.00388 -1.76958 D24 0.25925 0.00004 0.00143 0.00299 0.00442 0.26367 D25 2.40010 0.00006 0.00129 0.00249 0.00378 2.40388 D26 0.74147 0.00000 -0.00032 0.00013 -0.00020 0.74127 D27 -1.38200 0.00002 -0.00036 0.00015 -0.00021 -1.38220 D28 2.89398 0.00000 -0.00019 0.00000 -0.00019 2.89379 D29 -1.36053 0.00001 -0.00012 -0.00013 -0.00026 -1.36079 D30 2.79919 0.00003 -0.00016 -0.00011 -0.00027 2.79892 D31 0.79199 0.00001 0.00001 -0.00026 -0.00025 0.79174 D32 2.89738 -0.00003 -0.00019 -0.00067 -0.00086 2.89652 D33 0.77392 -0.00001 -0.00023 -0.00065 -0.00087 0.77305 D34 -1.23329 -0.00003 -0.00006 -0.00080 -0.00085 -1.23414 D35 -0.07013 0.00001 -0.00060 -0.00212 -0.00272 -0.07285 D36 2.05028 0.00002 -0.00071 -0.00173 -0.00244 2.04784 D37 -2.21733 0.00000 -0.00061 -0.00198 -0.00259 -2.21992 D38 2.07458 0.00001 -0.00035 -0.00207 -0.00242 2.07216 D39 -2.08818 0.00002 -0.00046 -0.00168 -0.00214 -2.09033 D40 -0.07262 0.00000 -0.00035 -0.00194 -0.00229 -0.07491 D41 -2.19507 0.00000 -0.00083 -0.00255 -0.00338 -2.19845 D42 -0.07465 0.00001 -0.00094 -0.00216 -0.00310 -0.07776 D43 1.94092 -0.00001 -0.00084 -0.00241 -0.00325 1.93766 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008382 0.001800 NO RMS Displacement 0.002144 0.001200 NO Predicted change in Energy=-1.569134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056224 1.760618 -0.005662 2 1 0 -1.015044 1.776660 1.104523 3 1 0 -0.005570 1.795280 -0.349787 4 6 0 -1.815026 2.968592 -0.470754 5 1 0 -1.227700 3.811826 -0.816412 6 6 0 -3.152301 2.968998 -0.437104 7 1 0 -3.756231 3.813078 -0.751015 8 6 0 -3.883245 1.753844 0.052938 9 1 0 -3.853902 1.741039 1.163098 10 1 0 -4.953021 1.791648 -0.224669 11 6 0 -1.709797 0.446744 -0.474685 12 1 0 -1.354693 -0.379029 0.169648 13 1 0 -1.344440 0.215009 -1.494223 14 6 0 -3.250288 0.461663 -0.495132 15 1 0 -3.594310 0.317150 -1.538085 16 1 0 -3.638696 -0.401837 0.075587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111064 0.000000 3 H 1.106118 1.770424 0.000000 4 C 1.500430 2.131237 2.159959 0.000000 5 H 2.212278 2.806620 2.403705 1.084193 0.000000 6 C 2.457613 2.892430 3.359635 1.337698 2.135023 7 H 3.472490 3.886403 4.277844 2.135411 2.529377 8 C 2.827637 3.054985 3.898752 2.455076 3.470300 9 H 3.032060 2.839686 4.135387 2.886759 3.886329 10 H 3.903070 4.156277 4.949034 3.360471 4.278936 11 C 1.540587 2.178361 2.176818 2.524045 3.416573 12 H 2.167466 2.374099 2.611047 3.439271 4.307169 13 H 2.165131 3.049711 2.366339 2.975090 3.661987 14 C 2.596302 3.047036 3.511104 2.888817 3.926534 15 H 3.297545 3.970663 4.059061 3.366778 4.281871 16 H 3.369270 3.562037 4.267068 3.870924 4.935942 6 7 8 9 10 6 C 0.000000 7 H 1.084317 0.000000 8 C 1.500340 2.214254 0.000000 9 H 2.135596 2.822537 1.110621 0.000000 10 H 2.161914 2.407390 1.105855 1.771022 0.000000 11 C 2.905855 3.949235 2.590516 2.992444 3.519911 12 H 3.848223 4.918208 3.310037 3.424570 4.220816 13 H 3.459815 4.394906 3.347724 3.960748 4.137562 14 C 2.509919 3.399035 1.539723 2.179651 2.177455 15 H 2.905138 3.587090 2.163083 3.064512 2.396936 16 H 3.444120 4.296813 2.169626 2.412657 2.574681 11 12 13 14 15 11 C 0.000000 12 H 1.105968 0.000000 13 H 1.107540 1.766763 0.000000 14 C 1.540699 2.177608 2.165936 0.000000 15 H 2.167718 2.901190 2.252615 1.107694 0.000000 16 H 2.177967 2.286053 2.847528 1.105538 1.767159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.405564 0.202248 0.309575 2 1 0 1.429351 0.231059 1.420011 3 1 0 2.455634 0.311803 -0.020345 4 6 0 0.566132 1.346409 -0.177806 5 1 0 1.094288 2.227856 -0.523607 6 6 0 -0.767841 1.247812 -0.162617 7 1 0 -1.428062 2.041928 -0.493121 8 6 0 -1.413730 -0.013908 0.329225 9 1 0 -1.399609 -0.014742 1.439756 10 1 0 -2.479230 -0.058083 0.036525 11 6 0 0.858040 -1.160600 -0.155471 12 1 0 1.264001 -1.952031 0.501794 13 1 0 1.254304 -1.373518 -1.167541 14 6 0 -0.678861 -1.260289 -0.197319 15 1 0 -0.996076 -1.439108 -1.243447 16 1 0 -1.010425 -2.145197 0.376455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6144900 4.5974469 2.5824870 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4800049504 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000073 0.000043 -0.007592 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178358694259E-02 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9999 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 -0.000064530 0.000011654 -0.000094649 2 1 0.000045207 -0.000000823 0.000042881 3 1 -0.000015872 -0.000036696 -0.000041982 4 6 -0.000070814 -0.000173566 0.000064473 5 1 0.000022498 0.000140880 0.000019581 6 6 0.000033750 0.000115886 -0.000101828 7 1 0.000024189 -0.000042232 0.000021832 8 6 0.000050298 -0.000128968 0.000019366 9 1 -0.000039446 0.000022859 0.000027993 10 1 0.000005224 0.000021255 -0.000017352 11 6 0.000018164 -0.000029566 0.000067432 12 1 -0.000017939 0.000045182 -0.000016733 13 1 -0.000000674 -0.000003968 0.000022163 14 6 -0.000004944 0.000077069 -0.000007850 15 1 0.000004665 0.000004255 -0.000023257 16 1 0.000010223 -0.000023222 0.000017930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173566 RMS 0.000055523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115515 RMS 0.000025086 Search for a local minimum. Step number 7 out of a maximum of 99 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 2 3 4 5 6 7 DE= -2.12D-06 DEPred=-1.57D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 1.4270D+00 5.6393D-02 Trust test= 1.35D+00 RLast= 1.88D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.01148 0.01770 0.01953 0.02768 Eigenvalues --- 0.03039 0.03499 0.04187 0.04881 0.05057 Eigenvalues --- 0.05544 0.06027 0.06474 0.08069 0.08656 Eigenvalues --- 0.09018 0.09423 0.10047 0.10255 0.11983 Eigenvalues --- 0.12649 0.16046 0.16458 0.16596 0.19908 Eigenvalues --- 0.21682 0.27700 0.29143 0.30318 0.32496 Eigenvalues --- 0.32655 0.32838 0.32943 0.32989 0.33068 Eigenvalues --- 0.33798 0.34742 0.37341 0.37618 0.44492 Eigenvalues --- 0.55557 0.64352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.90685078D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59507 -0.61777 0.01363 0.00907 Iteration 1 RMS(Cart)= 0.00247180 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09961 0.00004 0.00011 0.00008 0.00019 2.09980 R2 2.09026 0.00000 -0.00011 0.00002 -0.00008 2.09018 R3 2.83540 -0.00002 0.00007 -0.00006 0.00001 2.83541 R4 2.91129 -0.00005 -0.00020 0.00003 -0.00017 2.91111 R5 2.04883 0.00012 0.00034 0.00015 0.00049 2.04932 R6 2.52788 -0.00006 -0.00010 -0.00012 -0.00022 2.52767 R7 2.04906 -0.00005 -0.00033 0.00002 -0.00031 2.04875 R8 2.83523 0.00005 -0.00026 0.00035 0.00009 2.83532 R9 2.09877 0.00003 -0.00030 0.00007 -0.00023 2.09854 R10 2.08976 0.00000 0.00060 -0.00005 0.00054 2.09030 R11 2.90965 -0.00004 0.00016 -0.00013 0.00004 2.90969 R12 2.08998 -0.00005 0.00019 -0.00006 0.00013 2.09010 R13 2.09295 -0.00002 0.00004 -0.00004 0.00000 2.09295 R14 2.91150 -0.00003 -0.00009 -0.00004 -0.00013 2.91137 R15 2.09324 0.00002 -0.00024 0.00010 -0.00014 2.09310 R16 2.08916 0.00002 -0.00007 0.00009 0.00003 2.08919 A1 1.84960 0.00001 0.00010 -0.00003 0.00007 1.84967 A2 1.89320 0.00000 -0.00008 -0.00019 -0.00026 1.89294 A3 1.90947 -0.00001 -0.00034 0.00000 -0.00035 1.90913 A4 1.93767 0.00001 0.00006 -0.00024 -0.00018 1.93749 A5 1.91237 -0.00003 -0.00024 -0.00016 -0.00040 1.91198 A6 1.95810 0.00002 0.00047 0.00058 0.00105 1.95915 A7 2.03871 0.00004 -0.00092 0.00005 -0.00087 2.03784 A8 2.09210 0.00002 0.00053 0.00035 0.00088 2.09298 A9 2.15236 -0.00006 0.00038 -0.00040 -0.00002 2.15234 A10 2.15286 0.00002 -0.00015 -0.00014 -0.00030 2.15256 A11 2.08863 -0.00002 0.00005 0.00022 0.00027 2.08890 A12 2.04169 0.00001 0.00011 -0.00008 0.00003 2.04172 A13 1.89964 -0.00001 -0.00013 0.00024 0.00010 1.89975 A14 1.94079 -0.00002 -0.00032 -0.00025 -0.00058 1.94021 A15 1.94247 0.00000 0.00025 0.00012 0.00037 1.94284 A16 1.85134 -0.00001 0.00034 -0.00005 0.00028 1.85163 A17 1.91269 0.00002 0.00003 0.00023 0.00026 1.91295 A18 1.91453 0.00001 -0.00016 -0.00028 -0.00044 1.91410 A19 1.89990 0.00000 0.00006 -0.00009 -0.00003 1.89986 A20 1.89521 0.00000 0.00013 -0.00004 0.00009 1.89530 A21 2.00420 0.00000 0.00018 0.00036 0.00053 2.00473 A22 1.84851 0.00000 -0.00046 -0.00008 -0.00054 1.84798 A23 1.91346 0.00001 -0.00003 -0.00003 -0.00006 1.91340 A24 1.89615 -0.00001 0.00006 -0.00015 -0.00008 1.89607 A25 1.99812 0.00001 0.00028 0.00014 0.00041 1.99853 A26 1.89332 0.00001 0.00015 -0.00013 0.00002 1.89335 A27 1.90425 0.00000 -0.00016 0.00000 -0.00016 1.90409 A28 1.89839 -0.00001 -0.00025 0.00005 -0.00020 1.89819 A29 1.91438 -0.00001 -0.00006 -0.00014 -0.00020 1.91419 A30 1.84944 0.00001 0.00002 0.00009 0.00011 1.84955 D1 1.74215 -0.00003 -0.00124 -0.00207 -0.00331 1.73885 D2 -1.39249 -0.00003 -0.00115 -0.00183 -0.00298 -1.39547 D3 -0.28336 -0.00004 -0.00135 -0.00179 -0.00314 -0.28651 D4 2.86518 -0.00004 -0.00127 -0.00155 -0.00281 2.86237 D5 -2.42972 -0.00003 -0.00142 -0.00183 -0.00326 -2.43298 D6 0.71882 -0.00003 -0.00134 -0.00159 -0.00293 0.71589 D7 -0.68605 0.00001 0.00221 0.00282 0.00502 -0.68103 D8 -2.69085 0.00001 0.00265 0.00298 0.00563 -2.68522 D9 1.46623 0.00003 0.00234 0.00296 0.00530 1.47153 D10 1.33467 0.00000 0.00200 0.00269 0.00469 1.33937 D11 -0.67012 0.00000 0.00244 0.00285 0.00529 -0.66483 D12 -2.79623 0.00001 0.00214 0.00283 0.00497 -2.79127 D13 -2.78795 0.00001 0.00223 0.00268 0.00491 -2.78304 D14 1.49043 0.00001 0.00267 0.00284 0.00551 1.49595 D15 -0.63568 0.00002 0.00237 0.00282 0.00519 -0.63049 D16 3.13216 0.00002 -0.00125 0.00006 -0.00120 3.13096 D17 -0.01110 0.00002 -0.00036 -0.00038 -0.00075 -0.01185 D18 -0.00201 0.00001 -0.00116 0.00031 -0.00084 -0.00286 D19 3.13791 0.00002 -0.00027 -0.00013 -0.00039 3.13752 D20 1.37357 0.00003 0.00136 0.00163 0.00300 1.37657 D21 -2.87636 0.00000 0.00151 0.00156 0.00307 -2.87329 D22 -0.73615 0.00000 0.00126 0.00111 0.00237 -0.73379 D23 -1.76958 0.00003 0.00220 0.00122 0.00342 -1.76616 D24 0.26367 0.00000 0.00234 0.00115 0.00349 0.26716 D25 2.40388 0.00001 0.00209 0.00070 0.00279 2.40667 D26 0.74127 0.00000 -0.00010 0.00027 0.00017 0.74144 D27 -1.38220 0.00001 -0.00008 0.00022 0.00013 -1.38207 D28 2.89379 0.00000 -0.00010 0.00018 0.00008 2.89387 D29 -1.36079 -0.00001 -0.00012 -0.00025 -0.00037 -1.36116 D30 2.79892 0.00000 -0.00010 -0.00031 -0.00041 2.79852 D31 0.79174 -0.00001 -0.00012 -0.00035 -0.00046 0.79127 D32 2.89652 -0.00002 -0.00045 -0.00016 -0.00062 2.89591 D33 0.77305 -0.00001 -0.00043 -0.00022 -0.00065 0.77240 D34 -1.23414 -0.00002 -0.00045 -0.00026 -0.00071 -1.23485 D35 -0.07285 -0.00001 -0.00149 -0.00220 -0.00369 -0.07654 D36 2.04784 -0.00001 -0.00129 -0.00224 -0.00353 2.04431 D37 -2.21992 -0.00001 -0.00143 -0.00218 -0.00362 -2.22354 D38 2.07216 -0.00001 -0.00131 -0.00209 -0.00339 2.06877 D39 -2.09033 0.00000 -0.00111 -0.00213 -0.00324 -2.09356 D40 -0.07491 -0.00001 -0.00125 -0.00207 -0.00332 -0.07823 D41 -2.19845 0.00000 -0.00183 -0.00228 -0.00411 -2.20256 D42 -0.07776 0.00000 -0.00163 -0.00232 -0.00395 -0.08171 D43 1.93766 0.00000 -0.00177 -0.00226 -0.00404 1.93363 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010039 0.001800 NO RMS Displacement 0.002472 0.001200 NO Predicted change in Energy=-7.993475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055513 1.760814 -0.007437 2 1 0 -1.010674 1.777367 1.102699 3 1 0 -0.006066 1.795360 -0.355100 4 6 0 -1.815579 2.968883 -0.470226 5 1 0 -1.228219 3.812777 -0.815033 6 6 0 -3.152715 2.969470 -0.435644 7 1 0 -3.756340 3.814469 -0.747096 8 6 0 -3.883917 1.753625 0.052441 9 1 0 -3.856656 1.740158 1.162524 10 1 0 -4.953371 1.791533 -0.227525 11 6 0 -1.709800 0.446239 -0.473191 12 1 0 -1.355906 -0.378008 0.173872 13 1 0 -1.343372 0.210841 -1.491506 14 6 0 -3.250188 0.461785 -0.495597 15 1 0 -3.592701 0.317953 -1.539061 16 1 0 -3.639471 -0.401982 0.074148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111165 0.000000 3 H 1.106075 1.770519 0.000000 4 C 1.500434 2.131120 2.159802 0.000000 5 H 2.211920 2.804980 2.403158 1.084454 0.000000 6 C 2.458143 2.894123 3.359527 1.337584 2.135132 7 H 3.472616 3.887185 4.277268 2.135001 2.529034 8 C 2.829046 3.059269 3.899430 2.455209 3.470640 9 H 3.035727 2.846854 4.139236 2.888189 3.887822 10 H 3.904187 4.161075 4.948950 3.360178 4.278709 11 C 1.540495 2.178097 2.176415 2.524863 3.417946 12 H 2.167411 2.372245 2.612548 3.439163 4.307774 13 H 2.165119 3.048703 2.364425 2.978723 3.666718 14 C 2.596608 3.049710 3.510340 2.888648 3.926773 15 H 3.296215 3.971856 4.055668 3.365709 4.281212 16 H 3.370635 3.566238 4.267809 3.871131 4.936494 6 7 8 9 10 6 C 0.000000 7 H 1.084154 0.000000 8 C 1.500386 2.214184 0.000000 9 H 2.135622 2.821255 1.110500 0.000000 10 H 2.161760 2.407303 1.106141 1.771343 0.000000 11 C 2.906907 3.950738 2.590817 2.993123 3.520074 12 H 3.847810 4.918042 3.308995 3.423129 4.220163 13 H 3.463900 4.400307 3.349377 3.962232 4.138638 14 C 2.510294 3.399990 1.539743 2.179772 2.177365 15 H 2.905452 3.588817 2.163062 3.064457 2.396453 16 H 3.444344 4.297273 2.169532 2.412570 2.574654 11 12 13 14 15 11 C 0.000000 12 H 1.106036 0.000000 13 H 1.107541 1.766461 0.000000 14 C 1.540630 2.177556 2.165815 0.000000 15 H 2.167453 2.902025 2.252380 1.107618 0.000000 16 H 2.177772 2.285867 2.845856 1.105552 1.767183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.404632 0.213998 0.307886 2 1 0 1.431630 0.244030 1.418316 3 1 0 2.452678 0.331823 -0.025460 4 6 0 0.554643 1.351175 -0.177553 5 1 0 1.075591 2.237510 -0.522607 6 6 0 -0.778372 1.241879 -0.161599 7 1 0 -1.444824 2.031469 -0.489898 8 6 0 -1.414165 -0.025710 0.328446 9 1 0 -1.402214 -0.027045 1.438881 10 1 0 -2.478880 -0.078543 0.033250 11 6 0 0.867633 -1.154100 -0.153704 12 1 0 1.278584 -1.940613 0.506471 13 1 0 1.267117 -1.367519 -1.164402 14 6 0 -0.668317 -1.265741 -0.197711 15 1 0 -0.982455 -1.446553 -1.244345 16 1 0 -0.993553 -2.153565 0.375206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6145202 4.5961969 2.5810119 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4709993013 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000059 0.000029 -0.004115 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178476513179E-02 A.U. after 9 cycles NFock= 8 Conv=0.92D-08 -V/T= 0.9999 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 -0.000123500 0.000012969 -0.000020845 2 1 0.000047529 0.000022527 0.000009160 3 1 0.000022641 -0.000012107 -0.000038131 4 6 0.000156118 -0.000139519 0.000020740 5 1 -0.000062397 0.000084198 0.000053322 6 6 0.000021567 -0.000005754 -0.000043680 7 1 -0.000050304 0.000010015 -0.000024228 8 6 -0.000036170 -0.000104466 -0.000097069 9 1 -0.000032848 0.000017033 0.000056449 10 1 0.000107561 0.000011957 0.000048267 11 6 0.000019555 -0.000076746 0.000047533 12 1 -0.000030866 0.000069018 -0.000004833 13 1 -0.000008785 0.000012082 0.000002066 14 6 -0.000007367 0.000121189 0.000040418 15 1 -0.000024365 0.000008108 -0.000058492 16 1 0.000001632 -0.000030502 0.000009324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156118 RMS 0.000057871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115800 RMS 0.000028756 Search for a local minimum. Step number 8 out of a maximum of 99 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 2 3 4 5 6 7 8 DE= -1.18D-06 DEPred=-7.99D-07 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.4270D+00 6.6079D-02 Trust test= 1.47D+00 RLast= 2.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.01185 0.01734 0.01944 0.02650 Eigenvalues --- 0.03056 0.03473 0.04190 0.04892 0.05096 Eigenvalues --- 0.05512 0.05982 0.06413 0.08222 0.08652 Eigenvalues --- 0.08957 0.09334 0.10103 0.10289 0.11998 Eigenvalues --- 0.12679 0.15990 0.16134 0.16976 0.20396 Eigenvalues --- 0.21782 0.27730 0.29314 0.30470 0.32516 Eigenvalues --- 0.32679 0.32846 0.32952 0.32990 0.33076 Eigenvalues --- 0.33946 0.35195 0.37175 0.39780 0.46124 Eigenvalues --- 0.59394 0.64420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.76803459D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.23756 -1.53635 0.23454 0.06561 -0.00136 Iteration 1 RMS(Cart)= 0.00327844 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09980 0.00001 0.00022 -0.00003 0.00018 2.09998 R2 2.09018 0.00003 -0.00004 0.00012 0.00008 2.09026 R3 2.83541 -0.00007 -0.00009 -0.00011 -0.00020 2.83521 R4 2.91111 -0.00002 -0.00018 0.00011 -0.00007 2.91104 R5 2.04932 0.00001 0.00052 -0.00007 0.00045 2.04977 R6 2.52767 0.00003 -0.00021 0.00012 -0.00009 2.52758 R7 2.04875 0.00004 -0.00026 0.00015 -0.00011 2.04864 R8 2.83532 -0.00001 0.00022 -0.00032 -0.00009 2.83523 R9 2.09854 0.00006 -0.00004 -0.00007 -0.00011 2.09843 R10 2.09030 -0.00012 0.00026 -0.00008 0.00017 2.09048 R11 2.90969 -0.00010 -0.00015 -0.00011 -0.00026 2.90943 R12 2.09010 -0.00006 -0.00006 0.00002 -0.00003 2.09007 R13 2.09295 -0.00001 -0.00005 0.00006 0.00001 2.09296 R14 2.91137 -0.00001 -0.00014 0.00004 -0.00010 2.91127 R15 2.09310 0.00006 0.00000 0.00007 0.00007 2.09317 R16 2.08919 0.00003 0.00009 0.00003 0.00012 2.08931 A1 1.84967 -0.00001 -0.00003 -0.00007 -0.00010 1.84958 A2 1.89294 0.00000 -0.00014 -0.00021 -0.00035 1.89259 A3 1.90913 0.00001 -0.00032 0.00014 -0.00017 1.90895 A4 1.93749 0.00000 -0.00014 -0.00021 -0.00034 1.93715 A5 1.91198 0.00000 -0.00044 -0.00002 -0.00045 1.91152 A6 1.95915 -0.00001 0.00100 0.00034 0.00133 1.96048 A7 2.03784 0.00009 -0.00035 0.00002 -0.00032 2.03752 A8 2.09298 -0.00001 0.00081 0.00021 0.00101 2.09399 A9 2.15234 -0.00008 -0.00046 -0.00023 -0.00069 2.15165 A10 2.15256 0.00003 -0.00016 0.00006 -0.00010 2.15247 A11 2.08890 0.00001 0.00020 0.00025 0.00045 2.08935 A12 2.04172 -0.00004 -0.00004 -0.00031 -0.00036 2.04137 A13 1.89975 0.00000 0.00019 -0.00003 0.00015 1.89990 A14 1.94021 0.00000 -0.00061 -0.00011 -0.00072 1.93949 A15 1.94284 -0.00001 0.00028 -0.00007 0.00021 1.94305 A16 1.85163 -0.00002 0.00004 -0.00006 -0.00002 1.85161 A17 1.91295 0.00003 0.00048 0.00007 0.00054 1.91349 A18 1.91410 0.00001 -0.00036 0.00021 -0.00015 1.91395 A19 1.89986 -0.00001 -0.00011 -0.00022 -0.00032 1.89955 A20 1.89530 -0.00001 0.00000 0.00007 0.00008 1.89537 A21 2.00473 0.00001 0.00051 0.00022 0.00072 2.00545 A22 1.84798 0.00002 -0.00031 0.00011 -0.00020 1.84778 A23 1.91340 0.00000 -0.00005 -0.00015 -0.00020 1.91320 A24 1.89607 -0.00001 -0.00011 -0.00004 -0.00015 1.89592 A25 1.99853 0.00001 0.00035 0.00009 0.00044 1.99896 A26 1.89335 -0.00001 0.00001 -0.00009 -0.00007 1.89327 A27 1.90409 0.00000 -0.00009 0.00006 -0.00003 1.90406 A28 1.89819 0.00000 -0.00016 0.00014 -0.00001 1.89818 A29 1.91419 -0.00001 -0.00026 -0.00017 -0.00043 1.91375 A30 1.84955 0.00000 0.00013 -0.00004 0.00009 1.84964 D1 1.73885 -0.00004 -0.00328 -0.00215 -0.00543 1.73341 D2 -1.39547 -0.00003 -0.00297 -0.00163 -0.00460 -1.40007 D3 -0.28651 -0.00003 -0.00309 -0.00183 -0.00492 -0.29143 D4 2.86237 -0.00003 -0.00278 -0.00131 -0.00409 2.85828 D5 -2.43298 -0.00003 -0.00314 -0.00189 -0.00504 -2.43802 D6 0.71589 -0.00002 -0.00283 -0.00137 -0.00421 0.71168 D7 -0.68103 0.00001 0.00495 0.00239 0.00733 -0.67370 D8 -2.68522 0.00000 0.00536 0.00233 0.00770 -2.67752 D9 1.47153 0.00001 0.00516 0.00218 0.00734 1.47886 D10 1.33937 0.00001 0.00449 0.00238 0.00687 1.34623 D11 -0.66483 0.00000 0.00490 0.00233 0.00723 -0.65760 D12 -2.79127 0.00001 0.00470 0.00217 0.00687 -2.78440 D13 -2.78304 0.00000 0.00469 0.00233 0.00702 -2.77602 D14 1.49595 0.00000 0.00511 0.00228 0.00739 1.50334 D15 -0.63049 0.00000 0.00490 0.00213 0.00703 -0.62346 D16 3.13096 0.00001 -0.00052 -0.00038 -0.00090 3.13006 D17 -0.01185 0.00001 -0.00053 0.00018 -0.00035 -0.01220 D18 -0.00286 0.00002 -0.00019 0.00017 -0.00002 -0.00287 D19 3.13752 0.00002 -0.00020 0.00074 0.00053 3.13805 D20 1.37657 0.00001 0.00286 0.00029 0.00315 1.37972 D21 -2.87329 -0.00002 0.00267 0.00013 0.00280 -2.87049 D22 -0.73379 -0.00002 0.00197 0.00027 0.00224 -0.73154 D23 -1.76616 0.00002 0.00285 0.00082 0.00367 -1.76250 D24 0.26716 -0.00001 0.00265 0.00066 0.00331 0.27048 D25 2.40667 -0.00001 0.00196 0.00080 0.00276 2.40942 D26 0.74144 0.00001 0.00037 0.00054 0.00091 0.74235 D27 -1.38207 0.00000 0.00033 0.00036 0.00069 -1.38138 D28 2.89387 0.00000 0.00021 0.00042 0.00063 2.89450 D29 -1.36116 0.00000 -0.00036 0.00058 0.00022 -1.36094 D30 2.79852 -0.00001 -0.00040 0.00040 0.00000 2.79852 D31 0.79127 -0.00001 -0.00052 0.00047 -0.00005 0.79122 D32 2.89591 0.00000 -0.00047 0.00049 0.00002 2.89593 D33 0.77240 0.00000 -0.00051 0.00031 -0.00020 0.77220 D34 -1.23485 -0.00001 -0.00063 0.00038 -0.00025 -1.23510 D35 -0.07654 -0.00001 -0.00361 -0.00173 -0.00534 -0.08188 D36 2.04431 -0.00001 -0.00348 -0.00167 -0.00515 2.03916 D37 -2.22354 -0.00001 -0.00355 -0.00174 -0.00528 -2.22882 D38 2.06877 -0.00001 -0.00342 -0.00197 -0.00539 2.06337 D39 -2.09356 -0.00002 -0.00329 -0.00191 -0.00520 -2.09877 D40 -0.07823 -0.00002 -0.00336 -0.00198 -0.00534 -0.08357 D41 -2.20256 0.00000 -0.00388 -0.00194 -0.00582 -2.20838 D42 -0.08171 0.00000 -0.00374 -0.00189 -0.00563 -0.08734 D43 1.93363 0.00000 -0.00381 -0.00195 -0.00577 1.92786 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.013257 0.001800 NO RMS Displacement 0.003278 0.001200 NO Predicted change in Energy=-5.997831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054507 1.761000 -0.009710 2 1 0 -1.004584 1.778454 1.100291 3 1 0 -0.006591 1.795397 -0.362115 4 6 0 -1.816075 2.969137 -0.469502 5 1 0 -1.229390 3.814472 -0.812668 6 6 0 -3.153142 2.969726 -0.434022 7 1 0 -3.756796 3.815605 -0.742818 8 6 0 -3.884654 1.753245 0.051852 9 1 0 -3.859745 1.739011 1.161924 10 1 0 -4.953600 1.791614 -0.230348 11 6 0 -1.709883 0.445499 -0.471171 12 1 0 -1.357990 -0.376373 0.179961 13 1 0 -1.341922 0.205194 -1.487794 14 6 0 -3.250163 0.462062 -0.496465 15 1 0 -3.590797 0.319575 -1.540768 16 1 0 -3.640648 -0.402336 0.071620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111261 0.000000 3 H 1.106119 1.770567 0.000000 4 C 1.500330 2.130844 2.159498 0.000000 5 H 2.211803 2.802734 2.403102 1.084690 0.000000 6 C 2.458725 2.896472 3.359315 1.337537 2.134898 7 H 3.472926 3.888664 4.276706 2.134855 2.528371 8 C 2.830828 3.065072 3.900323 2.455448 3.470804 9 H 3.040160 2.856099 4.143992 2.889870 3.889128 10 H 3.905451 4.167193 4.948764 3.359735 4.277942 11 C 1.540457 2.178006 2.176079 2.525872 3.420157 12 H 2.167127 2.369638 2.614710 3.438617 4.308716 13 H 2.165149 3.047479 2.361992 2.983474 3.673601 14 C 2.597129 3.053710 3.509500 2.888384 3.927106 15 H 3.294634 3.973917 4.051395 3.364138 4.280266 16 H 3.372649 3.572512 4.269019 3.871526 4.937368 6 7 8 9 10 6 C 0.000000 7 H 1.084096 0.000000 8 C 1.500337 2.213860 0.000000 9 H 2.135648 2.819731 1.110443 0.000000 10 H 2.161269 2.406555 1.106234 1.771357 0.000000 11 C 2.907937 3.952374 2.591020 2.993673 3.520187 12 H 3.846547 4.917161 3.306920 3.420216 4.218641 13 H 3.468946 4.407003 3.351486 3.963966 4.140303 14 C 2.510318 3.400532 1.539606 2.180010 2.177206 15 H 2.905121 3.589778 2.162915 3.064584 2.396108 16 H 3.444436 4.297421 2.169438 2.412909 2.574576 11 12 13 14 15 11 C 0.000000 12 H 1.106018 0.000000 13 H 1.107548 1.766319 0.000000 14 C 1.540576 2.177348 2.165663 0.000000 15 H 2.167424 2.903563 2.252405 1.107656 0.000000 16 H 2.177453 2.285375 2.843415 1.105614 1.767325 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.404314 0.223288 0.305609 2 1 0 1.436019 0.255123 1.415961 3 1 0 2.450173 0.347368 -0.032449 4 6 0 0.545596 1.354870 -0.177211 5 1 0 1.060096 2.245804 -0.520837 6 6 0 -0.786642 1.237114 -0.160433 7 1 0 -1.458226 2.023259 -0.486338 8 6 0 -1.414614 -0.035052 0.327682 9 1 0 -1.405015 -0.036999 1.438081 10 1 0 -2.478449 -0.094252 0.030187 11 6 0 0.875001 -1.149298 -0.151384 12 1 0 1.288635 -1.930786 0.513040 13 1 0 1.277851 -1.365165 -1.160233 14 6 0 -0.660142 -1.269728 -0.198375 15 1 0 -0.971278 -1.451304 -1.245813 16 1 0 -0.980884 -2.160206 0.373076 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6143192 4.5952343 2.5793497 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4613061540 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000080 -0.000001 -0.003205 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178592568420E-02 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 0.9999 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 -0.000121268 0.000017330 0.000029938 2 1 0.000037321 0.000028946 -0.000022018 3 1 0.000032648 0.000002634 -0.000027193 4 6 0.000199497 -0.000036957 -0.000025244 5 1 -0.000086484 0.000002373 0.000064835 6 6 0.000060278 -0.000050309 0.000008524 7 1 -0.000064012 0.000047028 -0.000057238 8 6 -0.000089123 -0.000064040 -0.000134258 9 1 -0.000003221 -0.000000452 0.000062636 10 1 0.000106296 -0.000020132 0.000078847 11 6 0.000008051 -0.000062157 0.000026573 12 1 -0.000023343 0.000044390 0.000010675 13 1 -0.000014332 0.000020453 -0.000003451 14 6 -0.000009896 0.000080190 0.000050074 15 1 -0.000018942 0.000013029 -0.000048608 16 1 -0.000013471 -0.000022329 -0.000014092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199497 RMS 0.000058162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123525 RMS 0.000029062 Search for a local minimum. Step number 9 out of a maximum of 99 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 2 3 4 5 6 7 8 9 DE= -1.16D-06 DEPred=-6.00D-07 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 1.4270D+00 9.1606D-02 Trust test= 1.93D+00 RLast= 3.05D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.01341 0.01667 0.01921 0.02500 Eigenvalues --- 0.03044 0.03502 0.04227 0.04801 0.05066 Eigenvalues --- 0.05494 0.05982 0.06350 0.08246 0.08705 Eigenvalues --- 0.08958 0.09332 0.10168 0.10371 0.12007 Eigenvalues --- 0.12723 0.14823 0.16082 0.16813 0.20551 Eigenvalues --- 0.21774 0.27741 0.29755 0.30757 0.32599 Eigenvalues --- 0.32699 0.32861 0.32977 0.32988 0.33085 Eigenvalues --- 0.33948 0.35033 0.35608 0.40486 0.44493 Eigenvalues --- 0.59310 0.64604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.60439536D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.21472 -1.42690 -0.13043 0.38301 -0.04040 Iteration 1 RMS(Cart)= 0.00361124 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09998 -0.00002 0.00013 -0.00007 0.00006 2.10004 R2 2.09026 0.00004 0.00018 0.00005 0.00023 2.09049 R3 2.83521 -0.00007 -0.00031 -0.00002 -0.00033 2.83488 R4 2.91104 0.00001 0.00016 -0.00011 0.00005 2.91109 R5 2.04977 -0.00007 0.00028 -0.00013 0.00015 2.04992 R6 2.52758 0.00004 0.00001 -0.00003 -0.00002 2.52756 R7 2.04864 0.00009 0.00008 0.00013 0.00020 2.04885 R8 2.83523 0.00002 0.00006 -0.00003 0.00003 2.83526 R9 2.09843 0.00006 0.00006 0.00005 0.00011 2.09854 R10 2.09048 -0.00012 -0.00016 -0.00001 -0.00017 2.09031 R11 2.90943 -0.00009 -0.00042 -0.00005 -0.00047 2.90896 R12 2.09007 -0.00003 -0.00015 0.00006 -0.00008 2.08999 R13 2.09296 -0.00001 0.00001 -0.00002 -0.00001 2.09295 R14 2.91127 -0.00001 0.00001 -0.00011 -0.00011 2.91116 R15 2.09317 0.00005 0.00023 -0.00004 0.00019 2.09336 R16 2.08931 0.00001 0.00018 -0.00004 0.00014 2.08945 A1 1.84958 -0.00001 -0.00020 -0.00007 -0.00026 1.84932 A2 1.89259 0.00000 -0.00034 0.00000 -0.00033 1.89226 A3 1.90895 0.00002 0.00005 0.00006 0.00011 1.90906 A4 1.93715 -0.00001 -0.00042 -0.00008 -0.00050 1.93665 A5 1.91152 0.00001 -0.00031 -0.00022 -0.00053 1.91100 A6 1.96048 -0.00001 0.00114 0.00029 0.00142 1.96190 A7 2.03752 0.00007 0.00026 -0.00014 0.00012 2.03764 A8 2.09399 -0.00002 0.00077 0.00008 0.00084 2.09482 A9 2.15165 -0.00005 -0.00103 0.00006 -0.00097 2.15068 A10 2.15247 0.00001 0.00002 -0.00012 -0.00010 2.15236 A11 2.08935 0.00002 0.00048 0.00009 0.00056 2.08991 A12 2.04137 -0.00003 -0.00049 0.00003 -0.00046 2.04091 A13 1.89990 0.00000 0.00021 0.00003 0.00024 1.90014 A14 1.93949 0.00002 -0.00055 0.00021 -0.00034 1.93915 A15 1.94305 -0.00002 0.00004 -0.00010 -0.00006 1.94299 A16 1.85161 -0.00002 -0.00028 0.00001 -0.00028 1.85133 A17 1.91349 0.00001 0.00055 -0.00012 0.00043 1.91392 A18 1.91395 -0.00001 0.00004 -0.00003 0.00001 1.91396 A19 1.89955 -0.00001 -0.00037 -0.00007 -0.00044 1.89911 A20 1.89537 -0.00002 0.00002 -0.00009 -0.00007 1.89531 A21 2.00545 0.00003 0.00065 0.00022 0.00087 2.00632 A22 1.84778 0.00002 0.00009 0.00009 0.00017 1.84795 A23 1.91320 -0.00001 -0.00021 -0.00006 -0.00027 1.91293 A24 1.89592 -0.00001 -0.00022 -0.00010 -0.00031 1.89561 A25 1.99896 -0.00001 0.00031 -0.00010 0.00020 1.99917 A26 1.89327 0.00000 -0.00018 0.00004 -0.00013 1.89314 A27 1.90406 0.00000 0.00009 0.00009 0.00018 1.90424 A28 1.89818 0.00001 0.00014 0.00004 0.00018 1.89836 A29 1.91375 0.00000 -0.00044 0.00001 -0.00043 1.91332 A30 1.84964 0.00000 0.00007 -0.00008 -0.00001 1.84963 D1 1.73341 -0.00004 -0.00523 -0.00130 -0.00653 1.72689 D2 -1.40007 -0.00003 -0.00434 -0.00106 -0.00540 -1.40547 D3 -0.29143 -0.00002 -0.00456 -0.00117 -0.00574 -0.29716 D4 2.85828 -0.00001 -0.00367 -0.00093 -0.00461 2.85367 D5 -2.43802 -0.00002 -0.00468 -0.00103 -0.00571 -2.44373 D6 0.71168 -0.00001 -0.00379 -0.00079 -0.00458 0.70710 D7 -0.67370 0.00000 0.00660 0.00190 0.00850 -0.66520 D8 -2.67752 -0.00001 0.00668 0.00188 0.00856 -2.66897 D9 1.47886 0.00000 0.00650 0.00192 0.00842 1.48728 D10 1.34623 0.00001 0.00622 0.00173 0.00795 1.35418 D11 -0.65760 0.00000 0.00630 0.00171 0.00801 -0.64959 D12 -2.78440 0.00000 0.00612 0.00175 0.00787 -2.77652 D13 -2.77602 0.00000 0.00625 0.00167 0.00792 -2.76810 D14 1.50334 -0.00001 0.00633 0.00165 0.00798 1.51132 D15 -0.62346 -0.00001 0.00615 0.00169 0.00784 -0.61562 D16 3.13006 0.00000 -0.00021 0.00018 -0.00003 3.13003 D17 -0.01220 0.00000 -0.00006 -0.00008 -0.00014 -0.01235 D18 -0.00287 0.00001 0.00074 0.00044 0.00117 -0.00170 D19 3.13805 0.00001 0.00088 0.00018 0.00105 3.13911 D20 1.37972 -0.00001 0.00241 -0.00011 0.00230 1.38202 D21 -2.87049 -0.00002 0.00187 0.00004 0.00191 -2.86858 D22 -0.73154 -0.00002 0.00156 0.00008 0.00164 -0.72990 D23 -1.76250 -0.00001 0.00254 -0.00035 0.00219 -1.76031 D24 0.27048 -0.00002 0.00200 -0.00020 0.00180 0.27228 D25 2.40942 -0.00002 0.00169 -0.00016 0.00153 2.41096 D26 0.74235 0.00000 0.00107 0.00088 0.00195 0.74429 D27 -1.38138 0.00000 0.00081 0.00086 0.00167 -1.37971 D28 2.89450 0.00000 0.00078 0.00089 0.00167 2.89617 D29 -1.36094 0.00000 0.00042 0.00098 0.00140 -1.35954 D30 2.79852 0.00000 0.00016 0.00097 0.00113 2.79965 D31 0.79122 0.00000 0.00013 0.00099 0.00112 0.79234 D32 2.89593 0.00002 0.00043 0.00106 0.00148 2.89741 D33 0.77220 0.00001 0.00017 0.00104 0.00121 0.77341 D34 -1.23510 0.00002 0.00013 0.00107 0.00120 -1.23390 D35 -0.08188 -0.00001 -0.00487 -0.00174 -0.00661 -0.08849 D36 2.03916 -0.00002 -0.00478 -0.00172 -0.00651 2.03266 D37 -2.22882 -0.00001 -0.00486 -0.00179 -0.00666 -2.23548 D38 2.06337 -0.00001 -0.00505 -0.00172 -0.00677 2.05661 D39 -2.09877 -0.00002 -0.00496 -0.00171 -0.00667 -2.10543 D40 -0.08357 -0.00001 -0.00504 -0.00177 -0.00682 -0.09038 D41 -2.20838 0.00000 -0.00518 -0.00170 -0.00688 -2.21526 D42 -0.08734 0.00000 -0.00509 -0.00169 -0.00678 -0.09412 D43 1.92786 0.00000 -0.00517 -0.00176 -0.00693 1.92093 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.014192 0.001800 NO RMS Displacement 0.003611 0.001200 NO Predicted change in Energy=-4.569778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053482 1.761245 -0.012012 2 1 0 -0.997832 1.780000 1.097730 3 1 0 -0.007194 1.795372 -0.369625 4 6 0 -1.816450 2.969415 -0.468810 5 1 0 -1.230881 3.816407 -0.810038 6 6 0 -3.153481 2.969825 -0.432441 7 1 0 -3.757381 3.816354 -0.739343 8 6 0 -3.885315 1.752717 0.051432 9 1 0 -3.862091 1.737363 1.161583 10 1 0 -4.953816 1.791504 -0.232031 11 6 0 -1.710130 0.444706 -0.468762 12 1 0 -1.360776 -0.374378 0.187159 13 1 0 -1.340324 0.199079 -1.483433 14 6 0 -3.250273 0.462468 -0.497748 15 1 0 -3.588707 0.322186 -1.543173 16 1 0 -3.642355 -0.402980 0.067778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111295 0.000000 3 H 1.106241 1.770517 0.000000 4 C 1.500154 2.130468 2.159079 0.000000 5 H 2.211789 2.800151 2.403322 1.084769 0.000000 6 C 2.459151 2.898952 3.358929 1.337525 2.134402 7 H 3.473263 3.890590 4.276092 2.134878 2.527489 8 C 2.832557 3.071326 3.901144 2.455852 3.470874 9 H 3.044041 2.865288 4.148276 2.891501 3.890113 10 H 3.906652 4.173512 4.948536 3.359554 4.277215 11 C 1.540481 2.178135 2.175802 2.526947 3.422648 12 H 2.166791 2.366899 2.617252 3.437861 4.309751 13 H 2.165114 3.046147 2.359227 2.988464 3.681100 14 C 2.597817 3.058583 3.508648 2.888161 3.927389 15 H 3.292827 3.976458 4.046569 3.361989 4.278599 16 H 3.375278 3.580461 4.270652 3.872326 4.938522 6 7 8 9 10 6 C 0.000000 7 H 1.084203 0.000000 8 C 1.500355 2.213660 0.000000 9 H 2.135884 2.818987 1.110500 0.000000 10 H 2.160975 2.406001 1.106142 1.771145 0.000000 11 C 2.908746 3.953791 2.590931 2.993313 3.520143 12 H 3.844657 4.915725 3.303975 3.415484 4.216242 13 H 3.474068 4.413673 3.353592 3.965064 4.142359 14 C 2.510074 3.400600 1.539357 2.180151 2.176924 15 H 2.903986 3.589401 2.162674 3.064827 2.396144 16 H 3.444565 4.297378 2.169407 2.413662 2.574020 11 12 13 14 15 11 C 0.000000 12 H 1.105974 0.000000 13 H 1.107540 1.766394 0.000000 14 C 1.540519 2.177064 2.165376 0.000000 15 H 2.167584 2.905671 2.252543 1.107759 0.000000 16 H 2.177141 2.284879 2.840436 1.105689 1.767458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.405404 0.223850 0.303178 2 1 0 1.442711 0.257747 1.413329 3 1 0 2.449726 0.347496 -0.040149 4 6 0 0.545124 1.355171 -0.176919 5 1 0 1.058244 2.247648 -0.518852 6 6 0 -0.787063 1.237118 -0.159205 7 1 0 -1.459061 2.023765 -0.483401 8 6 0 -1.415137 -0.035670 0.327210 9 1 0 -1.407104 -0.038623 1.437677 10 1 0 -2.478545 -0.094600 0.028481 11 6 0 0.874978 -1.149996 -0.148789 12 1 0 1.285851 -1.928694 0.520533 13 1 0 1.280118 -1.371175 -1.155560 14 6 0 -0.660070 -1.269419 -0.199436 15 1 0 -0.969188 -1.448886 -1.247943 16 1 0 -0.982173 -2.161009 0.369654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6136776 4.5948761 2.5778483 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4526461092 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000035 -0.000066 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178690741168E-02 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 0.9999 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 -0.000046290 0.000011496 0.000040662 2 1 0.000013236 0.000014241 -0.000028473 3 1 0.000019022 0.000007068 -0.000009053 4 6 0.000084544 0.000045488 -0.000031732 5 1 -0.000039613 -0.000044426 0.000039374 6 6 0.000015568 -0.000068780 0.000018062 7 1 -0.000025773 0.000030536 -0.000038602 8 6 -0.000059905 0.000024612 -0.000075514 9 1 0.000035868 0.000000823 0.000025090 10 1 0.000035919 -0.000027959 0.000066897 11 6 0.000000759 -0.000017734 0.000014399 12 1 -0.000004801 0.000005609 0.000016832 13 1 -0.000004579 0.000007012 -0.000005338 14 6 -0.000007285 0.000000244 0.000020521 15 1 0.000010924 0.000017056 -0.000017210 16 1 -0.000027594 -0.000005286 -0.000035914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084544 RMS 0.000032880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068457 RMS 0.000015939 Search for a local minimum. Step number 10 out of a maximum of 99 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 2 3 4 5 6 7 8 9 10 DE= -9.82D-07 DEPred=-4.57D-07 R= 2.15D+00 Trust test= 2.15D+00 RLast= 3.51D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.01378 0.01554 0.01944 0.02431 Eigenvalues --- 0.03068 0.03591 0.04248 0.04744 0.05047 Eigenvalues --- 0.05526 0.06016 0.06357 0.08147 0.08711 Eigenvalues --- 0.09040 0.09551 0.10175 0.10388 0.12001 Eigenvalues --- 0.12677 0.14536 0.16099 0.16742 0.20191 Eigenvalues --- 0.21722 0.27723 0.29971 0.30750 0.32101 Eigenvalues --- 0.32701 0.32756 0.32890 0.32979 0.33071 Eigenvalues --- 0.33106 0.34136 0.35768 0.39459 0.43698 Eigenvalues --- 0.56411 0.64448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.61341571D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01900 -1.30603 0.06977 0.39925 -0.18199 Iteration 1 RMS(Cart)= 0.00348956 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10004 -0.00003 -0.00001 -0.00001 -0.00002 2.10003 R2 2.09049 0.00002 0.00020 0.00004 0.00023 2.09072 R3 2.83488 -0.00003 -0.00024 -0.00003 -0.00027 2.83461 R4 2.91109 0.00001 0.00002 0.00008 0.00010 2.91119 R5 2.04992 -0.00007 -0.00001 0.00001 0.00000 2.04992 R6 2.52756 0.00002 0.00001 -0.00004 -0.00003 2.52753 R7 2.04885 0.00005 0.00023 -0.00002 0.00021 2.04906 R8 2.83526 -0.00001 -0.00005 -0.00005 -0.00009 2.83517 R9 2.09854 0.00003 0.00009 0.00003 0.00012 2.09866 R10 2.09031 -0.00005 -0.00017 -0.00001 -0.00018 2.09013 R11 2.90896 -0.00002 -0.00034 -0.00004 -0.00038 2.90859 R12 2.08999 0.00000 -0.00003 0.00002 -0.00001 2.08998 R13 2.09295 0.00000 0.00000 0.00001 0.00000 2.09295 R14 2.91116 0.00001 -0.00010 0.00004 -0.00006 2.91110 R15 2.09336 0.00001 0.00013 0.00000 0.00013 2.09349 R16 2.08945 0.00000 0.00008 0.00000 0.00008 2.08953 A1 1.84932 -0.00001 -0.00021 -0.00006 -0.00026 1.84905 A2 1.89226 0.00000 -0.00024 -0.00006 -0.00029 1.89197 A3 1.90906 0.00001 0.00015 -0.00001 0.00014 1.90921 A4 1.93665 -0.00001 -0.00037 -0.00008 -0.00046 1.93620 A5 1.91100 0.00001 -0.00039 -0.00010 -0.00048 1.91051 A6 1.96190 -0.00001 0.00099 0.00029 0.00127 1.96317 A7 2.03764 0.00001 0.00009 -0.00013 -0.00004 2.03760 A8 2.09482 -0.00001 0.00053 0.00014 0.00067 2.09549 A9 2.15068 0.00000 -0.00062 -0.00001 -0.00063 2.15004 A10 2.15236 -0.00001 -0.00008 -0.00006 -0.00013 2.15223 A11 2.08991 0.00002 0.00042 -0.00001 0.00040 2.09032 A12 2.04091 -0.00001 -0.00034 0.00007 -0.00027 2.04064 A13 1.90014 0.00000 0.00015 0.00003 0.00019 1.90032 A14 1.93915 0.00002 -0.00010 0.00007 -0.00003 1.93912 A15 1.94299 -0.00001 -0.00012 -0.00017 -0.00029 1.94270 A16 1.85133 -0.00001 -0.00020 -0.00001 -0.00021 1.85112 A17 1.91392 0.00000 0.00021 0.00003 0.00024 1.91416 A18 1.91396 -0.00001 0.00006 0.00006 0.00012 1.91408 A19 1.89911 0.00000 -0.00034 -0.00004 -0.00038 1.89873 A20 1.89531 -0.00001 -0.00007 0.00000 -0.00007 1.89524 A21 2.00632 0.00001 0.00063 0.00012 0.00074 2.00706 A22 1.84795 0.00001 0.00020 -0.00002 0.00017 1.84813 A23 1.91293 -0.00001 -0.00022 -0.00002 -0.00023 1.91270 A24 1.89561 0.00000 -0.00023 -0.00004 -0.00027 1.89534 A25 1.99917 -0.00001 0.00007 -0.00014 -0.00008 1.99909 A26 1.89314 0.00000 -0.00009 0.00004 -0.00005 1.89309 A27 1.90424 0.00000 0.00017 0.00006 0.00023 1.90447 A28 1.89836 0.00001 0.00017 0.00004 0.00022 1.89857 A29 1.91332 0.00001 -0.00028 0.00004 -0.00023 1.91309 A30 1.84963 -0.00001 -0.00005 -0.00003 -0.00008 1.84955 D1 1.72689 -0.00002 -0.00478 -0.00107 -0.00585 1.72104 D2 -1.40547 -0.00001 -0.00390 -0.00091 -0.00481 -1.41027 D3 -0.29716 -0.00001 -0.00418 -0.00093 -0.00511 -0.30227 D4 2.85367 0.00000 -0.00330 -0.00076 -0.00407 2.84960 D5 -2.44373 0.00000 -0.00412 -0.00094 -0.00506 -2.44879 D6 0.70710 0.00000 -0.00324 -0.00078 -0.00402 0.70308 D7 -0.66520 0.00000 0.00617 0.00203 0.00820 -0.65700 D8 -2.66897 0.00000 0.00614 0.00208 0.00823 -2.66074 D9 1.48728 0.00000 0.00607 0.00206 0.00812 1.49540 D10 1.35418 0.00000 0.00579 0.00190 0.00769 1.36187 D11 -0.64959 0.00000 0.00577 0.00195 0.00772 -0.64187 D12 -2.77652 0.00000 0.00569 0.00193 0.00761 -2.76891 D13 -2.76810 0.00000 0.00572 0.00192 0.00764 -2.76046 D14 1.51132 -0.00001 0.00569 0.00197 0.00767 1.51899 D15 -0.61562 -0.00001 0.00562 0.00195 0.00756 -0.60806 D16 3.13003 0.00000 0.00006 0.00003 0.00010 3.13013 D17 -0.01235 0.00000 -0.00004 -0.00006 -0.00010 -0.01245 D18 -0.00170 0.00000 0.00100 0.00021 0.00121 -0.00050 D19 3.13911 0.00001 0.00089 0.00012 0.00101 3.14012 D20 1.38202 -0.00002 0.00124 -0.00025 0.00098 1.38300 D21 -2.86858 -0.00001 0.00103 -0.00021 0.00082 -2.86776 D22 -0.72990 -0.00002 0.00095 -0.00020 0.00075 -0.72916 D23 -1.76031 -0.00002 0.00114 -0.00034 0.00080 -1.75951 D24 0.27228 -0.00001 0.00093 -0.00030 0.00063 0.27291 D25 2.41096 -0.00001 0.00085 -0.00029 0.00056 2.41152 D26 0.74429 0.00001 0.00165 0.00138 0.00303 0.74732 D27 -1.37971 0.00001 0.00144 0.00140 0.00284 -1.37687 D28 2.89617 0.00001 0.00147 0.00138 0.00284 2.89901 D29 -1.35954 0.00002 0.00140 0.00143 0.00282 -1.35671 D30 2.79965 0.00001 0.00119 0.00145 0.00263 2.80228 D31 0.79234 0.00002 0.00121 0.00143 0.00264 0.79498 D32 2.89741 0.00003 0.00148 0.00139 0.00287 2.90029 D33 0.77341 0.00002 0.00128 0.00141 0.00269 0.77610 D34 -1.23390 0.00003 0.00130 0.00139 0.00269 -1.23121 D35 -0.08849 -0.00001 -0.00489 -0.00221 -0.00710 -0.09559 D36 2.03266 -0.00001 -0.00483 -0.00223 -0.00706 2.02560 D37 -2.23548 -0.00001 -0.00495 -0.00221 -0.00716 -2.24264 D38 2.05661 -0.00001 -0.00505 -0.00219 -0.00724 2.04936 D39 -2.10543 -0.00001 -0.00499 -0.00221 -0.00720 -2.11264 D40 -0.09038 -0.00001 -0.00511 -0.00220 -0.00731 -0.09769 D41 -2.21526 0.00000 -0.00506 -0.00225 -0.00731 -2.22257 D42 -0.09412 0.00000 -0.00500 -0.00227 -0.00727 -0.10139 D43 1.92093 0.00000 -0.00512 -0.00226 -0.00738 1.91356 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.013703 0.001800 NO RMS Displacement 0.003489 0.001200 NO Predicted change in Energy=-3.668208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052687 1.761553 -0.014029 2 1 0 -0.991876 1.781720 1.095409 3 1 0 -0.007870 1.795397 -0.376316 4 6 0 -1.816937 2.969651 -0.468408 5 1 0 -1.232282 3.817911 -0.808051 6 6 0 -3.153928 2.969803 -0.431136 7 1 0 -3.758110 3.816788 -0.736619 8 6 0 -3.885755 1.752196 0.051335 9 1 0 -3.862934 1.735581 1.161542 10 1 0 -4.954124 1.791270 -0.232222 11 6 0 -1.710413 0.443951 -0.466318 12 1 0 -1.363745 -0.372397 0.194410 13 1 0 -1.338509 0.193105 -1.478944 14 6 0 -3.250431 0.462966 -0.499350 15 1 0 -3.586442 0.325532 -1.546009 16 1 0 -3.644446 -0.403744 0.062973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111287 0.000000 3 H 1.106363 1.770432 0.000000 4 C 1.500013 2.130124 2.158722 0.000000 5 H 2.211636 2.797682 2.403361 1.084770 0.000000 6 C 2.459484 2.901095 3.358559 1.337510 2.134028 7 H 3.473534 3.892284 4.275529 2.134884 2.526839 8 C 2.833838 3.076605 3.901634 2.456082 3.470828 9 H 3.046330 2.872190 4.150916 2.892363 3.890466 10 H 3.907647 4.178768 4.948355 3.359510 4.276794 11 C 1.540534 2.178283 2.175583 2.527946 3.424763 12 H 2.166552 2.364383 2.619820 3.437150 4.310556 13 H 2.165109 3.044856 2.356635 2.993206 3.687899 14 C 2.598450 3.063240 3.507807 2.887790 3.927325 15 H 3.290749 3.978611 4.041641 3.359127 4.275905 16 H 3.378114 3.588636 4.272456 3.873234 4.939594 6 7 8 9 10 6 C 0.000000 7 H 1.084315 0.000000 8 C 1.500305 2.213527 0.000000 9 H 2.136028 2.818762 1.110565 0.000000 10 H 2.160836 2.405740 1.106048 1.770981 0.000000 11 C 2.909450 3.955016 2.590672 2.991919 3.520189 12 H 3.842703 4.914170 3.300743 3.409525 4.213584 13 H 3.479037 4.420021 3.355738 3.965364 4.145011 14 C 2.509621 3.400317 1.539157 2.180200 2.176768 15 H 2.902098 3.587958 2.162513 3.065210 2.396868 16 H 3.444643 4.297110 2.169433 2.414809 2.573030 11 12 13 14 15 11 C 0.000000 12 H 1.105968 0.000000 13 H 1.107541 1.766506 0.000000 14 C 1.540489 2.176860 2.165150 0.000000 15 H 2.167772 2.908014 2.252828 1.107829 0.000000 16 H 2.176974 2.284700 2.837443 1.105731 1.767492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.406284 0.224549 0.301007 2 1 0 1.448665 0.260509 1.410903 3 1 0 2.449195 0.347862 -0.047089 4 6 0 0.544471 1.355469 -0.176839 5 1 0 1.056367 2.249173 -0.517398 6 6 0 -0.787645 1.236939 -0.158126 7 1 0 -1.460142 2.023851 -0.481013 8 6 0 -1.415394 -0.036385 0.327150 9 1 0 -1.407590 -0.040434 1.437681 10 1 0 -2.478701 -0.095259 0.028395 11 6 0 0.875031 -1.150585 -0.146234 12 1 0 1.283090 -1.926561 0.527942 13 1 0 1.282679 -1.376859 -1.150858 14 6 0 -0.659924 -1.269066 -0.200833 15 1 0 -0.966890 -1.445731 -1.250522 16 1 0 -0.983605 -2.162073 0.365214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6133385 4.5946284 2.5767970 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4469272999 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000050 -0.000110 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178764931928E-02 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 0.9999 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 0.000025864 -0.000008849 0.000024827 2 1 -0.000009410 -0.000002265 -0.000018220 3 1 0.000000370 0.000010309 0.000007842 4 6 -0.000003662 0.000084740 -0.000019694 5 1 0.000003371 -0.000052525 0.000000440 6 6 -0.000025575 -0.000027977 0.000002459 7 1 0.000007330 0.000008423 -0.000015570 8 6 -0.000044343 0.000052221 -0.000000553 9 1 0.000057070 0.000003786 -0.000006138 10 1 -0.000018862 -0.000029272 0.000048417 11 6 -0.000007714 0.000006802 0.000014926 12 1 0.000005684 -0.000013712 0.000012717 13 1 0.000000739 -0.000006577 0.000000177 14 6 0.000006536 -0.000055484 -0.000007276 15 1 0.000035147 0.000025254 0.000001543 16 1 -0.000032546 0.000005126 -0.000045899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084740 RMS 0.000026878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039394 RMS 0.000013675 Search for a local minimum. Step number 11 out of a maximum of 99 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 2 3 4 5 6 7 8 9 10 11 DE= -7.42D-07 DEPred=-3.67D-07 R= 2.02D+00 Trust test= 2.02D+00 RLast= 3.53D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00915 0.01614 0.01914 0.02618 Eigenvalues --- 0.03139 0.03565 0.04170 0.04910 0.05066 Eigenvalues --- 0.05556 0.06041 0.06444 0.08270 0.08688 Eigenvalues --- 0.09044 0.09559 0.10080 0.10319 0.12005 Eigenvalues --- 0.12674 0.16025 0.16489 0.16782 0.19976 Eigenvalues --- 0.21716 0.27703 0.29586 0.30402 0.32415 Eigenvalues --- 0.32711 0.32837 0.32947 0.33010 0.33109 Eigenvalues --- 0.33865 0.34436 0.36956 0.39036 0.44936 Eigenvalues --- 0.56346 0.65131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.53868449D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05229 0.97481 -1.11989 -0.03722 0.13001 Iteration 1 RMS(Cart)= 0.00500226 RMS(Int)= 0.00001588 Iteration 2 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000783 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10003 -0.00002 0.00002 -0.00004 -0.00002 2.10001 R2 2.09072 0.00000 0.00025 0.00007 0.00032 2.09105 R3 2.83461 0.00002 -0.00034 -0.00003 -0.00037 2.83424 R4 2.91119 0.00001 0.00008 0.00006 0.00013 2.91132 R5 2.04992 -0.00004 0.00005 -0.00004 0.00001 2.04993 R6 2.52753 0.00001 0.00001 -0.00003 -0.00001 2.52752 R7 2.04906 0.00001 0.00027 0.00003 0.00030 2.04936 R8 2.83517 0.00000 0.00003 -0.00013 -0.00010 2.83507 R9 2.09866 -0.00001 0.00016 0.00003 0.00018 2.09885 R10 2.09013 0.00000 -0.00027 -0.00001 -0.00028 2.08985 R11 2.90859 0.00004 -0.00048 -0.00006 -0.00054 2.90804 R12 2.08998 0.00002 -0.00010 0.00005 -0.00004 2.08993 R13 2.09295 0.00000 -0.00002 0.00001 -0.00001 2.09294 R14 2.91110 0.00000 -0.00009 -0.00001 -0.00010 2.91100 R15 2.09349 -0.00002 0.00022 -0.00002 0.00020 2.09369 R16 2.08953 -0.00002 0.00013 -0.00002 0.00011 2.08964 A1 1.84905 0.00000 -0.00028 -0.00009 -0.00038 1.84868 A2 1.89197 0.00000 -0.00029 -0.00012 -0.00041 1.89156 A3 1.90921 0.00000 0.00018 0.00000 0.00018 1.90939 A4 1.93620 0.00000 -0.00048 -0.00016 -0.00063 1.93557 A5 1.91051 0.00000 -0.00047 -0.00020 -0.00066 1.90986 A6 1.96317 0.00000 0.00126 0.00054 0.00177 1.96494 A7 2.03760 -0.00003 0.00027 -0.00028 -0.00001 2.03759 A8 2.09549 -0.00001 0.00069 0.00025 0.00092 2.09641 A9 2.15004 0.00003 -0.00096 0.00003 -0.00093 2.14912 A10 2.15223 -0.00001 -0.00006 -0.00009 -0.00015 2.15208 A11 2.09032 0.00000 0.00052 0.00001 0.00052 2.09084 A12 2.04064 0.00001 -0.00046 0.00008 -0.00037 2.04027 A13 1.90032 0.00000 0.00023 0.00006 0.00029 1.90062 A14 1.93912 0.00002 -0.00020 0.00016 -0.00004 1.93908 A15 1.94270 -0.00001 -0.00014 -0.00033 -0.00048 1.94222 A16 1.85112 0.00000 -0.00033 0.00002 -0.00031 1.85081 A17 1.91416 -0.00001 0.00037 -0.00001 0.00036 1.91452 A18 1.91408 -0.00001 0.00008 0.00011 0.00019 1.91427 A19 1.89873 0.00000 -0.00043 -0.00011 -0.00053 1.89820 A20 1.89524 0.00000 -0.00009 0.00000 -0.00008 1.89516 A21 2.00706 0.00000 0.00079 0.00025 0.00100 2.00806 A22 1.84813 0.00000 0.00028 -0.00001 0.00026 1.84838 A23 1.91270 0.00000 -0.00027 -0.00007 -0.00032 1.91238 A24 1.89534 0.00000 -0.00031 -0.00008 -0.00037 1.89497 A25 1.99909 -0.00001 0.00011 -0.00025 -0.00016 1.99892 A26 1.89309 0.00001 -0.00014 0.00006 -0.00007 1.89302 A27 1.90447 0.00000 0.00022 0.00012 0.00035 1.90482 A28 1.89857 0.00000 0.00022 0.00009 0.00032 1.89889 A29 1.91309 0.00001 -0.00039 0.00005 -0.00033 1.91276 A30 1.84955 0.00000 -0.00004 -0.00006 -0.00010 1.84945 D1 1.72104 0.00001 -0.00607 -0.00208 -0.00815 1.71289 D2 -1.41027 0.00001 -0.00498 -0.00172 -0.00670 -1.41697 D3 -0.30227 0.00001 -0.00529 -0.00181 -0.00711 -0.30937 D4 2.84960 0.00001 -0.00420 -0.00145 -0.00566 2.84395 D5 -2.44879 0.00001 -0.00524 -0.00183 -0.00707 -2.45586 D6 0.70308 0.00001 -0.00414 -0.00147 -0.00562 0.69747 D7 -0.65700 0.00000 0.00782 0.00388 0.01170 -0.64530 D8 -2.66074 0.00000 0.00778 0.00395 0.01172 -2.64902 D9 1.49540 0.00000 0.00770 0.00388 0.01158 1.50698 D10 1.36187 0.00000 0.00732 0.00366 0.01098 1.37286 D11 -0.64187 0.00000 0.00727 0.00373 0.01101 -0.63086 D12 -2.76891 0.00000 0.00720 0.00366 0.01086 -2.75805 D13 -2.76046 0.00000 0.00725 0.00369 0.01093 -2.74953 D14 1.51899 0.00000 0.00720 0.00376 0.01096 1.52994 D15 -0.60806 0.00000 0.00712 0.00369 0.01081 -0.59724 D16 3.13013 -0.00001 0.00022 -0.00005 0.00017 3.13030 D17 -0.01245 0.00000 -0.00002 -0.00018 -0.00020 -0.01265 D18 -0.00050 0.00000 0.00138 0.00034 0.00171 0.00122 D19 3.14012 0.00000 0.00114 0.00021 0.00134 3.14146 D20 1.38300 -0.00002 0.00173 -0.00044 0.00129 1.38429 D21 -2.86776 -0.00001 0.00135 -0.00028 0.00107 -2.86669 D22 -0.72916 -0.00001 0.00121 -0.00026 0.00095 -0.72820 D23 -1.75951 -0.00002 0.00150 -0.00056 0.00094 -1.75857 D24 0.27291 -0.00001 0.00112 -0.00041 0.00072 0.27363 D25 2.41152 -0.00001 0.00098 -0.00039 0.00060 2.41212 D26 0.74732 0.00002 0.00205 0.00253 0.00458 0.75190 D27 -1.37687 0.00002 0.00179 0.00254 0.00433 -1.37254 D28 2.89901 0.00002 0.00179 0.00252 0.00430 2.90332 D29 -1.35671 0.00003 0.00161 0.00267 0.00428 -1.35243 D30 2.80228 0.00003 0.00135 0.00268 0.00403 2.80631 D31 0.79498 0.00003 0.00135 0.00265 0.00400 0.79898 D32 2.90029 0.00003 0.00175 0.00259 0.00434 2.90463 D33 0.77610 0.00003 0.00149 0.00260 0.00409 0.78019 D34 -1.23121 0.00003 0.00149 0.00257 0.00406 -1.22715 D35 -0.09559 -0.00001 -0.00618 -0.00415 -0.01034 -0.10592 D36 2.02560 -0.00001 -0.00611 -0.00418 -0.01030 2.01530 D37 -2.24264 -0.00001 -0.00625 -0.00417 -0.01042 -2.25306 D38 2.04936 0.00000 -0.00639 -0.00417 -0.01056 2.03880 D39 -2.11264 0.00000 -0.00632 -0.00420 -0.01053 -2.12316 D40 -0.09769 0.00000 -0.00646 -0.00419 -0.01065 -0.10834 D41 -2.22257 -0.00001 -0.00637 -0.00426 -0.01063 -2.23321 D42 -0.10139 -0.00001 -0.00631 -0.00429 -0.01060 -0.11198 D43 1.91356 -0.00001 -0.00644 -0.00428 -0.01072 1.90284 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.019658 0.001800 NO RMS Displacement 0.005001 0.001200 NO Predicted change in Energy=-5.015341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051592 1.761981 -0.016882 2 1 0 -0.983520 1.784185 1.092088 3 1 0 -0.008878 1.795393 -0.385730 4 6 0 -1.817634 2.969958 -0.467905 5 1 0 -1.234301 3.819981 -0.805430 6 6 0 -3.154579 2.969765 -0.429283 7 1 0 -3.759199 3.817341 -0.732813 8 6 0 -3.886334 1.751429 0.051291 9 1 0 -3.863927 1.732973 1.161574 10 1 0 -4.954543 1.790910 -0.232230 11 6 0 -1.710831 0.442882 -0.462800 12 1 0 -1.368076 -0.369476 0.204813 13 1 0 -1.335887 0.184551 -1.472414 14 6 0 -3.250633 0.463720 -0.501711 15 1 0 -3.583110 0.330549 -1.550159 16 1 0 -3.647444 -0.404858 0.055860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111278 0.000000 3 H 1.106534 1.770310 0.000000 4 C 1.499817 2.129644 2.158229 0.000000 5 H 2.211460 2.794267 2.403490 1.084776 0.000000 6 C 2.459954 2.904078 3.358047 1.337503 2.133500 7 H 3.473931 3.894660 4.274768 2.134926 2.525943 8 C 2.835582 3.083936 3.902254 2.456400 3.470757 9 H 3.049398 2.881700 4.154449 2.893553 3.890969 10 H 3.908995 4.186035 4.948048 3.359449 4.276200 11 C 1.540605 2.178475 2.175286 2.529337 3.427721 12 H 2.166200 2.360804 2.623513 3.436055 4.311616 13 H 2.165106 3.042969 2.353008 2.999935 3.697504 14 C 2.599293 3.069792 3.506533 2.887189 3.927127 15 H 3.287632 3.981506 4.034451 3.354797 4.271727 16 H 3.382149 3.600301 4.274958 3.874522 4.941087 6 7 8 9 10 6 C 0.000000 7 H 1.084472 0.000000 8 C 1.500253 2.213363 0.000000 9 H 2.136271 2.818556 1.110662 0.000000 10 H 2.160648 2.405381 1.105899 1.770732 0.000000 11 C 2.910441 3.956727 2.590251 2.989774 3.520229 12 H 3.839818 4.911827 3.295972 3.400729 4.209634 13 H 3.486141 4.429064 3.358804 3.965664 4.148869 14 C 2.508931 3.399827 1.538871 2.180287 2.176548 15 H 2.899217 3.585635 2.162288 3.065804 2.398003 16 H 3.444758 4.296680 2.169485 2.416566 2.571556 11 12 13 14 15 11 C 0.000000 12 H 1.105944 0.000000 13 H 1.107537 1.766655 0.000000 14 C 1.540434 2.176559 2.164821 0.000000 15 H 2.168040 2.911414 2.253301 1.107935 0.000000 16 H 2.176727 2.284503 2.833076 1.105790 1.767558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.407410 0.226061 0.297953 2 1 0 1.456899 0.264979 1.407446 3 1 0 2.448259 0.349272 -0.056827 4 6 0 0.543026 1.356077 -0.176764 5 1 0 1.052827 2.251683 -0.515484 6 6 0 -0.788957 1.236379 -0.156580 7 1 0 -1.462492 2.023360 -0.477661 8 6 0 -1.415702 -0.037967 0.327146 9 1 0 -1.408069 -0.043625 1.437768 10 1 0 -2.478869 -0.097164 0.028509 11 6 0 0.875532 -1.151077 -0.142570 12 1 0 1.279773 -1.922950 0.538543 13 1 0 1.286908 -1.384478 -1.144035 14 6 0 -0.659213 -1.268765 -0.202933 15 1 0 -0.962974 -1.441322 -1.254348 16 1 0 -0.984837 -2.164004 0.358573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6130063 4.5942309 2.5754129 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4395068271 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 -0.000068 -0.000347 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178819374722E-02 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 0.9999 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 0.000130856 -0.000028990 0.000000909 2 1 -0.000039652 -0.000024475 -0.000004115 3 1 -0.000025853 0.000015575 0.000030517 4 6 -0.000146311 0.000146052 -0.000001314 5 1 0.000065360 -0.000068248 -0.000051626 6 6 -0.000073059 0.000020128 -0.000018212 7 1 0.000057258 -0.000023898 0.000019222 8 6 -0.000017405 0.000100972 0.000106561 9 1 0.000088597 0.000008154 -0.000054015 10 1 -0.000102890 -0.000030911 0.000019718 11 6 -0.000017160 0.000041533 0.000014009 12 1 0.000022215 -0.000047361 0.000011284 13 1 0.000009728 -0.000027082 0.000006272 14 6 0.000019573 -0.000138088 -0.000049995 15 1 0.000069246 0.000036081 0.000031448 16 1 -0.000040504 0.000020559 -0.000060663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146311 RMS 0.000059855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119074 RMS 0.000030708 Search for a local minimum. Step number 12 out of a maximum of 99 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 2 3 4 5 6 7 8 9 10 11 12 DE= -5.44D-07 DEPred=-5.02D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.08D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00591 0.01627 0.01863 0.02628 Eigenvalues --- 0.03103 0.03477 0.04165 0.04970 0.05101 Eigenvalues --- 0.05549 0.06027 0.06463 0.08262 0.08673 Eigenvalues --- 0.09051 0.09459 0.10056 0.10310 0.12015 Eigenvalues --- 0.12688 0.16071 0.16530 0.17093 0.20232 Eigenvalues --- 0.21765 0.27723 0.29433 0.30476 0.32519 Eigenvalues --- 0.32719 0.32845 0.32964 0.33024 0.33115 Eigenvalues --- 0.34041 0.34901 0.38278 0.38825 0.46206 Eigenvalues --- 0.57863 0.66693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.08374799D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.19926 0.00000 3.17647 -3.55294 1.17721 Iteration 1 RMS(Cart)= 0.00063112 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10001 -0.00001 -0.00004 -0.00004 -0.00008 2.09993 R2 2.09105 -0.00003 0.00001 0.00011 0.00012 2.09117 R3 2.83424 0.00009 -0.00005 -0.00015 -0.00020 2.83404 R4 2.91132 0.00001 0.00001 0.00008 0.00009 2.91141 R5 2.04993 0.00000 -0.00018 0.00002 -0.00016 2.04977 R6 2.52752 -0.00001 0.00008 -0.00004 0.00004 2.52755 R7 2.04936 -0.00006 0.00020 -0.00005 0.00015 2.04951 R8 2.83507 0.00001 0.00035 -0.00038 -0.00004 2.83503 R9 2.09885 -0.00005 0.00014 0.00006 0.00020 2.09904 R10 2.08985 0.00009 -0.00025 -0.00005 -0.00030 2.08954 R11 2.90804 0.00012 -0.00008 -0.00017 -0.00024 2.90780 R12 2.08993 0.00005 -0.00011 0.00000 -0.00011 2.08982 R13 2.09294 0.00000 -0.00005 0.00002 -0.00003 2.09291 R14 2.91100 0.00001 -0.00001 0.00007 0.00005 2.91105 R15 2.09369 -0.00005 0.00011 0.00001 0.00012 2.09381 R16 2.08964 -0.00003 0.00004 -0.00001 0.00003 2.08967 A1 1.84868 0.00001 0.00000 -0.00018 -0.00018 1.84850 A2 1.89156 0.00000 0.00017 -0.00006 0.00012 1.89167 A3 1.90939 -0.00001 0.00021 -0.00005 0.00016 1.90955 A4 1.93557 0.00000 0.00009 -0.00012 -0.00002 1.93555 A5 1.90986 0.00000 0.00020 -0.00029 -0.00009 1.90976 A6 1.96494 0.00001 -0.00063 0.00065 0.00001 1.96495 A7 2.03759 -0.00009 0.00071 -0.00026 0.00045 2.03804 A8 2.09641 0.00001 -0.00047 0.00038 -0.00009 2.09632 A9 2.14912 0.00008 -0.00024 -0.00013 -0.00036 2.14875 A10 2.15208 -0.00002 0.00010 0.00002 0.00012 2.15220 A11 2.09084 -0.00002 0.00006 -0.00012 -0.00006 2.09078 A12 2.04027 0.00004 -0.00016 0.00010 -0.00006 2.04020 A13 1.90062 0.00000 0.00001 -0.00003 -0.00003 1.90059 A14 1.93908 0.00001 0.00011 0.00016 0.00027 1.93935 A15 1.94222 0.00000 0.00023 -0.00050 -0.00028 1.94194 A16 1.85081 0.00002 -0.00021 -0.00010 -0.00031 1.85049 A17 1.91452 -0.00002 -0.00010 0.00012 0.00002 1.91454 A18 1.91427 0.00000 -0.00006 0.00038 0.00032 1.91459 A19 1.89820 0.00001 0.00007 -0.00019 -0.00012 1.89808 A20 1.89516 0.00001 -0.00013 -0.00001 -0.00014 1.89502 A21 2.00806 -0.00001 -0.00019 0.00022 0.00002 2.00808 A22 1.84838 -0.00002 0.00030 0.00007 0.00037 1.84876 A23 1.91238 0.00000 0.00003 -0.00007 -0.00003 1.91235 A24 1.89497 0.00000 -0.00005 -0.00003 -0.00008 1.89490 A25 1.99892 0.00000 0.00016 -0.00040 -0.00024 1.99868 A26 1.89302 0.00001 -0.00013 0.00018 0.00005 1.89307 A27 1.90482 -0.00001 -0.00001 0.00022 0.00021 1.90503 A28 1.89889 -0.00001 0.00001 0.00009 0.00011 1.89900 A29 1.91276 0.00001 -0.00006 0.00004 -0.00002 1.91274 A30 1.84945 0.00000 0.00001 -0.00011 -0.00010 1.84934 D1 1.71289 0.00004 0.00210 -0.00281 -0.00071 1.71218 D2 -1.41697 0.00003 0.00181 -0.00229 -0.00049 -1.41746 D3 -0.30937 0.00003 0.00194 -0.00249 -0.00055 -0.30992 D4 2.84395 0.00003 0.00165 -0.00198 -0.00032 2.84362 D5 -2.45586 0.00003 0.00207 -0.00250 -0.00042 -2.45628 D6 0.69747 0.00002 0.00178 -0.00198 -0.00020 0.69727 D7 -0.64530 -0.00001 -0.00437 0.00522 0.00085 -0.64445 D8 -2.64902 0.00000 -0.00470 0.00525 0.00055 -2.64847 D9 1.50698 0.00000 -0.00441 0.00514 0.00073 1.50771 D10 1.37286 0.00000 -0.00414 0.00481 0.00067 1.37353 D11 -0.63086 0.00000 -0.00447 0.00483 0.00037 -0.63050 D12 -2.75805 0.00000 -0.00418 0.00473 0.00055 -2.75750 D13 -2.74953 0.00000 -0.00432 0.00491 0.00059 -2.74894 D14 1.52994 0.00001 -0.00464 0.00493 0.00028 1.53022 D15 -0.59724 0.00000 -0.00436 0.00483 0.00047 -0.59677 D16 3.13030 -0.00001 0.00078 0.00004 0.00081 3.13111 D17 -0.01265 -0.00001 0.00031 0.00011 0.00042 -0.01223 D18 0.00122 -0.00002 0.00046 0.00059 0.00105 0.00226 D19 3.14146 -0.00001 -0.00001 0.00065 0.00065 -3.14108 D20 1.38429 -0.00003 -0.00007 -0.00105 -0.00113 1.38317 D21 -2.86669 0.00000 -0.00026 -0.00110 -0.00136 -2.86806 D22 -0.72820 0.00000 -0.00010 -0.00086 -0.00096 -0.72916 D23 -1.75857 -0.00002 -0.00051 -0.00098 -0.00150 -1.76007 D24 0.27363 0.00000 -0.00070 -0.00103 -0.00174 0.27189 D25 2.41212 0.00001 -0.00054 -0.00079 -0.00133 2.41079 D26 0.75190 0.00002 -0.00254 0.00371 0.00117 0.75307 D27 -1.37254 0.00003 -0.00257 0.00373 0.00116 -1.37138 D28 2.90332 0.00003 -0.00251 0.00365 0.00114 2.90445 D29 -1.35243 0.00004 -0.00263 0.00400 0.00137 -1.35106 D30 2.80631 0.00004 -0.00266 0.00401 0.00135 2.80767 D31 0.79898 0.00005 -0.00260 0.00393 0.00134 0.80032 D32 2.90463 0.00003 -0.00228 0.00383 0.00155 2.90618 D33 0.78019 0.00004 -0.00231 0.00385 0.00154 0.78172 D34 -1.22715 0.00004 -0.00225 0.00377 0.00152 -1.22563 D35 -0.10592 -0.00001 0.00455 -0.00556 -0.00101 -0.10694 D36 2.01530 -0.00001 0.00450 -0.00553 -0.00103 2.01427 D37 -2.25306 -0.00001 0.00449 -0.00559 -0.00110 -2.25417 D38 2.03880 0.00000 0.00453 -0.00571 -0.00118 2.03762 D39 -2.12316 0.00001 0.00448 -0.00568 -0.00120 -2.12436 D40 -0.10834 0.00000 0.00447 -0.00574 -0.00127 -0.10961 D41 -2.23321 -0.00001 0.00488 -0.00567 -0.00079 -2.23400 D42 -0.11198 -0.00001 0.00483 -0.00565 -0.00081 -0.11280 D43 1.90284 -0.00001 0.00482 -0.00570 -0.00088 1.90195 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002739 0.001800 NO RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-7.909447D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051656 1.762016 -0.016799 2 1 0 -0.983273 1.784412 1.092106 3 1 0 -0.008918 1.795294 -0.385780 4 6 0 -1.817591 2.969879 -0.467961 5 1 0 -1.234671 3.820160 -0.805274 6 6 0 -3.154563 2.969553 -0.429524 7 1 0 -3.759399 3.816792 -0.733846 8 6 0 -3.886159 1.751322 0.051500 9 1 0 -3.862854 1.732767 1.161867 10 1 0 -4.954528 1.790879 -0.230781 11 6 0 -1.710948 0.442834 -0.462550 12 1 0 -1.368641 -0.369201 0.205590 13 1 0 -1.335698 0.184325 -1.471988 14 6 0 -3.250759 0.463880 -0.502113 15 1 0 -3.582935 0.331468 -1.550820 16 1 0 -3.647896 -0.405097 0.054640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111237 0.000000 3 H 1.106597 1.770207 0.000000 4 C 1.499712 2.129607 2.158171 0.000000 5 H 2.211592 2.794194 2.403856 1.084690 0.000000 6 C 2.459817 2.904206 3.357957 1.337524 2.133238 7 H 3.473921 3.895067 4.274776 2.135082 2.525740 8 C 2.835346 3.083943 3.902070 2.456358 3.470525 9 H 3.048433 2.880889 4.153546 2.893076 3.890270 10 H 3.908840 4.185802 4.948041 3.359564 4.276138 11 C 1.540650 2.178600 2.175304 2.529300 3.427919 12 H 2.166108 2.360607 2.623662 3.435795 4.311674 13 H 2.165033 3.042871 2.352747 2.999934 3.697839 14 C 2.599373 3.070315 3.506527 2.887070 3.926975 15 H 3.287409 3.981751 4.034067 3.354137 4.270966 16 H 3.382594 3.601458 4.275260 3.874738 4.941245 6 7 8 9 10 6 C 0.000000 7 H 1.084552 0.000000 8 C 1.500234 2.213369 0.000000 9 H 2.136314 2.819147 1.110766 0.000000 10 H 2.160705 2.405355 1.105739 1.770479 0.000000 11 C 2.910227 3.956431 2.589968 2.988872 3.520192 12 H 3.839292 4.911293 3.295187 3.399093 4.208913 13 H 3.486043 4.428770 3.358772 3.965020 4.149403 14 C 2.508569 3.399182 1.538743 2.180267 2.176552 15 H 2.898327 3.584142 2.162258 3.066050 2.398677 16 H 3.444713 4.296334 2.169544 2.417151 2.571198 11 12 13 14 15 11 C 0.000000 12 H 1.105887 0.000000 13 H 1.107522 1.766846 0.000000 14 C 1.540463 2.176519 2.164779 0.000000 15 H 2.168194 2.911873 2.253428 1.107998 0.000000 16 H 2.176750 2.284530 2.832714 1.105808 1.767554 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.408079 0.221700 0.297911 2 1 0 1.458100 0.260644 1.407339 3 1 0 2.449310 0.341530 -0.057104 4 6 0 0.547308 1.354328 -0.176814 5 1 0 1.059440 2.248567 -0.515354 6 6 0 -0.785054 1.238666 -0.156678 7 1 0 -1.456328 2.027401 -0.478456 8 6 0 -1.415594 -0.033605 0.327522 9 1 0 -1.406961 -0.039344 1.438240 10 1 0 -2.479157 -0.089387 0.030231 11 6 0 0.871797 -1.153836 -0.142433 12 1 0 1.273207 -1.926705 0.539131 13 1 0 1.282653 -1.388641 -1.143766 14 6 0 -0.663334 -1.266515 -0.203293 15 1 0 -0.967504 -1.437306 -1.254945 16 1 0 -0.991980 -2.161181 0.357399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6129449 4.5948234 2.5757644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4423811880 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000011 -0.000038 0.001571 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178827544502E-02 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 0.9999 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 0.000207086 -0.000056413 -0.000016525 2 1 -0.000052335 -0.000032338 0.000013846 3 1 -0.000045891 0.000015393 0.000034083 4 6 -0.000250794 0.000189972 0.000007246 5 1 0.000123325 -0.000059143 -0.000078183 6 6 -0.000114297 0.000056684 -0.000046214 7 1 0.000092644 -0.000042827 0.000050804 8 6 0.000008436 0.000125738 0.000205086 9 1 0.000097240 0.000007930 -0.000088022 10 1 -0.000164999 -0.000029147 -0.000023094 11 6 -0.000033663 0.000076809 0.000012923 12 1 0.000033761 -0.000075085 0.000008897 13 1 0.000017124 -0.000048880 0.000010130 14 6 0.000037034 -0.000201731 -0.000086984 15 1 0.000085142 0.000040887 0.000056171 16 1 -0.000039812 0.000032151 -0.000060163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250794 RMS 0.000091024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178289 RMS 0.000045923 Search for a local minimum. Step number 13 out of a maximum of 99 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= -8.17D-08 DEPred=-7.91D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.76D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00022 0.00559 0.01562 0.01742 0.02484 Eigenvalues --- 0.03034 0.03454 0.04132 0.04840 0.05099 Eigenvalues --- 0.05516 0.05994 0.06396 0.08197 0.08643 Eigenvalues --- 0.08945 0.09361 0.10043 0.10328 0.12016 Eigenvalues --- 0.12666 0.15872 0.16076 0.16634 0.20039 Eigenvalues --- 0.21745 0.27732 0.29434 0.30493 0.32450 Eigenvalues --- 0.32722 0.32843 0.32945 0.32974 0.33115 Eigenvalues --- 0.34049 0.34802 0.37123 0.38533 0.44928 Eigenvalues --- 0.55880 0.64819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.04534479D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96845 -0.05908 0.00000 0.00000 0.09063 Iteration 1 RMS(Cart)= 0.00287339 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09993 0.00001 0.00000 -0.00007 -0.00007 2.09987 R2 2.09117 -0.00005 -0.00007 0.00012 0.00004 2.09121 R3 2.83404 0.00015 0.00009 0.00004 0.00014 2.83418 R4 2.91141 0.00002 -0.00003 0.00009 0.00006 2.91146 R5 2.04977 0.00004 -0.00001 -0.00012 -0.00013 2.04964 R6 2.52755 0.00000 0.00000 0.00000 0.00001 2.52756 R7 2.04951 -0.00010 -0.00007 0.00017 0.00011 2.04961 R8 2.83503 0.00003 0.00002 0.00000 0.00001 2.83504 R9 2.09904 -0.00009 -0.00004 0.00002 -0.00002 2.09902 R10 2.08954 0.00016 0.00007 -0.00008 -0.00001 2.08954 R11 2.90780 0.00018 0.00013 -0.00007 0.00006 2.90786 R12 2.08982 0.00007 0.00002 0.00010 0.00011 2.08994 R13 2.09291 0.00001 0.00000 -0.00001 0.00000 2.09291 R14 2.91105 0.00000 0.00002 -0.00016 -0.00014 2.91092 R15 2.09381 -0.00008 -0.00005 0.00000 -0.00005 2.09376 R16 2.08967 -0.00004 -0.00003 -0.00004 -0.00007 2.08960 A1 1.84850 0.00002 0.00009 -0.00011 -0.00002 1.84847 A2 1.89167 0.00000 0.00009 -0.00041 -0.00032 1.89135 A3 1.90955 -0.00002 -0.00004 0.00001 -0.00003 1.90952 A4 1.93555 0.00000 0.00014 -0.00044 -0.00030 1.93525 A5 1.90976 -0.00001 0.00015 -0.00029 -0.00013 1.90963 A6 1.96495 0.00002 -0.00040 0.00116 0.00076 1.96571 A7 2.03804 -0.00013 -0.00002 -0.00046 -0.00048 2.03756 A8 2.09632 0.00001 -0.00022 0.00043 0.00022 2.09654 A9 2.14875 0.00012 0.00024 0.00002 0.00026 2.14901 A10 2.15220 -0.00003 0.00003 -0.00023 -0.00020 2.15200 A11 2.09078 -0.00003 -0.00013 0.00015 0.00002 2.09080 A12 2.04020 0.00006 0.00010 0.00008 0.00018 2.04038 A13 1.90059 0.00000 -0.00006 0.00032 0.00026 1.90085 A14 1.93935 0.00000 0.00003 0.00029 0.00032 1.93967 A15 1.94194 0.00001 0.00008 -0.00070 -0.00062 1.94133 A16 1.85049 0.00003 0.00008 0.00012 0.00020 1.85069 A17 1.91454 -0.00003 -0.00009 -0.00004 -0.00014 1.91440 A18 1.91459 0.00000 -0.00004 0.00005 0.00001 1.91461 A19 1.89808 0.00002 0.00013 -0.00024 -0.00011 1.89796 A20 1.89502 0.00002 0.00002 0.00004 0.00007 1.89509 A21 2.00808 -0.00002 -0.00024 0.00057 0.00034 2.00842 A22 1.84876 -0.00003 -0.00007 -0.00006 -0.00012 1.84864 A23 1.91235 0.00001 0.00008 -0.00015 -0.00007 1.91227 A24 1.89490 0.00000 0.00009 -0.00022 -0.00013 1.89477 A25 1.99868 0.00000 0.00001 -0.00042 -0.00041 1.99828 A26 1.89307 0.00001 0.00002 -0.00006 -0.00004 1.89303 A27 1.90503 -0.00001 -0.00008 0.00025 0.00017 1.90520 A28 1.89900 -0.00002 -0.00007 0.00025 0.00018 1.89918 A29 1.91274 0.00001 0.00009 0.00003 0.00012 1.91286 A30 1.84934 0.00000 0.00002 -0.00002 0.00000 1.84935 D1 1.71218 0.00005 0.00188 -0.00419 -0.00230 1.70988 D2 -1.41746 0.00004 0.00155 -0.00346 -0.00191 -1.41937 D3 -0.30992 0.00004 0.00164 -0.00357 -0.00192 -0.31184 D4 2.84362 0.00003 0.00131 -0.00284 -0.00153 2.84209 D5 -2.45628 0.00003 0.00163 -0.00371 -0.00208 -2.45836 D6 0.69727 0.00002 0.00129 -0.00298 -0.00168 0.69558 D7 -0.64445 -0.00001 -0.00260 0.00814 0.00554 -0.63891 D8 -2.64847 0.00001 -0.00260 0.00831 0.00571 -2.64276 D9 1.50771 0.00000 -0.00257 0.00817 0.00559 1.51331 D10 1.37353 -0.00001 -0.00243 0.00785 0.00542 1.37894 D11 -0.63050 0.00001 -0.00243 0.00802 0.00559 -0.62491 D12 -2.75750 0.00001 -0.00241 0.00788 0.00547 -2.75202 D13 -2.74894 0.00000 -0.00242 0.00789 0.00547 -2.74347 D14 1.53022 0.00001 -0.00242 0.00805 0.00564 1.53586 D15 -0.59677 0.00001 -0.00239 0.00791 0.00552 -0.59125 D16 3.13111 -0.00001 -0.00005 -0.00022 -0.00026 3.13085 D17 -0.01223 -0.00001 0.00003 -0.00085 -0.00082 -0.01306 D18 0.00226 -0.00002 -0.00040 0.00056 0.00016 0.00242 D19 -3.14108 -0.00002 -0.00033 -0.00007 -0.00040 -3.14148 D20 1.38317 -0.00002 -0.00038 -0.00024 -0.00061 1.38255 D21 -2.86806 0.00001 -0.00030 0.00027 -0.00003 -2.86809 D22 -0.72916 0.00001 -0.00027 0.00005 -0.00022 -0.72939 D23 -1.76007 -0.00002 -0.00031 -0.00083 -0.00114 -1.76121 D24 0.27189 0.00002 -0.00023 -0.00033 -0.00056 0.27134 D25 2.41079 0.00002 -0.00020 -0.00055 -0.00075 2.41004 D26 0.75307 0.00003 -0.00090 0.00507 0.00417 0.75724 D27 -1.37138 0.00004 -0.00084 0.00507 0.00424 -1.36714 D28 2.90445 0.00003 -0.00083 0.00499 0.00416 2.90861 D29 -1.35106 0.00004 -0.00081 0.00515 0.00433 -1.34673 D30 2.80767 0.00005 -0.00075 0.00515 0.00440 2.81207 D31 0.80032 0.00005 -0.00075 0.00507 0.00433 0.80464 D32 2.90618 0.00003 -0.00084 0.00500 0.00416 2.91034 D33 0.78172 0.00004 -0.00077 0.00500 0.00423 0.78596 D34 -1.22563 0.00004 -0.00077 0.00492 0.00415 -1.22147 D35 -0.10694 -0.00001 0.00221 -0.00886 -0.00665 -0.11358 D36 2.01427 0.00000 0.00220 -0.00903 -0.00684 2.00743 D37 -2.25417 0.00000 0.00223 -0.00890 -0.00667 -2.26083 D38 2.03762 0.00001 0.00226 -0.00888 -0.00661 2.03101 D39 -2.12436 0.00001 0.00225 -0.00905 -0.00680 -2.13116 D40 -0.10961 0.00001 0.00229 -0.00892 -0.00663 -0.11624 D41 -2.23400 -0.00002 0.00227 -0.00914 -0.00687 -2.24087 D42 -0.11280 -0.00001 0.00226 -0.00932 -0.00706 -0.11985 D43 1.90195 -0.00001 0.00230 -0.00918 -0.00689 1.89507 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.011010 0.001800 NO RMS Displacement 0.002873 0.001200 NO Predicted change in Energy=-7.740308D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051391 1.762334 -0.017998 2 1 0 -0.980297 1.786083 1.090673 3 1 0 -0.009539 1.795447 -0.389556 4 6 0 -1.818201 2.970033 -0.468349 5 1 0 -1.235484 3.820310 -0.805803 6 6 0 -3.155138 2.969580 -0.428592 7 1 0 -3.760200 3.817004 -0.732150 8 6 0 -3.886202 1.750907 0.052141 9 1 0 -3.861407 1.730852 1.162439 10 1 0 -4.954905 1.790344 -0.228873 11 6 0 -1.711190 0.442281 -0.460516 12 1 0 -1.371243 -0.367697 0.211416 13 1 0 -1.333852 0.179567 -1.468087 14 6 0 -3.250810 0.464464 -0.503888 15 1 0 -3.580608 0.335647 -1.553764 16 1 0 -3.650022 -0.405870 0.049174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111201 0.000000 3 H 1.106619 1.770179 0.000000 4 C 1.499784 2.129406 2.158035 0.000000 5 H 2.211287 2.792816 2.403387 1.084622 0.000000 6 C 2.460037 2.904955 3.357812 1.337528 2.133332 7 H 3.474094 3.895534 4.274520 2.135021 2.525793 8 C 2.835702 3.086109 3.901999 2.456381 3.470563 9 H 3.048050 2.882532 4.153281 2.893048 3.890409 10 H 3.909306 4.187926 4.947978 3.359751 4.276413 11 C 1.540681 2.178576 2.175249 2.530028 3.428789 12 H 2.166095 2.358961 2.625756 3.435446 4.311909 13 H 2.165108 3.041898 2.351191 3.003460 3.701797 14 C 2.599616 3.073195 3.505770 2.886436 3.926117 15 H 3.284959 3.982264 4.029755 3.350253 4.266372 16 H 3.385042 3.607882 4.276844 3.875580 4.941820 6 7 8 9 10 6 C 0.000000 7 H 1.084608 0.000000 8 C 1.500241 2.213537 0.000000 9 H 2.136502 2.819883 1.110755 0.000000 10 H 2.160936 2.405817 1.105735 1.770600 0.000000 11 C 2.910884 3.957396 2.589594 2.986274 3.520315 12 H 3.837878 4.910107 3.292243 3.392531 4.206379 13 H 3.490244 4.433927 3.360757 3.964174 4.152381 14 C 2.508073 3.398692 1.538774 2.180186 2.176587 15 H 2.895624 3.581501 2.162240 3.066464 2.400036 16 H 3.444827 4.295960 2.169672 2.418599 2.569705 11 12 13 14 15 11 C 0.000000 12 H 1.105948 0.000000 13 H 1.107520 1.766812 0.000000 14 C 1.540391 2.176447 2.164618 0.000000 15 H 2.168245 2.914077 2.253799 1.107971 0.000000 16 H 2.176745 2.284867 2.830099 1.105771 1.767506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.407628 0.227284 0.296710 2 1 0 1.460064 0.268020 1.405926 3 1 0 2.447580 0.350724 -0.060876 4 6 0 0.541777 1.356452 -0.177246 5 1 0 1.050375 2.252568 -0.515934 6 6 0 -0.790118 1.235710 -0.155810 7 1 0 -1.464578 2.022101 -0.476851 8 6 0 -1.415342 -0.039293 0.328118 9 1 0 -1.405087 -0.046344 1.438803 10 1 0 -2.479024 -0.099185 0.032073 11 6 0 0.876015 -1.151131 -0.140390 12 1 0 1.277703 -1.920616 0.544928 13 1 0 1.290192 -1.388396 -1.139772 14 6 0 -0.658540 -1.268424 -0.205094 15 1 0 -0.959992 -1.436579 -1.257924 16 1 0 -0.985747 -2.165877 0.351901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6132861 4.5942914 2.5755618 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4411599291 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000004 -0.000023 -0.001894 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178985875573E-02 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 0.9999 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 0.000188238 -0.000025727 -0.000053923 2 1 -0.000050931 -0.000039318 0.000034998 3 1 -0.000045406 0.000011118 0.000039088 4 6 -0.000252392 0.000096934 0.000048090 5 1 0.000114912 -0.000014153 -0.000095813 6 6 -0.000119642 0.000086012 -0.000077879 7 1 0.000093678 -0.000070450 0.000068794 8 6 0.000038490 0.000087420 0.000205695 9 1 0.000083673 0.000025121 -0.000089554 10 1 -0.000151173 -0.000008773 -0.000019590 11 6 -0.000006215 0.000041346 0.000021408 12 1 0.000029110 -0.000054286 0.000002939 13 1 0.000020365 -0.000049849 0.000009487 14 6 0.000013077 -0.000149292 -0.000080431 15 1 0.000082790 0.000042409 0.000038840 16 1 -0.000038573 0.000021488 -0.000052151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252392 RMS 0.000083602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153473 RMS 0.000042340 Search for a local minimum. Step number 14 out of a maximum of 99 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 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.58D-06 DEPred=-7.74D-07 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 1.4270D+00 8.9042D-02 Trust test= 2.05D+00 RLast= 2.97D-02 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.19664 0.00000 0.00285 0.01253 0.01664 Eigenvalues --- 0.02307 0.02997 0.03438 0.04118 0.04935 Eigenvalues --- 0.05069 0.05564 0.06082 0.06677 0.07954 Eigenvalues --- 0.08707 0.09113 0.09999 0.10351 0.11349 Eigenvalues --- 0.12018 0.12609 0.15976 0.16467 0.19366 Eigenvalues --- 0.21643 0.25989 0.29108 0.29301 0.31250 Eigenvalues --- 0.31968 0.32730 0.32824 0.32958 0.33054 Eigenvalues --- 0.33124 0.33800 0.35445 0.37708 0.43305 Eigenvalues --- 0.53874 0.62389 Eigenvalue 2 is 2.56D-06 Eigenvector: D42 D43 D41 D36 D39 1 -0.24274 -0.23507 -0.23502 -0.23365 -0.23029 D37 D35 D40 D38 D14 1 -0.22598 -0.22594 -0.22263 -0.22258 0.18822 Use linear search instead of GDIIS. RFO step: Lambda=-1.96637345D-01 EMin=-1.96637230D-01 I= 1 Eig= -1.97D-01 Dot1= 8.89D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.89D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.20D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06944557 RMS(Int)= 0.00761654 Iteration 2 RMS(Cart)= 0.00730498 RMS(Int)= 0.00163690 Iteration 3 RMS(Cart)= 0.00014291 RMS(Int)= 0.00163214 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00163214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09987 0.00003 0.00000 -0.07013 -0.07013 2.02974 R2 2.09121 -0.00006 0.00000 -0.01499 -0.01499 2.07621 R3 2.83418 0.00013 0.00000 0.12757 0.12835 2.96253 R4 2.91146 0.00002 0.00000 -0.01229 -0.01238 2.89908 R5 2.04964 0.00008 0.00000 -0.11653 -0.11653 1.93310 R6 2.52756 -0.00002 0.00000 0.03885 0.03915 2.56671 R7 2.04961 -0.00013 0.00000 0.07814 0.07814 2.12775 R8 2.83504 0.00000 0.00000 0.09870 0.09826 2.93331 R9 2.09902 -0.00009 0.00000 -0.02301 -0.02301 2.07602 R10 2.08954 0.00015 0.00000 0.07818 0.07818 2.16772 R11 2.90786 0.00015 0.00000 0.13227 0.13212 3.03998 R12 2.08994 0.00005 0.00000 0.09257 0.09257 2.18251 R13 2.09291 0.00001 0.00000 -0.00294 -0.00294 2.08997 R14 2.91092 0.00002 0.00000 -0.09603 -0.09642 2.81450 R15 2.09376 -0.00007 0.00000 -0.08139 -0.08139 2.01238 R16 2.08960 -0.00003 0.00000 -0.05617 -0.05617 2.03344 A1 1.84847 0.00001 0.00000 0.02281 0.02194 1.87041 A2 1.89135 0.00000 0.00000 -0.03171 -0.03237 1.85899 A3 1.90952 -0.00003 0.00000 0.02116 0.02058 1.93010 A4 1.93525 0.00000 0.00000 -0.04561 -0.04624 1.88901 A5 1.90963 -0.00001 0.00000 0.00756 0.00784 1.91747 A6 1.96571 0.00002 0.00000 0.02607 0.02731 1.99303 A7 2.03756 -0.00010 0.00000 -0.20156 -0.20187 1.83569 A8 2.09654 0.00003 0.00000 -0.07329 -0.07274 2.02380 A9 2.14901 0.00008 0.00000 0.27500 0.27468 2.42369 A10 2.15200 -0.00001 0.00000 -0.12084 -0.12064 2.03137 A11 2.09080 -0.00003 0.00000 0.02636 0.02554 2.11634 A12 2.04038 0.00004 0.00000 0.09441 0.09440 2.13478 A13 1.90085 0.00000 0.00000 0.03657 0.03374 1.93459 A14 1.93967 -0.00001 0.00000 0.09351 0.09325 2.03292 A15 1.94133 0.00001 0.00000 0.01446 0.01396 1.95528 A16 1.85069 0.00002 0.00000 0.07053 0.05917 1.90987 A17 1.91440 -0.00002 0.00000 -0.12482 -0.12495 1.78945 A18 1.91461 0.00001 0.00000 -0.09010 -0.09122 1.82339 A19 1.89796 0.00002 0.00000 0.01231 0.01300 1.91096 A20 1.89509 0.00002 0.00000 -0.00106 -0.00060 1.89449 A21 2.00842 -0.00004 0.00000 0.06386 0.06278 2.07120 A22 1.84864 -0.00003 0.00000 -0.02417 -0.02511 1.82353 A23 1.91227 0.00002 0.00000 -0.03377 -0.03475 1.87753 A24 1.89477 0.00001 0.00000 -0.02406 -0.02449 1.87028 A25 1.99828 0.00001 0.00000 -0.03169 -0.03238 1.96590 A26 1.89303 0.00001 0.00000 -0.00043 0.00002 1.89305 A27 1.90520 -0.00001 0.00000 -0.01398 -0.01336 1.89184 A28 1.89918 -0.00002 0.00000 0.01465 0.01423 1.91341 A29 1.91286 0.00001 0.00000 0.04447 0.04481 1.95766 A30 1.84935 0.00001 0.00000 -0.01217 -0.01284 1.83651 D1 1.70988 0.00006 0.00000 0.00327 0.00217 1.71205 D2 -1.41937 0.00005 0.00000 -0.01210 -0.01073 -1.43010 D3 -0.31184 0.00004 0.00000 0.01957 0.01771 -0.29414 D4 2.84209 0.00003 0.00000 0.00420 0.00481 2.84690 D5 -2.45836 0.00003 0.00000 0.02477 0.02280 -2.43556 D6 0.69558 0.00002 0.00000 0.00940 0.00990 0.70548 D7 -0.63891 -0.00001 0.00000 -0.03568 -0.03604 -0.67495 D8 -2.64276 0.00001 0.00000 -0.01309 -0.01288 -2.65564 D9 1.51331 0.00001 0.00000 -0.02487 -0.02478 1.48853 D10 1.37894 -0.00001 0.00000 0.00774 0.00723 1.38618 D11 -0.62491 0.00001 0.00000 0.03033 0.03039 -0.59452 D12 -2.75202 0.00000 0.00000 0.01855 0.01850 -2.73353 D13 -2.74347 0.00000 0.00000 -0.02727 -0.02769 -2.77116 D14 1.53586 0.00002 0.00000 -0.00468 -0.00453 1.53133 D15 -0.59125 0.00002 0.00000 -0.01645 -0.01643 -0.60768 D16 3.13085 -0.00002 0.00000 0.00265 0.00088 3.13173 D17 -0.01306 0.00000 0.00000 -0.03707 -0.03608 -0.04913 D18 0.00242 -0.00003 0.00000 -0.01004 -0.01310 -0.01067 D19 -3.14148 -0.00001 0.00000 -0.04976 -0.05006 3.09165 D20 1.38255 -0.00001 0.00000 -0.06515 -0.06699 1.31557 D21 -2.86809 0.00000 0.00000 0.09646 0.09893 -2.76916 D22 -0.72939 0.00000 0.00000 0.05709 0.05778 -0.67161 D23 -1.76121 0.00000 0.00000 -0.10265 -0.10645 -1.86766 D24 0.27134 0.00001 0.00000 0.05896 0.05947 0.33081 D25 2.41004 0.00002 0.00000 0.01959 0.01832 2.42836 D26 0.75724 0.00003 0.00000 -0.03348 -0.03347 0.72377 D27 -1.36714 0.00004 0.00000 -0.03069 -0.03025 -1.39739 D28 2.90861 0.00004 0.00000 -0.00863 -0.00818 2.90044 D29 -1.34673 0.00004 0.00000 -0.00591 -0.00451 -1.35124 D30 2.81207 0.00005 0.00000 -0.00312 -0.00129 2.81078 D31 0.80464 0.00005 0.00000 0.01894 0.02078 0.82542 D32 2.91034 0.00002 0.00000 0.03226 0.02918 2.93952 D33 0.78596 0.00003 0.00000 0.03505 0.03241 0.81836 D34 -1.22147 0.00003 0.00000 0.05712 0.05448 -1.16700 D35 -0.11358 -0.00001 0.00000 0.00908 0.00912 -0.10446 D36 2.00743 0.00000 0.00000 -0.00210 -0.00234 2.00509 D37 -2.26083 0.00000 0.00000 0.01583 0.01623 -2.24461 D38 2.03101 0.00000 0.00000 0.04511 0.04437 2.07537 D39 -2.13116 0.00001 0.00000 0.03393 0.03290 -2.09826 D40 -0.11624 0.00001 0.00000 0.05186 0.05147 -0.06477 D41 -2.24087 -0.00002 0.00000 -0.01511 -0.01466 -2.25552 D42 -0.11985 -0.00001 0.00000 -0.02629 -0.02612 -0.14597 D43 1.89507 -0.00001 0.00000 -0.00836 -0.00755 1.88752 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.288824 0.001800 NO RMS Displacement 0.071978 0.001200 NO Predicted change in Energy=-3.528461D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069317 1.779161 -0.023424 2 1 0 -1.000692 1.836272 1.046951 3 1 0 -0.043984 1.815244 -0.416488 4 6 0 -1.819869 3.073492 -0.491479 5 1 0 -1.082644 3.719831 -0.783337 6 6 0 -3.175051 3.038050 -0.407477 7 1 0 -3.721083 3.967547 -0.732543 8 6 0 -3.919782 1.759499 0.061701 9 1 0 -3.830246 1.631818 1.149156 10 1 0 -5.021722 1.668362 -0.243714 11 6 0 -1.745918 0.470540 -0.451523 12 1 0 -1.391690 -0.388661 0.234164 13 1 0 -1.373836 0.194276 -1.455712 14 6 0 -3.233455 0.419333 -0.504680 15 1 0 -3.550798 0.277371 -1.511238 16 1 0 -3.630401 -0.420853 0.037909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074091 0.000000 3 H 1.098685 1.748538 0.000000 4 C 1.567704 2.137412 2.177747 0.000000 5 H 2.084189 2.627635 2.200192 1.022955 0.000000 6 C 2.483227 2.878796 3.361386 1.358245 2.232546 7 H 3.510519 3.887089 4.272395 2.114724 2.650528 8 C 2.851804 3.081833 3.905584 2.538152 3.550541 9 H 3.003229 2.838772 4.101301 2.968455 3.955205 10 H 3.960090 4.226427 4.982901 3.505372 4.473930 11 C 1.534128 2.160095 2.169340 2.604309 3.332855 12 H 2.206746 2.400797 2.663993 3.563200 4.243881 13 H 2.157787 3.016407 2.340092 3.068970 3.600892 14 C 2.600815 3.066024 3.482682 3.007151 3.949294 15 H 3.259865 3.934151 3.982622 3.443010 4.297925 16 H 3.376830 3.609452 4.250764 3.970985 4.930596 6 7 8 9 10 6 C 0.000000 7 H 1.125959 0.000000 8 C 1.552239 2.354949 0.000000 9 H 2.197698 3.001390 1.098580 0.000000 10 H 2.305007 2.686423 1.147107 1.833313 0.000000 11 C 2.938787 4.026078 2.578856 2.873181 3.494117 12 H 3.915920 5.033601 3.321984 3.296377 4.199624 13 H 3.525653 4.502235 3.351762 3.858215 4.116909 14 C 2.621172 3.588806 1.608688 2.135756 2.196833 15 H 2.996803 3.775283 2.192485 2.998386 2.388533 16 H 3.517062 4.456442 2.199600 2.342705 2.525847 11 12 13 14 15 11 C 0.000000 12 H 1.154933 0.000000 13 H 1.105966 1.787684 0.000000 14 C 1.489367 2.142625 2.100785 0.000000 15 H 2.101881 2.855131 2.179255 1.064903 0.000000 16 H 2.141356 2.247527 2.775135 1.076049 1.701091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 0.632865 -1.265599 0.302820 2 1 0 0.707949 -1.282632 1.374148 3 1 0 1.063607 -2.206068 -0.067434 4 6 0 1.538728 -0.084239 -0.188602 5 1 0 2.420736 -0.521085 -0.467283 6 6 0 0.982382 1.153664 -0.134697 7 1 0 1.630149 2.008773 -0.476704 8 6 0 -0.486368 1.357307 0.324377 9 1 0 -0.573729 1.250019 1.414210 10 1 0 -0.994804 2.331372 -0.005088 11 6 0 -0.833878 -1.156676 -0.133470 12 1 0 -1.492253 -1.799615 0.564415 13 1 0 -0.941179 -1.629174 -1.127650 14 6 0 -1.455355 0.194091 -0.219561 15 1 0 -1.705000 0.409159 -1.232202 16 1 0 -2.385724 0.247960 0.318391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6297076 4.3436217 2.4932428 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5280886963 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.807909 -0.000821 0.004186 0.589292 Ang= -72.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.236684764350E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0011 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 -0.017938499 0.015320366 -0.017100836 2 1 0.001287902 -0.000407310 0.016619632 3 1 0.002944875 -0.001552425 -0.000919767 4 6 -0.028739070 -0.069343145 0.025303024 5 1 0.003144858 0.033121671 -0.011768839 6 6 0.010603854 -0.002222957 -0.006527165 7 1 -0.000066668 -0.022527486 0.008965705 8 6 0.013657998 -0.005345778 -0.025268712 9 1 -0.003932139 0.009198861 0.003143580 10 1 0.023111997 0.012707307 0.006177755 11 6 0.033370087 -0.018981397 0.010166969 12 1 -0.001884424 0.016980759 -0.010199961 13 1 0.004915087 -0.000117240 -0.002199127 14 6 -0.025831439 0.043648533 0.014816715 15 1 -0.008946898 -0.000498294 -0.021155439 16 1 -0.005697521 -0.009981465 0.009946468 ------------------------------------------------------------------- Cartesian Forces: Max 0.069343145 RMS 0.018628655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047649753 RMS 0.011252641 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 15 14 ITU= 0 1 0 0 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99835. Iteration 1 RMS(Cart)= 0.06600956 RMS(Int)= 0.00957804 Iteration 2 RMS(Cart)= 0.01252592 RMS(Int)= 0.00030992 Iteration 3 RMS(Cart)= 0.00032070 RMS(Int)= 0.00000268 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02974 0.01662 0.07001 0.00000 0.07001 2.09975 R2 2.07621 0.00303 0.01497 0.00000 0.01497 2.09118 R3 2.96253 -0.02093 -0.12814 0.00000 -0.12814 2.83439 R4 2.89908 -0.00768 0.01236 0.00000 0.01236 2.91144 R5 1.93310 0.02655 0.11634 0.00000 0.11634 2.04945 R6 2.56671 -0.03305 -0.03908 0.00000 -0.03908 2.52763 R7 2.12775 -0.02115 -0.07801 0.00000 -0.07801 2.04974 R8 2.93331 -0.04765 -0.09810 0.00000 -0.09810 2.83521 R9 2.07602 0.00172 0.02297 0.00000 0.02297 2.09898 R10 2.16772 -0.02486 -0.07805 0.00000 -0.07805 2.08967 R11 3.03998 -0.02699 -0.13190 0.00000 -0.13190 2.90808 R12 2.18251 -0.01927 -0.09242 0.00000 -0.09242 2.09009 R13 2.08997 0.00368 0.00293 0.00000 0.00293 2.09290 R14 2.81450 0.02897 0.09626 0.00000 0.09626 2.91076 R15 2.01238 0.02273 0.08125 0.00000 0.08125 2.09363 R16 2.03344 0.01491 0.05607 0.00000 0.05607 2.08951 A1 1.87041 -0.00090 -0.02190 0.00000 -0.02190 1.84851 A2 1.85899 0.00147 0.03231 0.00000 0.03231 1.89130 A3 1.93010 0.00317 -0.02055 0.00000 -0.02055 1.90955 A4 1.88901 0.00570 0.04617 0.00000 0.04617 1.93518 A5 1.91747 -0.00080 -0.00783 0.00000 -0.00783 1.90964 A6 1.99303 -0.00815 -0.02727 0.00000 -0.02727 1.96576 A7 1.83569 0.01667 0.20154 0.00000 0.20154 2.03723 A8 2.02380 0.01152 0.07262 0.00000 0.07262 2.09642 A9 2.42369 -0.02820 -0.27423 0.00000 -0.27423 2.14947 A10 2.03137 0.00944 0.12044 0.00000 0.12044 2.15180 A11 2.11634 0.00648 -0.02550 0.00000 -0.02550 2.09084 A12 2.13478 -0.01581 -0.09424 0.00000 -0.09424 2.04054 A13 1.93459 -0.00418 -0.03369 0.00000 -0.03369 1.90091 A14 2.03292 -0.00750 -0.09309 0.00000 -0.09309 1.93983 A15 1.95528 -0.00059 -0.01393 0.00000 -0.01393 1.94135 A16 1.90987 -0.00049 -0.05907 0.00000 -0.05906 1.85081 A17 1.78945 0.01030 0.12475 0.00000 0.12475 1.91420 A18 1.82339 0.00519 0.09107 0.00000 0.09107 1.91446 A19 1.91096 -0.00032 -0.01298 0.00000 -0.01298 1.89799 A20 1.89449 0.00322 0.00060 0.00000 0.00059 1.89508 A21 2.07120 -0.01459 -0.06268 0.00000 -0.06268 2.00852 A22 1.82353 -0.00218 0.02507 0.00000 0.02507 1.84860 A23 1.87753 0.00984 0.03469 0.00000 0.03469 1.91222 A24 1.87028 0.00540 0.02445 0.00000 0.02445 1.89473 A25 1.96590 0.00174 0.03232 0.00000 0.03232 1.99822 A26 1.89305 -0.00333 -0.00002 0.00000 -0.00002 1.89303 A27 1.89184 -0.00093 0.01334 0.00000 0.01334 1.90518 A28 1.91341 0.00117 -0.01421 0.00000 -0.01421 1.89921 A29 1.95766 0.00001 -0.04473 0.00000 -0.04473 1.91293 A30 1.83651 0.00115 0.01282 0.00000 0.01282 1.84933 D1 1.71205 0.00187 -0.00217 0.00000 -0.00217 1.70988 D2 -1.43010 0.00387 0.01071 0.00000 0.01071 -1.41939 D3 -0.29414 -0.00056 -0.01768 0.00000 -0.01767 -0.31181 D4 2.84690 0.00143 -0.00480 0.00000 -0.00480 2.84210 D5 -2.43556 0.00176 -0.02276 0.00000 -0.02276 -2.45831 D6 0.70548 0.00376 -0.00988 0.00000 -0.00988 0.69560 D7 -0.67495 -0.00001 0.03598 0.00000 0.03598 -0.63897 D8 -2.65564 0.00102 0.01286 0.00000 0.01286 -2.64279 D9 1.48853 0.00179 0.02473 0.00000 0.02473 1.51327 D10 1.38618 0.00033 -0.00722 0.00000 -0.00722 1.37896 D11 -0.59452 0.00136 -0.03034 0.00000 -0.03034 -0.62486 D12 -2.73353 0.00213 -0.01847 0.00000 -0.01847 -2.75199 D13 -2.77116 0.00141 0.02765 0.00000 0.02765 -2.74352 D14 1.53133 0.00244 0.00453 0.00000 0.00453 1.53585 D15 -0.60768 0.00321 0.01640 0.00000 0.01640 -0.59128 D16 3.13173 -0.00250 -0.00088 0.00000 -0.00088 3.13085 D17 -0.04913 0.00031 0.03602 0.00000 0.03602 -0.01312 D18 -0.01067 0.00046 0.01308 0.00000 0.01308 0.00241 D19 3.09165 0.00327 0.04997 0.00000 0.04997 -3.14156 D20 1.31557 0.00299 0.06688 0.00000 0.06688 1.38245 D21 -2.76916 -0.00766 -0.09877 0.00000 -0.09877 -2.86793 D22 -0.67161 -0.00680 -0.05768 0.00000 -0.05769 -0.72929 D23 -1.86766 0.00657 0.10627 0.00000 0.10628 -1.76137 D24 0.33081 -0.00407 -0.05937 0.00000 -0.05937 0.27143 D25 2.42836 -0.00322 -0.01829 0.00000 -0.01829 2.41007 D26 0.72377 0.00182 0.03341 0.00000 0.03341 0.75719 D27 -1.39739 0.00153 0.03020 0.00000 0.03019 -1.36719 D28 2.90044 0.00235 0.00816 0.00000 0.00816 2.90860 D29 -1.35124 0.00101 0.00451 0.00000 0.00451 -1.34674 D30 2.81078 0.00072 0.00129 0.00000 0.00129 2.81207 D31 0.82542 0.00154 -0.02074 0.00000 -0.02075 0.80467 D32 2.93952 -0.00426 -0.02913 0.00000 -0.02913 2.91039 D33 0.81836 -0.00455 -0.03235 0.00000 -0.03235 0.78601 D34 -1.16700 -0.00373 -0.05439 0.00000 -0.05438 -1.22138 D35 -0.10446 0.00184 -0.00911 0.00000 -0.00911 -0.11357 D36 2.00509 -0.00041 0.00234 0.00000 0.00234 2.00743 D37 -2.24461 0.00175 -0.01620 0.00000 -0.01620 -2.26081 D38 2.07537 -0.00106 -0.04429 0.00000 -0.04429 2.03108 D39 -2.09826 -0.00331 -0.03285 0.00000 -0.03285 -2.13111 D40 -0.06477 -0.00115 -0.05139 0.00000 -0.05139 -0.11616 D41 -2.25552 0.00348 0.01463 0.00000 0.01463 -2.24089 D42 -0.14597 0.00123 0.02608 0.00000 0.02608 -0.11990 D43 1.88752 0.00340 0.00754 0.00000 0.00754 1.89505 Item Value Threshold Converged? Maximum Force 0.047650 0.000450 NO RMS Force 0.011253 0.000300 NO Maximum Displacement 0.287973 0.001800 NO RMS Displacement 0.071856 0.001200 NO Predicted change in Energy=-6.498891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051405 1.762270 -0.018003 2 1 0 -0.980318 1.786077 1.090605 3 1 0 -0.009577 1.795315 -0.389595 4 6 0 -1.818112 2.970158 -0.468393 5 1 0 -1.235033 3.820082 -0.805784 6 6 0 -3.155081 2.969734 -0.428567 7 1 0 -3.759999 3.817333 -0.732169 8 6 0 -3.886249 1.751011 0.052152 9 1 0 -3.861355 1.730779 1.162423 10 1 0 -4.955016 1.790309 -0.228906 11 6 0 -1.711319 0.442277 -0.460493 12 1 0 -1.371404 -0.367799 0.211469 13 1 0 -1.334005 0.179511 -1.468056 14 6 0 -3.250855 0.464435 -0.503887 15 1 0 -3.580638 0.335611 -1.553692 16 1 0 -3.650122 -0.405819 0.049163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111140 0.000000 3 H 1.106606 1.770145 0.000000 4 C 1.499895 2.129418 2.158069 0.000000 5 H 2.211088 2.792552 2.403047 1.084520 0.000000 6 C 2.460079 2.904914 3.357823 1.337562 2.133534 7 H 3.474162 3.895528 4.274526 2.134996 2.526040 8 C 2.835735 3.086106 3.902011 2.456517 3.470742 9 H 3.047986 2.882463 4.153206 2.893176 3.890578 10 H 3.909405 4.188002 4.948051 3.359995 4.276802 11 C 1.540670 2.178547 2.175239 2.530148 3.428649 12 H 2.166160 2.359028 2.625817 3.435654 4.311815 13 H 2.165096 3.041857 2.351172 3.003563 3.701642 14 C 2.599623 3.073188 3.505737 2.886635 3.926200 15 H 3.284923 3.982189 4.029682 3.350404 4.266470 16 H 3.385034 3.607890 4.276806 3.875738 4.941844 6 7 8 9 10 6 C 0.000000 7 H 1.084677 0.000000 8 C 1.500327 2.213771 0.000000 9 H 2.136606 2.820188 1.110735 0.000000 10 H 2.161174 2.406277 1.105803 1.770716 0.000000 11 C 2.910929 3.957512 2.589577 2.986093 3.520283 12 H 3.838005 4.910313 3.292292 3.392374 4.206380 13 H 3.490301 4.434041 3.360743 3.964007 4.152335 14 C 2.508260 3.399009 1.538890 2.180121 2.176630 15 H 2.895791 3.581823 2.162288 3.066362 2.400024 16 H 3.444946 4.296227 2.169720 2.418474 2.569640 11 12 13 14 15 11 C 0.000000 12 H 1.106029 0.000000 13 H 1.107517 1.766848 0.000000 14 C 1.540307 2.176393 2.164513 0.000000 15 H 2.168137 2.913983 2.253678 1.107900 0.000000 16 H 2.176689 2.284807 2.830011 1.105722 1.767396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.407876 0.225647 0.296722 2 1 0 1.460336 0.266365 1.405876 3 1 0 2.447949 0.347888 -0.060885 4 6 0 0.543349 1.355964 -0.177263 5 1 0 1.053319 2.251211 -0.515859 6 6 0 -0.788713 1.236703 -0.155774 7 1 0 -1.462182 2.024022 -0.476853 8 6 0 -1.415431 -0.037684 0.328112 9 1 0 -1.405080 -0.044933 1.438775 10 1 0 -2.479226 -0.096555 0.032012 11 6 0 0.874643 -1.152129 -0.140379 12 1 0 1.275461 -1.922164 0.544961 13 1 0 1.288552 -1.389884 -1.139753 14 6 0 -0.659952 -1.267764 -0.205121 15 1 0 -0.961563 -1.435578 -1.257885 16 1 0 -0.988204 -2.164794 0.351842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6129836 4.5941706 2.5754196 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4394495509 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000005 0.000575 Ang= -0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.808247 0.000817 -0.004179 -0.588828 Ang= 72.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.178993223423E-02 A.U. after 6 cycles NFock= 5 Conv=0.89D-08 -V/T= 0.9999 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 0.000150350 0.000009911 -0.000085167 2 1 -0.000048708 -0.000040828 0.000060950 3 1 -0.000040759 0.000008676 0.000037717 4 6 -0.000282676 -0.000026961 0.000091355 5 1 0.000102830 0.000037052 -0.000112585 6 6 -0.000106320 0.000076589 -0.000084843 7 1 0.000096941 -0.000110839 0.000085060 8 6 0.000067309 0.000079994 0.000156754 9 1 0.000077059 0.000041037 -0.000087200 10 1 -0.000106775 0.000009668 -0.000009087 11 6 0.000042255 0.000006988 0.000039342 12 1 0.000025183 -0.000024633 -0.000015889 13 1 0.000027911 -0.000050096 0.000006314 14 6 -0.000026544 -0.000064806 -0.000052218 15 1 0.000069070 0.000042426 0.000006132 16 1 -0.000047126 0.000005823 -0.000036634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282676 RMS 0.000078542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164485 RMS 0.000041161 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 15 16 ITU= 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00354 0.01339 0.01640 0.02405 Eigenvalues --- 0.02960 0.03427 0.04151 0.04708 0.05072 Eigenvalues --- 0.05496 0.06019 0.06370 0.08209 0.08595 Eigenvalues --- 0.08916 0.09668 0.10141 0.10368 0.12022 Eigenvalues --- 0.12669 0.13063 0.16094 0.16775 0.20168 Eigenvalues --- 0.21765 0.28253 0.29627 0.31398 0.32581 Eigenvalues --- 0.32747 0.32910 0.32949 0.33122 0.33392 Eigenvalues --- 0.34023 0.35505 0.36347 0.39389 0.43779 Eigenvalues --- 0.56904 0.63865 RFO step: Lambda=-3.64804570D-05 EMin= 2.26509220D-07 Quartic linear search produced a step of 0.00019. Iteration 1 RMS(Cart)= 0.08935726 RMS(Int)= 0.00649524 Iteration 2 RMS(Cart)= 0.00713457 RMS(Int)= 0.00130065 Iteration 3 RMS(Cart)= 0.00003737 RMS(Int)= 0.00130013 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09975 0.00006 0.00000 -0.00047 -0.00047 2.09928 R2 2.09118 -0.00005 0.00000 0.00353 0.00353 2.09471 R3 2.83439 0.00008 0.00000 -0.00278 -0.00229 2.83211 R4 2.91144 0.00000 0.00000 0.00269 0.00177 2.91321 R5 2.04945 0.00012 0.00000 -0.00107 -0.00107 2.04838 R6 2.52763 -0.00008 0.00000 -0.00066 0.00057 2.52820 R7 2.04974 -0.00016 0.00000 0.00286 0.00286 2.05260 R8 2.83521 -0.00009 0.00000 -0.00265 -0.00189 2.83332 R9 2.09898 -0.00009 0.00000 0.00173 0.00173 2.10072 R10 2.08967 0.00011 0.00000 -0.00452 -0.00452 2.08515 R11 2.90808 0.00010 0.00000 -0.00549 -0.00559 2.90249 R12 2.09009 0.00002 0.00000 -0.00001 -0.00001 2.09008 R13 2.09290 0.00002 0.00000 -0.00015 -0.00015 2.09275 R14 2.91076 0.00006 0.00000 -0.00125 -0.00252 2.90824 R15 2.09363 -0.00003 0.00000 0.00216 0.00216 2.09579 R16 2.08951 -0.00001 0.00000 0.00039 0.00039 2.08990 A1 1.84851 0.00001 0.00000 -0.00371 -0.00430 1.84421 A2 1.89130 0.00000 0.00000 -0.00833 -0.00713 1.88418 A3 1.90955 -0.00002 0.00000 0.00058 0.00119 1.91074 A4 1.93518 0.00001 0.00000 -0.00911 -0.00791 1.92727 A5 1.90964 -0.00001 0.00000 -0.00706 -0.00534 1.90430 A6 1.96576 0.00000 0.00000 0.02591 0.02181 1.98757 A7 2.03723 -0.00007 0.00000 -0.00481 -0.00418 2.03305 A8 2.09642 0.00005 0.00000 0.01109 0.00966 2.10608 A9 2.14947 0.00003 0.00000 -0.00648 -0.00582 2.14364 A10 2.15180 0.00001 0.00000 -0.00219 -0.00165 2.15015 A11 2.09084 -0.00002 0.00000 0.00233 0.00114 2.09199 A12 2.04054 0.00002 0.00000 -0.00016 0.00038 2.04092 A13 1.90091 -0.00001 0.00000 0.00617 0.00644 1.90735 A14 1.93983 -0.00003 0.00000 0.00649 0.00752 1.94735 A15 1.94135 0.00001 0.00000 -0.01814 -0.02034 1.92101 A16 1.85081 0.00002 0.00000 0.00040 0.00007 1.85088 A17 1.91420 0.00000 0.00000 0.00118 0.00152 1.91571 A18 1.91446 0.00002 0.00000 0.00484 0.00577 1.92023 A19 1.89799 0.00002 0.00000 -0.00595 -0.00391 1.89407 A20 1.89508 0.00003 0.00000 0.00039 0.00231 1.89739 A21 2.00852 -0.00006 0.00000 0.01126 0.00476 2.01328 A22 1.84860 -0.00003 0.00000 0.00082 -0.00014 1.84846 A23 1.91222 0.00003 0.00000 -0.00243 -0.00051 1.91171 A24 1.89473 0.00002 0.00000 -0.00482 -0.00284 1.89189 A25 1.99822 0.00001 0.00000 -0.01079 -0.01612 1.98211 A26 1.89303 0.00000 0.00000 -0.00087 0.00076 1.89379 A27 1.90518 -0.00002 0.00000 0.00713 0.00875 1.91393 A28 1.89921 -0.00002 0.00000 0.00582 0.00703 1.90623 A29 1.91293 0.00001 0.00000 0.00003 0.00202 1.91495 A30 1.84933 0.00001 0.00000 -0.00063 -0.00144 1.84788 D1 1.70988 0.00006 0.00000 -0.09901 -0.09866 1.61122 D2 -1.41939 0.00006 0.00000 -0.08101 -0.08113 -1.50051 D3 -0.31181 0.00004 0.00000 -0.08462 -0.08513 -0.39694 D4 2.84210 0.00003 0.00000 -0.06662 -0.06759 2.77451 D5 -2.45831 0.00004 0.00000 -0.08742 -0.08805 -2.54636 D6 0.69560 0.00003 0.00000 -0.06942 -0.07051 0.62509 D7 -0.63897 -0.00001 0.00000 0.19187 0.19193 -0.44703 D8 -2.64279 0.00001 0.00000 0.19383 0.19294 -2.44984 D9 1.51327 0.00001 0.00000 0.19207 0.19159 1.70486 D10 1.37896 -0.00001 0.00000 0.18380 0.18447 1.56343 D11 -0.62486 0.00001 0.00000 0.18576 0.18548 -0.43938 D12 -2.75199 0.00001 0.00000 0.18399 0.18413 -2.56786 D13 -2.74352 0.00001 0.00000 0.18504 0.18564 -2.55787 D14 1.53585 0.00002 0.00000 0.18700 0.18665 1.72251 D15 -0.59128 0.00002 0.00000 0.18523 0.18530 -0.40598 D16 3.13085 -0.00002 0.00000 -0.00186 -0.00152 3.12933 D17 -0.01312 0.00000 0.00000 -0.01693 -0.01694 -0.03006 D18 0.00241 -0.00003 0.00000 0.01732 0.01713 0.01954 D19 -3.14156 0.00000 0.00000 0.00225 0.00171 -3.13985 D20 1.38245 -0.00001 0.00000 -0.01140 -0.01141 1.37103 D21 -2.86793 -0.00001 0.00000 -0.00346 -0.00298 -2.87091 D22 -0.72929 -0.00001 0.00000 -0.00545 -0.00468 -0.73397 D23 -1.76137 0.00001 0.00000 -0.02552 -0.02589 -1.78727 D24 0.27143 0.00001 0.00000 -0.01758 -0.01747 0.25397 D25 2.41007 0.00001 0.00000 -0.01958 -0.01916 2.39091 D26 0.75719 0.00003 0.00000 0.12445 0.12352 0.88070 D27 -1.36719 0.00004 0.00000 0.12486 0.12472 -1.24248 D28 2.90860 0.00004 0.00000 0.12229 0.12134 3.02994 D29 -1.34674 0.00004 0.00000 0.12764 0.12748 -1.21926 D30 2.81207 0.00005 0.00000 0.12805 0.12868 2.94075 D31 0.80467 0.00005 0.00000 0.12548 0.12530 0.92998 D32 2.91039 0.00001 0.00000 0.12370 0.12318 3.03358 D33 0.78601 0.00002 0.00000 0.12411 0.12438 0.91040 D34 -1.22138 0.00002 0.00000 0.12154 0.12101 -1.10037 D35 -0.11357 -0.00001 0.00000 -0.21017 -0.21001 -0.32358 D36 2.00743 0.00000 0.00000 -0.21429 -0.21478 1.79265 D37 -2.26081 0.00000 0.00000 -0.21179 -0.21145 -2.47226 D38 2.03108 0.00000 0.00000 -0.21177 -0.21213 1.81895 D39 -2.13111 0.00000 0.00000 -0.21589 -0.21690 -2.34800 D40 -0.11616 0.00001 0.00000 -0.21339 -0.21357 -0.32973 D41 -2.24089 -0.00001 0.00000 -0.21475 -0.21413 -2.45502 D42 -0.11990 -0.00001 0.00000 -0.21887 -0.21889 -0.33879 D43 1.89505 -0.00001 0.00000 -0.21637 -0.21557 1.67949 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.343015 0.001800 NO RMS Displacement 0.091923 0.001200 NO Predicted change in Energy=-1.870700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041543 1.768880 -0.059805 2 1 0 -0.869242 1.833697 1.035724 3 1 0 -0.034725 1.791203 -0.522977 4 6 0 -1.834828 2.970824 -0.474637 5 1 0 -1.267956 3.834111 -0.803806 6 6 0 -3.170580 2.966016 -0.399644 7 1 0 -3.784919 3.817235 -0.678611 8 6 0 -3.887652 1.734812 0.067186 9 1 0 -3.827426 1.672906 1.175477 10 1 0 -4.962734 1.773822 -0.178166 11 6 0 -1.721437 0.426437 -0.394675 12 1 0 -1.461456 -0.305197 0.392985 13 1 0 -1.284562 0.031079 -1.332357 14 6 0 -3.250587 0.484935 -0.558150 15 1 0 -3.503405 0.463646 -1.637784 16 1 0 -3.707436 -0.423121 -0.122491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110889 0.000000 3 H 1.108472 1.768552 0.000000 4 C 1.498685 2.122877 2.152722 0.000000 5 H 2.206803 2.746725 2.402748 1.083956 0.000000 6 C 2.466055 2.939147 3.350968 1.337864 2.130004 7 H 3.479195 3.921039 4.265323 2.135620 2.520132 8 C 2.849144 3.171537 3.898271 2.456702 3.468211 9 H 3.048980 2.965846 4.157322 2.894463 3.890920 10 H 3.922980 4.270105 4.940088 3.362217 4.276400 11 C 1.541605 2.180060 2.173487 2.548168 3.461976 12 H 2.164057 2.310563 2.696190 3.409471 4.313192 13 H 2.167579 3.004952 2.305477 3.111363 3.839622 14 C 2.603217 3.167081 3.471216 2.861991 3.899764 15 H 3.202252 3.995435 3.877749 3.228467 4.129502 16 H 3.451924 3.806578 4.307252 3.892240 4.953714 6 7 8 9 10 6 C 0.000000 7 H 1.086190 0.000000 8 C 1.499328 2.214329 0.000000 9 H 2.141165 2.835066 1.111652 0.000000 10 H 2.163838 2.411064 1.103413 1.769592 0.000000 11 C 2.923953 3.979458 2.572479 2.907619 3.516863 12 H 3.774944 4.851933 3.186568 3.181667 4.111871 13 H 3.611215 4.584119 3.411379 3.930775 4.230633 14 C 2.487426 3.377017 1.535933 2.179330 2.176480 15 H 2.811693 3.499403 2.161118 3.079243 2.444726 16 H 3.442569 4.277370 2.173737 2.468288 2.530896 11 12 13 14 15 11 C 0.000000 12 H 1.106023 0.000000 13 H 1.107437 1.766686 0.000000 14 C 1.538975 2.174847 2.161166 0.000000 15 H 2.173043 2.980722 2.281154 1.109045 0.000000 16 H 2.177159 2.307390 2.745977 1.105927 1.767512 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.402373 0.329001 0.253999 2 1 0 1.545860 0.429601 1.350979 3 1 0 2.400315 0.503956 -0.195679 4 6 0 0.437883 1.388805 -0.184899 5 1 0 0.868249 2.326981 -0.515915 6 6 0 -0.881789 1.176413 -0.128001 7 1 0 -1.616952 1.918906 -0.424727 8 6 0 -1.405264 -0.147367 0.342705 9 1 0 -1.352921 -0.189300 1.452332 10 1 0 -2.469455 -0.278667 0.082360 11 6 0 0.945089 -1.105960 -0.075130 12 1 0 1.303928 -1.781090 0.724071 13 1 0 1.452377 -1.436645 -1.002342 14 6 0 -0.571848 -1.288096 -0.259992 15 1 0 -0.801882 -1.358118 -1.342657 16 1 0 -0.888184 -2.252390 0.179489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6304094 4.5874548 2.5748826 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4654851998 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999408 -0.000379 -0.000904 -0.034400 Ang= -3.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.187007716070E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9999 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 0.001569976 0.000103407 -0.001032868 2 1 -0.000167826 -0.000349137 0.000344970 3 1 -0.000393873 0.000065120 0.000253012 4 6 -0.001735850 0.000233816 0.000922838 5 1 0.000569530 0.000329593 -0.000678817 6 6 -0.000320519 0.001412361 -0.000781473 7 1 0.000545894 -0.000516584 0.000583278 8 6 0.000311009 -0.000132187 0.001508717 9 1 -0.000043399 0.000272484 -0.000522531 10 1 -0.000969165 0.000321081 -0.000387517 11 6 0.000005796 -0.000435461 -0.000002492 12 1 -0.000124118 -0.000189211 0.000111874 13 1 0.000085875 -0.000206042 0.000109937 14 6 0.000038321 -0.001145241 -0.000753449 15 1 0.000438565 0.000079666 0.000334399 16 1 0.000189784 0.000156336 -0.000009879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001735850 RMS 0.000628500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355335 RMS 0.000315368 Search for a local minimum. Step number 17 out of a maximum of 99 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 16 17 DE= -8.01D-05 DEPred=-1.87D-05 R= 4.28D+00 TightC=F SS= 1.41D+00 RLast= 9.56D-01 DXNew= 1.4270D+00 2.8677D+00 Trust test= 4.28D+00 RLast= 9.56D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00042 0.00096 0.01248 0.01595 0.02290 Eigenvalues --- 0.02923 0.03326 0.04109 0.04553 0.04997 Eigenvalues --- 0.05374 0.05769 0.06400 0.07964 0.08414 Eigenvalues --- 0.08910 0.09518 0.10132 0.10419 0.12035 Eigenvalues --- 0.12501 0.12643 0.16084 0.16705 0.19557 Eigenvalues --- 0.21621 0.28133 0.29610 0.30769 0.31533 Eigenvalues --- 0.32592 0.32750 0.32897 0.32949 0.33122 Eigenvalues --- 0.33408 0.35338 0.36091 0.39029 0.42447 Eigenvalues --- 0.54618 0.63474 Use linear search instead of GDIIS. RFO step: Lambda=-6.96505524D-04 EMin=-4.21775795D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10571765 RMS(Int)= 0.01420599 Iteration 2 RMS(Cart)= 0.01410230 RMS(Int)= 0.00192391 Iteration 3 RMS(Cart)= 0.00016753 RMS(Int)= 0.00191768 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00191768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09928 0.00029 0.00000 0.00652 0.00652 2.10580 R2 2.09471 -0.00046 0.00000 -0.00762 -0.00762 2.08708 R3 2.83211 0.00107 0.00000 0.00824 0.00788 2.83998 R4 2.91321 0.00056 0.00000 0.00503 0.00346 2.91668 R5 2.04838 0.00077 0.00000 0.01785 0.01785 2.06623 R6 2.52820 -0.00025 0.00000 -0.00680 -0.00629 2.52190 R7 2.05260 -0.00086 0.00000 -0.01201 -0.01201 2.04059 R8 2.83332 0.00058 0.00000 0.01241 0.01343 2.84675 R9 2.10072 -0.00054 0.00000 -0.01420 -0.01420 2.08651 R10 2.08515 0.00104 0.00000 0.02371 0.02371 2.10885 R11 2.90249 0.00136 0.00000 0.01604 0.01733 2.91982 R12 2.09008 0.00018 0.00000 0.00616 0.00616 2.09624 R13 2.09275 0.00001 0.00000 0.00078 0.00078 2.09353 R14 2.90824 0.00007 0.00000 -0.00518 -0.00599 2.90225 R15 2.09579 -0.00043 0.00000 -0.00809 -0.00809 2.08770 R16 2.08990 -0.00021 0.00000 -0.00292 -0.00292 2.08698 A1 1.84421 0.00009 0.00000 0.00438 0.00338 1.84759 A2 1.88418 -0.00002 0.00000 -0.01681 -0.01368 1.87049 A3 1.91074 -0.00035 0.00000 -0.03122 -0.02997 1.88077 A4 1.92727 0.00006 0.00000 -0.00375 -0.00224 1.92503 A5 1.90430 0.00001 0.00000 0.00570 0.00874 1.91304 A6 1.98757 0.00019 0.00000 0.03855 0.03064 2.01822 A7 2.03305 -0.00037 0.00000 -0.03605 -0.03371 1.99935 A8 2.10608 0.00030 0.00000 0.03975 0.03476 2.14084 A9 2.14364 0.00008 0.00000 -0.00300 -0.00065 2.14299 A10 2.15015 0.00009 0.00000 -0.01062 -0.00880 2.14135 A11 2.09199 -0.00028 0.00000 0.01556 0.01189 2.10387 A12 2.04092 0.00019 0.00000 -0.00479 -0.00298 2.03794 A13 1.90735 -0.00011 0.00000 -0.00363 -0.00381 1.90355 A14 1.94735 -0.00031 0.00000 -0.02985 -0.02844 1.91891 A15 1.92101 0.00013 0.00000 0.02011 0.01758 1.93859 A16 1.85088 0.00004 0.00000 0.00670 0.00628 1.85717 A17 1.91571 0.00000 0.00000 0.01288 0.01352 1.92924 A18 1.92023 0.00025 0.00000 -0.00631 -0.00556 1.91467 A19 1.89407 0.00015 0.00000 0.00472 0.00753 1.90161 A20 1.89739 0.00015 0.00000 0.00674 0.00908 1.90647 A21 2.01328 -0.00026 0.00000 0.00973 0.00117 2.01446 A22 1.84846 -0.00010 0.00000 -0.01043 -0.01173 1.83673 A23 1.91171 0.00006 0.00000 -0.01269 -0.01059 1.90112 A24 1.89189 0.00001 0.00000 0.00031 0.00329 1.89518 A25 1.98211 0.00016 0.00000 0.01621 0.01118 1.99328 A26 1.89379 0.00007 0.00000 0.00366 0.00540 1.89919 A27 1.91393 0.00000 0.00000 -0.00541 -0.00400 1.90992 A28 1.90623 -0.00026 0.00000 -0.01528 -0.01444 1.89179 A29 1.91495 -0.00009 0.00000 -0.01158 -0.00943 1.90552 A30 1.84788 0.00012 0.00000 0.01232 0.01148 1.85937 D1 1.61122 0.00038 0.00000 -0.10543 -0.10526 1.50596 D2 -1.50051 0.00020 0.00000 -0.13094 -0.13121 -1.63173 D3 -0.39694 0.00025 0.00000 -0.09919 -0.10049 -0.49743 D4 2.77451 0.00007 0.00000 -0.12470 -0.12644 2.64807 D5 -2.54636 0.00005 0.00000 -0.13210 -0.13368 -2.68004 D6 0.62509 -0.00013 0.00000 -0.15761 -0.15964 0.46545 D7 -0.44703 0.00012 0.00000 0.24202 0.24169 -0.20534 D8 -2.44984 0.00008 0.00000 0.24830 0.24673 -2.20311 D9 1.70486 0.00013 0.00000 0.23596 0.23451 1.93937 D10 1.56343 0.00004 0.00000 0.23326 0.23406 1.79749 D11 -0.43938 0.00000 0.00000 0.23953 0.23910 -0.20028 D12 -2.56786 0.00005 0.00000 0.22719 0.22688 -2.34098 D13 -2.55787 0.00027 0.00000 0.26026 0.26095 -2.29692 D14 1.72251 0.00023 0.00000 0.26654 0.26599 1.98850 D15 -0.40598 0.00028 0.00000 0.25420 0.25377 -0.15220 D16 3.12933 0.00003 0.00000 -0.04335 -0.04339 3.08594 D17 -0.03006 0.00010 0.00000 -0.03266 -0.03329 -0.06335 D18 0.01954 -0.00015 0.00000 -0.07001 -0.07097 -0.05143 D19 -3.13985 -0.00008 0.00000 -0.05932 -0.06086 3.08247 D20 1.37103 0.00020 0.00000 0.15418 0.15391 1.52494 D21 -2.87091 0.00000 0.00000 0.14244 0.14280 -2.72811 D22 -0.73397 0.00020 0.00000 0.12807 0.12840 -0.60557 D23 -1.78727 0.00027 0.00000 0.16414 0.16337 -1.62390 D24 0.25397 0.00007 0.00000 0.15240 0.15226 0.40623 D25 2.39091 0.00026 0.00000 0.13803 0.13786 2.52877 D26 0.88070 0.00000 0.00000 -0.01493 -0.01625 0.86445 D27 -1.24248 0.00017 0.00000 -0.00879 -0.00912 -1.25160 D28 3.02994 -0.00001 0.00000 -0.02256 -0.02364 3.00630 D29 -1.21926 0.00005 0.00000 -0.03125 -0.03178 -1.25104 D30 2.94075 0.00022 0.00000 -0.02512 -0.02466 2.91609 D31 0.92998 0.00004 0.00000 -0.03889 -0.03917 0.89080 D32 3.03358 -0.00014 0.00000 -0.04324 -0.04410 2.98948 D33 0.91040 0.00003 0.00000 -0.03710 -0.03697 0.87343 D34 -1.10037 -0.00015 0.00000 -0.05087 -0.05149 -1.15186 D35 -0.32358 0.00001 0.00000 -0.16673 -0.16660 -0.49018 D36 1.79265 0.00002 0.00000 -0.16217 -0.16269 1.62996 D37 -2.47226 -0.00003 0.00000 -0.16249 -0.16216 -2.63442 D38 1.81895 0.00007 0.00000 -0.16347 -0.16416 1.65479 D39 -2.34800 0.00008 0.00000 -0.15891 -0.16025 -2.50825 D40 -0.32973 0.00002 0.00000 -0.15922 -0.15972 -0.48945 D41 -2.45502 -0.00001 0.00000 -0.18247 -0.18186 -2.63688 D42 -0.33879 0.00000 0.00000 -0.17790 -0.17795 -0.51674 D43 1.67949 -0.00006 0.00000 -0.17822 -0.17742 1.50206 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.434923 0.001800 NO RMS Displacement 0.114462 0.001200 NO Predicted change in Energy=-6.513396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014010 1.771068 -0.149581 2 1 0 -0.685934 1.844804 0.912813 3 1 0 -0.089300 1.791581 -0.753129 4 6 0 -1.853077 2.983582 -0.440005 5 1 0 -1.285743 3.864501 -0.752474 6 6 0 -3.182311 2.984869 -0.321197 7 1 0 -3.781291 3.869002 -0.481125 8 6 0 -3.919875 1.721904 0.039719 9 1 0 -3.964333 1.631906 1.139283 10 1 0 -4.976330 1.783582 -0.314484 11 6 0 -1.720744 0.410956 -0.330759 12 1 0 -1.531865 -0.215392 0.565079 13 1 0 -1.250804 -0.135262 -1.172264 14 6 0 -3.234773 0.482545 -0.578319 15 1 0 -3.409857 0.485500 -1.669117 16 1 0 -3.710242 -0.433864 -0.186172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114339 0.000000 3 H 1.104437 1.770358 0.000000 4 C 1.502854 2.118763 2.151703 0.000000 5 H 2.195400 2.685540 2.393424 1.093400 0.000000 6 C 2.490842 3.009058 3.343235 1.334534 2.134649 7 H 3.488422 3.952426 4.245052 2.122185 2.510260 8 C 2.912439 3.351980 3.912386 2.468526 3.486681 9 H 3.222567 3.293101 4.315391 2.962867 3.967123 10 H 3.965769 4.462903 4.906683 3.348204 4.259401 11 C 1.543439 2.161764 2.178562 2.578343 3.506287 12 H 2.173692 2.254091 2.801179 3.368503 4.294421 13 H 2.176246 2.930407 2.288556 3.259774 4.021884 14 C 2.603055 3.252046 3.411471 2.860665 3.907260 15 H 3.114764 3.991720 3.683881 3.189780 4.095088 16 H 3.483207 3.942910 4.287805 3.897748 4.967378 6 7 8 9 10 6 C 0.000000 7 H 1.079836 0.000000 8 C 1.506433 2.213710 0.000000 9 H 2.138941 2.768362 1.104136 0.000000 10 H 2.159083 2.409329 1.115958 1.777803 0.000000 11 C 2.959949 4.028219 2.586893 2.947105 3.533158 12 H 3.708252 4.778780 3.119569 3.107912 4.078464 13 H 3.766995 4.786979 3.470145 3.978614 4.277533 14 C 2.516046 3.431650 1.545104 2.191676 2.189823 15 H 2.848773 3.605187 2.170008 3.083634 2.444153 16 H 3.461889 4.313549 2.177685 2.467549 2.556660 11 12 13 14 15 11 C 0.000000 12 H 1.109285 0.000000 13 H 1.107849 1.761754 0.000000 14 C 1.535804 2.166650 2.161155 0.000000 15 H 2.156354 3.001623 2.300808 1.104765 0.000000 16 H 2.166271 2.314614 2.666529 1.104381 1.770478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.335287 0.613445 0.175629 2 1 0 1.583986 0.809904 1.243947 3 1 0 2.213093 0.948134 -0.405078 4 6 0 0.135646 1.453217 -0.162329 5 1 0 0.369748 2.472908 -0.480051 6 6 0 -1.113681 0.991893 -0.076621 7 1 0 -1.978001 1.609343 -0.270918 8 6 0 -1.375589 -0.444617 0.293758 9 1 0 -1.419952 -0.531166 1.393602 10 1 0 -2.375769 -0.759862 -0.087848 11 6 0 1.152924 -0.909892 0.007131 12 1 0 1.520408 -1.420032 0.921038 13 1 0 1.809625 -1.267860 -0.810140 14 6 0 -0.282660 -1.374274 -0.279472 15 1 0 -0.413891 -1.445812 -1.374080 16 1 0 -0.420806 -2.394192 0.120952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6274315 4.5208029 2.5182594 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0487334255 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994868 0.001382 0.004249 -0.101087 Ang= 11.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.173578232759E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 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 -0.003060898 -0.000467155 0.002952788 2 1 0.000857994 0.000945198 -0.000770674 3 1 0.000311995 0.000063136 -0.001086073 4 6 0.005942184 -0.001193277 -0.002658867 5 1 -0.002310869 -0.001419554 0.002132113 6 6 -0.000668713 -0.006725712 0.000954636 7 1 -0.002135238 0.001597599 -0.000810765 8 6 0.000262054 0.001456928 -0.005517005 9 1 0.000230613 -0.001033178 0.001647885 10 1 0.004299044 -0.001310690 0.001732103 11 6 0.000169581 0.000685133 0.001621364 12 1 0.000240835 0.001425954 -0.000328373 13 1 -0.000057608 0.000637345 0.000071520 14 6 -0.001609603 0.004895543 0.001585873 15 1 -0.001508889 0.000681268 -0.001352997 16 1 -0.000962483 -0.000238539 -0.000173528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725712 RMS 0.002198200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006518232 RMS 0.001337366 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 DE= 1.34D-04 DEPred=-6.51D-04 R=-2.06D-01 Trust test=-2.06D-01 RLast= 1.03D+00 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63697. Iteration 1 RMS(Cart)= 0.07230714 RMS(Int)= 0.00259873 Iteration 2 RMS(Cart)= 0.00334713 RMS(Int)= 0.00043844 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00043843 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10580 -0.00042 -0.00415 0.00000 -0.00415 2.10164 R2 2.08708 0.00086 0.00486 0.00000 0.00486 2.09194 R3 2.83998 -0.00354 -0.00502 0.00000 -0.00494 2.83505 R4 2.91668 -0.00205 -0.00221 0.00000 -0.00183 2.91484 R5 2.06623 -0.00295 -0.01137 0.00000 -0.01137 2.05486 R6 2.52190 0.00130 0.00401 0.00000 0.00389 2.52580 R7 2.04059 0.00261 0.00765 0.00000 0.00765 2.04824 R8 2.84675 -0.00479 -0.00855 0.00000 -0.00877 2.83798 R9 2.08651 0.00172 0.00905 0.00000 0.00905 2.09556 R10 2.10885 -0.00469 -0.01510 0.00000 -0.01510 2.09375 R11 2.91982 -0.00652 -0.01104 0.00000 -0.01135 2.90848 R12 2.09624 -0.00103 -0.00393 0.00000 -0.00393 2.09232 R13 2.09353 -0.00039 -0.00050 0.00000 -0.00050 2.09304 R14 2.90225 0.00094 0.00382 0.00000 0.00398 2.90623 R15 2.08770 0.00158 0.00515 0.00000 0.00515 2.09285 R16 2.08698 0.00055 0.00186 0.00000 0.00186 2.08884 A1 1.84759 -0.00037 -0.00215 0.00000 -0.00194 1.84565 A2 1.87049 0.00029 0.00872 0.00000 0.00804 1.87854 A3 1.88077 0.00129 0.01909 0.00000 0.01883 1.89960 A4 1.92503 0.00006 0.00143 0.00000 0.00106 1.92609 A5 1.91304 0.00043 -0.00557 0.00000 -0.00627 1.90677 A6 2.01822 -0.00158 -0.01952 0.00000 -0.01774 2.00048 A7 1.99935 0.00139 0.02147 0.00000 0.02095 2.02029 A8 2.14084 -0.00060 -0.02214 0.00000 -0.02101 2.11983 A9 2.14299 -0.00079 0.00042 0.00000 -0.00012 2.14287 A10 2.14135 0.00021 0.00561 0.00000 0.00519 2.14654 A11 2.10387 0.00115 -0.00757 0.00000 -0.00673 2.09714 A12 2.03794 -0.00137 0.00190 0.00000 0.00148 2.03942 A13 1.90355 0.00059 0.00242 0.00000 0.00246 1.90601 A14 1.91891 0.00076 0.01812 0.00000 0.01780 1.93671 A15 1.93859 -0.00023 -0.01120 0.00000 -0.01063 1.92796 A16 1.85717 0.00007 -0.00400 0.00000 -0.00391 1.85326 A17 1.92924 -0.00014 -0.00861 0.00000 -0.00874 1.92050 A18 1.91467 -0.00102 0.00354 0.00000 0.00336 1.91802 A19 1.90161 -0.00061 -0.00480 0.00000 -0.00545 1.89615 A20 1.90647 -0.00077 -0.00578 0.00000 -0.00633 1.90015 A21 2.01446 0.00088 -0.00075 0.00000 0.00124 2.01570 A22 1.83673 0.00042 0.00747 0.00000 0.00777 1.84450 A23 1.90112 0.00011 0.00674 0.00000 0.00622 1.90735 A24 1.89518 -0.00006 -0.00209 0.00000 -0.00276 1.89242 A25 1.99328 -0.00048 -0.00712 0.00000 -0.00597 1.98731 A26 1.89919 -0.00053 -0.00344 0.00000 -0.00384 1.89535 A27 1.90992 -0.00042 0.00255 0.00000 0.00224 1.91216 A28 1.89179 0.00122 0.00920 0.00000 0.00900 1.90080 A29 1.90552 0.00045 0.00600 0.00000 0.00552 1.91104 A30 1.85937 -0.00022 -0.00732 0.00000 -0.00713 1.85224 D1 1.50596 -0.00119 0.06705 0.00000 0.06700 1.57297 D2 -1.63173 -0.00056 0.08358 0.00000 0.08365 -1.54808 D3 -0.49743 -0.00094 0.06401 0.00000 0.06430 -0.43313 D4 2.64807 -0.00031 0.08054 0.00000 0.08094 2.72901 D5 -2.68004 -0.00032 0.08515 0.00000 0.08555 -2.59450 D6 0.46545 0.00031 0.10168 0.00000 0.10219 0.56764 D7 -0.20534 -0.00034 -0.15395 0.00000 -0.15388 -0.35922 D8 -2.20311 -0.00009 -0.15716 0.00000 -0.15680 -2.35991 D9 1.93937 -0.00004 -0.14938 0.00000 -0.14909 1.79028 D10 1.79749 0.00014 -0.14909 0.00000 -0.14927 1.64822 D11 -0.20028 0.00039 -0.15230 0.00000 -0.15219 -0.35247 D12 -2.34098 0.00044 -0.14452 0.00000 -0.14449 -2.48547 D13 -2.29692 -0.00065 -0.16622 0.00000 -0.16642 -2.46334 D14 1.98850 -0.00041 -0.16943 0.00000 -0.16934 1.81916 D15 -0.15220 -0.00036 -0.16165 0.00000 -0.16163 -0.31384 D16 3.08594 -0.00058 0.02764 0.00000 0.02763 3.11357 D17 -0.06335 -0.00053 0.02120 0.00000 0.02135 -0.04200 D18 -0.05143 0.00010 0.04521 0.00000 0.04542 -0.00601 D19 3.08247 0.00014 0.03877 0.00000 0.03914 3.12161 D20 1.52494 -0.00084 -0.09804 0.00000 -0.09800 1.42695 D21 -2.72811 0.00001 -0.09096 0.00000 -0.09106 -2.81918 D22 -0.60557 -0.00091 -0.08179 0.00000 -0.08191 -0.68748 D23 -1.62390 -0.00079 -0.10406 0.00000 -0.10388 -1.72779 D24 0.40623 0.00006 -0.09698 0.00000 -0.09695 0.30928 D25 2.52877 -0.00086 -0.08781 0.00000 -0.08780 2.44098 D26 0.86445 0.00056 0.01035 0.00000 0.01065 0.87511 D27 -1.25160 -0.00030 0.00581 0.00000 0.00589 -1.24571 D28 3.00630 0.00049 0.01506 0.00000 0.01531 3.02161 D29 -1.25104 0.00006 0.02024 0.00000 0.02036 -1.23069 D30 2.91609 -0.00079 0.01571 0.00000 0.01560 2.93169 D31 0.89080 -0.00001 0.02495 0.00000 0.02502 0.91582 D32 2.98948 0.00068 0.02809 0.00000 0.02827 3.01775 D33 0.87343 -0.00018 0.02355 0.00000 0.02351 0.89694 D34 -1.15186 0.00061 0.03280 0.00000 0.03293 -1.11893 D35 -0.49018 -0.00058 0.10612 0.00000 0.10612 -0.38406 D36 1.62996 -0.00068 0.10363 0.00000 0.10377 1.73373 D37 -2.63442 -0.00004 0.10329 0.00000 0.10324 -2.53118 D38 1.65479 -0.00067 0.10456 0.00000 0.10472 1.75952 D39 -2.50825 -0.00078 0.10207 0.00000 0.10237 -2.40588 D40 -0.48945 -0.00013 0.10174 0.00000 0.10184 -0.38760 D41 -2.63688 -0.00014 0.11584 0.00000 0.11570 -2.52118 D42 -0.51674 -0.00025 0.11335 0.00000 0.11335 -0.40339 D43 1.50206 0.00039 0.11301 0.00000 0.11282 1.61488 Item Value Threshold Converged? Maximum Force 0.006518 0.000450 NO RMS Force 0.001337 0.000300 NO Maximum Displacement 0.273953 0.001800 NO RMS Displacement 0.072677 0.001200 NO Predicted change in Energy=-4.371090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029759 1.770118 -0.092324 2 1 0 -0.800409 1.838389 0.993768 3 1 0 -0.050533 1.792351 -0.608159 4 6 0 -1.841852 2.976182 -0.461976 5 1 0 -1.275373 3.846361 -0.784922 6 6 0 -3.175364 2.973725 -0.371299 7 1 0 -3.784511 3.838566 -0.607506 8 6 0 -3.900149 1.730144 0.057154 9 1 0 -3.878375 1.658083 1.163519 10 1 0 -4.969711 1.776406 -0.228310 11 6 0 -1.721050 0.419788 -0.371492 12 1 0 -1.487012 -0.275709 0.457615 13 1 0 -1.271652 -0.032210 -1.277299 14 6 0 -3.245324 0.484179 -0.565426 15 1 0 -3.469970 0.471709 -1.649822 16 1 0 -3.709444 -0.426800 -0.145255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112141 0.000000 3 H 1.107007 1.769352 0.000000 4 C 1.500242 2.120935 2.152126 0.000000 5 H 2.202454 2.724204 2.398007 1.087384 0.000000 6 C 2.475907 2.965267 3.349077 1.336594 2.131324 7 H 3.483180 3.933148 4.257885 2.130448 2.515414 8 C 2.874558 3.239961 3.907180 2.461442 3.475186 9 H 3.115174 3.087912 4.220101 2.920111 3.919261 10 H 3.942303 4.345157 4.933847 3.358208 4.271142 11 C 1.542469 2.173463 2.174987 2.560845 3.480080 12 H 2.167238 2.286546 2.734267 3.397992 4.310470 13 H 2.170499 2.979758 2.295191 3.168643 3.909701 14 C 2.605033 3.200403 3.452511 2.861907 3.902967 15 H 3.172743 3.997867 3.810736 3.214674 4.117351 16 H 3.465539 3.858878 4.304247 3.894676 4.959212 6 7 8 9 10 6 C 0.000000 7 H 1.083883 0.000000 8 C 1.501792 2.213727 0.000000 9 H 2.140282 2.810667 1.108923 0.000000 10 H 2.161874 2.408524 1.107967 1.772626 0.000000 11 C 2.938984 4.000202 2.578613 2.922959 3.523452 12 H 3.754524 4.831174 3.163392 3.155388 4.100105 13 H 3.671594 4.663259 3.434481 3.950910 4.248189 14 C 2.498083 3.397705 1.539101 2.183588 2.181056 15 H 2.825155 3.538514 2.163904 3.080449 2.443799 16 H 3.449624 4.290997 2.174798 2.467421 2.539545 11 12 13 14 15 11 C 0.000000 12 H 1.107207 0.000000 13 H 1.107586 1.765106 0.000000 14 C 1.537911 2.171568 2.160742 0.000000 15 H 2.166921 2.988654 2.285894 1.107491 0.000000 16 H 2.172926 2.307702 2.716626 1.105366 1.768725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.379755 0.454357 0.225373 2 1 0 1.563359 0.587387 1.314157 3 1 0 2.335151 0.706967 -0.273496 4 6 0 0.308538 1.424687 -0.176722 5 1 0 0.654935 2.402463 -0.502860 6 6 0 -0.986585 1.101253 -0.109406 7 1 0 -1.781344 1.790883 -0.369355 8 6 0 -1.398690 -0.275972 0.325104 9 1 0 -1.383054 -0.329023 1.432647 10 1 0 -2.441690 -0.492345 0.020266 11 6 0 1.040528 -1.025795 -0.045340 12 1 0 1.418230 -1.635453 0.798203 13 1 0 1.604314 -1.365387 -0.936166 14 6 0 -0.449923 -1.333414 -0.266918 15 1 0 -0.642459 -1.411144 -1.354771 16 1 0 -0.689176 -2.325043 0.158832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6282630 4.5608668 2.5511522 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2937226319 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999026 0.000625 0.001444 -0.044100 Ang= 5.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998364 -0.000736 -0.002801 0.057113 Ang= -6.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.196128994031E-02 A.U. after 9 cycles NFock= 8 Conv=0.75D-08 -V/T= 0.9999 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 -0.000507491 -0.000090555 0.000300995 2 1 0.000228964 0.000121204 -0.000015716 3 1 -0.000071801 0.000082967 -0.000173522 4 6 0.001130162 -0.000452373 -0.000365600 5 1 -0.000482238 -0.000263933 0.000329451 6 6 -0.000418304 -0.001562566 -0.000028732 7 1 -0.000428231 0.000231052 0.000006474 8 6 0.000201862 0.000387462 -0.000956661 9 1 0.000124779 -0.000160988 0.000263415 10 1 0.000987584 -0.000266015 0.000299296 11 6 0.000146619 0.000063920 0.000487930 12 1 0.000024529 0.000395731 -0.000020309 13 1 0.000023571 0.000060447 0.000128568 14 6 -0.000436611 0.001183411 0.000078191 15 1 -0.000287028 0.000281588 -0.000259647 16 1 -0.000236365 -0.000011353 -0.000074134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562566 RMS 0.000457093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507913 RMS 0.000313780 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 ITU= 0 -1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00352 0.01298 0.01605 0.02383 Eigenvalues --- 0.02911 0.03395 0.04073 0.04544 0.05123 Eigenvalues --- 0.05415 0.05794 0.06386 0.08239 0.08648 Eigenvalues --- 0.08951 0.09570 0.10217 0.10495 0.12109 Eigenvalues --- 0.12667 0.13542 0.16089 0.16765 0.20096 Eigenvalues --- 0.21736 0.28158 0.29793 0.31412 0.32551 Eigenvalues --- 0.32739 0.32894 0.32948 0.33118 0.33305 Eigenvalues --- 0.34760 0.35619 0.37165 0.39630 0.47535 Eigenvalues --- 0.60110 0.65031 RFO step: Lambda=-1.54836867D-04 EMin= 3.31448230D-04 Quartic linear search produced a step of -0.00711. Iteration 1 RMS(Cart)= 0.04737413 RMS(Int)= 0.00127440 Iteration 2 RMS(Cart)= 0.00155634 RMS(Int)= 0.00035900 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00035900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10164 0.00004 -0.00002 0.00170 0.00168 2.10332 R2 2.09194 0.00002 0.00002 -0.00148 -0.00146 2.09048 R3 2.83505 -0.00074 -0.00002 0.00138 0.00144 2.83649 R4 2.91484 -0.00053 -0.00001 0.00152 0.00120 2.91605 R5 2.05486 -0.00056 -0.00005 0.00262 0.00258 2.05744 R6 2.52580 0.00024 0.00002 -0.00032 -0.00001 2.52579 R7 2.04824 0.00042 0.00003 -0.00185 -0.00181 2.04643 R8 2.83798 -0.00142 -0.00003 0.00069 0.00089 2.83887 R9 2.09556 0.00028 0.00004 -0.00236 -0.00232 2.09324 R10 2.09375 -0.00104 -0.00006 0.00186 0.00180 2.09555 R11 2.90848 -0.00151 -0.00004 0.00171 0.00172 2.91020 R12 2.09232 -0.00026 -0.00002 0.00066 0.00064 2.09296 R13 2.09304 -0.00012 0.00000 -0.00028 -0.00028 2.09275 R14 2.90623 0.00030 0.00001 -0.00192 -0.00223 2.90400 R15 2.09285 0.00031 0.00002 -0.00090 -0.00088 2.09197 R16 2.08884 0.00008 0.00001 -0.00098 -0.00097 2.08787 A1 1.84565 -0.00008 -0.00001 -0.00080 -0.00097 1.84468 A2 1.87854 0.00012 0.00004 -0.00365 -0.00314 1.87539 A3 1.89960 0.00025 0.00008 -0.00574 -0.00547 1.89413 A4 1.92609 0.00002 0.00001 -0.00240 -0.00211 1.92398 A5 1.90677 0.00015 -0.00002 0.00309 0.00360 1.91037 A6 2.00048 -0.00043 -0.00009 0.00857 0.00722 2.00770 A7 2.02029 0.00026 0.00009 -0.00695 -0.00664 2.01365 A8 2.11983 -0.00003 -0.00010 0.00837 0.00783 2.12767 A9 2.14287 -0.00023 0.00001 -0.00140 -0.00117 2.14169 A10 2.14654 0.00013 0.00003 0.00007 0.00025 2.14679 A11 2.09714 0.00022 -0.00004 -0.00047 -0.00082 2.09632 A12 2.03942 -0.00035 0.00001 0.00040 0.00057 2.04000 A13 1.90601 0.00016 0.00001 0.00276 0.00284 1.90885 A14 1.93671 0.00010 0.00008 -0.00130 -0.00099 1.93573 A15 1.92796 -0.00007 -0.00005 -0.00796 -0.00852 1.91944 A16 1.85326 0.00003 -0.00002 0.00263 0.00254 1.85580 A17 1.92050 0.00000 -0.00003 0.00276 0.00281 1.92330 A18 1.91802 -0.00022 0.00002 0.00162 0.00182 1.91985 A19 1.89615 -0.00012 -0.00001 0.00328 0.00382 1.89998 A20 1.90015 -0.00014 -0.00002 0.00262 0.00312 1.90327 A21 2.01570 0.00010 -0.00002 -0.00380 -0.00560 2.01009 A22 1.84450 0.00006 0.00003 -0.00300 -0.00324 1.84125 A23 1.90735 0.00009 0.00003 0.00061 0.00111 1.90846 A24 1.89242 0.00001 0.00000 0.00029 0.00090 1.89332 A25 1.98731 -0.00006 -0.00004 -0.00829 -0.00971 1.97760 A26 1.89535 -0.00015 -0.00001 0.00231 0.00270 1.89805 A27 1.91216 -0.00013 0.00001 0.00198 0.00240 1.91456 A28 1.90080 0.00030 0.00004 0.00122 0.00157 1.90237 A29 1.91104 0.00006 0.00003 0.00084 0.00137 1.91241 A30 1.85224 -0.00001 -0.00003 0.00272 0.00248 1.85472 D1 1.57297 -0.00019 0.00027 -0.03927 -0.03893 1.53404 D2 -1.54808 -0.00005 0.00034 -0.04035 -0.04009 -1.58817 D3 -0.43313 -0.00017 0.00026 -0.03503 -0.03494 -0.46808 D4 2.72901 -0.00003 0.00032 -0.03611 -0.03611 2.69290 D5 -2.59450 -0.00006 0.00034 -0.04369 -0.04354 -2.63804 D6 0.56764 0.00008 0.00041 -0.04477 -0.04471 0.52294 D7 -0.35922 -0.00005 -0.00062 0.10123 0.10060 -0.25862 D8 -2.35991 0.00002 -0.00064 0.10165 0.10074 -2.25917 D9 1.79028 0.00004 -0.00061 0.10191 0.10107 1.89135 D10 1.64822 0.00007 -0.00060 0.09882 0.09840 1.74661 D11 -0.35247 0.00014 -0.00062 0.09924 0.09853 -0.25393 D12 -2.48547 0.00016 -0.00059 0.09950 0.09887 -2.38660 D13 -2.46334 -0.00010 -0.00067 0.10441 0.10387 -2.35947 D14 1.81916 -0.00004 -0.00069 0.10484 0.10401 1.92317 D15 -0.31384 -0.00001 -0.00066 0.10510 0.10435 -0.20949 D16 3.11357 -0.00022 0.00011 -0.01360 -0.01341 3.10016 D17 -0.04200 -0.00013 0.00008 -0.01314 -0.01309 -0.05508 D18 -0.00601 -0.00007 0.00018 -0.01471 -0.01461 -0.02061 D19 3.12161 0.00002 0.00015 -0.01425 -0.01429 3.10732 D20 1.42695 -0.00020 -0.00040 0.01275 0.01236 1.43931 D21 -2.81918 0.00000 -0.00037 0.01687 0.01661 -2.80257 D22 -0.68748 -0.00026 -0.00033 0.01257 0.01244 -0.67503 D23 -1.72779 -0.00011 -0.00042 0.01318 0.01266 -1.71512 D24 0.30928 0.00008 -0.00039 0.01730 0.01690 0.32618 D25 2.44098 -0.00017 -0.00036 0.01301 0.01274 2.45372 D26 0.87511 0.00026 0.00004 0.05202 0.05181 0.92691 D27 -1.24571 0.00003 0.00002 0.05431 0.05430 -1.19141 D28 3.02161 0.00020 0.00006 0.04871 0.04853 3.07014 D29 -1.23069 0.00010 0.00008 0.05191 0.05195 -1.17874 D30 2.93169 -0.00013 0.00006 0.05421 0.05444 2.98612 D31 0.91582 0.00005 0.00010 0.04861 0.04867 0.96449 D32 3.01775 0.00019 0.00011 0.04614 0.04611 3.06387 D33 0.89694 -0.00004 0.00010 0.04843 0.04861 0.94554 D34 -1.11893 0.00013 0.00013 0.04284 0.04283 -1.07609 D35 -0.38406 -0.00018 0.00043 -0.10760 -0.10710 -0.49116 D36 1.73373 -0.00020 0.00042 -0.10932 -0.10899 1.62474 D37 -2.53118 -0.00002 0.00042 -0.10493 -0.10439 -2.63557 D38 1.75952 -0.00020 0.00042 -0.10552 -0.10521 1.65430 D39 -2.40588 -0.00022 0.00041 -0.10724 -0.10711 -2.51299 D40 -0.38760 -0.00004 0.00041 -0.10285 -0.10251 -0.49011 D41 -2.52118 -0.00008 0.00047 -0.10860 -0.10798 -2.62916 D42 -0.40339 -0.00009 0.00046 -0.11032 -0.10987 -0.51326 D43 1.61488 0.00009 0.00046 -0.10593 -0.10527 1.50961 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.159533 0.001800 NO RMS Displacement 0.047426 0.001200 NO Predicted change in Energy=-1.016876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024517 1.770479 -0.119314 2 1 0 -0.741953 1.854538 0.953966 3 1 0 -0.072021 1.786970 -0.681660 4 6 0 -1.851192 2.975302 -0.462869 5 1 0 -1.289364 3.849170 -0.788566 6 6 0 -3.183114 2.973338 -0.351269 7 1 0 -3.793654 3.843437 -0.558371 8 6 0 -3.902960 1.721035 0.061479 9 1 0 -3.876365 1.628767 1.165005 10 1 0 -4.974058 1.768644 -0.221689 11 6 0 -1.726318 0.413501 -0.336718 12 1 0 -1.535571 -0.233079 0.542036 13 1 0 -1.253504 -0.104774 -1.193603 14 6 0 -3.239771 0.493713 -0.590821 15 1 0 -3.420503 0.529696 -1.682400 16 1 0 -3.725620 -0.429456 -0.226939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113031 0.000000 3 H 1.106234 1.768798 0.000000 4 C 1.501006 2.119892 2.150686 0.000000 5 H 2.199772 2.704557 2.397086 1.088749 0.000000 6 C 2.481978 2.985736 3.345972 1.336591 2.131806 7 H 3.486839 3.944079 4.253800 2.129775 2.514854 8 C 2.884539 3.287297 3.902909 2.461276 3.475977 9 H 3.130910 3.149611 4.231812 2.926509 3.929275 10 H 3.950868 4.393205 4.923604 3.356558 4.269298 11 C 1.543106 2.170581 2.177636 2.567943 3.492694 12 H 2.170900 2.271048 2.778491 3.376856 4.300683 13 H 2.173271 2.951718 2.288380 3.221501 3.974797 14 C 2.599962 3.236866 3.422777 2.846543 3.886165 15 H 3.118258 3.985004 3.714102 3.151346 4.044700 16 H 3.485291 3.938709 4.297453 3.893779 4.955543 6 7 8 9 10 6 C 0.000000 7 H 1.082923 0.000000 8 C 1.502266 2.213764 0.000000 9 H 2.141858 2.807424 1.107696 0.000000 10 H 2.162304 2.410700 1.108919 1.774095 0.000000 11 C 2.945375 4.010919 2.570210 2.890458 3.521002 12 H 3.713961 4.788300 3.107093 3.055140 4.051340 13 H 3.729303 4.737537 3.453755 3.930343 4.277479 14 C 2.491814 3.395364 1.540012 2.185526 2.183909 15 H 2.792786 3.519029 2.166372 3.086014 2.466212 16 H 3.448011 4.286268 2.176981 2.489280 2.527897 11 12 13 14 15 11 C 0.000000 12 H 1.107546 0.000000 13 H 1.107436 1.763085 0.000000 14 C 1.536731 2.171609 2.160275 0.000000 15 H 2.166709 3.013787 2.310272 1.107025 0.000000 16 H 2.172519 2.329421 2.674176 1.104853 1.769586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.358960 0.532285 0.201311 2 1 0 1.578978 0.705144 1.278599 3 1 0 2.277379 0.823676 -0.342151 4 6 0 0.222688 1.437187 -0.176920 5 1 0 0.510011 2.434898 -0.504626 6 6 0 -1.051933 1.044024 -0.091835 7 1 0 -1.886419 1.693896 -0.324261 8 6 0 -1.380930 -0.361105 0.325508 9 1 0 -1.354304 -0.431868 1.430621 10 1 0 -2.411656 -0.633510 0.020387 11 6 0 1.092812 -0.973027 -0.009348 12 1 0 1.444657 -1.527104 0.882763 13 1 0 1.717192 -1.336489 -0.848669 14 6 0 -0.370836 -1.344299 -0.294715 15 1 0 -0.528450 -1.372613 -1.390096 16 1 0 -0.571958 -2.366415 0.073427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6430033 4.5504967 2.5518435 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3053533184 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 -0.000635 0.000494 -0.028009 Ang= -3.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.213393416587E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9999 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 -0.000959899 -0.000150339 0.000966635 2 1 0.000375241 0.000304911 -0.000343003 3 1 0.000029804 -0.000043476 -0.000535496 4 6 0.001779910 -0.000315273 -0.000606710 5 1 -0.000859456 -0.000445567 0.000766528 6 6 0.000123593 -0.002104523 0.000490317 7 1 -0.000690484 0.000513487 -0.000320987 8 6 -0.000085959 0.000351102 -0.002137864 9 1 0.000038062 -0.000301384 0.000557195 10 1 0.001505571 -0.000394289 0.000498449 11 6 0.000255556 0.000058918 0.000305653 12 1 -0.000125949 0.000777861 0.000012720 13 1 0.000107939 0.000153261 0.000056002 14 6 -0.000746887 0.001436704 0.000766011 15 1 -0.000459116 0.000320666 -0.000400512 16 1 -0.000287927 -0.000162060 -0.000074938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002137864 RMS 0.000730318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002143212 RMS 0.000440979 Search for a local minimum. Step number 20 out of a maximum of 99 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 18 19 20 DE= -1.73D-04 DEPred=-1.02D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 1.2000D+00 1.4345D+00 Trust test= 1.70D+00 RLast= 4.78D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00229 0.00034 0.00818 0.01512 0.02270 Eigenvalues --- 0.02842 0.03342 0.03846 0.04452 0.05031 Eigenvalues --- 0.05400 0.05750 0.06390 0.08071 0.08484 Eigenvalues --- 0.08840 0.09493 0.10091 0.10494 0.12062 Eigenvalues --- 0.12562 0.12805 0.15988 0.16692 0.18860 Eigenvalues --- 0.21481 0.28083 0.29754 0.31228 0.31480 Eigenvalues --- 0.32550 0.32847 0.32887 0.33045 0.33156 Eigenvalues --- 0.33550 0.35466 0.36315 0.38727 0.43798 Eigenvalues --- 0.56230 0.63447 Use linear search instead of GDIIS. RFO step: Lambda=-2.41616900D-03 EMin=-2.29492123D-03 I= 1 Eig= -2.29D-03 Dot1= 3.17D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.17D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.02D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06972173 RMS(Int)= 0.00260975 Iteration 2 RMS(Cart)= 0.00316463 RMS(Int)= 0.00063485 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00063485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10332 -0.00021 0.00000 -0.00431 -0.00431 2.09901 R2 2.09048 0.00030 0.00000 0.00859 0.00859 2.09907 R3 2.83649 -0.00111 0.00000 -0.00874 -0.00903 2.82746 R4 2.91605 -0.00068 0.00000 -0.00140 -0.00142 2.91463 R5 2.05744 -0.00103 0.00000 -0.00110 -0.00110 2.05634 R6 2.52579 0.00021 0.00000 -0.00320 -0.00321 2.52258 R7 2.04643 0.00086 0.00000 0.00558 0.00558 2.05201 R8 2.83887 -0.00146 0.00000 0.00460 0.00485 2.84372 R9 2.09324 0.00058 0.00000 0.00529 0.00529 2.09854 R10 2.09555 -0.00160 0.00000 -0.00183 -0.00183 2.09373 R11 2.91020 -0.00214 0.00000 -0.01133 -0.01148 2.89872 R12 2.09296 -0.00047 0.00000 -0.00378 -0.00378 2.08918 R13 2.09275 -0.00007 0.00000 0.00217 0.00217 2.09492 R14 2.90400 0.00041 0.00000 0.00699 0.00719 2.91119 R15 2.09197 0.00048 0.00000 0.00081 0.00081 2.09278 R16 2.08787 0.00024 0.00000 0.00532 0.00532 2.09319 A1 1.84468 -0.00009 0.00000 -0.00138 -0.00163 1.84305 A2 1.87539 0.00005 0.00000 -0.00226 -0.00196 1.87343 A3 1.89413 0.00042 0.00000 0.00763 0.00831 1.90244 A4 1.92398 0.00007 0.00000 0.00072 0.00176 1.92574 A5 1.91037 0.00008 0.00000 -0.02057 -0.02000 1.89037 A6 2.00770 -0.00049 0.00000 0.01519 0.01289 2.02059 A7 2.01365 0.00053 0.00000 0.00812 0.00918 2.02283 A8 2.12767 -0.00019 0.00000 0.01487 0.01277 2.14044 A9 2.14169 -0.00034 0.00000 -0.02297 -0.02193 2.11976 A10 2.14679 0.00003 0.00000 -0.01001 -0.00942 2.13738 A11 2.09632 0.00041 0.00000 0.02316 0.02141 2.11773 A12 2.04000 -0.00044 0.00000 -0.01354 -0.01288 2.02711 A13 1.90885 0.00010 0.00000 -0.01409 -0.01361 1.89523 A14 1.93573 0.00027 0.00000 -0.00537 -0.00531 1.93041 A15 1.91944 -0.00002 0.00000 0.03065 0.02897 1.94842 A16 1.85580 0.00000 0.00000 -0.01785 -0.01816 1.83764 A17 1.92330 -0.00002 0.00000 0.00159 0.00166 1.92496 A18 1.91985 -0.00033 0.00000 0.00323 0.00401 1.92386 A19 1.89998 -0.00028 0.00000 -0.02825 -0.02801 1.87196 A20 1.90327 -0.00028 0.00000 -0.00617 -0.00550 1.89777 A21 2.01009 0.00032 0.00000 0.02103 0.01923 2.02933 A22 1.84125 0.00021 0.00000 0.02685 0.02663 1.86788 A23 1.90846 0.00000 0.00000 -0.01891 -0.01805 1.89041 A24 1.89332 0.00002 0.00000 0.00657 0.00680 1.90012 A25 1.97760 -0.00023 0.00000 0.01208 0.01035 1.98795 A26 1.89805 -0.00016 0.00000 -0.00860 -0.00838 1.88967 A27 1.91456 -0.00008 0.00000 0.00601 0.00681 1.92137 A28 1.90237 0.00035 0.00000 -0.00860 -0.00794 1.89442 A29 1.91241 0.00019 0.00000 -0.00176 -0.00147 1.91094 A30 1.85472 -0.00007 0.00000 -0.00005 -0.00030 1.85441 D1 1.53404 -0.00042 0.00000 -0.14079 -0.14032 1.39372 D2 -1.58817 -0.00026 0.00000 -0.14158 -0.14132 -1.72949 D3 -0.46808 -0.00039 0.00000 -0.13829 -0.13821 -0.60628 D4 2.69290 -0.00022 0.00000 -0.13908 -0.13922 2.55368 D5 -2.63804 -0.00017 0.00000 -0.12287 -0.12260 -2.76064 D6 0.52294 -0.00001 0.00000 -0.12366 -0.12361 0.39932 D7 -0.25862 -0.00001 0.00000 0.14665 0.14676 -0.11187 D8 -2.25917 0.00004 0.00000 0.13328 0.13309 -2.12608 D9 1.89135 0.00000 0.00000 0.11464 0.11470 2.00605 D10 1.74661 0.00016 0.00000 0.13820 0.13863 1.88525 D11 -0.25393 0.00020 0.00000 0.12483 0.12497 -0.12896 D12 -2.38660 0.00017 0.00000 0.10619 0.10657 -2.28002 D13 -2.35947 -0.00005 0.00000 0.13387 0.13430 -2.22516 D14 1.92317 -0.00001 0.00000 0.12050 0.12064 2.04381 D15 -0.20949 -0.00004 0.00000 0.10186 0.10224 -0.10725 D16 3.10016 -0.00015 0.00000 0.05877 0.05943 -3.12359 D17 -0.05508 -0.00018 0.00000 0.02355 0.02409 -0.03099 D18 -0.02061 0.00002 0.00000 0.05754 0.05799 0.03738 D19 3.10732 -0.00001 0.00000 0.02231 0.02266 3.12998 D20 1.43931 -0.00022 0.00000 0.08977 0.08983 1.52914 D21 -2.80257 0.00001 0.00000 0.05625 0.05680 -2.74577 D22 -0.67503 -0.00024 0.00000 0.07746 0.07828 -0.59676 D23 -1.71512 -0.00024 0.00000 0.05665 0.05663 -1.65850 D24 0.32618 -0.00002 0.00000 0.02313 0.02360 0.34978 D25 2.45372 -0.00027 0.00000 0.04435 0.04507 2.49879 D26 0.92691 0.00004 0.00000 -0.09411 -0.09417 0.83274 D27 -1.19141 -0.00014 0.00000 -0.08502 -0.08486 -1.27627 D28 3.07014 0.00007 0.00000 -0.08343 -0.08350 2.98664 D29 -1.17874 -0.00007 0.00000 -0.09732 -0.09717 -1.27591 D30 2.98612 -0.00025 0.00000 -0.08822 -0.08786 2.89826 D31 0.96449 -0.00003 0.00000 -0.08664 -0.08650 0.87798 D32 3.06387 0.00015 0.00000 -0.07841 -0.07839 2.98548 D33 0.94554 -0.00003 0.00000 -0.06931 -0.06908 0.87646 D34 -1.07609 0.00018 0.00000 -0.06773 -0.06772 -1.14381 D35 -0.49116 -0.00014 0.00000 -0.00252 -0.00185 -0.49301 D36 1.62474 -0.00024 0.00000 -0.01160 -0.01139 1.61335 D37 -2.63557 -0.00002 0.00000 -0.01747 -0.01699 -2.65256 D38 1.65430 -0.00027 0.00000 -0.03950 -0.03922 1.61508 D39 -2.51299 -0.00038 0.00000 -0.04858 -0.04875 -2.56174 D40 -0.49011 -0.00016 0.00000 -0.05445 -0.05435 -0.54446 D41 -2.62916 -0.00001 0.00000 -0.01415 -0.01369 -2.64285 D42 -0.51326 -0.00011 0.00000 -0.02323 -0.02323 -0.53649 D43 1.50961 0.00011 0.00000 -0.02911 -0.02882 1.48079 Item Value Threshold Converged? Maximum Force 0.002143 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.265884 0.001800 NO RMS Displacement 0.069256 0.001200 NO Predicted change in Energy=-7.174890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005416 1.770068 -0.160550 2 1 0 -0.609718 1.847266 0.874452 3 1 0 -0.113325 1.772717 -0.822359 4 6 0 -1.841607 2.985479 -0.410072 5 1 0 -1.297216 3.893564 -0.661321 6 6 0 -3.172902 2.975854 -0.312630 7 1 0 -3.778145 3.855482 -0.510271 8 6 0 -3.924145 1.715220 0.020471 9 1 0 -3.989687 1.623621 1.125242 10 1 0 -4.973107 1.782317 -0.329864 11 6 0 -1.725403 0.415806 -0.323214 12 1 0 -1.550764 -0.161797 0.603129 13 1 0 -1.246130 -0.145125 -1.150628 14 6 0 -3.243735 0.476853 -0.576572 15 1 0 -3.418537 0.477988 -1.670143 16 1 0 -3.720651 -0.444028 -0.187401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110749 0.000000 3 H 1.110778 1.769500 0.000000 4 C 1.496228 2.112600 2.151217 0.000000 5 H 2.201171 2.649262 2.434240 1.088167 0.000000 6 C 2.484963 3.041839 3.326917 1.334891 2.117067 7 H 3.487016 3.998664 4.226844 2.125352 2.485814 8 C 2.924851 3.425222 3.903334 2.477072 3.480054 9 H 3.252780 3.396632 4.340688 2.970874 3.948905 10 H 3.971320 4.527003 4.884683 3.355640 4.251988 11 C 1.542357 2.174450 2.165444 2.573765 3.520293 12 H 2.147723 2.235065 2.800106 3.319113 4.255476 13 H 2.169369 2.911287 2.251472 3.271650 4.068543 14 C 2.618310 3.304776 3.396931 2.878695 3.933196 15 H 3.125939 4.029808 3.649588 3.219006 4.145345 16 H 3.503633 4.006927 4.281348 3.916874 4.991227 6 7 8 9 10 6 C 0.000000 7 H 1.085876 0.000000 8 C 1.504832 2.209916 0.000000 9 H 2.136153 2.775042 1.110498 0.000000 10 H 2.159992 2.399687 1.107952 1.763415 0.000000 11 C 2.940954 4.010001 2.577026 2.946833 3.523490 12 H 3.648945 4.726459 3.081496 3.067355 4.045057 13 H 3.762340 4.777658 3.464696 3.979341 4.275400 14 C 2.513898 3.421275 1.533939 2.183505 2.180786 15 H 2.853508 3.589162 2.155123 3.074551 2.431935 16 H 3.465733 4.311999 2.178754 2.463856 2.558427 11 12 13 14 15 11 C 0.000000 12 H 1.105548 0.000000 13 H 1.108585 1.780097 0.000000 14 C 1.540535 2.160028 2.169521 0.000000 15 H 2.164437 3.010925 2.318948 1.107454 0.000000 16 H 2.176873 2.326587 2.672154 1.107667 1.771979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.460732 0.225273 0.154733 2 1 0 1.826519 0.360478 1.194773 3 1 0 2.364127 0.280647 -0.489191 4 6 0 0.537899 1.364235 -0.145007 5 1 0 1.015127 2.305385 -0.410707 6 6 0 -0.790394 1.252574 -0.073579 7 1 0 -1.457969 2.076421 -0.307556 8 6 0 -1.448071 -0.054020 0.279681 9 1 0 -1.530360 -0.121449 1.385071 10 1 0 -2.491175 -0.078791 -0.092984 11 6 0 0.852333 -1.185187 0.015743 12 1 0 1.051251 -1.722757 0.961093 13 1 0 1.391855 -1.728247 -0.786106 14 6 0 -0.660241 -1.250330 -0.269079 15 1 0 -0.810693 -1.291649 -1.365487 16 1 0 -1.072229 -2.195308 0.136148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6124095 4.5472835 2.5117828 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0720362790 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993916 0.003403 0.000900 0.110088 Ang= 12.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.186899750591E-02 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9999 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 0.001437993 -0.000171896 -0.001800663 2 1 0.000697752 -0.000422272 0.000652302 3 1 -0.000974980 0.001661434 0.000401399 4 6 0.000084162 0.000347125 -0.000991337 5 1 0.001129832 -0.000597641 0.000035533 6 6 -0.003996962 -0.004678826 -0.003113420 7 1 -0.000209558 0.000277645 0.001764463 8 6 0.000534952 0.003683552 0.003033301 9 1 0.000765329 -0.000551314 0.000100673 10 1 0.000903290 -0.000581345 -0.000636758 11 6 -0.002602587 0.000928545 0.003490059 12 1 0.000542079 -0.002521259 -0.000049335 13 1 -0.001152615 -0.000136939 0.001463331 14 6 0.002805906 0.001753175 -0.003283744 15 1 -0.000427476 -0.000312555 -0.000779086 16 1 0.000462882 0.001322571 -0.000286719 ------------------------------------------------------------------- Cartesian Forces: Max 0.004678826 RMS 0.001731919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004351321 RMS 0.000892734 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 21 20 ITU= 0 1 0 -1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73918. Iteration 1 RMS(Cart)= 0.05071684 RMS(Int)= 0.00137325 Iteration 2 RMS(Cart)= 0.00173419 RMS(Int)= 0.00012151 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00012151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09901 0.00083 0.00319 0.00000 0.00319 2.10220 R2 2.09907 -0.00102 -0.00635 0.00000 -0.00635 2.09272 R3 2.82746 -0.00012 0.00667 0.00000 0.00673 2.83420 R4 2.91463 0.00054 0.00105 0.00000 0.00104 2.91568 R5 2.05634 0.00006 0.00081 0.00000 0.00081 2.05715 R6 2.52258 0.00163 0.00238 0.00000 0.00238 2.52496 R7 2.05201 0.00002 -0.00412 0.00000 -0.00412 2.04788 R8 2.84372 -0.00435 -0.00359 0.00000 -0.00364 2.84008 R9 2.09854 0.00010 -0.00391 0.00000 -0.00391 2.09462 R10 2.09373 -0.00069 0.00135 0.00000 0.00135 2.09508 R11 2.89872 -0.00057 0.00848 0.00000 0.00851 2.90724 R12 2.08918 0.00136 0.00279 0.00000 0.00279 2.09197 R13 2.09492 -0.00152 -0.00160 0.00000 -0.00160 2.09332 R14 2.91119 -0.00186 -0.00531 0.00000 -0.00535 2.90584 R15 2.09278 0.00084 -0.00060 0.00000 -0.00060 2.09219 R16 2.09319 -0.00140 -0.00393 0.00000 -0.00393 2.08926 A1 1.84305 -0.00026 0.00121 0.00000 0.00125 1.84430 A2 1.87343 0.00074 0.00145 0.00000 0.00140 1.87483 A3 1.90244 -0.00009 -0.00614 0.00000 -0.00627 1.89617 A4 1.92574 -0.00096 -0.00130 0.00000 -0.00150 1.92424 A5 1.89037 0.00152 0.01478 0.00000 0.01467 1.90504 A6 2.02059 -0.00091 -0.00953 0.00000 -0.00910 2.01149 A7 2.02283 -0.00138 -0.00679 0.00000 -0.00699 2.01584 A8 2.14044 0.00012 -0.00944 0.00000 -0.00903 2.13140 A9 2.11976 0.00125 0.01621 0.00000 0.01601 2.13577 A10 2.13738 0.00033 0.00696 0.00000 0.00685 2.14422 A11 2.11773 0.00006 -0.01583 0.00000 -0.01550 2.10224 A12 2.02711 -0.00036 0.00952 0.00000 0.00940 2.03652 A13 1.89523 0.00106 0.01006 0.00000 0.00998 1.90521 A14 1.93041 -0.00017 0.00393 0.00000 0.00392 1.93433 A15 1.94842 -0.00052 -0.02142 0.00000 -0.02110 1.92731 A16 1.83764 0.00050 0.01342 0.00000 0.01348 1.85112 A17 1.92496 -0.00046 -0.00122 0.00000 -0.00123 1.92373 A18 1.92386 -0.00033 -0.00296 0.00000 -0.00312 1.92074 A19 1.87196 0.00127 0.02071 0.00000 0.02066 1.89263 A20 1.89777 0.00051 0.00406 0.00000 0.00394 1.90171 A21 2.02933 -0.00066 -0.01422 0.00000 -0.01387 2.01545 A22 1.86788 -0.00084 -0.01968 0.00000 -0.01964 1.84824 A23 1.89041 0.00041 0.01334 0.00000 0.01318 1.90358 A24 1.90012 -0.00070 -0.00502 0.00000 -0.00506 1.89505 A25 1.98795 0.00095 -0.00765 0.00000 -0.00731 1.98063 A26 1.88967 -0.00006 0.00619 0.00000 0.00615 1.89583 A27 1.92137 -0.00067 -0.00504 0.00000 -0.00519 1.91618 A28 1.89442 0.00056 0.00587 0.00000 0.00575 1.90017 A29 1.91094 -0.00088 0.00108 0.00000 0.00102 1.91197 A30 1.85441 0.00007 0.00022 0.00000 0.00027 1.85469 D1 1.39372 -0.00008 0.10372 0.00000 0.10363 1.49735 D2 -1.72949 0.00024 0.10446 0.00000 0.10442 -1.62507 D3 -0.60628 0.00031 0.10216 0.00000 0.10214 -0.50414 D4 2.55368 0.00063 0.10290 0.00000 0.10294 2.65662 D5 -2.76064 -0.00025 0.09063 0.00000 0.09058 -2.67006 D6 0.39932 0.00007 0.09137 0.00000 0.09138 0.49070 D7 -0.11187 -0.00022 -0.10848 0.00000 -0.10850 -0.22036 D8 -2.12608 -0.00016 -0.09838 0.00000 -0.09834 -2.22442 D9 2.00605 0.00085 -0.08478 0.00000 -0.08480 1.92125 D10 1.88525 0.00023 -0.10247 0.00000 -0.10255 1.78269 D11 -0.12896 0.00029 -0.09237 0.00000 -0.09240 -0.22136 D12 -2.28002 0.00130 -0.07878 0.00000 -0.07885 -2.35888 D13 -2.22516 -0.00048 -0.09927 0.00000 -0.09936 -2.32452 D14 2.04381 -0.00042 -0.08917 0.00000 -0.08921 1.95460 D15 -0.10725 0.00059 -0.07558 0.00000 -0.07566 -0.18291 D16 -3.12359 -0.00087 -0.04393 0.00000 -0.04406 3.11553 D17 -0.03099 0.00004 -0.01781 0.00000 -0.01792 -0.04891 D18 0.03738 -0.00050 -0.04287 0.00000 -0.04295 -0.00557 D19 3.12998 0.00041 -0.01675 0.00000 -0.01681 3.11317 D20 1.52914 -0.00071 -0.06640 0.00000 -0.06642 1.46273 D21 -2.74577 0.00040 -0.04199 0.00000 -0.04209 -2.78786 D22 -0.59676 -0.00052 -0.05786 0.00000 -0.05802 -0.65478 D23 -1.65850 0.00017 -0.04186 0.00000 -0.04185 -1.70035 D24 0.34978 0.00127 -0.01744 0.00000 -0.01753 0.33225 D25 2.49879 0.00036 -0.03331 0.00000 -0.03346 2.46533 D26 0.83274 0.00177 0.06961 0.00000 0.06963 0.90237 D27 -1.27627 0.00049 0.06273 0.00000 0.06271 -1.21357 D28 2.98664 0.00080 0.06172 0.00000 0.06174 3.04838 D29 -1.27591 0.00109 0.07182 0.00000 0.07180 -1.20411 D30 2.89826 -0.00019 0.06494 0.00000 0.06487 2.96314 D31 0.87798 0.00012 0.06394 0.00000 0.06391 0.94190 D32 2.98548 0.00095 0.05794 0.00000 0.05794 3.04342 D33 0.87646 -0.00034 0.05106 0.00000 0.05102 0.92748 D34 -1.14381 -0.00003 0.05006 0.00000 0.05006 -1.09376 D35 -0.49301 -0.00134 0.00137 0.00000 0.00124 -0.49177 D36 1.61335 -0.00039 0.00842 0.00000 0.00838 1.62173 D37 -2.65256 -0.00047 0.01256 0.00000 0.01247 -2.64009 D38 1.61508 0.00019 0.02899 0.00000 0.02893 1.64402 D39 -2.56174 0.00113 0.03604 0.00000 0.03607 -2.52567 D40 -0.54446 0.00105 0.04017 0.00000 0.04016 -0.50431 D41 -2.64285 -0.00096 0.01012 0.00000 0.01003 -2.63282 D42 -0.53649 -0.00001 0.01717 0.00000 0.01717 -0.51932 D43 1.48079 -0.00009 0.02131 0.00000 0.02125 1.50204 Item Value Threshold Converged? Maximum Force 0.004351 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.195065 0.001800 NO RMS Displacement 0.051066 0.001200 NO Predicted change in Energy=-2.365204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019110 1.770313 -0.130175 2 1 0 -0.706526 1.852561 0.934268 3 1 0 -0.081377 1.782926 -0.719136 4 6 0 -1.848743 2.978352 -0.449120 5 1 0 -1.291576 3.861866 -0.755731 6 6 0 -3.180521 2.974241 -0.341198 7 1 0 -3.789644 3.846872 -0.545833 8 6 0 -3.909027 1.719481 0.050701 9 1 0 -3.906528 1.627273 1.155283 10 1 0 -4.974755 1.772045 -0.250300 11 6 0 -1.726131 0.414043 -0.333205 12 1 0 -1.539693 -0.214970 0.558473 13 1 0 -1.251736 -0.115539 -1.182658 14 6 0 -3.240860 0.489217 -0.587120 15 1 0 -3.419975 0.516078 -1.679342 16 1 0 -3.724286 -0.433478 -0.216641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112436 0.000000 3 H 1.107419 1.769012 0.000000 4 C 1.499792 2.117978 2.150706 0.000000 5 H 2.200034 2.689924 2.405808 1.088597 0.000000 6 C 2.483077 3.000939 3.341670 1.336149 2.127869 7 H 3.487223 3.958989 4.247488 2.128562 2.506916 8 C 2.896018 3.324818 3.904814 2.465633 3.477240 9 H 3.163866 3.215528 4.262565 2.938367 3.934890 10 H 3.957469 4.430290 4.915799 3.356584 4.264812 11 C 1.542910 2.171501 2.174397 2.569855 3.500693 12 H 2.164854 2.260547 2.783983 3.362746 4.290604 13 H 2.172159 2.941436 2.277886 3.235221 4.000450 14 C 2.605030 3.255178 3.416643 2.855316 3.899090 15 H 3.120445 3.997493 3.697721 3.169387 4.071540 16 H 3.490294 3.956949 4.293686 3.900294 4.965751 6 7 8 9 10 6 C 0.000000 7 H 1.083693 0.000000 8 C 1.502907 2.212668 0.000000 9 H 2.140296 2.798942 1.108427 0.000000 10 H 2.161670 2.407641 1.108667 1.771364 0.000000 11 C 2.944475 4.010937 2.572272 2.905453 3.522017 12 H 3.697674 4.772874 3.100592 3.058096 4.049937 13 H 3.738316 4.748392 3.456829 3.943512 4.277047 14 C 2.497893 3.402458 1.538445 2.185007 2.183000 15 H 2.809010 3.537752 2.163423 3.083276 2.457022 16 H 3.453078 4.293488 2.177346 2.482355 2.535575 11 12 13 14 15 11 C 0.000000 12 H 1.107025 0.000000 13 H 1.107736 1.767581 0.000000 14 C 1.537702 2.168463 2.162639 0.000000 15 H 2.166011 3.012923 2.312335 1.107137 0.000000 16 H 2.173592 2.328303 2.673533 1.105587 1.770242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.394105 0.449500 0.189103 2 1 0 1.653355 0.617140 1.257841 3 1 0 2.316273 0.674602 -0.381257 4 6 0 0.311618 1.424028 -0.168521 5 1 0 0.652670 2.409689 -0.480287 6 6 0 -0.984073 1.108064 -0.087003 7 1 0 -1.776176 1.810045 -0.319782 8 6 0 -1.406398 -0.277571 0.313480 9 1 0 -1.408419 -0.351909 1.419409 10 1 0 -2.447216 -0.481285 -0.009540 11 6 0 1.030575 -1.037638 -0.002822 12 1 0 1.338461 -1.593201 0.903855 13 1 0 1.636074 -1.451953 -0.832757 14 6 0 -0.452968 -1.324415 -0.288105 15 1 0 -0.607506 -1.354981 -1.383977 16 1 0 -0.714667 -2.329951 0.089694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319197 4.5515682 2.5403903 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2375863625 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 0.000846 0.000305 0.030731 Ang= 3.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996832 -0.002553 -0.000582 -0.079493 Ang= -9.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.217475335387E-02 A.U. after 8 cycles NFock= 7 Conv=0.76D-08 -V/T= 0.9999 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 -0.000345912 -0.000109511 0.000324732 2 1 0.000433140 0.000143208 -0.000077569 3 1 -0.000248082 0.000385175 -0.000303699 4 6 0.001321597 -0.000203349 -0.000728064 5 1 -0.000338194 -0.000492931 0.000582919 6 6 -0.000938953 -0.002826286 -0.000443346 7 1 -0.000555571 0.000472597 0.000218540 8 6 0.000187542 0.001182013 -0.000776725 9 1 0.000224575 -0.000368580 0.000423874 10 1 0.001330675 -0.000443625 0.000215002 11 6 -0.000517418 0.000288088 0.001141932 12 1 0.000065819 -0.000076953 -0.000056099 13 1 -0.000227589 0.000058276 0.000419203 14 6 0.000158761 0.001605281 -0.000311260 15 1 -0.000458590 0.000166306 -0.000503037 16 1 -0.000091800 0.000220291 -0.000126403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002826286 RMS 0.000692094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229343 RMS 0.000438142 Search for a local minimum. Step number 22 out of a maximum of 99 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 18 19 20 21 22 ITU= 0 0 1 0 -1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- -0.00040 0.00204 0.00979 0.01628 0.02314 Eigenvalues --- 0.03063 0.03373 0.04127 0.04651 0.05067 Eigenvalues --- 0.05494 0.05732 0.06372 0.08078 0.08462 Eigenvalues --- 0.08996 0.09570 0.10160 0.10657 0.12212 Eigenvalues --- 0.12664 0.13077 0.16049 0.16655 0.19171 Eigenvalues --- 0.21463 0.28435 0.29795 0.31251 0.31431 Eigenvalues --- 0.32586 0.32847 0.32887 0.33109 0.33298 Eigenvalues --- 0.33583 0.35429 0.36311 0.39155 0.43428 Eigenvalues --- 0.55604 0.63646 Use linear search instead of GDIIS. RFO step: Lambda=-7.95191036D-04 EMin=-3.95363079D-04 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.09322560 RMS(Int)= 0.01077638 Iteration 2 RMS(Cart)= 0.01048545 RMS(Int)= 0.00152895 Iteration 3 RMS(Cart)= 0.00009168 RMS(Int)= 0.00152646 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00152646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10220 0.00006 0.00000 -0.00020 -0.00020 2.10200 R2 2.09272 -0.00004 0.00000 0.00277 0.00277 2.09548 R3 2.83420 -0.00092 0.00001 -0.00215 -0.00201 2.83218 R4 2.91568 -0.00037 0.00000 0.00080 -0.00059 2.91509 R5 2.05715 -0.00074 0.00000 -0.00073 -0.00073 2.05642 R6 2.52496 0.00052 0.00000 0.00078 0.00198 2.52694 R7 2.04788 0.00065 0.00000 0.00361 0.00361 2.05149 R8 2.84008 -0.00223 0.00000 -0.00428 -0.00308 2.83700 R9 2.09462 0.00045 0.00000 0.00194 0.00194 2.09656 R10 2.09508 -0.00136 0.00000 -0.00457 -0.00457 2.09050 R11 2.90724 -0.00180 0.00001 -0.00686 -0.00647 2.90077 R12 2.09197 0.00001 0.00000 -0.00033 -0.00033 2.09164 R13 2.09332 -0.00045 0.00000 -0.00150 -0.00150 2.09181 R14 2.90584 -0.00019 0.00000 -0.00392 -0.00526 2.90058 R15 2.09219 0.00057 0.00000 0.00208 0.00208 2.09426 R16 2.08926 -0.00019 0.00000 0.00000 0.00000 2.08926 A1 1.84430 -0.00013 0.00000 -0.00284 -0.00361 1.84069 A2 1.87483 0.00022 0.00000 -0.00312 -0.00099 1.87383 A3 1.89617 0.00032 0.00000 0.00234 0.00355 1.89972 A4 1.92424 -0.00018 0.00000 -0.00828 -0.00666 1.91758 A5 1.90504 0.00044 0.00001 -0.00076 0.00147 1.90651 A6 2.01149 -0.00062 -0.00001 0.01160 0.00554 2.01703 A7 2.01584 0.00003 -0.00001 -0.00456 -0.00328 2.01257 A8 2.13140 -0.00011 -0.00001 0.01453 0.01192 2.14332 A9 2.13577 0.00007 0.00001 -0.01010 -0.00878 2.12699 A10 2.14422 0.00010 0.00001 -0.00266 -0.00187 2.14235 A11 2.10224 0.00033 -0.00001 0.00783 0.00624 2.10847 A12 2.03652 -0.00043 0.00001 -0.00522 -0.00443 2.03208 A13 1.90521 0.00037 0.00001 0.00396 0.00387 1.90908 A14 1.93433 0.00014 0.00000 0.00237 0.00341 1.93774 A15 1.92731 -0.00016 -0.00002 -0.00966 -0.01118 1.91613 A16 1.85112 0.00013 0.00001 -0.00199 -0.00220 1.84892 A17 1.92373 -0.00013 0.00000 0.00204 0.00235 1.92607 A18 1.92074 -0.00033 0.00000 0.00371 0.00425 1.92499 A19 1.89263 0.00012 0.00002 0.00141 0.00373 1.89635 A20 1.90171 -0.00008 0.00000 0.00025 0.00253 1.90424 A21 2.01545 0.00007 -0.00001 -0.00520 -0.01283 2.00263 A22 1.84824 -0.00006 -0.00001 0.00498 0.00384 1.85208 A23 1.90358 0.00011 0.00001 -0.00011 0.00186 1.90544 A24 1.89505 -0.00017 0.00000 -0.00043 0.00217 1.89723 A25 1.98063 0.00005 -0.00001 -0.02087 -0.02592 1.95471 A26 1.89583 -0.00013 0.00000 0.00540 0.00693 1.90276 A27 1.91618 -0.00022 0.00000 0.00608 0.00754 1.92372 A28 1.90017 0.00043 0.00000 0.00857 0.00952 1.90970 A29 1.91197 -0.00009 0.00000 0.00138 0.00345 1.91542 A30 1.85469 -0.00003 0.00000 0.00089 0.00007 1.85475 D1 1.49735 -0.00034 0.00008 -0.14564 -0.14514 1.35221 D2 -1.62507 -0.00012 0.00008 -0.13800 -0.13796 -1.76303 D3 -0.50414 -0.00021 0.00008 -0.13630 -0.13693 -0.64108 D4 2.65662 0.00001 0.00008 -0.12866 -0.12975 2.52687 D5 -2.67006 -0.00018 0.00007 -0.13737 -0.13767 -2.80773 D6 0.49070 0.00004 0.00007 -0.12973 -0.13049 0.36021 D7 -0.22036 -0.00007 -0.00008 0.23733 0.23726 0.01689 D8 -2.22442 -0.00002 -0.00007 0.23056 0.22937 -1.99505 D9 1.92125 0.00021 -0.00006 0.23462 0.23361 2.15486 D10 1.78269 0.00017 -0.00008 0.23482 0.23567 2.01837 D11 -0.22136 0.00022 -0.00007 0.22806 0.22778 0.00642 D12 -2.35888 0.00046 -0.00006 0.23211 0.23203 -2.12685 D13 -2.32452 -0.00017 -0.00008 0.23183 0.23212 -2.09240 D14 1.95460 -0.00013 -0.00007 0.22507 0.22423 2.17884 D15 -0.18291 0.00011 -0.00006 0.22913 0.22848 0.04557 D16 3.11553 -0.00035 -0.00003 -0.00302 -0.00277 3.11276 D17 -0.04891 -0.00013 -0.00001 -0.00631 -0.00616 -0.05507 D18 -0.00557 -0.00012 -0.00003 0.00505 0.00479 -0.00078 D19 3.11317 0.00011 -0.00001 0.00176 0.00140 3.11457 D20 1.46273 -0.00036 -0.00005 0.03392 0.03368 1.49640 D21 -2.78786 0.00010 -0.00003 0.03523 0.03531 -2.75255 D22 -0.65478 -0.00034 -0.00004 0.03495 0.03535 -0.61943 D23 -1.70035 -0.00014 -0.00003 0.03085 0.03051 -1.66984 D24 0.33225 0.00032 -0.00001 0.03216 0.03215 0.36440 D25 2.46533 -0.00012 -0.00003 0.03187 0.03219 2.49752 D26 0.90237 0.00052 0.00005 0.07365 0.07231 0.97468 D27 -1.21357 0.00004 0.00005 0.07261 0.07234 -1.14122 D28 3.04838 0.00028 0.00005 0.06518 0.06409 3.11247 D29 -1.20411 0.00025 0.00005 0.07365 0.07321 -1.13090 D30 2.96314 -0.00023 0.00005 0.07261 0.07324 3.03638 D31 0.94190 0.00000 0.00005 0.06518 0.06499 1.00689 D32 3.04342 0.00037 0.00004 0.07266 0.07195 3.11537 D33 0.92748 -0.00012 0.00004 0.07163 0.07198 0.99946 D34 -1.09376 0.00012 0.00004 0.06419 0.06373 -1.03003 D35 -0.49177 -0.00045 0.00000 -0.20458 -0.20414 -0.69591 D36 1.62173 -0.00028 0.00001 -0.20538 -0.20574 1.41599 D37 -2.64009 -0.00013 0.00001 -0.19876 -0.19832 -2.83841 D38 1.64402 -0.00016 0.00002 -0.20652 -0.20687 1.43715 D39 -2.52567 0.00001 0.00003 -0.20732 -0.20847 -2.73414 D40 -0.50431 0.00016 0.00003 -0.20069 -0.20105 -0.70536 D41 -2.63282 -0.00027 0.00001 -0.20091 -0.20014 -2.83297 D42 -0.51932 -0.00010 0.00001 -0.20171 -0.20174 -0.72107 D43 1.50204 0.00005 0.00002 -0.19509 -0.19433 1.30771 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.355216 0.001800 NO RMS Displacement 0.100069 0.001200 NO Predicted change in Energy=-7.722575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007632 1.766287 -0.189432 2 1 0 -0.554188 1.877523 0.820168 3 1 0 -0.154200 1.756165 -0.897367 4 6 0 -1.857740 2.976180 -0.433682 5 1 0 -1.314712 3.879133 -0.705710 6 6 0 -3.188102 2.965988 -0.299038 7 1 0 -3.800491 3.849433 -0.450814 8 6 0 -3.916555 1.698735 0.043386 9 1 0 -3.926447 1.565846 1.144808 10 1 0 -4.977374 1.754942 -0.265299 11 6 0 -1.742002 0.411506 -0.259331 12 1 0 -1.644087 -0.095181 0.719852 13 1 0 -1.231641 -0.239723 -0.994686 14 6 0 -3.227987 0.504763 -0.632334 15 1 0 -3.326289 0.605832 -1.731566 16 1 0 -3.741041 -0.436146 -0.360690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112330 0.000000 3 H 1.108883 1.767667 0.000000 4 C 1.498727 2.116231 2.146040 0.000000 5 H 2.196579 2.629285 2.427038 1.088211 0.000000 6 C 2.491133 3.061842 3.320577 1.337197 2.123394 7 H 3.493978 4.005285 4.228076 2.130058 2.498990 8 C 2.919007 3.455556 3.878612 2.469449 3.476329 9 H 3.215564 3.402155 4.293780 2.959766 3.949287 10 H 3.970483 4.556077 4.864413 3.354383 4.256904 11 C 1.542600 2.173804 2.176307 2.573197 3.522253 12 H 2.167241 2.255993 2.874481 3.287786 4.235077 13 H 2.173175 2.869734 2.270225 3.323967 4.129816 14 C 2.591830 3.338179 3.329327 2.832833 3.879739 15 H 3.016787 3.976567 3.475817 3.075660 3.976596 16 H 3.514479 4.111389 4.237886 3.898219 4.962634 6 7 8 9 10 6 C 0.000000 7 H 1.085603 0.000000 8 C 1.501275 2.209798 0.000000 9 H 2.142485 2.788664 1.109454 0.000000 10 H 2.160848 2.409639 1.106246 1.768787 0.000000 11 C 2.935670 4.011656 2.545050 2.841814 3.503210 12 H 3.576712 4.645483 2.973188 2.854604 3.937546 13 H 3.819456 4.859628 3.470444 3.885807 4.305950 14 C 2.484010 3.398166 1.535022 2.184486 2.181287 15 H 2.764338 3.519395 2.166404 3.091172 2.489271 16 H 3.447326 4.286939 2.179862 2.511747 2.517635 11 12 13 14 15 11 C 0.000000 12 H 1.106850 0.000000 13 H 1.106940 1.769363 0.000000 14 C 1.534920 2.167274 2.161240 0.000000 15 H 2.171452 3.054614 2.376027 1.108236 0.000000 16 H 2.173693 2.383493 2.595692 1.105588 1.771169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.430337 0.374672 0.131864 2 1 0 1.829285 0.583847 1.148900 3 1 0 2.289452 0.509297 -0.556191 4 6 0 0.380146 1.404138 -0.157067 5 1 0 0.755963 2.386639 -0.435733 6 6 0 -0.929013 1.152655 -0.052402 7 1 0 -1.688338 1.906326 -0.236628 8 6 0 -1.422345 -0.220728 0.300118 9 1 0 -1.436563 -0.334863 1.403594 10 1 0 -2.467140 -0.364934 -0.033630 11 6 0 0.957957 -1.092680 0.073972 12 1 0 1.121187 -1.556517 1.065601 13 1 0 1.597755 -1.651525 -0.635722 14 6 0 -0.509790 -1.279420 -0.334475 15 1 0 -0.596148 -1.216345 -1.437539 16 1 0 -0.849202 -2.293746 -0.054713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6588686 4.5561677 2.5482878 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3528417773 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 -0.000456 0.001190 0.026037 Ang= -2.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.296124974915E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9999 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 0.001173661 -0.000091411 -0.000558715 2 1 0.000471930 -0.000332265 -0.000147852 3 1 -0.000703554 0.000430564 -0.000300686 4 6 -0.001100364 0.000637022 0.000510067 5 1 0.000276761 -0.000255796 0.000206308 6 6 -0.000141556 -0.000967000 -0.000749066 7 1 0.000133893 0.000019289 0.000356282 8 6 -0.000703279 0.001384358 0.000145353 9 1 0.000201353 -0.000200162 0.000035836 10 1 0.000188950 -0.000127900 -0.000230140 11 6 0.000203594 0.000079992 0.000835863 12 1 -0.000198231 -0.000203924 0.000010295 13 1 0.000195478 -0.000261573 0.000520099 14 6 0.000095930 -0.000400293 -0.000640454 15 1 -0.000080476 0.000072237 0.000080281 16 1 -0.000014087 0.000216863 -0.000073471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384358 RMS 0.000479164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743554 RMS 0.000233684 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 DE= -7.86D-04 DEPred=-7.72D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.0182D+00 3.0205D+00 Trust test= 1.02D+00 RLast= 1.01D+00 DXMaxT set to 2.02D+00 ITU= 1 0 0 1 0 -1 1 0 0 1 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00189 0.00038 0.00976 0.01648 0.02226 Eigenvalues --- 0.03090 0.03394 0.04174 0.04651 0.05051 Eigenvalues --- 0.05541 0.05689 0.06322 0.07788 0.08403 Eigenvalues --- 0.08861 0.09505 0.10018 0.10654 0.12214 Eigenvalues --- 0.12472 0.12829 0.16061 0.16661 0.18246 Eigenvalues --- 0.21021 0.28350 0.29874 0.30758 0.31620 Eigenvalues --- 0.32625 0.32855 0.32929 0.33114 0.33445 Eigenvalues --- 0.33763 0.35422 0.36572 0.39800 0.42868 Eigenvalues --- 0.54994 0.63652 RFO step: Lambda=-2.32531502D-03 EMin=-1.89267173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11316228 RMS(Int)= 0.01154275 Iteration 2 RMS(Cart)= 0.01225895 RMS(Int)= 0.00195620 Iteration 3 RMS(Cart)= 0.00011082 RMS(Int)= 0.00195369 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00195369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10200 0.00002 0.00000 -0.00070 -0.00070 2.10130 R2 2.09548 -0.00035 0.00000 -0.00501 -0.00501 2.09048 R3 2.83218 0.00049 0.00000 0.00844 0.00776 2.83995 R4 2.91509 0.00031 0.00000 -0.00078 -0.00160 2.91349 R5 2.05642 -0.00013 0.00000 0.00608 0.00608 2.06250 R6 2.52694 -0.00021 0.00000 -0.00844 -0.00833 2.51861 R7 2.05149 -0.00011 0.00000 -0.00321 -0.00321 2.04828 R8 2.83700 -0.00074 0.00000 0.00451 0.00532 2.84232 R9 2.09656 0.00006 0.00000 -0.00608 -0.00608 2.09048 R10 2.09050 -0.00012 0.00000 0.01659 0.01659 2.10710 R11 2.90077 0.00040 0.00000 0.01706 0.01767 2.91844 R12 2.09164 0.00008 0.00000 0.00577 0.00577 2.09741 R13 2.09181 -0.00010 0.00000 0.00073 0.00073 2.09254 R14 2.90058 0.00066 0.00000 0.01074 0.01072 2.91130 R15 2.09426 -0.00007 0.00000 -0.00845 -0.00845 2.08582 R16 2.08926 -0.00020 0.00000 -0.00184 -0.00184 2.08741 A1 1.84069 0.00001 0.00000 0.00575 0.00482 1.84551 A2 1.87383 0.00026 0.00000 0.00812 0.01084 1.88467 A3 1.89972 -0.00019 0.00000 -0.01944 -0.01768 1.88204 A4 1.91758 -0.00023 0.00000 -0.01622 -0.01388 1.90370 A5 1.90651 0.00040 0.00000 0.00847 0.01130 1.91781 A6 2.01703 -0.00023 0.00000 0.01265 0.00462 2.02165 A7 2.01257 -0.00057 0.00000 -0.03444 -0.03149 1.98108 A8 2.14332 0.00036 0.00000 0.03162 0.02487 2.16819 A9 2.12699 0.00021 0.00000 0.00386 0.00679 2.13377 A10 2.14235 -0.00014 0.00000 -0.01896 -0.01650 2.12585 A11 2.10847 0.00018 0.00000 0.02739 0.02232 2.13079 A12 2.03208 -0.00004 0.00000 -0.00804 -0.00557 2.02651 A13 1.90908 0.00016 0.00000 -0.01299 -0.01168 1.89741 A14 1.93774 0.00008 0.00000 -0.01489 -0.01353 1.92421 A15 1.91613 -0.00013 0.00000 0.03830 0.03390 1.95003 A16 1.84892 0.00015 0.00000 0.00446 0.00372 1.85264 A17 1.92607 -0.00025 0.00000 -0.00994 -0.00917 1.91690 A18 1.92499 0.00000 0.00000 -0.00681 -0.00499 1.92000 A19 1.89635 0.00025 0.00000 0.01096 0.01243 1.90879 A20 1.90424 0.00011 0.00000 -0.00631 -0.00382 1.90042 A21 2.00263 -0.00033 0.00000 0.00440 -0.00214 2.00048 A22 1.85208 -0.00022 0.00000 -0.00932 -0.01027 1.84181 A23 1.90544 0.00018 0.00000 -0.00594 -0.00421 1.90124 A24 1.89723 0.00001 0.00000 0.00504 0.00723 1.90446 A25 1.95471 0.00028 0.00000 0.02496 0.01981 1.97452 A26 1.90276 -0.00014 0.00000 -0.00161 -0.00057 1.90219 A27 1.92372 -0.00016 0.00000 -0.01278 -0.01069 1.91303 A28 1.90970 -0.00002 0.00000 -0.01372 -0.01225 1.89745 A29 1.91542 -0.00001 0.00000 -0.00197 -0.00032 1.91511 A30 1.85475 0.00004 0.00000 0.00387 0.00304 1.85779 D1 1.35221 -0.00004 0.00000 -0.16808 -0.16761 1.18461 D2 -1.76303 -0.00015 0.00000 -0.21211 -0.21187 -1.97490 D3 -0.64108 -0.00007 0.00000 -0.17101 -0.17197 -0.81305 D4 2.52687 -0.00018 0.00000 -0.21505 -0.21624 2.31063 D5 -2.80773 -0.00025 0.00000 -0.17867 -0.17920 -2.98693 D6 0.36021 -0.00036 0.00000 -0.22271 -0.22347 0.13674 D7 0.01689 0.00020 0.00000 0.22567 0.22555 0.24245 D8 -1.99505 0.00027 0.00000 0.23418 0.23310 -1.76196 D9 2.15486 0.00040 0.00000 0.22934 0.22807 2.38293 D10 2.01837 0.00032 0.00000 0.22652 0.22763 2.24599 D11 0.00642 0.00038 0.00000 0.23503 0.23517 0.24159 D12 -2.12685 0.00052 0.00000 0.23019 0.23015 -1.89670 D13 -2.09240 0.00017 0.00000 0.22125 0.22179 -1.87061 D14 2.17884 0.00023 0.00000 0.22975 0.22933 2.40817 D15 0.04557 0.00037 0.00000 0.22492 0.22431 0.26987 D16 3.11276 0.00000 0.00000 0.00912 0.01007 3.12283 D17 -0.05507 0.00014 0.00000 0.02726 0.02758 -0.02749 D18 -0.00078 -0.00011 0.00000 -0.03723 -0.03741 -0.03820 D19 3.11457 0.00004 0.00000 -0.01910 -0.01990 3.09467 D20 1.49640 -0.00015 0.00000 0.15073 0.15072 1.64713 D21 -2.75255 0.00017 0.00000 0.13959 0.14061 -2.61194 D22 -0.61943 0.00014 0.00000 0.14714 0.14825 -0.47117 D23 -1.66984 -0.00002 0.00000 0.16756 0.16711 -1.50273 D24 0.36440 0.00030 0.00000 0.15642 0.15699 0.52139 D25 2.49752 0.00027 0.00000 0.16397 0.16464 2.66216 D26 0.97468 -0.00003 0.00000 -0.12730 -0.12786 0.84682 D27 -1.14122 -0.00008 0.00000 -0.12512 -0.12491 -1.26614 D28 3.11247 0.00004 0.00000 -0.12162 -0.12223 2.99024 D29 -1.13090 0.00002 0.00000 -0.12948 -0.12926 -1.26016 D30 3.03638 -0.00003 0.00000 -0.12731 -0.12631 2.91007 D31 1.00689 0.00009 0.00000 -0.12381 -0.12362 0.88327 D32 3.11537 0.00000 0.00000 -0.12488 -0.12539 2.98998 D33 0.99946 -0.00006 0.00000 -0.12270 -0.12244 0.87702 D34 -1.03003 0.00007 0.00000 -0.11920 -0.11975 -1.14978 D35 -0.69591 -0.00013 0.00000 -0.06110 -0.05958 -0.75548 D36 1.41599 -0.00014 0.00000 -0.05618 -0.05584 1.36016 D37 -2.83841 -0.00011 0.00000 -0.06050 -0.05934 -2.89775 D38 1.43715 0.00011 0.00000 -0.04824 -0.04807 1.38908 D39 -2.73414 0.00010 0.00000 -0.04332 -0.04433 -2.77847 D40 -0.70536 0.00013 0.00000 -0.04764 -0.04783 -0.75319 D41 -2.83297 -0.00005 0.00000 -0.05978 -0.05862 -2.89158 D42 -0.72107 -0.00006 0.00000 -0.05485 -0.05488 -0.77595 D43 1.30771 -0.00003 0.00000 -0.05918 -0.05839 1.24933 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.418950 0.001800 NO RMS Displacement 0.118716 0.001200 NO Predicted change in Energy=-2.016834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989089 1.766174 -0.270469 2 1 0 -0.364368 1.852799 0.645323 3 1 0 -0.279419 1.767384 -1.119066 4 6 0 -1.859034 2.988625 -0.356044 5 1 0 -1.301858 3.906685 -0.550800 6 6 0 -3.185876 2.974768 -0.231049 7 1 0 -3.773990 3.883784 -0.282618 8 6 0 -3.955366 1.699486 -0.021679 9 1 0 -4.108931 1.551765 1.063840 10 1 0 -4.972717 1.784575 -0.470058 11 6 0 -1.731429 0.416274 -0.209675 12 1 0 -1.657417 0.001476 0.817139 13 1 0 -1.208158 -0.310196 -0.861285 14 6 0 -3.215848 0.481251 -0.616742 15 1 0 -3.279558 0.525140 -1.717794 16 1 0 -3.727432 -0.448707 -0.310755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111960 0.000000 3 H 1.106232 1.768497 0.000000 4 C 1.502835 2.127643 2.137479 0.000000 5 H 2.181329 2.555004 2.438220 1.091426 0.000000 6 C 2.507614 3.160341 3.270145 1.332789 2.126085 7 H 3.498585 4.075721 4.170231 2.115127 2.486742 8 C 2.977439 3.655635 3.836855 2.483604 3.491820 9 H 3.399965 3.779885 4.413245 3.023685 4.004045 10 H 3.988668 4.741900 4.737991 3.340323 4.240882 11 C 1.541751 2.159510 2.181931 2.579670 3.533252 12 H 2.178007 2.264706 2.960776 3.215597 4.153112 13 H 2.169878 2.767743 2.290272 3.400166 4.229334 14 C 2.594106 3.406595 3.244854 2.862836 3.924449 15 H 2.980129 3.980620 3.301890 3.152937 4.087545 16 H 3.522193 4.185835 4.177705 3.912571 4.991039 6 7 8 9 10 6 C 0.000000 7 H 1.083904 0.000000 8 C 1.504092 2.207293 0.000000 9 H 2.133941 2.713568 1.106235 0.000000 10 H 2.160205 2.424615 1.115028 1.775717 0.000000 11 C 2.943088 4.025047 2.574466 2.926379 3.527889 12 H 3.503620 4.556497 2.977822 2.911044 3.978383 13 H 3.885815 4.950538 3.505840 3.948100 4.325857 14 C 2.523348 3.464158 1.544371 2.183564 2.192433 15 H 2.867031 3.685741 2.170855 3.078849 2.451492 16 H 3.466960 4.332832 2.179507 2.457019 2.561964 11 12 13 14 15 11 C 0.000000 12 H 1.109902 0.000000 13 H 1.107324 1.765242 0.000000 14 C 1.540593 2.171383 2.171868 0.000000 15 H 2.164019 3.054742 2.392090 1.103767 0.000000 16 H 2.177714 2.399953 2.582443 1.104612 1.768821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.456520 0.352034 0.047123 2 1 0 2.028865 0.572069 0.974734 3 1 0 2.182737 0.443344 -0.782348 4 6 0 0.399147 1.408735 -0.107334 5 1 0 0.802343 2.399867 -0.322512 6 6 0 -0.910335 1.177945 -0.016110 7 1 0 -1.639047 1.973914 -0.117400 8 6 0 -1.464053 -0.200128 0.221807 9 1 0 -1.625373 -0.335182 1.307851 10 1 0 -2.466689 -0.300879 -0.255537 11 6 0 0.946645 -1.099987 0.140163 12 1 0 1.055768 -1.462224 1.183599 13 1 0 1.603498 -1.750287 -0.469607 14 6 0 -0.514337 -1.297081 -0.307174 15 1 0 -0.549473 -1.301103 -1.410374 16 1 0 -0.874153 -2.288631 0.020744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6380175 4.5057355 2.4940589 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9412749135 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.004741 0.002935 0.007525 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.350693201159E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9998 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 -0.002878909 -0.000390880 0.002459446 2 1 0.000906197 0.000946441 -0.000546970 3 1 -0.000141550 -0.000252675 -0.001367848 4 6 0.006613846 -0.002521727 -0.002158189 5 1 -0.001438043 0.000115880 0.001632151 6 6 -0.003226963 -0.004861075 -0.000656135 7 1 -0.001762002 0.000816174 0.000109781 8 6 0.001981608 -0.000348896 -0.002503952 9 1 -0.000348230 -0.000523861 0.001416752 10 1 0.004187062 -0.001027498 0.001295373 11 6 -0.003812289 0.000753887 0.001770903 12 1 -0.000439752 0.001660486 -0.001009424 13 1 -0.000755877 -0.000075026 0.000266990 14 6 0.001612930 0.005159190 0.001009199 15 1 -0.000660216 0.000583501 -0.001775601 16 1 0.000162188 -0.000033921 0.000057524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006613846 RMS 0.002072951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006384349 RMS 0.001349041 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -5.46D-04 DEPred=-2.02D-03 R= 2.71D-01 Trust test= 2.71D-01 RLast= 1.01D+00 DXMaxT set to 2.02D+00 ITU= 0 1 0 0 1 0 -1 1 0 0 1 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00224 0.00987 0.01642 0.02357 Eigenvalues --- 0.03103 0.03389 0.04142 0.04730 0.05155 Eigenvalues --- 0.05540 0.05700 0.06349 0.08174 0.08531 Eigenvalues --- 0.08928 0.09684 0.10286 0.10666 0.12356 Eigenvalues --- 0.12700 0.13990 0.16066 0.16745 0.19300 Eigenvalues --- 0.20689 0.29151 0.30089 0.31631 0.32599 Eigenvalues --- 0.32832 0.32900 0.33090 0.33300 0.33474 Eigenvalues --- 0.33897 0.35747 0.36656 0.40250 0.48120 Eigenvalues --- 0.61077 0.63751 RFO step: Lambda=-1.52983667D-03 EMin= 9.75746306D-05 Quartic linear search produced a step of 0.21029. Iteration 1 RMS(Cart)= 0.08549632 RMS(Int)= 0.00505469 Iteration 2 RMS(Cart)= 0.00572284 RMS(Int)= 0.00157018 Iteration 3 RMS(Cart)= 0.00002112 RMS(Int)= 0.00157004 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10130 0.00013 -0.00015 -0.00055 -0.00070 2.10060 R2 2.09048 0.00096 -0.00105 0.00205 0.00099 2.09147 R3 2.83995 -0.00342 0.00163 -0.00135 -0.00014 2.83980 R4 2.91349 -0.00163 -0.00034 -0.00259 -0.00429 2.90920 R5 2.06250 -0.00093 0.00128 -0.00082 0.00046 2.06295 R6 2.51861 0.00258 -0.00175 0.00289 0.00198 2.52059 R7 2.04828 0.00164 -0.00068 0.00250 0.00183 2.05011 R8 2.84232 -0.00458 0.00112 -0.00311 -0.00062 2.84171 R9 2.09048 0.00151 -0.00128 0.00253 0.00125 2.09173 R10 2.10710 -0.00442 0.00349 -0.00553 -0.00204 2.10506 R11 2.91844 -0.00638 0.00372 -0.00451 -0.00027 2.91817 R12 2.09741 -0.00158 0.00121 -0.00180 -0.00058 2.09683 R13 2.09254 -0.00047 0.00015 -0.00082 -0.00066 2.09187 R14 2.91130 -0.00416 0.00225 -0.00684 -0.00541 2.90588 R15 2.08582 0.00183 -0.00178 0.00203 0.00025 2.08607 R16 2.08741 -0.00003 -0.00039 -0.00022 -0.00060 2.08681 A1 1.84551 -0.00021 0.00101 -0.00098 -0.00083 1.84468 A2 1.88467 -0.00007 0.00228 0.00380 0.00850 1.89317 A3 1.88204 0.00125 -0.00372 0.00493 0.00305 1.88509 A4 1.90370 0.00028 -0.00292 -0.00262 -0.00358 1.90012 A5 1.91781 -0.00007 0.00238 0.00572 0.01013 1.92794 A6 2.02165 -0.00110 0.00097 -0.01005 -0.01599 2.00566 A7 1.98108 0.00203 -0.00662 0.00109 -0.00352 1.97756 A8 2.16819 -0.00136 0.00523 0.00148 0.00246 2.17065 A9 2.13377 -0.00067 0.00143 -0.00256 0.00088 2.13465 A10 2.12585 0.00099 -0.00347 0.00034 -0.00197 2.12387 A11 2.13079 0.00018 0.00469 0.00158 0.00393 2.13472 A12 2.02651 -0.00117 -0.00117 -0.00193 -0.00194 2.02457 A13 1.89741 0.00036 -0.00246 0.00263 0.00041 1.89781 A14 1.92421 0.00004 -0.00284 0.00506 0.00320 1.92741 A15 1.95003 0.00043 0.00713 -0.00835 -0.00320 1.94684 A16 1.85264 0.00020 0.00078 -0.00045 0.00004 1.85268 A17 1.91690 0.00003 -0.00193 -0.00132 -0.00282 1.91407 A18 1.92000 -0.00106 -0.00105 0.00282 0.00247 1.92248 A19 1.90879 -0.00031 0.00261 0.00855 0.01300 1.92179 A20 1.90042 -0.00033 -0.00080 0.00464 0.00614 1.90656 A21 2.00048 0.00119 -0.00045 -0.02049 -0.02782 1.97266 A22 1.84181 0.00047 -0.00216 0.00060 -0.00266 1.83915 A23 1.90124 -0.00029 -0.00088 0.00570 0.00668 1.90792 A24 1.90446 -0.00078 0.00152 0.00263 0.00652 1.91099 A25 1.97452 -0.00025 0.00417 -0.02328 -0.02345 1.95108 A26 1.90219 0.00020 -0.00012 0.00835 0.00925 1.91144 A27 1.91303 -0.00042 -0.00225 0.00533 0.00464 1.91767 A28 1.89745 0.00082 -0.00258 0.00827 0.00665 1.90409 A29 1.91511 -0.00034 -0.00007 0.00405 0.00565 1.92075 A30 1.85779 0.00003 0.00064 -0.00138 -0.00146 1.85633 D1 1.18461 -0.00106 -0.03525 -0.09901 -0.13366 1.05094 D2 -1.97490 -0.00054 -0.04455 -0.09868 -0.14283 -2.11773 D3 -0.81305 -0.00092 -0.03616 -0.09851 -0.13532 -0.94836 D4 2.31063 -0.00039 -0.04547 -0.09818 -0.14448 2.16614 D5 -2.98693 -0.00024 -0.03768 -0.09645 -0.13403 -3.12096 D6 0.13674 0.00029 -0.04699 -0.09613 -0.14319 -0.00645 D7 0.24245 0.00000 0.04743 0.16048 0.20801 0.45045 D8 -1.76196 -0.00021 0.04902 0.15261 0.20062 -1.56134 D9 2.38293 0.00022 0.04796 0.15995 0.20679 2.58973 D10 2.24599 0.00039 0.04787 0.16499 0.21406 2.46006 D11 0.24159 0.00018 0.04945 0.15712 0.20667 0.44826 D12 -1.89670 0.00062 0.04840 0.16446 0.21285 -1.68385 D13 -1.87061 -0.00012 0.04664 0.15852 0.20537 -1.66524 D14 2.40817 -0.00033 0.04822 0.15065 0.19798 2.60615 D15 0.26987 0.00010 0.04717 0.15799 0.20416 0.47403 D16 3.12283 -0.00042 0.00212 0.00326 0.00577 3.12860 D17 -0.02749 -0.00025 0.00580 0.00182 0.00806 -0.01943 D18 -0.03820 0.00018 -0.00787 0.00366 -0.00423 -0.04242 D19 3.09467 0.00035 -0.00418 0.00222 -0.00194 3.09273 D20 1.64713 -0.00021 0.03170 0.01688 0.04829 1.69542 D21 -2.61194 0.00027 0.02957 0.02067 0.05037 -2.56157 D22 -0.47117 -0.00076 0.03118 0.02209 0.05359 -0.41759 D23 -1.50273 -0.00003 0.03514 0.01553 0.05046 -1.45227 D24 0.52139 0.00044 0.03301 0.01932 0.05253 0.57393 D25 2.66216 -0.00059 0.03462 0.02074 0.05575 2.71791 D26 0.84682 0.00122 -0.02689 0.04740 0.01940 0.86622 D27 -1.26614 0.00020 -0.02627 0.04633 0.01997 -1.24617 D28 2.99024 0.00029 -0.02570 0.04029 0.01379 3.00404 D29 -1.26016 0.00047 -0.02718 0.05044 0.02287 -1.23729 D30 2.91007 -0.00056 -0.02656 0.04938 0.02344 2.93351 D31 0.88327 -0.00046 -0.02600 0.04334 0.01726 0.90053 D32 2.98998 0.00082 -0.02637 0.05012 0.02304 3.01302 D33 0.87702 -0.00020 -0.02575 0.04905 0.02360 0.90063 D34 -1.14978 -0.00011 -0.02518 0.04301 0.01743 -1.13235 D35 -0.75548 -0.00127 -0.01253 -0.13894 -0.15046 -0.90594 D36 1.36016 -0.00061 -0.01174 -0.13776 -0.14944 1.21071 D37 -2.89775 -0.00030 -0.01248 -0.13251 -0.14424 -3.04199 D38 1.38908 -0.00106 -0.01011 -0.13783 -0.14803 1.24106 D39 -2.77847 -0.00040 -0.00932 -0.13666 -0.14701 -2.92548 D40 -0.75319 -0.00009 -0.01006 -0.13140 -0.14181 -0.89500 D41 -2.89158 -0.00109 -0.01233 -0.13263 -0.14399 -3.03557 D42 -0.77595 -0.00042 -0.01154 -0.13145 -0.14298 -0.91892 D43 1.24933 -0.00011 -0.01228 -0.12620 -0.13777 1.11156 Item Value Threshold Converged? Maximum Force 0.006384 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.338126 0.001800 NO RMS Displacement 0.087457 0.001200 NO Predicted change in Energy=-1.072067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989169 1.757708 -0.328521 2 1 0 -0.249473 1.849162 0.496172 3 1 0 -0.395639 1.741086 -1.262522 4 6 0 -1.858229 2.983684 -0.326719 5 1 0 -1.299617 3.909302 -0.478121 6 6 0 -3.184773 2.966109 -0.188523 7 1 0 -3.769192 3.880084 -0.181644 8 6 0 -3.960701 1.686402 -0.041554 9 1 0 -4.148048 1.505747 1.034309 10 1 0 -4.962693 1.782167 -0.518760 11 6 0 -1.743178 0.427952 -0.146255 12 1 0 -1.733363 0.127090 0.921724 13 1 0 -1.201530 -0.374918 -0.682357 14 6 0 -3.196705 0.487515 -0.644570 15 1 0 -3.198078 0.565449 -1.745713 16 1 0 -3.720101 -0.453258 -0.398678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111590 0.000000 3 H 1.106758 1.768064 0.000000 4 C 1.502759 2.133632 2.135169 0.000000 5 H 2.179016 2.509228 2.476614 1.091667 0.000000 6 C 2.510081 3.214399 3.230081 1.333839 2.127744 7 H 3.500654 4.119769 4.138172 2.115741 2.487479 8 C 2.986208 3.753513 3.768743 2.486896 3.494745 9 H 3.449537 3.950495 4.405836 3.046304 4.022198 10 H 3.978151 4.821724 4.627403 3.334400 4.236093 11 C 1.539481 2.159561 2.187746 2.564677 3.525149 12 H 2.185373 2.312695 3.027445 3.119989 4.056209 13 H 2.172187 2.691074 2.337419 3.440631 4.290207 14 C 2.566416 3.441155 3.130379 2.850159 3.916027 15 H 2.882567 3.920234 3.077216 3.107507 4.048739 16 H 3.514440 4.259948 4.075957 3.909516 4.989688 6 7 8 9 10 6 C 0.000000 7 H 1.084870 0.000000 8 C 1.503766 2.206477 0.000000 9 H 2.134449 2.694355 1.106895 0.000000 10 H 2.161429 2.437077 1.113950 1.775409 0.000000 11 C 2.919285 4.002899 2.551876 2.887694 3.512540 12 H 3.376280 4.409873 2.884510 2.782818 3.904209 13 H 3.916578 4.994862 3.503241 3.894331 4.338909 14 C 2.520227 3.471536 1.544231 2.181853 2.193324 15 H 2.861500 3.709351 2.177680 3.084660 2.469755 16 H 3.467393 4.339051 2.182561 2.464608 2.560387 11 12 13 14 15 11 C 0.000000 12 H 1.109592 0.000000 13 H 1.106973 1.762934 0.000000 14 C 1.537728 2.173604 2.173923 0.000000 15 H 2.166542 3.074536 2.449739 1.103899 0.000000 16 H 2.179100 2.455075 2.535707 1.104292 1.767705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.471503 0.285626 -0.008976 2 1 0 2.164356 0.504898 0.832158 3 1 0 2.094669 0.306702 -0.923379 4 6 0 0.454664 1.389271 -0.088289 5 1 0 0.896517 2.371768 -0.264930 6 6 0 -0.862991 1.207703 0.011430 7 1 0 -1.558325 2.038834 -0.040301 8 6 0 -1.475283 -0.153673 0.193278 9 1 0 -1.675766 -0.312391 1.270233 10 1 0 -2.464023 -0.206707 -0.317079 11 6 0 0.886045 -1.121086 0.211029 12 1 0 0.896511 -1.374000 1.291362 13 1 0 1.543422 -1.869380 -0.271981 14 6 0 -0.544994 -1.268672 -0.332067 15 1 0 -0.517702 -1.236945 -1.435172 16 1 0 -0.953323 -2.257790 -0.059349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6672756 4.5170894 2.5146021 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1240902430 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 0.001563 0.002373 0.019261 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.482374389773E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9998 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 -0.001700462 -0.000244958 0.003600820 2 1 0.000783690 0.000837320 -0.000710832 3 1 -0.000640234 -0.000771481 -0.001322049 4 6 0.005736536 -0.001393519 -0.002067614 5 1 -0.001741337 0.000164763 0.001767688 6 6 -0.002254712 -0.003798261 -0.000920327 7 1 -0.001517872 0.000499619 0.000144087 8 6 0.001679925 -0.000670667 -0.002538274 9 1 -0.000587114 -0.000345017 0.001172702 10 1 0.003862793 -0.000727136 0.001122669 11 6 -0.002434462 -0.000386420 0.000071977 12 1 -0.000316108 0.002148895 -0.001092646 13 1 -0.000397731 0.000046498 0.000065677 14 6 0.000082284 0.003862248 0.001910640 15 1 -0.000568908 0.000793409 -0.001430545 16 1 0.000013713 -0.000015295 0.000226025 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736536 RMS 0.001772348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005696238 RMS 0.001140988 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -1.32D-03 DEPred=-1.07D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.43D-01 DXNew= 3.3941D+00 2.5297D+00 Trust test= 1.23D+00 RLast= 8.43D-01 DXMaxT set to 2.53D+00 ITU= 1 0 1 0 0 1 0 -1 1 0 0 1 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00353 0.00895 0.01529 0.02181 Eigenvalues --- 0.03092 0.03393 0.04330 0.04371 0.04906 Eigenvalues --- 0.05627 0.05696 0.06306 0.07578 0.08381 Eigenvalues --- 0.08747 0.09654 0.09974 0.10746 0.11530 Eigenvalues --- 0.12390 0.12591 0.16091 0.16543 0.17435 Eigenvalues --- 0.20128 0.27116 0.29860 0.30253 0.31733 Eigenvalues --- 0.32669 0.32861 0.32958 0.33112 0.33490 Eigenvalues --- 0.33743 0.35397 0.36666 0.38496 0.41672 Eigenvalues --- 0.55566 0.63684 RFO step: Lambda=-1.19074613D-03 EMin= 1.14051236D-04 Quartic linear search produced a step of 0.76964. Iteration 1 RMS(Cart)= 0.06289156 RMS(Int)= 0.00281928 Iteration 2 RMS(Cart)= 0.00281399 RMS(Int)= 0.00134853 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00134853 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10060 0.00006 -0.00054 -0.00030 -0.00083 2.09977 R2 2.09147 0.00078 0.00076 0.01035 0.01112 2.10259 R3 2.83980 -0.00219 -0.00011 -0.01458 -0.01481 2.82499 R4 2.90920 -0.00117 -0.00330 0.00150 -0.00301 2.90618 R5 2.06295 -0.00100 0.00035 -0.00708 -0.00673 2.05622 R6 2.52059 0.00197 0.00153 0.00871 0.01128 2.53187 R7 2.05011 0.00124 0.00141 0.01103 0.01244 2.06254 R8 2.84171 -0.00362 -0.00047 -0.02090 -0.02011 2.82159 R9 2.09173 0.00130 0.00096 0.01425 0.01521 2.10694 R10 2.10506 -0.00402 -0.00157 -0.02858 -0.03014 2.07492 R11 2.91817 -0.00570 -0.00020 -0.03361 -0.03348 2.88469 R12 2.09683 -0.00164 -0.00045 -0.01123 -0.01168 2.08514 R13 2.09187 -0.00026 -0.00051 -0.00288 -0.00339 2.08848 R14 2.90588 -0.00263 -0.00417 -0.01597 -0.02128 2.88460 R15 2.08607 0.00148 0.00019 0.01381 0.01400 2.10007 R16 2.08681 0.00006 -0.00047 0.00278 0.00232 2.08913 A1 1.84468 -0.00005 -0.00064 -0.00255 -0.00368 1.84100 A2 1.89317 -0.00006 0.00654 0.00441 0.01302 1.90619 A3 1.88509 0.00117 0.00235 0.03363 0.03775 1.92284 A4 1.90012 0.00045 -0.00276 -0.00386 -0.00575 1.89437 A5 1.92794 -0.00062 0.00780 -0.02661 -0.01778 1.91016 A6 2.00566 -0.00082 -0.01230 -0.00400 -0.02202 1.98364 A7 1.97756 0.00243 -0.00271 0.04291 0.04132 2.01888 A8 2.17065 -0.00141 0.00189 -0.01159 -0.01287 2.15778 A9 2.13465 -0.00101 0.00068 -0.03007 -0.02826 2.10639 A10 2.12387 0.00083 -0.00152 0.01263 0.01168 2.13556 A11 2.13472 0.00043 0.00302 0.00628 0.00767 2.14239 A12 2.02457 -0.00126 -0.00149 -0.01874 -0.01965 2.00493 A13 1.89781 0.00005 0.00031 0.01034 0.01039 1.90820 A14 1.92741 -0.00004 0.00246 -0.00072 0.00270 1.93011 A15 1.94684 0.00060 -0.00246 -0.00403 -0.00774 1.93910 A16 1.85268 0.00018 0.00003 -0.00692 -0.00703 1.84565 A17 1.91407 0.00016 -0.00217 0.01061 0.00893 1.92300 A18 1.92248 -0.00096 0.00190 -0.00898 -0.00688 1.91560 A19 1.92179 -0.00076 0.01001 -0.02235 -0.01050 1.91129 A20 1.90656 -0.00031 0.00472 -0.00105 0.00568 1.91224 A21 1.97266 0.00107 -0.02141 0.01554 -0.01250 1.96016 A22 1.83915 0.00063 -0.00204 0.02512 0.02204 1.86119 A23 1.90792 -0.00020 0.00514 -0.00378 0.00298 1.91090 A24 1.91099 -0.00046 0.00502 -0.01287 -0.00557 1.90542 A25 1.95108 -0.00029 -0.01805 -0.00568 -0.02742 1.92366 A26 1.91144 0.00000 0.00712 -0.00083 0.00746 1.91890 A27 1.91767 -0.00038 0.00357 -0.00079 0.00370 1.92137 A28 1.90409 0.00061 0.00512 0.01683 0.02252 1.92662 A29 1.92075 -0.00001 0.00435 -0.01110 -0.00520 1.91555 A30 1.85633 0.00010 -0.00112 0.00215 0.00039 1.85672 D1 1.05094 -0.00100 -0.10287 -0.07342 -0.17617 0.87477 D2 -2.11773 -0.00058 -0.10993 -0.02253 -0.13165 -2.24939 D3 -0.94836 -0.00114 -0.10414 -0.07072 -0.17565 -1.12402 D4 2.16614 -0.00073 -0.11120 -0.01983 -0.13113 2.03501 D5 -3.12096 -0.00009 -0.10315 -0.02946 -0.13269 3.02954 D6 -0.00645 0.00033 -0.11021 0.02143 -0.08817 -0.09462 D7 0.45045 0.00013 0.16009 -0.00139 0.15889 0.60934 D8 -1.56134 -0.00002 0.15440 -0.01852 0.13504 -1.42630 D9 2.58973 0.00007 0.15916 -0.01183 0.14653 2.73626 D10 2.46006 0.00040 0.16475 0.00033 0.16595 2.62601 D11 0.44826 0.00025 0.15906 -0.01679 0.14210 0.59037 D12 -1.68385 0.00033 0.16382 -0.01010 0.15360 -1.53025 D13 -1.66524 -0.00011 0.15806 -0.02931 0.12892 -1.53632 D14 2.60615 -0.00026 0.15237 -0.04644 0.10507 2.71122 D15 0.47403 -0.00018 0.15713 -0.03975 0.11657 0.59060 D16 3.12860 -0.00027 0.00444 -0.00390 0.00086 3.12946 D17 -0.01943 -0.00006 0.00620 0.02812 0.03533 0.01590 D18 -0.04242 0.00023 -0.00325 0.05251 0.04856 0.00613 D19 3.09273 0.00044 -0.00149 0.08453 0.08303 -3.10742 D20 1.69542 -0.00007 0.03717 -0.03600 0.00072 1.69614 D21 -2.56157 0.00015 0.03877 -0.03873 -0.00017 -2.56174 D22 -0.41759 -0.00069 0.04124 -0.05357 -0.01242 -0.43001 D23 -1.45227 0.00013 0.03884 -0.00558 0.03292 -1.41935 D24 0.57393 0.00035 0.04043 -0.00832 0.03203 0.60596 D25 2.71791 -0.00048 0.04291 -0.02315 0.01978 2.73768 D26 0.86622 0.00062 0.01493 0.02593 0.03930 0.90552 D27 -1.24617 0.00005 0.01537 0.00900 0.02399 -1.22218 D28 3.00404 0.00014 0.01062 0.00734 0.01697 3.02101 D29 -1.23729 0.00006 0.01760 0.00846 0.02531 -1.21198 D30 2.93351 -0.00051 0.01804 -0.00847 0.01000 2.94350 D31 0.90053 -0.00041 0.01329 -0.01013 0.00298 0.90351 D32 3.01302 0.00031 0.01773 0.01584 0.03264 3.04566 D33 0.90063 -0.00026 0.01817 -0.00109 0.01733 0.91795 D34 -1.13235 -0.00017 0.01341 -0.00275 0.01031 -1.12204 D35 -0.90594 -0.00065 -0.11580 0.01439 -0.10058 -1.00652 D36 1.21071 -0.00042 -0.11502 0.02109 -0.09410 1.11661 D37 -3.04199 0.00004 -0.11101 0.02712 -0.08347 -3.12547 D38 1.24106 -0.00103 -0.11393 -0.00642 -0.12042 1.12063 D39 -2.92548 -0.00081 -0.11315 0.00027 -0.11394 -3.03942 D40 -0.89500 -0.00034 -0.10914 0.00631 -0.10332 -0.99832 D41 -3.03557 -0.00065 -0.11082 0.01443 -0.09546 -3.13103 D42 -0.91892 -0.00042 -0.11004 0.02112 -0.08898 -1.00790 D43 1.11156 0.00004 -0.10603 0.02715 -0.07835 1.03320 Item Value Threshold Converged? Maximum Force 0.005696 0.000450 NO RMS Force 0.001141 0.000300 NO Maximum Displacement 0.215044 0.001800 NO RMS Displacement 0.063109 0.001200 NO Predicted change in Energy=-1.393031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.986451 1.748420 -0.354619 2 1 0 -0.164190 1.851134 0.385641 3 1 0 -0.487411 1.698600 -1.347819 4 6 0 -1.841641 2.973873 -0.313308 5 1 0 -1.310714 3.921572 -0.376208 6 6 0 -3.175161 2.944245 -0.187064 7 1 0 -3.778573 3.852891 -0.148072 8 6 0 -3.945864 1.672340 -0.054064 9 1 0 -4.151187 1.476213 1.024120 10 1 0 -4.929679 1.765186 -0.532694 11 6 0 -1.763772 0.444884 -0.106302 12 1 0 -1.803567 0.240290 0.977244 13 1 0 -1.224107 -0.401578 -0.568561 14 6 0 -3.182667 0.500673 -0.666413 15 1 0 -3.158414 0.600873 -1.772929 16 1 0 -3.707090 -0.448333 -0.450685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111148 0.000000 3 H 1.112641 1.769922 0.000000 4 C 1.494922 2.136099 2.128492 0.000000 5 H 2.197317 2.486292 2.561925 1.088105 0.000000 6 C 2.499705 3.254049 3.181664 1.339810 2.113553 7 H 3.502485 4.166011 4.112434 2.133467 2.479333 8 C 2.975608 3.811347 3.692613 2.487760 3.479488 9 H 3.462740 4.055165 4.370218 3.060343 4.001123 10 H 3.947282 4.853928 4.516925 3.323406 4.215613 11 C 1.537886 2.185911 2.177675 2.538641 3.516457 12 H 2.171633 2.373261 3.043822 3.023152 3.953046 13 H 2.173647 2.666202 2.358116 3.440955 4.328293 14 C 2.545083 3.470125 3.027168 2.835446 3.910368 15 H 2.836528 3.897173 2.918901 3.081479 4.048687 16 H 3.498117 4.305709 3.972468 3.900034 4.984399 6 7 8 9 10 6 C 0.000000 7 H 1.091450 0.000000 8 C 1.493122 2.188978 0.000000 9 H 2.138857 2.676093 1.114946 0.000000 10 H 2.141955 2.414848 1.097998 1.764433 0.000000 11 C 2.871471 3.959252 2.504177 2.835708 3.456584 12 H 3.247808 4.268240 2.775572 2.653492 3.791807 13 H 3.891874 4.980222 3.460318 3.824987 4.292716 14 C 2.490156 3.444002 1.526514 2.178901 2.160770 15 H 2.829600 3.687869 2.173158 3.094398 2.455847 16 H 3.444129 4.312448 2.170616 2.464984 2.530043 11 12 13 14 15 11 C 0.000000 12 H 1.103411 0.000000 13 H 1.105178 1.771237 0.000000 14 C 1.526466 2.161325 2.158608 0.000000 15 H 2.178763 3.086922 2.489369 1.111308 0.000000 16 H 2.166315 2.477213 2.486219 1.105518 1.774883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.496754 0.057476 -0.036653 2 1 0 2.300678 0.180980 0.720383 3 1 0 2.021303 -0.051688 -1.011795 4 6 0 0.666584 1.299947 -0.079971 5 1 0 1.218727 2.232755 -0.174743 6 6 0 -0.670188 1.302745 0.010150 7 1 0 -1.255292 2.223827 -0.012762 8 6 0 -1.470644 0.054392 0.184216 9 1 0 -1.709089 -0.083529 1.264598 10 1 0 -2.439006 0.142407 -0.325811 11 6 0 0.685906 -1.216566 0.253922 12 1 0 0.612570 -1.365910 1.344716 13 1 0 1.220040 -2.095471 -0.150610 14 6 0 -0.715855 -1.161124 -0.347819 15 1 0 -0.659616 -1.116868 -1.456821 16 1 0 -1.265656 -2.087722 -0.100219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7381858 4.5617339 2.5602045 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6445355492 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997222 0.002004 0.000713 0.074455 Ang= 8.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.527727526261E-02 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9998 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 0.003045974 -0.000464873 -0.002815752 2 1 -0.000966256 -0.001241037 -0.000379857 3 1 -0.000378232 0.000029103 0.000489562 4 6 -0.006598274 0.003828214 0.003111496 5 1 0.001459500 -0.000303999 -0.001190892 6 6 0.003293124 0.005568334 0.001748239 7 1 0.002098168 -0.000681972 -0.000577489 8 6 -0.003257722 -0.000204430 0.002882404 9 1 0.000642964 0.000758584 -0.001504361 10 1 -0.005063030 0.000799405 -0.001863269 11 6 0.005815958 -0.001162383 -0.000661907 12 1 0.000292832 -0.000405093 0.001908185 13 1 0.001506028 -0.000769994 0.000891487 14 6 -0.001727010 -0.005102292 -0.003189086 15 1 0.000361421 0.000014253 0.002008944 16 1 -0.000525445 -0.000661821 -0.000857702 ------------------------------------------------------------------- Cartesian Forces: Max 0.006598274 RMS 0.002423715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007460259 RMS 0.001655533 Search for a local minimum. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -4.54D-04 DEPred=-1.39D-03 R= 3.26D-01 Trust test= 3.26D-01 RLast= 6.46D-01 DXMaxT set to 2.53D+00 ITU= 0 1 0 1 0 0 1 0 -1 1 0 0 1 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.00373 0.00978 0.01643 0.02265 Eigenvalues --- 0.03283 0.03434 0.04428 0.04868 0.05038 Eigenvalues --- 0.05640 0.05708 0.06370 0.07622 0.08263 Eigenvalues --- 0.08572 0.09563 0.09851 0.10602 0.12146 Eigenvalues --- 0.12430 0.12924 0.16088 0.16627 0.18057 Eigenvalues --- 0.19620 0.29095 0.30081 0.31021 0.32071 Eigenvalues --- 0.32667 0.32882 0.32972 0.33144 0.33482 Eigenvalues --- 0.33769 0.35675 0.36643 0.40057 0.43347 Eigenvalues --- 0.56896 0.63757 RFO step: Lambda=-1.11551222D-03 EMin= 1.58617729D-04 Quartic linear search produced a step of -0.35787. Iteration 1 RMS(Cart)= 0.07635224 RMS(Int)= 0.00309167 Iteration 2 RMS(Cart)= 0.00395499 RMS(Int)= 0.00089566 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00089565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09977 -0.00108 0.00030 -0.00336 -0.00306 2.09671 R2 2.10259 -0.00061 -0.00398 -0.00165 -0.00563 2.09696 R3 2.82499 0.00448 0.00530 0.00601 0.01102 2.83601 R4 2.90618 0.00093 0.00108 -0.00712 -0.00678 2.89941 R5 2.05622 0.00052 0.00241 0.00136 0.00377 2.05999 R6 2.53187 -0.00219 -0.00404 -0.00096 -0.00455 2.52732 R7 2.06254 -0.00175 -0.00445 -0.00198 -0.00643 2.05611 R8 2.82159 0.00585 0.00720 0.01066 0.01866 2.84025 R9 2.10694 -0.00171 -0.00544 -0.00353 -0.00897 2.09797 R10 2.07492 0.00542 0.01079 0.00961 0.02040 2.09532 R11 2.88469 0.00746 0.01198 0.01232 0.02464 2.90933 R12 2.08514 0.00194 0.00418 0.00357 0.00776 2.09290 R13 2.08848 0.00095 0.00121 0.00123 0.00244 2.09093 R14 2.88460 0.00643 0.00762 0.00600 0.01313 2.89773 R15 2.10007 -0.00199 -0.00501 -0.00545 -0.01046 2.08961 R16 2.08913 0.00065 -0.00083 -0.00072 -0.00155 2.08758 A1 1.84100 0.00041 0.00132 0.00325 0.00403 1.84503 A2 1.90619 -0.00005 -0.00466 0.01173 0.00822 1.91441 A3 1.92284 -0.00164 -0.01351 -0.00517 -0.01784 1.90500 A4 1.89437 -0.00022 0.00206 0.00106 0.00451 1.89887 A5 1.91016 -0.00012 0.00636 0.01449 0.02245 1.93260 A6 1.98364 0.00157 0.00788 -0.02328 -0.01952 1.96412 A7 2.01888 -0.00222 -0.01479 -0.01214 -0.02583 1.99305 A8 2.15778 0.00138 0.00461 -0.00047 0.00126 2.15904 A9 2.10639 0.00085 0.01011 0.01310 0.02427 2.13066 A10 2.13556 -0.00135 -0.00418 -0.00838 -0.01182 2.12373 A11 2.14239 -0.00019 -0.00275 0.00471 0.00041 2.14280 A12 2.00493 0.00156 0.00703 0.00395 0.01172 2.01665 A13 1.90820 -0.00036 -0.00372 -0.00802 -0.01127 1.89693 A14 1.93011 0.00026 -0.00097 0.00297 0.00253 1.93263 A15 1.93910 -0.00074 0.00277 0.00671 0.00772 1.94682 A16 1.84565 -0.00019 0.00252 0.00072 0.00303 1.84869 A17 1.92300 -0.00002 -0.00320 -0.00771 -0.01029 1.91272 A18 1.91560 0.00107 0.00246 0.00487 0.00764 1.92324 A19 1.91129 0.00007 0.00376 0.01273 0.01700 1.92829 A20 1.91224 0.00040 -0.00203 0.00873 0.00821 1.92045 A21 1.96016 -0.00179 0.00447 -0.03950 -0.03791 1.92225 A22 1.86119 -0.00069 -0.00789 -0.00718 -0.01569 1.84551 A23 1.91090 0.00088 -0.00107 0.00935 0.00915 1.92005 A24 1.90542 0.00120 0.00199 0.01756 0.02066 1.92607 A25 1.92366 0.00052 0.00981 -0.01670 -0.00890 1.91476 A26 1.91890 -0.00047 -0.00267 0.00457 0.00189 1.92079 A27 1.92137 0.00033 -0.00132 0.00536 0.00518 1.92655 A28 1.92662 -0.00075 -0.00806 -0.00241 -0.00996 1.91665 A29 1.91555 0.00044 0.00186 0.01315 0.01573 1.93128 A30 1.85672 -0.00009 -0.00014 -0.00325 -0.00366 1.85306 D1 0.87477 0.00080 0.06305 -0.12505 -0.06192 0.81285 D2 -2.24939 -0.00002 0.04712 -0.15774 -0.11017 -2.35956 D3 -1.12402 0.00047 0.06286 -0.13565 -0.07358 -1.19759 D4 2.03501 -0.00036 0.04693 -0.16834 -0.12183 1.91318 D5 3.02954 -0.00026 0.04749 -0.13938 -0.09239 2.93714 D6 -0.09462 -0.00109 0.03155 -0.17207 -0.14065 -0.23527 D7 0.60934 0.00026 -0.05686 0.21561 0.15889 0.76823 D8 -1.42630 0.00082 -0.04833 0.21194 0.16320 -1.26311 D9 2.73626 0.00022 -0.05244 0.20991 0.15670 2.89297 D10 2.62601 -0.00025 -0.05939 0.22494 0.16632 2.79233 D11 0.59037 0.00031 -0.05085 0.22126 0.17062 0.76099 D12 -1.53025 -0.00029 -0.05497 0.21924 0.16413 -1.36613 D13 -1.53632 0.00045 -0.04614 0.22098 0.17493 -1.36139 D14 2.71122 0.00100 -0.03760 0.21731 0.17923 2.89045 D15 0.59060 0.00041 -0.04172 0.21529 0.17273 0.76334 D16 3.12946 0.00073 -0.00031 0.02377 0.02330 -3.13043 D17 0.01590 0.00000 -0.01264 0.01076 -0.00214 0.01376 D18 0.00613 -0.00010 -0.01738 -0.01024 -0.02815 -0.02201 D19 -3.10742 -0.00083 -0.02972 -0.02325 -0.05359 3.12217 D20 1.69614 0.00048 -0.00026 0.08427 0.08386 1.78000 D21 -2.56174 0.00019 0.00006 0.08211 0.08234 -2.47940 D22 -0.43001 0.00124 0.00445 0.09496 0.09929 -0.33072 D23 -1.41935 -0.00016 -0.01178 0.07234 0.06020 -1.35915 D24 0.60596 -0.00045 -0.01146 0.07019 0.05868 0.66464 D25 2.73768 0.00059 -0.00708 0.08303 0.07563 2.81332 D26 0.90552 -0.00127 -0.01407 -0.03639 -0.05074 0.85479 D27 -1.22218 -0.00037 -0.00858 -0.02542 -0.03378 -1.25596 D28 3.02101 -0.00017 -0.00607 -0.02734 -0.03352 2.98749 D29 -1.21198 -0.00031 -0.00906 -0.02552 -0.03472 -1.24670 D30 2.94350 0.00059 -0.00358 -0.01455 -0.01776 2.92574 D31 0.90351 0.00079 -0.00107 -0.01648 -0.01750 0.88600 D32 3.04566 -0.00070 -0.01168 -0.02477 -0.03685 3.00881 D33 0.91795 0.00021 -0.00620 -0.01380 -0.01989 0.89806 D34 -1.12204 0.00040 -0.00369 -0.01573 -0.01963 -1.14168 D35 -1.00652 0.00100 0.03599 -0.12011 -0.08305 -1.08957 D36 1.11661 0.00026 0.03368 -0.12705 -0.09294 1.02367 D37 -3.12547 -0.00003 0.02987 -0.12457 -0.09398 3.06374 D38 1.12063 0.00050 0.04310 -0.12388 -0.08058 1.04005 D39 -3.03942 -0.00024 0.04078 -0.13081 -0.09047 -3.12989 D40 -0.99832 -0.00053 0.03697 -0.12833 -0.09151 -1.08983 D41 -3.13103 0.00085 0.03416 -0.11726 -0.08232 3.06984 D42 -1.00790 0.00011 0.03184 -0.12420 -0.09220 -1.10010 D43 1.03320 -0.00018 0.02804 -0.12171 -0.09324 0.93996 Item Value Threshold Converged? Maximum Force 0.007460 0.000450 NO RMS Force 0.001656 0.000300 NO Maximum Displacement 0.285058 0.001800 NO RMS Displacement 0.076830 0.001200 NO Predicted change in Energy=-1.133513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997005 1.741699 -0.414632 2 1 0 -0.101283 1.825270 0.234795 3 1 0 -0.611214 1.693650 -1.453964 4 6 0 -1.843409 2.972458 -0.269406 5 1 0 -1.284644 3.907199 -0.317945 6 6 0 -3.173157 2.946334 -0.128931 7 1 0 -3.756054 3.860394 -0.036348 8 6 0 -3.961640 1.667535 -0.084660 9 1 0 -4.224104 1.447880 0.971466 10 1 0 -4.925755 1.782131 -0.620170 11 6 0 -1.759032 0.458561 -0.058334 12 1 0 -1.829484 0.342198 1.040794 13 1 0 -1.200841 -0.426233 -0.418668 14 6 0 -3.163193 0.490362 -0.673700 15 1 0 -3.088858 0.594492 -1.772045 16 1 0 -3.690815 -0.462647 -0.489985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109530 0.000000 3 H 1.109664 1.768971 0.000000 4 C 1.500753 2.145987 2.134674 0.000000 5 H 2.186659 2.457701 2.577566 1.090099 0.000000 6 C 2.503679 3.290211 3.144595 1.337402 2.127315 7 H 3.499188 4.191968 4.073626 2.121546 2.487841 8 C 2.983864 3.876762 3.619534 2.494766 3.498117 9 H 3.524453 4.205087 4.358450 3.087363 4.043669 10 H 3.934330 4.899832 4.395259 3.322766 4.226694 11 C 1.534299 2.168397 2.188770 2.524153 3.490780 12 H 2.184008 2.415743 3.087787 2.938552 3.853863 13 H 2.177497 2.589460 2.431749 3.462120 4.335413 14 C 2.515021 3.461594 2.927339 2.840085 3.915391 15 H 2.744905 3.803659 2.729111 3.076328 4.042725 16 H 3.481585 4.317940 3.881085 3.906599 4.991474 6 7 8 9 10 6 C 0.000000 7 H 1.088048 0.000000 8 C 1.502994 2.203005 0.000000 9 H 2.135586 2.656123 1.110197 0.000000 10 H 2.160621 2.455245 1.108793 1.771255 0.000000 11 C 2.862472 3.944749 2.512726 2.848828 3.477877 12 H 3.155192 4.153266 2.751228 2.638474 3.797250 13 H 3.917675 5.005043 3.481011 3.819017 4.335027 14 C 2.515684 3.480635 1.539552 2.179207 2.185899 15 H 2.870207 3.758180 2.181843 3.089322 2.472143 16 H 3.466912 4.347267 2.185248 2.463808 2.565356 11 12 13 14 15 11 C 0.000000 12 H 1.107514 0.000000 13 H 1.106471 1.765136 0.000000 14 C 1.533413 2.177205 2.180829 0.000000 15 H 2.173412 3.092207 2.537345 1.105772 0.000000 16 H 2.183285 2.540790 2.491262 1.104700 1.767363 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.485011 0.112661 -0.095819 2 1 0 2.355668 0.258349 0.576333 3 1 0 1.907411 0.010220 -1.116817 4 6 0 0.606319 1.328620 -0.055774 5 1 0 1.145014 2.272186 -0.144136 6 6 0 -0.726544 1.278173 0.042087 7 1 0 -1.332932 2.181436 0.058100 8 6 0 -1.486786 -0.014660 0.140101 9 1 0 -1.780453 -0.175230 1.198644 10 1 0 -2.434216 0.042705 -0.433055 11 6 0 0.740539 -1.164604 0.314586 12 1 0 0.634887 -1.214687 1.415911 13 1 0 1.330811 -2.055788 0.028848 14 6 0 -0.641923 -1.205709 -0.347579 15 1 0 -0.532140 -1.167687 -1.447230 16 1 0 -1.153749 -2.158393 -0.122210 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7246430 4.5504024 2.5634658 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5568945578 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.003942 0.002141 -0.022883 Ang= 2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.589393033047E-02 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 0.9997 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 0.002027951 0.001111026 0.003256497 2 1 0.000267624 0.000447946 -0.000388780 3 1 -0.000771748 -0.000770283 -0.000096564 4 6 0.000584681 0.001430689 -0.001323099 5 1 -0.001168483 -0.000008493 0.000987102 6 6 0.000059899 -0.000732843 -0.000999570 7 1 -0.000259216 -0.000503475 0.000280727 8 6 0.000143886 0.000121659 -0.000835492 9 1 -0.000445269 0.000160622 0.000048600 10 1 0.001485674 0.000225395 0.000091143 11 6 0.000969091 -0.003452073 -0.002535801 12 1 0.000011932 0.001152672 -0.000572445 13 1 -0.000278106 0.000345155 -0.000041188 14 6 -0.002287857 -0.000286955 0.002087833 15 1 -0.000338189 0.000426819 -0.000315207 16 1 -0.000001872 0.000332139 0.000356244 ------------------------------------------------------------------- Cartesian Forces: Max 0.003452073 RMS 0.001124239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671400 RMS 0.000561207 Search for a local minimum. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 27 DE= -6.17D-04 DEPred=-1.13D-03 R= 5.44D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-01 DXNew= 4.2545D+00 2.0045D+00 Trust test= 5.44D-01 RLast= 6.68D-01 DXMaxT set to 2.53D+00 ITU= 1 0 1 0 1 0 0 1 0 -1 1 0 0 1 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00353 0.01008 0.01676 0.02257 Eigenvalues --- 0.03434 0.03472 0.04309 0.04740 0.05052 Eigenvalues --- 0.05639 0.05712 0.06313 0.07575 0.08046 Eigenvalues --- 0.08411 0.09543 0.09746 0.10349 0.12054 Eigenvalues --- 0.12272 0.12869 0.16065 0.16673 0.17502 Eigenvalues --- 0.19306 0.27618 0.29892 0.30038 0.31623 Eigenvalues --- 0.32711 0.32861 0.33013 0.33129 0.33458 Eigenvalues --- 0.33807 0.35303 0.36516 0.38817 0.42165 Eigenvalues --- 0.55135 0.63542 RFO step: Lambda=-3.58997280D-04 EMin= 6.03294592D-04 Quartic linear search produced a step of -0.22429. Iteration 1 RMS(Cart)= 0.04007737 RMS(Int)= 0.00081372 Iteration 2 RMS(Cart)= 0.00109601 RMS(Int)= 0.00017550 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00017550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09671 0.00002 0.00069 -0.00163 -0.00095 2.09576 R2 2.09696 -0.00014 0.00126 -0.00230 -0.00104 2.09592 R3 2.83601 0.00126 -0.00247 0.00443 0.00212 2.83813 R4 2.89941 0.00167 0.00152 0.00513 0.00657 2.90598 R5 2.05999 -0.00065 -0.00084 -0.00019 -0.00104 2.05895 R6 2.52732 -0.00001 0.00102 -0.00515 -0.00390 2.52343 R7 2.05611 -0.00026 0.00144 -0.00240 -0.00095 2.05516 R8 2.84025 -0.00094 -0.00418 0.00238 -0.00172 2.83853 R9 2.09797 0.00012 0.00201 -0.00350 -0.00148 2.09648 R10 2.09532 -0.00131 -0.00458 0.00761 0.00303 2.09835 R11 2.90933 -0.00126 -0.00553 0.00779 0.00213 2.91146 R12 2.09290 -0.00069 -0.00174 0.00309 0.00135 2.09425 R13 2.09093 -0.00040 -0.00055 -0.00021 -0.00076 2.09017 R14 2.89773 0.00096 -0.00294 0.01122 0.00805 2.90578 R15 2.08961 0.00033 0.00235 -0.00321 -0.00086 2.08874 R16 2.08758 -0.00023 0.00035 -0.00056 -0.00021 2.08737 A1 1.84503 0.00008 -0.00090 0.00279 0.00184 1.84688 A2 1.91441 0.00024 -0.00184 0.00057 -0.00118 1.91324 A3 1.90500 0.00069 0.00400 -0.00395 0.00012 1.90513 A4 1.89887 0.00011 -0.00101 -0.00573 -0.00674 1.89213 A5 1.93260 -0.00076 -0.00503 -0.00598 -0.01107 1.92153 A6 1.96412 -0.00034 0.00438 0.01177 0.01608 1.98021 A7 1.99305 0.00143 0.00579 -0.00731 -0.00152 1.99153 A8 2.15904 -0.00059 -0.00028 0.00387 0.00381 2.16285 A9 2.13066 -0.00084 -0.00544 0.00330 -0.00214 2.12852 A10 2.12373 0.00006 0.00265 -0.00532 -0.00270 2.12104 A11 2.14280 0.00092 -0.00009 0.00544 0.00542 2.14822 A12 2.01665 -0.00099 -0.00263 -0.00013 -0.00280 2.01385 A13 1.89693 -0.00034 0.00253 -0.00472 -0.00231 1.89462 A14 1.93263 -0.00025 -0.00057 -0.00515 -0.00553 1.92711 A15 1.94682 0.00050 -0.00173 0.01073 0.00889 1.95570 A16 1.84869 0.00012 -0.00068 0.00214 0.00143 1.85012 A17 1.91272 0.00025 0.00231 -0.00108 0.00122 1.91394 A18 1.92324 -0.00029 -0.00171 -0.00243 -0.00406 1.91918 A19 1.92829 -0.00098 -0.00381 -0.01116 -0.01460 1.91369 A20 1.92045 0.00028 -0.00184 0.00058 -0.00123 1.91922 A21 1.92225 0.00046 0.00850 0.01798 0.02564 1.94789 A22 1.84551 0.00038 0.00352 -0.00145 0.00191 1.84742 A23 1.92005 -0.00032 -0.00205 -0.00880 -0.01058 1.90947 A24 1.92607 0.00016 -0.00463 0.00185 -0.00261 1.92347 A25 1.91476 0.00011 0.00200 0.02428 0.02560 1.94036 A26 1.92079 -0.00056 -0.00042 -0.01196 -0.01206 1.90874 A27 1.92655 0.00003 -0.00116 -0.00303 -0.00410 1.92245 A28 1.91665 -0.00002 0.00223 -0.00986 -0.00747 1.90918 A29 1.93128 0.00025 -0.00353 -0.00197 -0.00522 1.92606 A30 1.85306 0.00018 0.00082 0.00132 0.00195 1.85501 D1 0.81285 -0.00052 0.01389 0.01122 0.02521 0.83806 D2 -2.35956 -0.00037 0.02471 0.00631 0.03096 -2.32860 D3 -1.19759 -0.00081 0.01650 0.01076 0.02737 -1.17022 D4 1.91318 -0.00066 0.02733 0.00585 0.03312 1.94630 D5 2.93714 0.00030 0.02072 0.01454 0.03555 2.97270 D6 -0.23527 0.00046 0.03155 0.00963 0.04130 -0.19397 D7 0.76823 0.00018 -0.03564 -0.03652 -0.07209 0.69614 D8 -1.26311 0.00012 -0.03660 -0.02848 -0.06515 -1.32826 D9 2.89297 -0.00057 -0.03515 -0.04299 -0.07822 2.81474 D10 2.79233 0.00025 -0.03730 -0.03888 -0.07607 2.71626 D11 0.76099 0.00019 -0.03827 -0.03084 -0.06913 0.69186 D12 -1.36613 -0.00050 -0.03681 -0.04535 -0.08220 -1.44832 D13 -1.36139 -0.00040 -0.03923 -0.04233 -0.08159 -1.44299 D14 2.89045 -0.00045 -0.04020 -0.03428 -0.07465 2.81580 D15 0.76334 -0.00114 -0.03874 -0.04879 -0.08772 0.67562 D16 -3.13043 -0.00011 -0.00523 0.00069 -0.00447 -3.13490 D17 0.01376 0.00021 0.00048 0.00648 0.00710 0.02086 D18 -0.02201 0.00010 0.00631 -0.00477 0.00174 -0.02027 D19 3.12217 0.00041 0.01202 0.00101 0.01331 3.13548 D20 1.78000 0.00006 -0.01881 0.01877 -0.00015 1.77984 D21 -2.47940 -0.00013 -0.01847 0.01570 -0.00285 -2.48225 D22 -0.33072 -0.00033 -0.02227 0.01648 -0.00577 -0.33649 D23 -1.35915 0.00035 -0.01350 0.02423 0.01076 -1.34839 D24 0.66464 0.00017 -0.01316 0.02116 0.00807 0.67271 D25 2.81332 -0.00004 -0.01696 0.02194 0.00515 2.81846 D26 0.85479 -0.00043 0.01138 -0.05313 -0.04207 0.81272 D27 -1.25596 -0.00013 0.00758 -0.04884 -0.04134 -1.29730 D28 2.98749 -0.00002 0.00752 -0.04145 -0.03416 2.95332 D29 -1.24670 -0.00048 0.00779 -0.05340 -0.04576 -1.29245 D30 2.92574 -0.00018 0.00398 -0.04911 -0.04503 2.88071 D31 0.88600 -0.00008 0.00393 -0.04172 -0.03785 0.84815 D32 3.00881 -0.00061 0.00827 -0.05396 -0.04586 2.96295 D33 0.89806 -0.00031 0.00446 -0.04967 -0.04514 0.85293 D34 -1.14168 -0.00020 0.00440 -0.04228 -0.03796 -1.17963 D35 -1.08957 0.00109 0.01863 0.07241 0.09100 -0.99857 D36 1.02367 0.00046 0.02085 0.06679 0.08752 1.11119 D37 3.06374 0.00082 0.02108 0.06127 0.08237 -3.13708 D38 1.04005 -0.00004 0.01807 0.06446 0.08243 1.12249 D39 -3.12989 -0.00067 0.02029 0.05885 0.07895 -3.05094 D40 -1.08983 -0.00032 0.02053 0.05332 0.07380 -1.01603 D41 3.06984 0.00032 0.01846 0.05855 0.07703 -3.13632 D42 -1.10010 -0.00030 0.02068 0.05294 0.07355 -1.02656 D43 0.93996 0.00005 0.02091 0.04741 0.06839 1.00835 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.170576 0.001800 NO RMS Displacement 0.039928 0.001200 NO Predicted change in Energy=-2.677396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989299 1.750758 -0.392038 2 1 0 -0.119816 1.833431 0.291415 3 1 0 -0.566323 1.718455 -1.416821 4 6 0 -1.844869 2.979115 -0.270512 5 1 0 -1.288912 3.915011 -0.316671 6 6 0 -3.174143 2.952108 -0.146284 7 1 0 -3.756601 3.867111 -0.067162 8 6 0 -3.966462 1.677325 -0.087853 9 1 0 -4.240994 1.480436 0.968869 10 1 0 -4.924809 1.791408 -0.636979 11 6 0 -1.745371 0.445930 -0.091139 12 1 0 -1.781487 0.280288 1.004048 13 1 0 -1.192231 -0.415972 -0.508933 14 6 0 -3.177402 0.479493 -0.650238 15 1 0 -3.139337 0.550776 -1.752595 16 1 0 -3.702433 -0.464389 -0.418838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109028 0.000000 3 H 1.109113 1.769366 0.000000 4 C 1.501875 2.145731 2.130251 0.000000 5 H 2.186193 2.463642 2.560727 1.089551 0.000000 6 C 2.505429 3.282062 3.152283 1.335339 2.123749 7 H 3.498921 4.182181 4.076294 2.117689 2.480733 8 C 2.993562 3.868449 3.650861 2.495832 3.496980 9 H 3.535345 4.191379 4.387639 3.086020 4.036652 10 H 3.943334 4.894041 4.428303 3.321291 4.222799 11 C 1.537778 2.171160 2.183324 2.541477 3.506244 12 H 2.176902 2.383537 3.066847 2.985329 3.898480 13 H 2.179349 2.617335 2.402457 3.465457 4.336326 14 C 2.543733 3.474002 2.990052 2.857962 3.934520 15 H 2.813136 3.865319 2.845456 3.125548 4.099272 16 H 3.502669 4.315042 3.949173 3.915388 5.001467 6 7 8 9 10 6 C 0.000000 7 H 1.087542 0.000000 8 C 1.502083 2.199916 0.000000 9 H 2.132499 2.646547 1.109412 0.000000 10 H 2.157043 2.449069 1.110398 1.772866 0.000000 11 C 2.885370 3.968640 2.539604 2.902061 3.495294 12 H 3.225116 4.232478 2.813908 2.736928 3.854469 13 H 3.924722 5.011581 3.500793 3.882682 4.338324 14 C 2.523451 3.485886 1.540679 2.180510 2.185115 15 H 2.889263 3.770912 2.173617 3.079656 2.443701 16 H 3.467827 4.346090 2.183163 2.449107 2.574958 11 12 13 14 15 11 C 0.000000 12 H 1.108231 0.000000 13 H 1.106069 1.766666 0.000000 14 C 1.537671 2.173689 2.182368 0.000000 15 H 2.171306 3.084802 2.504500 1.105315 0.000000 16 H 2.183154 2.503834 2.512285 1.104589 1.768203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.490016 0.138312 -0.079006 2 1 0 2.334866 0.291970 0.622822 3 1 0 1.945076 0.060271 -1.087451 4 6 0 0.590447 1.340763 -0.056293 5 1 0 1.115890 2.291308 -0.142864 6 6 0 -0.740360 1.274288 0.031245 7 1 0 -1.355300 2.171253 0.038356 8 6 0 -1.490944 -0.021948 0.143727 9 1 0 -1.791014 -0.165422 1.202107 10 1 0 -2.435278 0.025509 -0.438479 11 6 0 0.769212 -1.172248 0.278253 12 1 0 0.705086 -1.273859 1.379951 13 1 0 1.363474 -2.037345 -0.070816 14 6 0 -0.645314 -1.222422 -0.322605 15 1 0 -0.575860 -1.215301 -1.425713 16 1 0 -1.145279 -2.168863 -0.049840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6947177 4.5278705 2.5306494 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2959738052 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000549 -0.002094 -0.005245 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.598352746073E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9997 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 -0.000795050 -0.000270841 0.000753588 2 1 0.000106944 0.000260033 -0.000198847 3 1 -0.000195709 -0.000513841 -0.000596872 4 6 0.002872224 -0.000785410 -0.000723899 5 1 -0.000751782 0.000241068 0.000629862 6 6 -0.001504029 -0.001269386 -0.000105304 7 1 -0.000682135 -0.000031417 0.000045130 8 6 0.001279842 -0.000816921 -0.000716441 9 1 -0.000380096 -0.000074788 0.000356754 10 1 0.001843496 -0.000219138 0.000530302 11 6 -0.002060179 0.000022147 0.000567687 12 1 -0.000178100 0.000700869 -0.000528145 13 1 -0.000507271 0.000547622 -0.000183193 14 6 0.000755799 0.001815873 0.000681541 15 1 -0.000033728 0.000157108 -0.000870849 16 1 0.000229776 0.000237020 0.000358684 ------------------------------------------------------------------- Cartesian Forces: Max 0.002872224 RMS 0.000853332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002814401 RMS 0.000609888 Search for a local minimum. Step number 28 out of a maximum of 99 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 26 27 28 DE= -8.96D-05 DEPred=-2.68D-04 R= 3.35D-01 Trust test= 3.35D-01 RLast= 3.68D-01 DXMaxT set to 2.53D+00 ITU= 0 1 0 1 0 1 0 0 1 0 -1 1 0 0 1 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00366 0.01002 0.01679 0.02306 Eigenvalues --- 0.03380 0.03425 0.04457 0.04914 0.05006 Eigenvalues --- 0.05568 0.05703 0.06314 0.07734 0.08258 Eigenvalues --- 0.08587 0.09647 0.09813 0.10337 0.12179 Eigenvalues --- 0.12405 0.13372 0.16054 0.16595 0.18483 Eigenvalues --- 0.19637 0.29156 0.30076 0.31145 0.31771 Eigenvalues --- 0.32665 0.32901 0.33023 0.33134 0.33533 Eigenvalues --- 0.33804 0.35361 0.36802 0.39784 0.44886 Eigenvalues --- 0.55486 0.63526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-6.83700413D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64515 0.35485 Iteration 1 RMS(Cart)= 0.06972043 RMS(Int)= 0.00268081 Iteration 2 RMS(Cart)= 0.00321825 RMS(Int)= 0.00049935 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00049934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09576 -0.00002 0.00034 -0.00273 -0.00239 2.09337 R2 2.09592 0.00049 0.00037 0.00219 0.00256 2.09848 R3 2.83813 -0.00094 -0.00075 -0.00062 -0.00164 2.83649 R4 2.90598 -0.00076 -0.00233 0.00217 -0.00055 2.90543 R5 2.05895 -0.00020 0.00037 -0.00153 -0.00116 2.05779 R6 2.52343 0.00110 0.00138 -0.00028 0.00111 2.52454 R7 2.05516 0.00034 0.00034 0.00186 0.00220 2.05736 R8 2.83853 -0.00176 0.00061 -0.00380 -0.00289 2.83564 R9 2.09648 0.00045 0.00053 0.00178 0.00231 2.09879 R10 2.09835 -0.00188 -0.00108 -0.00291 -0.00399 2.09436 R11 2.91146 -0.00281 -0.00076 -0.00349 -0.00406 2.90740 R12 2.09425 -0.00062 -0.00048 -0.00123 -0.00171 2.09254 R13 2.09017 -0.00061 0.00027 -0.00273 -0.00246 2.08770 R14 2.90578 -0.00248 -0.00286 -0.00042 -0.00310 2.90268 R15 2.08874 0.00088 0.00031 0.00189 0.00220 2.09094 R16 2.08737 -0.00024 0.00007 -0.00050 -0.00042 2.08695 A1 1.84688 0.00004 -0.00065 0.00343 0.00250 1.84937 A2 1.91324 -0.00013 0.00042 0.01363 0.01482 1.92806 A3 1.90513 0.00040 -0.00004 0.01300 0.01395 1.91908 A4 1.89213 0.00045 0.00239 -0.00741 -0.00450 1.88763 A5 1.92153 -0.00040 0.00393 -0.00670 -0.00264 1.91889 A6 1.98021 -0.00033 -0.00571 -0.01475 -0.02275 1.95746 A7 1.99153 0.00128 0.00054 0.00992 0.01133 2.00286 A8 2.16285 -0.00085 -0.00135 -0.00594 -0.00904 2.15381 A9 2.12852 -0.00042 0.00076 -0.00396 -0.00231 2.12621 A10 2.12104 0.00065 0.00096 -0.00098 0.00056 2.12159 A11 2.14822 -0.00008 -0.00192 0.00950 0.00638 2.15460 A12 2.01385 -0.00057 0.00099 -0.00872 -0.00717 2.00668 A13 1.89462 -0.00002 0.00082 -0.00406 -0.00297 1.89165 A14 1.92711 -0.00024 0.00196 -0.00645 -0.00425 1.92285 A15 1.95570 0.00051 -0.00315 0.01457 0.01055 1.96625 A16 1.85012 0.00012 -0.00051 -0.00115 -0.00178 1.84834 A17 1.91394 0.00004 -0.00043 0.00107 0.00074 1.91467 A18 1.91918 -0.00043 0.00144 -0.00482 -0.00300 1.91618 A19 1.91369 -0.00018 0.00518 -0.00797 -0.00269 1.91100 A20 1.91922 -0.00028 0.00044 0.00871 0.00995 1.92917 A21 1.94789 0.00058 -0.00910 -0.00632 -0.01705 1.93084 A22 1.84742 0.00038 -0.00068 0.00616 0.00524 1.85267 A23 1.90947 -0.00006 0.00375 -0.00607 -0.00194 1.90753 A24 1.92347 -0.00045 0.00093 0.00598 0.00744 1.93090 A25 1.94036 -0.00019 -0.00908 0.00568 -0.00416 1.93620 A26 1.90874 0.00027 0.00428 -0.00404 0.00021 1.90895 A27 1.92245 -0.00022 0.00145 0.00030 0.00223 1.92469 A28 1.90918 0.00017 0.00265 -0.00181 0.00107 1.91025 A29 1.92606 -0.00010 0.00185 -0.00081 0.00126 1.92732 A30 1.85501 0.00010 -0.00069 0.00035 -0.00044 1.85457 D1 0.83806 -0.00022 -0.00895 -0.12690 -0.13547 0.70259 D2 -2.32860 -0.00006 -0.01099 -0.12577 -0.13636 -2.46496 D3 -1.17022 -0.00044 -0.00971 -0.13419 -0.14391 -1.31413 D4 1.94630 -0.00028 -0.01175 -0.13306 -0.14479 1.80151 D5 2.97270 -0.00003 -0.01262 -0.11028 -0.12256 2.85014 D6 -0.19397 0.00013 -0.01466 -0.10915 -0.12344 -0.31740 D7 0.69614 0.00004 0.02558 0.12871 0.15429 0.85043 D8 -1.32826 -0.00016 0.02312 0.12087 0.14375 -1.18451 D9 2.81474 0.00022 0.02776 0.11146 0.13906 2.95381 D10 2.71626 0.00008 0.02699 0.13654 0.16388 2.88014 D11 0.69186 -0.00011 0.02453 0.12870 0.15333 0.84520 D12 -1.44832 0.00027 0.02917 0.11928 0.14865 -1.29968 D13 -1.44299 0.00013 0.02895 0.11172 0.14081 -1.30218 D14 2.81580 -0.00006 0.02649 0.10388 0.13027 2.94607 D15 0.67562 0.00032 0.03113 0.09446 0.12558 0.80120 D16 -3.13490 -0.00004 0.00158 0.00844 0.01025 -3.12465 D17 0.02086 -0.00005 -0.00252 0.02625 0.02410 0.04496 D18 -0.02027 0.00015 -0.00062 0.00984 0.00948 -0.01079 D19 3.13548 0.00015 -0.00472 0.02766 0.02333 -3.12437 D20 1.77984 0.00016 0.00005 0.07481 0.07482 1.85466 D21 -2.48225 0.00016 0.00101 0.06752 0.06867 -2.41358 D22 -0.33649 -0.00020 0.00205 0.06691 0.06915 -0.26734 D23 -1.34839 0.00014 -0.00382 0.09157 0.08779 -1.26060 D24 0.67271 0.00015 -0.00286 0.08428 0.08163 0.75434 D25 2.81846 -0.00021 -0.00183 0.08367 0.08212 2.90058 D26 0.81272 0.00041 0.01493 -0.07309 -0.05824 0.75448 D27 -1.29730 0.00014 0.01467 -0.07180 -0.05705 -1.35435 D28 2.95332 -0.00001 0.01212 -0.07002 -0.05793 2.89539 D29 -1.29245 0.00008 0.01624 -0.07823 -0.06195 -1.35441 D30 2.88071 -0.00019 0.01598 -0.07694 -0.06077 2.81994 D31 0.84815 -0.00034 0.01343 -0.07517 -0.06165 0.78650 D32 2.96295 0.00015 0.01627 -0.07468 -0.05850 2.90444 D33 0.85293 -0.00011 0.01602 -0.07339 -0.05732 0.79561 D34 -1.17963 -0.00026 0.01347 -0.07162 -0.05820 -1.23783 D35 -0.99857 -0.00060 -0.03229 -0.00802 -0.03981 -1.03837 D36 1.11119 -0.00027 -0.03106 -0.01062 -0.04150 1.06970 D37 -3.13708 -0.00011 -0.02923 -0.01173 -0.04067 3.10544 D38 1.12249 -0.00048 -0.02925 -0.02633 -0.05542 1.06707 D39 -3.05094 -0.00016 -0.02802 -0.02894 -0.05711 -3.10805 D40 -1.01603 0.00000 -0.02619 -0.03005 -0.05628 -1.07231 D41 -3.13632 -0.00031 -0.02733 -0.01900 -0.04592 3.10095 D42 -1.02656 0.00001 -0.02610 -0.02160 -0.04761 -1.07417 D43 1.00835 0.00017 -0.02427 -0.02271 -0.04678 0.96157 Item Value Threshold Converged? Maximum Force 0.002814 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.277909 0.001800 NO RMS Displacement 0.069981 0.001200 NO Predicted change in Energy=-1.940270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993116 1.747696 -0.436198 2 1 0 -0.052447 1.820089 0.144351 3 1 0 -0.690848 1.711456 -1.504122 4 6 0 -1.833328 2.974185 -0.229353 5 1 0 -1.276296 3.909512 -0.203743 6 6 0 -3.163968 2.943390 -0.114673 7 1 0 -3.745553 3.853939 0.019276 8 6 0 -3.965782 1.675054 -0.123601 9 1 0 -4.312972 1.472848 0.911809 10 1 0 -4.883232 1.807180 -0.731162 11 6 0 -1.744263 0.460085 -0.059774 12 1 0 -1.804532 0.376359 1.042737 13 1 0 -1.186791 -0.428874 -0.405442 14 6 0 -3.163862 0.470573 -0.646307 15 1 0 -3.106053 0.519244 -1.750200 16 1 0 -3.687446 -0.471454 -0.405331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107763 0.000000 3 H 1.110469 1.771108 0.000000 4 C 1.501005 2.154792 2.127154 0.000000 5 H 2.192641 2.446357 2.620151 1.088935 0.000000 6 C 2.499132 3.318202 3.092662 1.335927 2.122412 7 H 3.495658 4.217965 4.030162 2.119526 2.479931 8 C 2.989939 3.925179 3.554203 2.499256 3.497508 9 H 3.593621 4.343000 4.360441 3.115268 4.050086 10 H 3.901736 4.909499 4.264120 3.303880 4.208083 11 C 1.537485 2.180257 2.182144 2.521386 3.484002 12 H 2.173985 2.441568 3.083710 2.892704 3.783638 13 H 2.185386 2.578148 2.456434 3.468403 4.343994 14 C 2.527316 3.482418 2.896797 2.865700 3.947793 15 H 2.774923 3.821784 2.704651 3.155874 4.151320 16 H 3.490701 4.332037 3.866786 3.916777 5.004712 6 7 8 9 10 6 C 0.000000 7 H 1.088707 0.000000 8 C 1.500554 2.194642 0.000000 9 H 2.129876 2.605413 1.110632 0.000000 10 H 2.151023 2.459002 1.108288 1.770968 0.000000 11 C 2.861011 3.940769 2.532859 2.927103 3.481172 12 H 3.126869 4.112007 2.778121 2.740749 3.830452 13 H 3.919941 5.007009 3.496961 3.889049 4.332402 14 C 2.529320 3.496932 1.538529 2.180077 2.179439 15 H 2.924857 3.828864 2.172753 3.074461 2.419832 16 H 3.466940 4.346572 2.182737 2.430319 2.593886 11 12 13 14 15 11 C 0.000000 12 H 1.107327 0.000000 13 H 1.104766 1.768396 0.000000 14 C 1.536031 2.170144 2.185367 0.000000 15 H 2.171523 3.084618 2.528016 1.106476 0.000000 16 H 2.182461 2.522113 2.501017 1.104366 1.768664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.489161 0.049753 -0.127571 2 1 0 2.415239 0.145912 0.472655 3 1 0 1.819164 -0.070569 -1.181024 4 6 0 0.670557 1.304429 -0.034348 5 1 0 1.246903 2.227952 -0.060977 6 6 0 -0.663039 1.308366 0.044441 7 1 0 -1.228081 2.237573 0.095293 8 6 0 -1.491709 0.058843 0.104952 9 1 0 -1.870916 -0.060089 1.142044 10 1 0 -2.389408 0.164178 -0.536407 11 6 0 0.700353 -1.191761 0.319958 12 1 0 0.608667 -1.193298 1.423481 13 1 0 1.247455 -2.114472 0.055777 14 6 0 -0.702405 -1.196270 -0.305855 15 1 0 -0.613904 -1.229740 -1.408279 16 1 0 -1.252634 -2.107606 -0.012016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7119052 4.5412735 2.5456676 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4473485758 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 0.004632 0.000433 0.027488 Ang= 3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.613001943350E-02 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 0.9997 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 -0.000435004 -0.000605670 -0.000107387 2 1 -0.000517305 0.000006674 0.000100632 3 1 0.000407176 -0.000549655 -0.000119080 4 6 0.001939947 0.000503027 -0.000578136 5 1 -0.000353792 0.000023648 0.000101536 6 6 -0.000995314 0.000157005 0.000670278 7 1 -0.000187055 -0.000092895 -0.000110671 8 6 0.000119662 -0.000875004 0.000219722 9 1 -0.000170465 -0.000108211 0.000025402 10 1 0.000433886 -0.000054132 0.000009422 11 6 -0.000866426 0.000277159 0.000726402 12 1 0.000366766 -0.000012650 0.000141247 13 1 -0.000266296 0.000627353 -0.000527989 14 6 0.000569493 0.000652480 -0.000461214 15 1 -0.000061038 -0.000131697 -0.000429621 16 1 0.000015765 0.000182569 0.000339457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939947 RMS 0.000499287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001257799 RMS 0.000288365 Search for a local minimum. Step number 29 out of a maximum of 99 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 27 28 29 DE= -1.46D-04 DEPred=-1.94D-04 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 4.2545D+00 1.8728D+00 Trust test= 7.55D-01 RLast= 6.24D-01 DXMaxT set to 2.53D+00 ITU= 1 0 1 0 1 0 1 0 0 1 0 -1 1 0 0 1 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00337 0.01008 0.01669 0.02261 Eigenvalues --- 0.03435 0.03442 0.04596 0.04857 0.05206 Eigenvalues --- 0.05710 0.05713 0.06296 0.07543 0.08178 Eigenvalues --- 0.08518 0.09599 0.09756 0.10217 0.12146 Eigenvalues --- 0.12296 0.12934 0.16011 0.16311 0.17851 Eigenvalues --- 0.19336 0.29074 0.30063 0.30870 0.31783 Eigenvalues --- 0.32566 0.32885 0.33046 0.33191 0.33524 Eigenvalues --- 0.33856 0.35366 0.37170 0.39642 0.43558 Eigenvalues --- 0.55519 0.63631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 RFO step: Lambda=-1.87404651D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69516 0.24963 0.05521 Iteration 1 RMS(Cart)= 0.02242143 RMS(Int)= 0.00030615 Iteration 2 RMS(Cart)= 0.00034411 RMS(Int)= 0.00011005 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09337 -0.00039 0.00078 -0.00067 0.00011 2.09348 R2 2.09848 0.00024 -0.00072 0.00135 0.00063 2.09911 R3 2.83649 0.00011 0.00038 -0.00062 -0.00022 2.83627 R4 2.90543 -0.00071 -0.00019 -0.00087 -0.00099 2.90443 R5 2.05779 -0.00016 0.00041 -0.00036 0.00005 2.05784 R6 2.52454 0.00126 -0.00012 0.00231 0.00215 2.52669 R7 2.05736 0.00001 -0.00062 0.00037 -0.00025 2.05711 R8 2.83564 0.00019 0.00098 -0.00139 -0.00047 2.83516 R9 2.09879 0.00010 -0.00062 0.00100 0.00037 2.09917 R10 2.09436 -0.00037 0.00105 -0.00277 -0.00172 2.09264 R11 2.90740 -0.00077 0.00112 -0.00403 -0.00291 2.90449 R12 2.09254 0.00012 0.00045 -0.00062 -0.00017 2.09237 R13 2.08770 -0.00047 0.00079 -0.00132 -0.00053 2.08717 R14 2.90268 -0.00076 0.00050 -0.00256 -0.00207 2.90061 R15 2.09094 0.00042 -0.00062 0.00221 0.00159 2.09253 R16 2.08695 -0.00009 0.00014 0.00014 0.00028 2.08723 A1 1.84937 0.00006 -0.00086 -0.00006 -0.00087 1.84850 A2 1.92806 -0.00018 -0.00445 -0.00212 -0.00671 1.92135 A3 1.91908 -0.00008 -0.00426 0.00072 -0.00373 1.91534 A4 1.88763 0.00041 0.00175 0.00435 0.00601 1.89364 A5 1.91889 -0.00039 0.00142 -0.00413 -0.00275 1.91614 A6 1.95746 0.00018 0.00605 0.00116 0.00766 1.96512 A7 2.00286 0.00066 -0.00337 0.00592 0.00238 2.00524 A8 2.15381 -0.00065 0.00254 -0.00179 0.00107 2.15488 A9 2.12621 -0.00001 0.00082 -0.00395 -0.00330 2.12291 A10 2.12159 0.00029 -0.00002 0.00230 0.00215 2.12374 A11 2.15460 -0.00016 -0.00224 0.00079 -0.00120 2.15340 A12 2.00668 -0.00013 0.00234 -0.00300 -0.00078 2.00590 A13 1.89165 0.00007 0.00103 0.00214 0.00312 1.89477 A14 1.92285 -0.00007 0.00160 -0.00240 -0.00090 1.92195 A15 1.96625 0.00014 -0.00371 0.00072 -0.00273 1.96352 A16 1.84834 0.00005 0.00046 0.00002 0.00052 1.84887 A17 1.91467 -0.00002 -0.00029 0.00238 0.00205 1.91672 A18 1.91618 -0.00017 0.00114 -0.00281 -0.00178 1.91441 A19 1.91100 -0.00008 0.00163 -0.00103 0.00051 1.91151 A20 1.92917 -0.00038 -0.00297 -0.00419 -0.00733 1.92184 A21 1.93084 0.00030 0.00378 0.00245 0.00664 1.93748 A22 1.85267 0.00019 -0.00170 0.00379 0.00216 1.85483 A23 1.90753 0.00019 0.00118 0.00371 0.00477 1.91229 A24 1.93090 -0.00022 -0.00212 -0.00459 -0.00683 1.92408 A25 1.93620 -0.00009 -0.00015 0.00060 0.00071 1.93691 A26 1.90895 0.00020 0.00060 0.00125 0.00182 1.91077 A27 1.92469 -0.00021 -0.00045 -0.00302 -0.00360 1.92108 A28 1.91025 0.00009 0.00009 0.00249 0.00251 1.91276 A29 1.92732 -0.00002 -0.00010 -0.00261 -0.00280 1.92452 A30 1.85457 0.00004 0.00003 0.00140 0.00147 1.85604 D1 0.70259 0.00010 0.03991 -0.00056 0.03926 0.74184 D2 -2.46496 0.00025 0.03986 0.00709 0.04687 -2.41809 D3 -1.31413 -0.00011 0.04236 -0.00183 0.04054 -1.27359 D4 1.80151 0.00004 0.04231 0.00583 0.04815 1.84966 D5 2.85014 -0.00001 0.03540 -0.00034 0.03495 2.88509 D6 -0.31740 0.00014 0.03535 0.00731 0.04256 -0.27484 D7 0.85043 -0.00022 -0.04305 -0.01238 -0.05545 0.79498 D8 -1.18451 -0.00018 -0.04022 -0.01394 -0.05412 -1.23863 D9 2.95381 0.00015 -0.03807 -0.00689 -0.04494 2.90887 D10 2.88014 -0.00043 -0.04576 -0.01445 -0.06027 2.81987 D11 0.84520 -0.00039 -0.04293 -0.01600 -0.05894 0.78626 D12 -1.29968 -0.00005 -0.04078 -0.00895 -0.04975 -1.34943 D13 -1.30218 -0.00006 -0.03842 -0.01100 -0.04946 -1.35164 D14 2.94607 -0.00002 -0.03559 -0.01256 -0.04813 2.89794 D15 0.80120 0.00032 -0.03344 -0.00551 -0.03894 0.76225 D16 -3.12465 -0.00006 -0.00288 -0.00113 -0.00404 -3.12869 D17 0.04496 -0.00018 -0.00774 -0.00509 -0.01292 0.03204 D18 -0.01079 0.00011 -0.00299 0.00719 0.00415 -0.00664 D19 -3.12437 -0.00002 -0.00785 0.00323 -0.00473 -3.12910 D20 1.85466 0.00009 -0.02280 0.00654 -0.01624 1.83843 D21 -2.41358 0.00015 -0.02078 0.00647 -0.01434 -2.42791 D22 -0.26734 -0.00003 -0.02076 0.00158 -0.01922 -0.28656 D23 -1.26060 -0.00004 -0.02736 0.00274 -0.02461 -1.28521 D24 0.75434 0.00002 -0.02533 0.00267 -0.02271 0.73163 D25 2.90058 -0.00015 -0.02532 -0.00222 -0.02759 2.87299 D26 0.75448 0.00021 0.02008 -0.00092 0.01922 0.77370 D27 -1.35435 0.00002 0.01967 -0.00523 0.01443 -1.33992 D28 2.89539 -0.00002 0.01955 -0.00591 0.01367 2.90906 D29 -1.35441 0.00004 0.02141 -0.00579 0.01564 -1.33877 D30 2.81994 -0.00015 0.02101 -0.01010 0.01086 2.83080 D31 0.78650 -0.00020 0.02088 -0.01078 0.01009 0.79659 D32 2.90444 0.00009 0.02037 -0.00557 0.01485 2.91929 D33 0.79561 -0.00010 0.01997 -0.00988 0.01007 0.80567 D34 -1.23783 -0.00014 0.01984 -0.01057 0.00930 -1.22854 D35 -1.03837 -0.00046 0.00711 0.00274 0.00974 -1.02864 D36 1.06970 -0.00020 0.00782 0.00633 0.01411 1.08381 D37 3.10544 -0.00011 0.00785 0.00798 0.01576 3.12119 D38 1.06707 -0.00025 0.01234 0.00540 0.01772 1.08479 D39 -3.10805 0.00001 0.01305 0.00898 0.02210 -3.08595 D40 -1.07231 0.00010 0.01308 0.01064 0.02374 -1.04857 D41 3.10095 -0.00003 0.00975 0.00956 0.01921 3.12016 D42 -1.07417 0.00023 0.01045 0.01314 0.02359 -1.05058 D43 0.96157 0.00031 0.01048 0.01480 0.02523 0.98680 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.091411 0.001800 NO RMS Displacement 0.022414 0.001200 NO Predicted change in Energy=-5.421295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991312 1.748257 -0.422281 2 1 0 -0.073087 1.825038 0.192724 3 1 0 -0.648173 1.706481 -1.477927 4 6 0 -1.835203 2.976584 -0.244143 5 1 0 -1.282939 3.915090 -0.237416 6 6 0 -3.166412 2.945366 -0.123100 7 1 0 -3.751430 3.855990 -0.006848 8 6 0 -3.964692 1.675116 -0.111767 9 1 0 -4.294243 1.473846 0.929785 10 1 0 -4.891342 1.802265 -0.704585 11 6 0 -1.746220 0.456897 -0.069089 12 1 0 -1.794977 0.346057 1.031507 13 1 0 -1.192097 -0.421724 -0.444401 14 6 0 -3.167928 0.474870 -0.647411 15 1 0 -3.118686 0.527831 -1.752365 16 1 0 -3.691748 -0.466681 -0.404415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107820 0.000000 3 H 1.110800 1.770834 0.000000 4 C 1.500890 2.149875 2.131765 0.000000 5 H 2.194171 2.452973 2.611464 1.088960 0.000000 6 C 2.500727 3.305078 3.116395 1.337066 2.121534 7 H 3.497624 4.206519 4.051501 2.121695 2.479940 8 C 2.990444 3.906377 3.587014 2.499213 3.496437 9 H 3.579489 4.299390 4.375503 3.111785 4.048455 10 H 3.910606 4.901149 4.314129 3.306209 4.207475 11 C 1.536959 2.177092 2.179907 2.527327 3.493145 12 H 2.173831 2.419885 3.076227 2.923794 3.822348 13 H 2.179363 2.589604 2.427609 3.464417 4.342701 14 C 2.531769 3.479486 2.925028 2.863102 3.944160 15 H 2.790032 3.839504 2.750993 3.149358 4.139874 16 H 3.492653 4.324727 3.890811 3.915166 5.003016 6 7 8 9 10 6 C 0.000000 7 H 1.088576 0.000000 8 C 1.500304 2.193787 0.000000 9 H 2.132121 2.616589 1.110830 0.000000 10 H 2.149461 2.450310 1.107375 1.770748 0.000000 11 C 2.865718 3.946970 2.531303 2.919650 3.479319 12 H 3.157588 4.150364 2.789469 2.743828 3.836930 13 H 3.916433 5.004046 3.492086 3.886501 4.324146 14 C 2.525521 3.490383 1.536990 2.180387 2.176098 15 H 2.915691 3.811015 2.173373 3.077468 2.421639 16 H 3.463694 4.341325 2.178861 2.430789 2.584036 11 12 13 14 15 11 C 0.000000 12 H 1.107237 0.000000 13 H 1.104485 1.769536 0.000000 14 C 1.534937 2.172637 2.179220 0.000000 15 H 2.173042 3.087911 2.514790 1.107318 0.000000 16 H 2.179569 2.513993 2.500376 1.104515 1.770431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.490977 0.063397 -0.111580 2 1 0 2.392506 0.171977 0.523021 3 1 0 1.863059 -0.055420 -1.151443 4 6 0 0.659148 1.310811 -0.043095 5 1 0 1.223682 2.241065 -0.085093 6 6 0 -0.675239 1.303482 0.041179 7 1 0 -1.250890 2.226691 0.077360 8 6 0 -1.490676 0.046407 0.116931 9 1 0 -1.852076 -0.078355 1.159892 10 1 0 -2.398484 0.142888 -0.509851 11 6 0 0.708994 -1.191544 0.307786 12 1 0 0.627818 -1.225261 1.411529 13 1 0 1.261483 -2.100426 0.010168 14 6 0 -0.695519 -1.197229 -0.311361 15 1 0 -0.614520 -1.221556 -1.415444 16 1 0 -1.238685 -2.113541 -0.019305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108196 4.5396118 2.5427342 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4280183438 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001342 0.000079 -0.003981 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618097337693E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 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 -0.000164188 0.000080269 -0.000347463 2 1 -0.000068396 -0.000004672 0.000061269 3 1 0.000018165 -0.000028956 0.000063922 4 6 0.000019619 0.000199767 -0.000054817 5 1 -0.000104434 -0.000173109 -0.000021910 6 6 0.000314820 0.000195281 0.000137189 7 1 0.000069461 -0.000003767 0.000031669 8 6 0.000041916 -0.000280794 0.000282887 9 1 0.000011544 -0.000002563 -0.000095123 10 1 -0.000182081 0.000070030 -0.000125887 11 6 -0.000326445 0.000029764 0.000381441 12 1 -0.000030494 0.000061520 -0.000036851 13 1 0.000088114 -0.000072924 -0.000104420 14 6 0.000265815 0.000086377 -0.000288443 15 1 0.000049389 -0.000035942 0.000094320 16 1 -0.000002803 -0.000120280 0.000022217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381441 RMS 0.000152072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275965 RMS 0.000079148 Search for a local minimum. Step number 30 out of a maximum of 99 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 27 28 29 30 DE= -5.10D-05 DEPred=-5.42D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 4.2545D+00 6.2288D-01 Trust test= 9.40D-01 RLast= 2.08D-01 DXMaxT set to 2.53D+00 ITU= 1 1 0 1 0 1 0 1 0 0 1 0 -1 1 0 0 1 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00131 0.00369 0.01020 0.01681 0.02210 Eigenvalues --- 0.03435 0.03441 0.04491 0.04791 0.05032 Eigenvalues --- 0.05614 0.05712 0.06296 0.07648 0.08187 Eigenvalues --- 0.08535 0.09642 0.09800 0.10226 0.12095 Eigenvalues --- 0.12329 0.13102 0.15937 0.16275 0.17910 Eigenvalues --- 0.19193 0.29023 0.30128 0.31134 0.31675 Eigenvalues --- 0.32626 0.32906 0.33029 0.33181 0.33682 Eigenvalues --- 0.33844 0.35383 0.36823 0.39957 0.44390 Eigenvalues --- 0.55268 0.64210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 RFO step: Lambda=-1.36355691D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97117 0.03088 -0.06057 0.05852 Iteration 1 RMS(Cart)= 0.00404935 RMS(Int)= 0.00001419 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09348 -0.00002 0.00005 -0.00005 -0.00001 2.09347 R2 2.09911 -0.00005 0.00005 -0.00033 -0.00029 2.09882 R3 2.83627 -0.00013 -0.00012 0.00025 0.00011 2.83638 R4 2.90443 0.00003 -0.00036 0.00048 0.00011 2.90454 R5 2.05784 -0.00020 0.00006 -0.00056 -0.00050 2.05733 R6 2.52669 -0.00026 0.00017 -0.00042 -0.00026 2.52643 R7 2.05711 -0.00004 0.00007 -0.00027 -0.00021 2.05690 R8 2.83516 0.00028 0.00011 0.00065 0.00077 2.83593 R9 2.09917 -0.00009 0.00008 -0.00043 -0.00035 2.09881 R10 2.09264 0.00023 -0.00014 0.00064 0.00050 2.09314 R11 2.90449 0.00007 -0.00005 0.00038 0.00035 2.90484 R12 2.09237 -0.00004 -0.00008 -0.00013 -0.00020 2.09217 R13 2.08717 0.00014 0.00005 0.00031 0.00037 2.08754 R14 2.90061 -0.00024 -0.00042 -0.00026 -0.00067 2.89994 R15 2.09253 -0.00009 0.00001 -0.00027 -0.00026 2.09227 R16 2.08723 0.00011 0.00000 0.00024 0.00024 2.08747 A1 1.84850 0.00003 -0.00008 0.00041 0.00032 1.84882 A2 1.92135 -0.00011 0.00029 -0.00082 -0.00051 1.92084 A3 1.91534 -0.00005 0.00013 -0.00057 -0.00041 1.91493 A4 1.89364 0.00006 0.00021 0.00105 0.00128 1.89492 A5 1.91614 -0.00005 0.00072 -0.00005 0.00068 1.91682 A6 1.96512 0.00010 -0.00121 0.00002 -0.00123 1.96388 A7 2.00524 0.00004 0.00004 0.00045 0.00052 2.00576 A8 2.15488 -0.00007 -0.00027 -0.00058 -0.00089 2.15399 A9 2.12291 0.00004 0.00022 0.00015 0.00039 2.12330 A10 2.12374 -0.00005 0.00010 -0.00029 -0.00019 2.12355 A11 2.15340 -0.00001 -0.00027 0.00039 0.00012 2.15352 A12 2.00590 0.00006 0.00017 -0.00009 0.00008 2.00598 A13 1.89477 0.00004 0.00004 0.00032 0.00036 1.89513 A14 1.92195 -0.00005 0.00034 -0.00112 -0.00078 1.92117 A15 1.96352 0.00000 -0.00042 0.00049 0.00010 1.96362 A16 1.84887 0.00000 -0.00010 0.00035 0.00026 1.84912 A17 1.91672 -0.00004 -0.00013 0.00012 -0.00002 1.91671 A18 1.91441 0.00005 0.00028 -0.00018 0.00010 1.91450 A19 1.91151 0.00003 0.00083 -0.00019 0.00065 1.91216 A20 1.92184 -0.00004 0.00030 -0.00032 0.00000 1.92184 A21 1.93748 -0.00003 -0.00173 -0.00054 -0.00230 1.93517 A22 1.85483 0.00003 -0.00016 0.00067 0.00050 1.85533 A23 1.91229 0.00004 0.00048 0.00039 0.00087 1.91317 A24 1.92408 -0.00002 0.00036 0.00005 0.00042 1.92450 A25 1.93691 -0.00011 -0.00153 -0.00007 -0.00157 1.93534 A26 1.91077 0.00009 0.00065 0.00027 0.00091 1.91168 A27 1.92108 0.00004 0.00035 -0.00019 0.00015 1.92123 A28 1.91276 0.00000 0.00037 -0.00015 0.00021 1.91297 A29 1.92452 -0.00001 0.00039 -0.00013 0.00025 1.92478 A30 1.85604 -0.00002 -0.00016 0.00028 0.00013 1.85618 D1 0.74184 0.00003 -0.00289 -0.00092 -0.00380 0.73805 D2 -2.41809 0.00008 -0.00344 0.00071 -0.00272 -2.42081 D3 -1.27359 0.00002 -0.00307 -0.00155 -0.00462 -1.27821 D4 1.84966 0.00006 -0.00362 0.00008 -0.00354 1.84612 D5 2.88509 -0.00004 -0.00334 -0.00224 -0.00556 2.87953 D6 -0.27484 0.00001 -0.00390 -0.00060 -0.00449 -0.27933 D7 0.79498 0.00000 0.00613 0.00096 0.00709 0.80207 D8 -1.23863 -0.00003 0.00567 0.00044 0.00610 -1.23252 D9 2.90887 0.00005 0.00616 0.00096 0.00713 2.91599 D10 2.81987 -0.00002 0.00653 0.00109 0.00762 2.82749 D11 0.78626 -0.00004 0.00606 0.00057 0.00664 0.79290 D12 -1.34943 0.00003 0.00655 0.00110 0.00766 -1.34177 D13 -1.35164 0.00010 0.00649 0.00241 0.00891 -1.34273 D14 2.89794 0.00008 0.00602 0.00189 0.00792 2.90586 D15 0.76225 0.00015 0.00651 0.00242 0.00894 0.77120 D16 -3.12869 -0.00005 0.00040 -0.00266 -0.00226 -3.13095 D17 0.03204 -0.00008 0.00001 -0.00304 -0.00303 0.02901 D18 -0.00664 0.00000 -0.00020 -0.00091 -0.00111 -0.00775 D19 -3.12910 -0.00003 -0.00059 -0.00129 -0.00188 -3.13098 D20 1.83843 0.00004 0.00063 0.00519 0.00582 1.84425 D21 -2.42791 0.00003 0.00072 0.00519 0.00590 -2.42201 D22 -0.28656 0.00005 0.00103 0.00450 0.00553 -0.28103 D23 -1.28521 0.00000 0.00026 0.00484 0.00510 -1.28011 D24 0.73163 -0.00001 0.00035 0.00483 0.00518 0.73682 D25 2.87299 0.00002 0.00066 0.00414 0.00481 2.87779 D26 0.77370 0.00005 0.00179 -0.00247 -0.00069 0.77301 D27 -1.33992 0.00005 0.00189 -0.00242 -0.00054 -1.34046 D28 2.90906 -0.00001 0.00149 -0.00281 -0.00132 2.90773 D29 -1.33877 0.00002 0.00210 -0.00330 -0.00120 -1.33997 D30 2.83080 0.00002 0.00220 -0.00325 -0.00105 2.82974 D31 0.79659 -0.00003 0.00180 -0.00364 -0.00184 0.79475 D32 2.91929 0.00001 0.00214 -0.00369 -0.00156 2.91774 D33 0.80567 0.00002 0.00223 -0.00364 -0.00141 0.80426 D34 -1.22854 -0.00004 0.00183 -0.00403 -0.00219 -1.23073 D35 -1.02864 -0.00009 -0.00569 -0.00056 -0.00624 -1.03488 D36 1.08381 -0.00004 -0.00561 -0.00036 -0.00597 1.07784 D37 3.12119 -0.00006 -0.00536 -0.00018 -0.00554 3.11565 D38 1.08479 -0.00005 -0.00545 -0.00089 -0.00634 1.07845 D39 -3.08595 0.00000 -0.00537 -0.00069 -0.00607 -3.09202 D40 -1.04857 -0.00002 -0.00512 -0.00051 -0.00563 -1.05420 D41 3.12016 0.00000 -0.00516 0.00018 -0.00496 3.11519 D42 -1.05058 0.00005 -0.00508 0.00038 -0.00470 -1.05528 D43 0.98680 0.00003 -0.00483 0.00056 -0.00426 0.98254 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.014953 0.001800 NO RMS Displacement 0.004052 0.001200 NO Predicted change in Energy=-2.972077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992262 1.747796 -0.425615 2 1 0 -0.071480 1.824714 0.185531 3 1 0 -0.653842 1.704195 -1.482550 4 6 0 -1.834882 2.976526 -0.243787 5 1 0 -1.282406 3.914587 -0.235719 6 6 0 -3.165695 2.944931 -0.120012 7 1 0 -3.750162 3.855162 0.000972 8 6 0 -3.964499 1.674500 -0.112770 9 1 0 -4.297088 1.471451 0.927272 10 1 0 -4.889441 1.803566 -0.708331 11 6 0 -1.746923 0.457922 -0.066261 12 1 0 -1.797867 0.352799 1.034688 13 1 0 -1.191958 -0.422568 -0.436488 14 6 0 -3.166689 0.474726 -0.648440 15 1 0 -3.114632 0.528297 -1.753097 16 1 0 -3.690664 -0.467321 -0.407125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107816 0.000000 3 H 1.110648 1.770922 0.000000 4 C 1.500949 2.149552 2.132654 0.000000 5 H 2.194363 2.451808 2.614481 1.088694 0.000000 6 C 2.500067 3.304907 3.115339 1.336930 2.121415 7 H 3.496997 4.205887 4.051505 2.121369 2.479794 8 C 2.989555 3.907320 3.582964 2.499541 3.496675 9 H 3.581696 4.304734 4.374317 3.114336 4.050897 10 H 3.907818 4.900223 4.306923 3.304840 4.206005 11 C 1.537018 2.176839 2.180344 2.526384 3.491851 12 H 2.174282 2.422398 3.077589 2.918871 3.816539 13 H 2.179559 2.587017 2.430419 3.464726 4.342742 14 C 2.529524 3.478260 2.919201 2.862946 3.943794 15 H 2.784572 3.834025 2.740697 3.147952 4.138412 16 H 3.491197 4.324715 3.885140 3.915442 5.003020 6 7 8 9 10 6 C 0.000000 7 H 1.088467 0.000000 8 C 1.500712 2.194121 0.000000 9 H 2.132603 2.615193 1.110645 0.000000 10 H 2.149449 2.451553 1.107641 1.770983 0.000000 11 C 2.863741 3.944455 2.529796 2.918508 3.478279 12 H 3.150148 4.140842 2.785291 2.740260 3.834144 13 H 3.916101 5.003475 3.491343 3.884454 4.324460 14 C 2.526094 3.491350 1.537173 2.180397 2.176528 15 H 2.917138 3.814274 2.174104 3.077681 2.422353 16 H 3.464317 4.342113 2.179226 2.430474 2.585482 11 12 13 14 15 11 C 0.000000 12 H 1.107129 0.000000 13 H 1.104680 1.769938 0.000000 14 C 1.534584 2.172892 2.179363 0.000000 15 H 2.172785 3.088108 2.516799 1.107180 0.000000 16 H 2.179539 2.516764 2.499280 1.104643 1.770511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.490284 0.058045 -0.114201 2 1 0 2.394459 0.164015 0.517062 3 1 0 1.857868 -0.064414 -1.155078 4 6 0 0.663503 1.308743 -0.043258 5 1 0 1.231140 2.236844 -0.084128 6 6 0 -0.670636 1.305458 0.043028 7 1 0 -1.243002 2.230420 0.083083 8 6 0 -1.490462 0.050532 0.115001 9 1 0 -1.855863 -0.074295 1.156362 10 1 0 -2.395793 0.151170 -0.515171 11 6 0 0.704231 -1.192273 0.311535 12 1 0 0.620226 -1.219301 1.415141 13 1 0 1.254701 -2.104585 0.020009 14 6 0 -0.697913 -1.195398 -0.312110 15 1 0 -0.613552 -1.220065 -1.415796 16 1 0 -1.244228 -2.110435 -0.021451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110239 4.5418004 2.5447388 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4422883029 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000239 0.000203 0.001555 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618461483401E-02 A.U. after 9 cycles NFock= 8 Conv=0.10D-07 -V/T= 0.9997 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 -0.000001889 0.000100014 -0.000057795 2 1 -0.000006815 -0.000000197 0.000028086 3 1 -0.000010273 -0.000014024 0.000054429 4 6 0.000127897 0.000064043 -0.000090093 5 1 -0.000040614 -0.000082753 -0.000012563 6 6 0.000029499 0.000018986 0.000091797 7 1 -0.000002087 0.000016462 0.000013996 8 6 0.000023241 -0.000096581 0.000072667 9 1 -0.000001473 0.000002756 -0.000056096 10 1 -0.000080765 0.000035784 -0.000049154 11 6 -0.000036622 -0.000054584 0.000080554 12 1 -0.000013053 0.000047999 -0.000030472 13 1 0.000040629 -0.000008653 -0.000039816 14 6 -0.000018494 0.000036852 -0.000060031 15 1 -0.000004315 -0.000014580 0.000058436 16 1 -0.000004867 -0.000051525 -0.000003944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127897 RMS 0.000050518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098043 RMS 0.000027661 Search for a local minimum. Step number 31 out of a maximum of 99 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 27 28 29 30 31 DE= -3.64D-06 DEPred=-2.97D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 4.2545D+00 1.0119D-01 Trust test= 1.23D+00 RLast= 3.37D-02 DXMaxT set to 2.53D+00 ITU= 1 1 1 0 1 0 1 0 1 0 0 1 0 -1 1 0 0 1 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00378 0.00874 0.01672 0.02170 Eigenvalues --- 0.03410 0.03462 0.04386 0.04796 0.05177 Eigenvalues --- 0.05683 0.05712 0.06305 0.07643 0.08158 Eigenvalues --- 0.08507 0.09607 0.09763 0.10212 0.11919 Eigenvalues --- 0.12329 0.13090 0.15868 0.16251 0.17850 Eigenvalues --- 0.19202 0.29139 0.30030 0.31016 0.31776 Eigenvalues --- 0.32609 0.32895 0.33003 0.33158 0.33500 Eigenvalues --- 0.33980 0.35090 0.37310 0.39412 0.44306 Eigenvalues --- 0.55061 0.64443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.56625837D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39960 -0.38015 -0.02542 0.02312 -0.01714 Iteration 1 RMS(Cart)= 0.00075042 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09347 0.00001 0.00000 0.00012 0.00012 2.09359 R2 2.09882 -0.00005 -0.00014 -0.00017 -0.00031 2.09851 R3 2.83638 -0.00008 0.00009 -0.00019 -0.00010 2.83629 R4 2.90454 0.00005 0.00014 0.00006 0.00021 2.90475 R5 2.05733 -0.00009 -0.00021 -0.00012 -0.00033 2.05700 R6 2.52643 0.00004 -0.00013 0.00025 0.00012 2.52655 R7 2.05690 0.00002 -0.00012 0.00011 0.00000 2.05690 R8 2.83593 0.00009 0.00029 -0.00006 0.00023 2.83616 R9 2.09881 -0.00005 -0.00017 -0.00011 -0.00028 2.09854 R10 2.09314 0.00010 0.00024 0.00011 0.00036 2.09349 R11 2.90484 0.00001 0.00014 -0.00011 0.00003 2.90486 R12 2.09217 -0.00003 -0.00005 -0.00014 -0.00019 2.09198 R13 2.08754 0.00004 0.00014 0.00003 0.00017 2.08771 R14 2.89994 0.00003 -0.00015 0.00020 0.00004 2.89999 R15 2.09227 -0.00006 -0.00010 -0.00011 -0.00022 2.09205 R16 2.08747 0.00005 0.00010 0.00008 0.00018 2.08765 A1 1.84882 0.00001 0.00013 0.00009 0.00022 1.84903 A2 1.92084 -0.00002 -0.00044 0.00010 -0.00035 1.92050 A3 1.91493 0.00000 -0.00032 0.00007 -0.00025 1.91468 A4 1.89492 0.00002 0.00054 0.00000 0.00053 1.89545 A5 1.91682 -0.00002 0.00004 -0.00006 -0.00002 1.91680 A6 1.96388 0.00002 0.00007 -0.00019 -0.00010 1.96378 A7 2.00576 0.00000 0.00016 -0.00015 0.00001 2.00577 A8 2.15399 -0.00002 -0.00022 0.00010 -0.00011 2.15388 A9 2.12330 0.00002 0.00007 0.00005 0.00012 2.12342 A10 2.12355 -0.00002 -0.00008 0.00006 -0.00002 2.12353 A11 2.15352 0.00002 0.00008 0.00009 0.00017 2.15369 A12 2.00598 0.00000 0.00001 -0.00014 -0.00013 2.00585 A13 1.89513 0.00001 0.00018 0.00006 0.00025 1.89538 A14 1.92117 -0.00001 -0.00040 -0.00012 -0.00051 1.92066 A15 1.96362 -0.00001 0.00008 -0.00003 0.00003 1.96365 A16 1.84912 -0.00001 0.00015 -0.00005 0.00009 1.84921 A17 1.91671 0.00000 0.00005 0.00002 0.00007 1.91678 A18 1.91450 0.00002 -0.00005 0.00012 0.00007 1.91458 A19 1.91216 -0.00001 0.00004 -0.00022 -0.00019 1.91197 A20 1.92184 -0.00003 -0.00022 -0.00016 -0.00039 1.92144 A21 1.93517 0.00002 -0.00025 0.00016 -0.00008 1.93510 A22 1.85533 0.00002 0.00024 0.00024 0.00049 1.85582 A23 1.91317 -0.00001 0.00027 -0.00021 0.00006 1.91323 A24 1.92450 0.00001 -0.00005 0.00019 0.00013 1.92463 A25 1.93534 -0.00003 -0.00015 -0.00008 -0.00024 1.93510 A26 1.91168 0.00002 0.00019 -0.00002 0.00018 1.91186 A27 1.92123 0.00002 -0.00009 0.00019 0.00009 1.92133 A28 1.91297 0.00000 0.00000 0.00003 0.00003 1.91300 A29 1.92478 0.00001 -0.00005 0.00001 -0.00003 1.92474 A30 1.85618 -0.00001 0.00012 -0.00013 -0.00002 1.85616 D1 0.73805 0.00001 0.00049 0.00037 0.00085 0.73890 D2 -2.42081 0.00003 0.00117 0.00081 0.00198 -2.41883 D3 -1.27821 0.00000 0.00027 0.00021 0.00048 -1.27773 D4 1.84612 0.00002 0.00095 0.00066 0.00161 1.84772 D5 2.87953 0.00000 -0.00020 0.00041 0.00020 2.87973 D6 -0.27933 0.00003 0.00048 0.00085 0.00133 -0.27800 D7 0.80207 0.00000 -0.00040 0.00021 -0.00019 0.80188 D8 -1.23252 0.00000 -0.00059 0.00014 -0.00044 -1.23297 D9 2.91599 0.00000 -0.00020 -0.00009 -0.00029 2.91571 D10 2.82749 0.00000 -0.00041 0.00032 -0.00009 2.82740 D11 0.79290 0.00000 -0.00060 0.00026 -0.00034 0.79256 D12 -1.34177 0.00000 -0.00020 0.00002 -0.00019 -1.34195 D13 -1.34273 0.00002 0.00036 0.00015 0.00051 -1.34222 D14 2.90586 0.00001 0.00017 0.00009 0.00026 2.90612 D15 0.77120 0.00001 0.00056 -0.00015 0.00041 0.77161 D16 -3.13095 -0.00003 -0.00112 -0.00051 -0.00162 -3.13257 D17 0.02901 -0.00004 -0.00148 -0.00122 -0.00271 0.02630 D18 -0.00775 0.00000 -0.00039 -0.00003 -0.00042 -0.00818 D19 -3.13098 -0.00001 -0.00075 -0.00075 -0.00151 -3.13249 D20 1.84425 0.00001 0.00156 0.00088 0.00245 1.84669 D21 -2.42201 0.00000 0.00162 0.00079 0.00241 -2.41960 D22 -0.28103 0.00002 0.00132 0.00083 0.00216 -0.27888 D23 -1.28011 0.00000 0.00122 0.00021 0.00143 -1.27868 D24 0.73682 -0.00001 0.00128 0.00012 0.00140 0.73821 D25 2.87779 0.00001 0.00098 0.00016 0.00114 2.87894 D26 0.77301 -0.00001 -0.00027 -0.00025 -0.00052 0.77249 D27 -1.34046 0.00000 -0.00030 -0.00022 -0.00053 -1.34099 D28 2.90773 -0.00001 -0.00050 -0.00016 -0.00067 2.90707 D29 -1.33997 -0.00001 -0.00059 -0.00032 -0.00091 -1.34088 D30 2.82974 0.00000 -0.00062 -0.00030 -0.00092 2.82883 D31 0.79475 -0.00001 -0.00082 -0.00024 -0.00106 0.79370 D32 2.91774 -0.00001 -0.00077 -0.00034 -0.00111 2.91663 D33 0.80426 0.00000 -0.00080 -0.00031 -0.00111 0.80315 D34 -1.23073 -0.00001 -0.00100 -0.00025 -0.00125 -1.23198 D35 -1.03488 -0.00001 -0.00051 -0.00019 -0.00069 -1.03557 D36 1.07784 -0.00001 -0.00036 -0.00024 -0.00060 1.07723 D37 3.11565 -0.00002 -0.00025 -0.00037 -0.00062 3.11503 D38 1.07845 -0.00001 -0.00044 -0.00050 -0.00094 1.07752 D39 -3.09202 -0.00001 -0.00030 -0.00055 -0.00085 -3.09287 D40 -1.05420 -0.00002 -0.00019 -0.00068 -0.00087 -1.05507 D41 3.11519 0.00001 -0.00002 -0.00021 -0.00023 3.11496 D42 -1.05528 0.00002 0.00013 -0.00027 -0.00014 -1.05542 D43 0.98254 0.00001 0.00024 -0.00040 -0.00016 0.98238 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004246 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-3.345485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992245 1.747819 -0.426050 2 1 0 -0.071733 1.824993 0.185585 3 1 0 -0.653534 1.703509 -1.482691 4 6 0 -1.834795 2.976575 -0.244500 5 1 0 -1.282429 3.914503 -0.237052 6 6 0 -3.165508 2.944766 -0.119010 7 1 0 -3.749898 3.854879 0.003219 8 6 0 -3.964565 1.674348 -0.112736 9 1 0 -4.298035 1.470836 0.926777 10 1 0 -4.889072 1.804295 -0.709130 11 6 0 -1.747036 0.458067 -0.066054 12 1 0 -1.798152 0.353821 1.034869 13 1 0 -1.191743 -0.422444 -0.436005 14 6 0 -3.166700 0.474655 -0.648546 15 1 0 -3.114455 0.528237 -1.753079 16 1 0 -3.690589 -0.467577 -0.407329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107879 0.000000 3 H 1.110486 1.770987 0.000000 4 C 1.500898 2.149303 2.132884 0.000000 5 H 2.194185 2.451624 2.614502 1.088518 0.000000 6 C 2.500005 3.304257 3.116144 1.336995 2.121393 7 H 3.496944 4.205067 4.052628 2.121414 2.479856 8 C 2.989691 3.907151 3.583373 2.499816 3.496799 9 H 3.582611 4.305394 4.375164 3.115556 4.052146 10 H 3.907503 4.899765 4.306778 3.304350 4.205200 11 C 1.537129 2.176798 2.180306 2.526347 3.491712 12 H 2.174167 2.422014 3.077323 2.918385 3.816047 13 H 2.179435 2.586845 2.429999 3.464610 4.342455 14 C 2.529566 3.478219 2.919227 2.863011 3.943648 15 H 2.784271 3.833817 2.740531 3.147651 4.137809 16 H 3.491330 4.324758 3.885064 3.915695 5.003084 6 7 8 9 10 6 C 0.000000 7 H 1.088466 0.000000 8 C 1.500832 2.194139 0.000000 9 H 2.132782 2.614780 1.110498 0.000000 10 H 2.149323 2.451541 1.107829 1.771076 0.000000 11 C 2.863309 3.943931 2.529615 2.918734 3.478256 12 H 3.148666 4.138964 2.784625 2.740223 3.833953 13 H 3.915908 5.003255 3.491358 3.884679 4.324720 14 C 2.526234 3.491538 1.537187 2.180353 2.176736 15 H 2.917602 3.815091 2.174163 3.077497 2.422276 16 H 3.464523 4.342314 2.179378 2.430283 2.586281 11 12 13 14 15 11 C 0.000000 12 H 1.107029 0.000000 13 H 1.104768 1.770251 0.000000 14 C 1.534607 2.172882 2.179544 0.000000 15 H 2.172743 3.087998 2.517002 1.107065 0.000000 16 H 2.179605 2.517131 2.499417 1.104738 1.770485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.490420 0.055699 -0.114276 2 1 0 2.394328 0.160597 0.517659 3 1 0 1.858336 -0.068123 -1.154702 4 6 0 0.665670 1.307710 -0.043925 5 1 0 1.234683 2.234738 -0.085353 6 6 0 -0.668446 1.306438 0.043762 7 1 0 -1.239325 2.232271 0.084846 8 6 0 -1.490489 0.052759 0.114674 9 1 0 -1.857215 -0.071883 1.155435 10 1 0 -2.395031 0.155579 -0.516608 11 6 0 0.702150 -1.193172 0.312007 12 1 0 0.617679 -1.219093 1.415503 13 1 0 1.251574 -2.106382 0.020984 14 6 0 -0.699737 -1.194386 -0.312275 15 1 0 -0.614961 -1.219269 -1.415810 16 1 0 -1.247477 -2.108727 -0.021749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111146 4.5414788 2.5448247 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4420458640 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000066 0.000788 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.618504559682E-02 A.U. after 9 cycles NFock= 8 Conv=0.21D-08 -V/T= 0.9997 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 -0.000011023 0.000043849 0.000015010 2 1 -0.000004166 -0.000003953 -0.000000908 3 1 0.000003470 0.000002609 0.000000442 4 6 -0.000017594 -0.000008315 -0.000007596 5 1 -0.000007455 -0.000005583 -0.000006579 6 6 0.000061608 -0.000018687 0.000003109 7 1 0.000000617 0.000016027 0.000005884 8 6 0.000020906 -0.000013921 -0.000006803 9 1 -0.000014158 -0.000002574 -0.000008392 10 1 -0.000016513 0.000004593 -0.000001296 11 6 0.000017416 -0.000030522 -0.000021223 12 1 -0.000013448 0.000012045 0.000003234 13 1 -0.000005037 0.000006476 -0.000000723 14 6 -0.000018204 0.000010262 0.000024048 15 1 -0.000007370 -0.000006652 0.000012252 16 1 0.000010950 -0.000005652 -0.000010460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061608 RMS 0.000015942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042661 RMS 0.000008445 Search for a local minimum. Step number 32 out of a maximum of 99 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 27 28 29 30 31 32 DE= -4.31D-07 DEPred=-3.35D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 7.62D-03 DXMaxT set to 2.53D+00 ITU= 0 1 1 1 0 1 0 1 0 1 0 0 1 0 -1 1 0 0 1 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00127 0.00357 0.00777 0.01658 0.02176 Eigenvalues --- 0.03421 0.03457 0.04336 0.04803 0.05246 Eigenvalues --- 0.05651 0.05735 0.06301 0.07641 0.08202 Eigenvalues --- 0.08472 0.09413 0.09753 0.10200 0.11922 Eigenvalues --- 0.12334 0.13059 0.15727 0.16284 0.17770 Eigenvalues --- 0.19345 0.29129 0.29795 0.30826 0.31810 Eigenvalues --- 0.32578 0.32923 0.32989 0.33192 0.33454 Eigenvalues --- 0.33870 0.35366 0.37151 0.38728 0.43997 Eigenvalues --- 0.54790 0.64997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.34997748D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23617 -0.27230 0.03039 0.00648 -0.00074 Iteration 1 RMS(Cart)= 0.00030829 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09359 0.00000 0.00003 -0.00003 0.00000 2.09359 R2 2.09851 0.00000 -0.00006 0.00004 -0.00002 2.09849 R3 2.83629 -0.00003 -0.00003 -0.00006 -0.00008 2.83620 R4 2.90475 0.00002 0.00005 0.00004 0.00009 2.90485 R5 2.05700 -0.00001 -0.00006 0.00002 -0.00004 2.05696 R6 2.52655 -0.00004 0.00003 -0.00011 -0.00008 2.52647 R7 2.05690 0.00001 0.00001 0.00003 0.00004 2.05694 R8 2.83616 0.00002 0.00003 0.00001 0.00004 2.83620 R9 2.09854 0.00000 -0.00005 0.00002 -0.00004 2.09850 R10 2.09349 0.00002 0.00007 0.00001 0.00008 2.09358 R11 2.90486 -0.00001 0.00001 -0.00004 -0.00004 2.90483 R12 2.09198 0.00000 -0.00004 0.00003 -0.00001 2.09197 R13 2.08771 -0.00001 0.00003 -0.00005 -0.00002 2.08768 R14 2.89999 0.00000 0.00004 -0.00005 0.00000 2.89998 R15 2.09205 -0.00001 -0.00005 0.00000 -0.00005 2.09200 R16 2.08765 0.00000 0.00003 -0.00002 0.00001 2.08766 A1 1.84903 0.00000 0.00005 -0.00002 0.00003 1.84906 A2 1.92050 0.00000 -0.00001 0.00000 -0.00001 1.92048 A3 1.91468 0.00000 -0.00001 -0.00007 -0.00008 1.91460 A4 1.89545 0.00000 0.00004 0.00005 0.00009 1.89554 A5 1.91680 0.00000 -0.00002 0.00004 0.00003 1.91682 A6 1.96378 0.00000 -0.00004 0.00000 -0.00004 1.96374 A7 2.00577 0.00000 -0.00002 0.00008 0.00006 2.00583 A8 2.15388 0.00000 -0.00001 -0.00002 -0.00003 2.15385 A9 2.12342 0.00000 0.00003 -0.00006 -0.00003 2.12339 A10 2.12353 -0.00002 -0.00001 -0.00008 -0.00009 2.12344 A11 2.15369 0.00002 0.00005 0.00007 0.00012 2.15381 A12 2.00585 0.00000 -0.00003 0.00000 -0.00003 2.00582 A13 1.89538 0.00000 0.00003 0.00006 0.00009 1.89547 A14 1.92066 0.00000 -0.00009 -0.00005 -0.00014 1.92052 A15 1.96365 -0.00001 0.00003 0.00005 0.00008 1.96373 A16 1.84921 -0.00001 0.00001 -0.00011 -0.00010 1.84911 A17 1.91678 0.00000 0.00001 0.00004 0.00005 1.91682 A18 1.91458 0.00001 0.00002 0.00000 0.00002 1.91459 A19 1.91197 0.00000 -0.00007 -0.00002 -0.00009 1.91188 A20 1.92144 0.00000 -0.00004 0.00004 0.00000 1.92144 A21 1.93510 0.00000 0.00001 0.00006 0.00008 1.93517 A22 1.85582 0.00001 0.00009 0.00009 0.00017 1.85599 A23 1.91323 -0.00001 -0.00005 -0.00012 -0.00016 1.91307 A24 1.92463 0.00000 0.00006 -0.00005 0.00001 1.92463 A25 1.93510 -0.00001 -0.00001 0.00008 0.00007 1.93517 A26 1.91186 0.00000 0.00000 -0.00001 -0.00001 1.91185 A27 1.92133 0.00001 0.00004 0.00007 0.00011 1.92144 A28 1.91300 0.00000 -0.00001 0.00000 -0.00001 1.91299 A29 1.92474 0.00000 0.00000 -0.00008 -0.00008 1.92466 A30 1.85616 -0.00001 -0.00002 -0.00007 -0.00009 1.85607 D1 0.73890 0.00000 0.00001 0.00006 0.00007 0.73897 D2 -2.41883 0.00001 0.00020 0.00002 0.00022 -2.41861 D3 -1.27773 0.00000 -0.00006 0.00006 0.00000 -1.27773 D4 1.84772 0.00001 0.00012 0.00002 0.00014 1.84787 D5 2.87973 0.00000 -0.00004 -0.00003 -0.00007 2.87966 D6 -0.27800 0.00001 0.00014 -0.00007 0.00007 -0.27793 D7 0.80188 0.00001 0.00013 0.00006 0.00019 0.80207 D8 -1.23297 0.00000 0.00009 -0.00006 0.00003 -1.23294 D9 2.91571 0.00000 0.00004 -0.00006 -0.00002 2.91568 D10 2.82740 0.00001 0.00017 0.00002 0.00019 2.82759 D11 0.79256 0.00000 0.00013 -0.00010 0.00003 0.79259 D12 -1.34195 0.00000 0.00008 -0.00010 -0.00003 -1.34198 D13 -1.34222 0.00001 0.00019 0.00011 0.00029 -1.34193 D14 2.90612 0.00000 0.00015 -0.00001 0.00013 2.90625 D15 0.77161 0.00000 0.00009 -0.00001 0.00008 0.77169 D16 -3.13257 0.00000 -0.00027 -0.00007 -0.00034 -3.13291 D17 0.02630 0.00000 -0.00044 -0.00008 -0.00052 0.02578 D18 -0.00818 0.00000 -0.00008 -0.00011 -0.00018 -0.00836 D19 -3.13249 0.00000 -0.00024 -0.00012 -0.00036 -3.13285 D20 1.84669 0.00000 0.00052 0.00043 0.00095 1.84764 D21 -2.41960 0.00000 0.00049 0.00032 0.00081 -2.41879 D22 -0.27888 0.00000 0.00047 0.00031 0.00078 -0.27809 D23 -1.27868 0.00000 0.00036 0.00043 0.00078 -1.27790 D24 0.73821 0.00000 0.00033 0.00031 0.00064 0.73885 D25 2.87894 0.00000 0.00032 0.00030 0.00062 2.87955 D26 0.77249 -0.00001 -0.00025 -0.00038 -0.00063 0.77186 D27 -1.34099 0.00000 -0.00023 -0.00043 -0.00066 -1.34165 D28 2.90707 0.00000 -0.00023 -0.00038 -0.00061 2.90645 D29 -1.34088 -0.00001 -0.00031 -0.00052 -0.00083 -1.34171 D30 2.82883 -0.00001 -0.00029 -0.00057 -0.00086 2.82797 D31 0.79370 0.00000 -0.00029 -0.00052 -0.00081 0.79289 D32 2.91663 0.00000 -0.00033 -0.00041 -0.00075 2.91588 D33 0.80315 0.00000 -0.00031 -0.00046 -0.00077 0.80238 D34 -1.23198 0.00000 -0.00031 -0.00041 -0.00073 -1.23270 D35 -1.03557 0.00001 -0.00002 0.00024 0.00022 -1.03535 D36 1.07723 0.00000 -0.00004 0.00029 0.00025 1.07748 D37 3.11503 0.00000 -0.00007 0.00016 0.00009 3.11512 D38 1.07752 0.00000 -0.00014 0.00019 0.00005 1.07757 D39 -3.09287 0.00000 -0.00015 0.00023 0.00008 -3.09279 D40 -1.05507 -0.00001 -0.00018 0.00010 -0.00008 -1.05515 D41 3.11496 0.00000 -0.00002 0.00019 0.00017 3.11513 D42 -1.05542 0.00000 -0.00004 0.00024 0.00020 -1.05522 D43 0.98238 -0.00001 -0.00006 0.00010 0.00004 0.98241 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-2.996432D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1078 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1048 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1071 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9417 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0364 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.7031 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6015 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.8243 -DE/DX = 0.0 ! ! A6 A(4,1,11) 112.5163 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9221 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4083 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.663 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6694 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.3972 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9267 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.5974 -DE/DX = 0.0 ! ! A14 A(6,8,10) 110.0455 -DE/DX = 0.0 ! ! A15 A(6,8,14) 112.509 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9521 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.8233 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.6972 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.5479 -DE/DX = 0.0 ! ! A20 A(1,11,13) 110.0905 -DE/DX = 0.0 ! ! A21 A(1,11,14) 110.8728 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3305 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.62 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2731 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8729 -DE/DX = 0.0 ! ! A26 A(8,14,15) 109.5415 -DE/DX = 0.0 ! ! A27 A(8,14,16) 110.0838 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6071 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2797 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3502 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 42.3359 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -138.5888 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -73.2085 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 105.8668 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 164.9965 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -15.9282 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 45.9442 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -70.6439 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 167.0576 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 161.9982 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 45.4101 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -76.8883 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -76.9036 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 166.5083 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 44.2099 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.4832 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 1.507 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.4684 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.4782 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 105.8077 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -138.6328 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -15.9784 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -73.263 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 42.2965 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 164.9509 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 44.2604 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -76.8328 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 166.5627 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -76.8269 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 162.0799 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 45.4754 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 167.1106 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 46.0173 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -70.5872 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -59.3338 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 61.7207 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 178.478 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 61.7371 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -177.2083 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4511 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 178.4741 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4713 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 56.2859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992245 1.747819 -0.426050 2 1 0 -0.071733 1.824993 0.185585 3 1 0 -0.653534 1.703509 -1.482691 4 6 0 -1.834795 2.976575 -0.244500 5 1 0 -1.282429 3.914503 -0.237052 6 6 0 -3.165508 2.944766 -0.119010 7 1 0 -3.749898 3.854879 0.003219 8 6 0 -3.964565 1.674348 -0.112736 9 1 0 -4.298035 1.470836 0.926777 10 1 0 -4.889072 1.804295 -0.709130 11 6 0 -1.747036 0.458067 -0.066054 12 1 0 -1.798152 0.353821 1.034869 13 1 0 -1.191743 -0.422444 -0.436005 14 6 0 -3.166700 0.474655 -0.648546 15 1 0 -3.114455 0.528237 -1.753079 16 1 0 -3.690589 -0.467577 -0.407329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107879 0.000000 3 H 1.110486 1.770987 0.000000 4 C 1.500898 2.149303 2.132884 0.000000 5 H 2.194185 2.451624 2.614502 1.088518 0.000000 6 C 2.500005 3.304257 3.116144 1.336995 2.121393 7 H 3.496944 4.205067 4.052628 2.121414 2.479856 8 C 2.989691 3.907151 3.583373 2.499816 3.496799 9 H 3.582611 4.305394 4.375164 3.115556 4.052146 10 H 3.907503 4.899765 4.306778 3.304350 4.205200 11 C 1.537129 2.176798 2.180306 2.526347 3.491712 12 H 2.174167 2.422014 3.077323 2.918385 3.816047 13 H 2.179435 2.586845 2.429999 3.464610 4.342455 14 C 2.529566 3.478219 2.919227 2.863011 3.943648 15 H 2.784271 3.833817 2.740531 3.147651 4.137809 16 H 3.491330 4.324758 3.885064 3.915695 5.003084 6 7 8 9 10 6 C 0.000000 7 H 1.088466 0.000000 8 C 1.500832 2.194139 0.000000 9 H 2.132782 2.614780 1.110498 0.000000 10 H 2.149323 2.451541 1.107829 1.771076 0.000000 11 C 2.863309 3.943931 2.529615 2.918734 3.478256 12 H 3.148666 4.138964 2.784625 2.740223 3.833953 13 H 3.915908 5.003255 3.491358 3.884679 4.324720 14 C 2.526234 3.491538 1.537187 2.180353 2.176736 15 H 2.917602 3.815091 2.174163 3.077497 2.422276 16 H 3.464523 4.342314 2.179378 2.430283 2.586281 11 12 13 14 15 11 C 0.000000 12 H 1.107029 0.000000 13 H 1.104768 1.770251 0.000000 14 C 1.534607 2.172882 2.179544 0.000000 15 H 2.172743 3.087998 2.517002 1.107065 0.000000 16 H 2.179605 2.517131 2.499417 1.104738 1.770485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.490420 0.055699 -0.114276 2 1 0 2.394328 0.160597 0.517659 3 1 0 1.858336 -0.068123 -1.154702 4 6 0 0.665670 1.307710 -0.043925 5 1 0 1.234683 2.234738 -0.085353 6 6 0 -0.668446 1.306438 0.043762 7 1 0 -1.239325 2.232271 0.084846 8 6 0 -1.490489 0.052759 0.114674 9 1 0 -1.857215 -0.071883 1.155435 10 1 0 -2.395031 0.155579 -0.516608 11 6 0 0.702150 -1.193172 0.312007 12 1 0 0.617679 -1.219093 1.415503 13 1 0 1.251574 -2.106382 0.020984 14 6 0 -0.699737 -1.194386 -0.312275 15 1 0 -0.614961 -1.219269 -1.415810 16 1 0 -1.247477 -2.108727 -0.021749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111146 4.5414788 2.5448247 ********************************************************************** 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) Virtual (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 -- -1.07419 -0.94992 -0.94371 -0.78953 -0.76556 Alpha occ. eigenvalues -- -0.64370 -0.61394 -0.55263 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47827 -0.47266 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05573 0.15170 0.15376 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21341 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24681 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94992 -0.94371 -0.78953 -0.76556 1 1 C 1S 0.35173 -0.47038 0.01546 0.37327 0.06234 2 1PX -0.09826 -0.01251 -0.01807 0.14532 0.01394 3 1PY -0.01031 -0.00169 0.18625 0.02920 0.26156 4 1PZ 0.01703 -0.01387 -0.01427 -0.02716 -0.08790 5 2 H 1S 0.12826 -0.22266 0.00459 0.22804 0.01976 6 3 H 1S 0.13933 -0.20673 -0.00101 0.20594 0.06219 7 4 C 1S 0.33872 -0.20403 0.45417 -0.18041 0.25643 8 1PX -0.06320 -0.16404 -0.13788 0.22780 0.18869 9 1PY -0.09567 0.08118 0.05750 -0.17446 0.01242 10 1PZ 0.00418 0.00985 0.00664 -0.01878 -0.04218 11 5 H 1S 0.10636 -0.10292 0.19830 -0.09725 0.18342 12 6 C 1S 0.33875 0.20609 0.45322 -0.18042 -0.25644 13 1PX 0.06337 -0.16323 0.13853 -0.22744 0.18873 14 1PY -0.09557 -0.08127 0.05813 -0.17493 -0.01208 15 1PZ -0.00415 0.00986 -0.00668 0.01889 -0.04220 16 7 H 1S 0.10638 0.10381 0.19782 -0.09726 -0.18345 17 8 C 1S 0.35179 0.47039 0.01330 0.37329 -0.06237 18 1PX 0.09829 -0.01242 0.01778 -0.14535 0.01450 19 1PY -0.01009 0.00253 0.18627 0.02885 -0.26151 20 1PZ -0.01708 -0.01384 0.01433 0.02725 -0.08793 21 9 H 1S 0.13936 0.20666 -0.00197 0.20593 -0.06222 22 10 H 1S 0.12828 0.22266 0.00354 0.22806 -0.01978 23 11 C 1S 0.37252 -0.22729 -0.36293 -0.20711 -0.36619 24 1PX -0.04608 -0.15010 0.06421 0.15541 -0.16488 25 1PY 0.07602 -0.07421 0.06435 0.15998 0.05101 26 1PZ -0.04221 0.00842 0.02666 -0.00492 -0.11796 27 12 H 1S 0.15402 -0.08982 -0.15285 -0.10280 -0.22763 28 13 H 1S 0.13759 -0.11193 -0.18025 -0.12504 -0.22125 29 14 C 1S 0.37254 0.22558 -0.36394 -0.20707 0.36625 30 1PX 0.04593 -0.15053 -0.06365 -0.15576 -0.16472 31 1PY 0.07611 0.07418 0.06389 0.15964 -0.05126 32 1PZ 0.04224 0.00834 -0.02670 0.00502 -0.11793 33 15 H 1S 0.15405 0.08909 -0.15322 -0.10278 0.22760 34 16 H 1S 0.13759 0.11110 -0.18075 -0.12498 0.22128 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61394 -0.55263 -0.52877 -0.50813 1 1 C 1S -0.16409 0.00407 0.11728 0.00862 -0.02499 2 1PX -0.11792 0.31390 0.20614 -0.04343 -0.11140 3 1PY 0.16405 0.00015 0.06511 0.06006 0.30151 4 1PZ 0.19078 -0.01221 0.25344 -0.44350 0.10578 5 2 H 1S -0.05866 0.16967 0.28174 -0.20073 -0.01261 6 3 H 1S -0.22962 0.08176 -0.06702 0.28340 -0.13600 7 4 C 1S 0.25457 0.01574 -0.14196 0.00056 0.00382 8 1PX 0.17399 0.18347 -0.06963 0.06658 0.46474 9 1PY 0.10018 0.36194 -0.11032 -0.01697 -0.04147 10 1PZ 0.06533 -0.01103 0.15677 -0.08684 -0.01302 11 5 H 1S 0.23657 0.27343 -0.17105 0.01760 0.16180 12 6 C 1S -0.25453 0.01575 0.14195 0.00074 0.00377 13 1PX 0.17432 -0.18419 -0.06969 -0.06661 -0.46462 14 1PY -0.09981 0.36160 0.11027 -0.01697 -0.04230 15 1PZ 0.06538 0.01089 0.15661 0.08719 0.01318 16 7 H 1S -0.23661 0.27345 0.17100 0.01779 0.16183 17 8 C 1S 0.16409 0.00409 -0.11731 0.00852 -0.02499 18 1PX -0.11748 -0.31392 0.20634 0.04379 0.11054 19 1PY -0.16434 -0.00060 -0.06474 0.06013 0.30168 20 1PZ 0.19094 0.01218 0.25285 0.44389 -0.10563 21 9 H 1S 0.22968 0.08159 0.06678 0.28359 -0.13579 22 10 H 1S 0.05868 0.16978 -0.28152 -0.20105 -0.01267 23 11 C 1S 0.13322 0.01383 -0.12669 -0.00862 0.04567 24 1PX -0.06073 0.12916 -0.14912 -0.20571 -0.30965 25 1PY -0.05485 -0.26595 0.16432 -0.14207 0.02805 26 1PZ 0.29145 0.03631 0.23910 -0.26225 0.05528 27 12 H 1S 0.25365 0.03061 0.11177 -0.17191 0.07824 28 13 H 1S 0.02318 0.19006 -0.25646 0.05746 -0.11955 29 14 C 1S -0.13325 0.01388 0.12674 -0.00848 0.04563 30 1PX -0.06081 -0.12875 -0.14892 0.20594 0.30963 31 1PY 0.05452 -0.26619 -0.16461 -0.14196 0.02868 32 1PZ 0.29151 -0.03630 0.23879 0.26219 -0.05533 33 15 H 1S -0.25368 0.03047 -0.11165 -0.17184 0.07830 34 16 H 1S -0.02317 0.19016 0.25641 0.05761 -0.11961 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47827 -0.47266 -0.41844 -0.41194 1 1 C 1S 0.01589 -0.01660 -0.09649 -0.01737 0.03022 2 1PX -0.04412 -0.01453 0.45967 -0.16587 -0.29140 3 1PY -0.32324 -0.09611 0.00681 -0.00897 -0.07733 4 1PZ -0.03161 0.35513 -0.04867 -0.24083 0.11440 5 2 H 1S -0.05397 0.12942 0.21899 -0.23881 -0.13777 6 3 H 1S 0.04730 -0.25435 0.09920 0.14029 -0.15105 7 4 C 1S -0.07100 0.03467 -0.04231 0.00505 0.02504 8 1PX 0.04322 0.03510 -0.00556 0.11798 0.23188 9 1PY 0.33635 0.07449 0.28163 -0.00736 -0.03026 10 1PZ -0.00847 0.26865 -0.01410 -0.06574 0.00285 11 5 H 1S 0.19548 0.07689 0.16572 0.05345 0.10181 12 6 C 1S -0.07107 -0.03474 0.04213 0.00501 0.02505 13 1PX -0.04389 0.03550 -0.00519 -0.11794 -0.23184 14 1PY 0.33674 -0.07406 -0.28104 -0.00756 -0.03128 15 1PZ 0.00822 0.26864 -0.01398 0.06567 -0.00272 16 7 H 1S 0.19575 -0.07687 -0.16533 0.05343 0.10141 17 8 C 1S 0.01574 0.01659 0.09647 -0.01743 0.03026 18 1PX 0.04401 -0.01487 0.45972 0.16580 0.29170 19 1PY -0.32314 0.09593 -0.00631 -0.00840 -0.07622 20 1PZ 0.03170 0.35498 -0.04874 0.24081 -0.11446 21 9 H 1S 0.04753 0.25435 -0.09894 0.14041 -0.15098 22 10 H 1S -0.05357 -0.12913 -0.21919 -0.23868 -0.13792 23 11 C 1S 0.06608 -0.01057 -0.04022 -0.03227 0.00497 24 1PX -0.09594 0.15585 -0.00835 0.27589 0.36275 25 1PY 0.39123 0.03137 -0.28839 0.04239 0.00680 26 1PZ -0.08574 -0.31712 0.03481 0.39034 -0.24425 27 12 H 1S -0.02934 -0.24694 0.01088 0.29105 -0.23020 28 13 H 1S -0.23264 0.09867 0.15528 -0.01682 0.20808 29 14 C 1S 0.06601 0.01057 0.04032 -0.03223 0.00494 30 1PX 0.09518 0.15579 -0.00869 -0.27596 -0.36273 31 1PY 0.39083 -0.03094 0.28907 0.04165 0.00567 32 1PZ 0.08594 -0.31739 0.03475 -0.39030 0.24421 33 15 H 1S -0.02928 0.24713 -0.01060 0.29101 -0.23022 34 16 H 1S -0.23233 -0.09865 -0.15581 -0.01648 0.20827 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05573 0.15170 0.15376 1 1 C 1S -0.00212 -0.00036 0.00797 -0.01828 -0.11427 2 1PX 0.00776 -0.01549 -0.00957 0.01556 0.23296 3 1PY -0.38128 -0.00584 -0.01541 0.47113 0.17856 4 1PZ -0.03465 -0.21400 -0.01015 -0.06401 -0.06455 5 2 H 1S -0.04332 -0.13316 -0.08197 -0.01032 -0.13892 6 3 H 1S 0.06530 0.18919 0.11215 0.00764 -0.03374 7 4 C 1S -0.00565 0.00024 0.00091 -0.09792 0.01292 8 1PX -0.02714 0.03979 0.04905 -0.10187 0.11236 9 1PY 0.33263 0.00751 -0.00012 0.27055 -0.02503 10 1PZ -0.03169 0.62644 0.68992 0.03738 0.00054 11 5 H 1S 0.24158 0.00373 0.00205 -0.15857 -0.07923 12 6 C 1S 0.00563 -0.00024 0.00092 -0.09775 -0.01345 13 1PX -0.02621 0.03984 -0.04906 0.10065 0.11287 14 1PY -0.33270 -0.00718 -0.00049 0.27051 0.02685 15 1PZ -0.03155 0.62645 -0.68991 -0.03752 0.00038 16 7 H 1S -0.24172 -0.00374 0.00205 -0.15906 0.07821 17 8 C 1S 0.00208 0.00034 0.00799 -0.01901 0.11407 18 1PX 0.00650 -0.01556 0.00962 -0.01806 0.23304 19 1PY 0.38149 0.00576 -0.01543 0.47215 -0.17510 20 1PZ -0.03465 -0.21397 0.01014 0.06441 -0.06424 21 9 H 1S -0.06523 -0.18922 0.11217 0.00745 0.03364 22 10 H 1S 0.04357 0.13306 -0.08189 -0.01120 0.13885 23 11 C 1S 0.01658 -0.00368 -0.02056 0.11131 -0.05618 24 1PX 0.00432 -0.04033 -0.01797 0.12910 0.54903 25 1PY 0.33756 -0.03798 -0.03034 0.30772 0.19423 26 1PZ 0.04209 0.04007 0.01117 -0.08411 0.09573 27 12 H 1S 0.03876 0.04046 0.00444 0.00862 -0.00163 28 13 H 1S -0.24263 0.00109 -0.00178 0.14640 -0.07952 29 14 C 1S -0.01653 0.00374 -0.02061 0.11095 0.05695 30 1PX 0.00566 -0.04041 0.01810 -0.13313 0.54852 31 1PY -0.33763 0.03804 -0.03040 0.30863 -0.19122 32 1PZ 0.04185 0.04004 -0.01121 0.08369 0.09627 33 15 H 1S -0.03869 -0.04041 0.00443 0.00861 0.00172 34 16 H 1S 0.24237 -0.00118 -0.00175 0.14589 0.08038 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17364 0.18256 0.20905 0.21341 1 1 C 1S -0.01087 0.25468 0.14209 0.01940 0.01419 2 1PX -0.04489 -0.40687 -0.26222 -0.17459 -0.15879 3 1PY 0.43485 0.04244 0.12494 -0.05014 -0.01451 4 1PZ -0.08142 0.14273 0.14938 -0.26861 -0.38501 5 2 H 1S 0.07370 0.06463 -0.00764 0.29098 0.34236 6 3 H 1S -0.00836 0.10251 0.16316 -0.22952 -0.33388 7 4 C 1S -0.17073 -0.16410 -0.10557 0.05478 -0.03650 8 1PX -0.18017 -0.12834 -0.29066 -0.17648 -0.01710 9 1PY 0.22527 0.28663 0.15638 -0.03095 0.01974 10 1PZ 0.02106 -0.02404 0.00922 0.03886 0.08681 11 5 H 1S 0.05041 -0.05818 0.13512 0.07790 0.02197 12 6 C 1S 0.17001 -0.16481 0.10544 -0.05485 -0.03586 13 1PX -0.17913 0.12884 -0.29024 -0.17651 0.01854 14 1PY -0.22441 0.28796 -0.15686 0.03089 0.01938 15 1PZ 0.02132 0.02385 0.00927 0.03833 -0.08707 16 7 H 1S -0.05063 -0.05789 -0.13505 -0.07805 0.02254 17 8 C 1S 0.01197 0.25469 -0.14191 -0.01925 0.01424 18 1PX -0.04219 0.40710 -0.26162 -0.17404 0.15998 19 1PY -0.43479 0.04522 -0.12550 0.04974 -0.01442 20 1PZ -0.08197 -0.14280 0.14947 -0.26634 0.38649 21 9 H 1S 0.00877 0.10263 -0.16313 0.22760 -0.33524 22 10 H 1S -0.07336 0.06503 0.00762 -0.28911 0.34401 23 11 C 1S 0.20406 -0.12901 -0.19106 -0.10854 -0.02791 24 1PX -0.07873 -0.12059 0.18690 0.21489 0.07743 25 1PY 0.25342 -0.23994 -0.08562 -0.21064 -0.07266 26 1PZ -0.23601 0.11106 0.29508 -0.10345 -0.15159 27 12 H 1S 0.11186 -0.04010 -0.18310 0.22394 0.18662 28 13 H 1S 0.03372 -0.01110 0.09414 -0.23247 -0.12250 29 14 C 1S -0.20462 -0.12814 0.19089 0.10855 -0.02860 30 1PX -0.07770 0.12152 0.18681 0.21377 -0.07864 31 1PY -0.25451 -0.23866 0.08569 0.21037 -0.07401 32 1PZ -0.23666 -0.11027 0.29510 -0.10202 0.15226 33 15 H 1S -0.11201 -0.03975 0.18316 -0.22256 0.18807 34 16 H 1S -0.03380 -0.01090 -0.09407 0.23111 -0.12378 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22836 0.23396 0.23762 1 1 C 1S -0.12638 0.04616 -0.28330 -0.06886 -0.03516 2 1PX -0.11457 0.02561 -0.01736 -0.02592 -0.19954 3 1PY -0.02115 0.04440 -0.01987 0.15806 0.03640 4 1PZ -0.08115 0.31902 0.08103 0.14705 -0.01499 5 2 H 1S 0.21526 -0.23398 0.16106 -0.03301 0.16161 6 3 H 1S 0.03790 0.25069 0.25784 0.18216 0.06422 7 4 C 1S -0.14883 -0.04793 0.43918 -0.23758 -0.07831 8 1PX -0.10279 -0.01344 -0.26853 -0.19632 0.32156 9 1PY -0.16011 0.02595 0.01138 -0.16173 0.32277 10 1PZ 0.02449 -0.02543 0.01016 -0.01094 -0.01675 11 5 H 1S 0.28715 0.02401 -0.21016 0.36717 -0.32521 12 6 C 1S -0.14900 0.04758 -0.43903 -0.23781 0.07804 13 1PX 0.10279 -0.01311 -0.26866 0.19600 0.32239 14 1PY -0.15962 -0.02622 -0.01168 -0.16038 -0.32251 15 1PZ -0.02435 -0.02542 0.01013 0.01105 -0.01653 16 7 H 1S 0.28691 -0.02345 0.20984 0.36638 0.32576 17 8 C 1S -0.12624 -0.04619 0.28312 -0.06859 0.03442 18 1PX 0.11453 0.02598 -0.01705 0.02595 -0.19923 19 1PY -0.02078 -0.04417 0.01980 0.15820 -0.03666 20 1PZ 0.08053 0.31892 0.08118 -0.14724 -0.01559 21 9 H 1S 0.03825 -0.25059 -0.25778 0.18227 -0.06309 22 10 H 1S 0.21477 0.23398 -0.16068 -0.03293 -0.16142 23 11 C 1S -0.12873 -0.01841 0.05141 0.03219 0.14557 24 1PX -0.14956 0.07374 0.01639 0.13678 0.04023 25 1PY 0.21180 -0.23731 0.08442 -0.07529 -0.14667 26 1PZ 0.18876 -0.25276 -0.02717 -0.23800 0.06342 27 12 H 1S -0.12408 0.26836 -0.01006 0.19515 -0.14810 28 13 H 1S 0.37420 -0.27138 0.00170 -0.19414 -0.19199 29 14 C 1S -0.12861 0.01839 -0.05141 0.03212 -0.14571 30 1PX 0.14947 0.07325 0.01649 -0.13685 0.03974 31 1PY 0.21226 0.23762 -0.08442 -0.07629 0.14672 32 1PZ -0.18868 -0.25250 -0.02714 0.23814 0.06404 33 15 H 1S -0.12429 -0.26826 0.01015 0.19541 0.14860 34 16 H 1S 0.37436 0.27136 -0.00178 -0.19465 0.19186 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24681 1 1 C 1S 0.37867 0.10733 0.07046 -0.30935 2 1PX 0.18794 -0.06610 0.03362 -0.17644 3 1PY 0.04383 -0.05299 -0.08486 -0.02582 4 1PZ -0.09197 0.01180 0.09180 0.05252 5 2 H 1S -0.30958 -0.03034 -0.10610 0.25758 6 3 H 1S -0.34370 -0.04452 -0.00553 0.25727 7 4 C 1S -0.14751 0.06177 0.05005 -0.23627 8 1PX -0.14464 0.09692 0.04275 0.23033 9 1PY -0.02922 0.23161 0.03684 -0.20080 10 1PZ 0.02340 -0.01043 -0.02337 -0.01834 11 5 H 1S 0.18894 -0.24423 -0.07391 0.18782 12 6 C 1S -0.14788 -0.06199 0.04969 0.23639 13 1PX 0.14491 0.09755 -0.04311 0.22985 14 1PY -0.02951 -0.23164 0.03650 0.20133 15 1PZ -0.02340 -0.01037 0.02339 -0.01841 16 7 H 1S 0.18972 0.24461 -0.07363 -0.18799 17 8 C 1S 0.37882 -0.10758 0.07003 0.30961 18 1PX -0.18822 -0.06613 -0.03321 -0.17662 19 1PY 0.04341 0.05301 -0.08488 0.02530 20 1PZ 0.09196 0.01179 -0.09184 0.05253 21 9 H 1S -0.34374 0.04476 -0.00515 -0.25742 22 10 H 1S -0.30998 0.03051 -0.10571 -0.25793 23 11 C 1S -0.00615 -0.38444 -0.36169 -0.11626 24 1PX -0.05947 -0.00728 -0.12263 0.05358 25 1PY -0.01836 0.10881 0.09227 0.10929 26 1PZ 0.08645 -0.07670 -0.25050 -0.03908 27 12 H 1S -0.05742 0.31194 0.41666 0.10842 28 13 H 1S 0.04477 0.29711 0.25486 0.10312 29 14 C 1S -0.00636 0.38474 -0.36147 0.11587 30 1PX 0.05956 -0.00725 0.12230 0.05397 31 1PY -0.01804 -0.10883 0.09230 -0.10905 32 1PZ -0.08638 -0.07676 0.25044 -0.03895 33 15 H 1S -0.05724 -0.31213 0.41641 -0.10804 34 16 H 1S 0.04501 -0.29744 0.25470 -0.10281 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08177 2 1PX 0.04523 1.05372 3 1PY -0.00924 0.00685 0.98993 4 1PZ -0.01067 0.02099 0.01998 1.13076 5 2 H 1S 0.50840 0.66907 0.08242 0.50373 0.86747 6 3 H 1S 0.50234 0.25401 -0.10151 -0.79628 0.02183 7 4 C 1S 0.23079 -0.28274 0.39290 0.03087 -0.00584 8 1PX 0.21646 -0.15679 0.34631 0.03047 0.00457 9 1PY -0.37374 0.38525 -0.46586 -0.04553 0.00488 10 1PZ -0.01533 0.02503 -0.02600 0.14616 0.02944 11 5 H 1S -0.02031 0.01857 -0.02247 -0.00531 -0.00879 12 6 C 1S 0.00064 0.00969 -0.00126 0.00112 0.02909 13 1PX -0.00823 0.02028 -0.02485 -0.00460 0.03371 14 1PY 0.00950 0.00431 0.01300 0.00012 0.00074 15 1PZ 0.00394 -0.01089 -0.00430 -0.07086 -0.08183 16 7 H 1S 0.04599 -0.05116 0.06764 0.00575 -0.00800 17 8 C 1S -0.01992 0.02068 -0.00820 -0.00413 0.00648 18 1PX -0.02066 0.02055 -0.00831 -0.00450 0.00512 19 1PY -0.00825 0.00841 -0.02740 0.00056 -0.00095 20 1PZ 0.00415 -0.00452 -0.00056 0.00469 0.00316 21 9 H 1S 0.00073 -0.00045 0.00325 0.00865 0.01106 22 10 H 1S 0.00648 -0.00512 -0.00096 -0.00316 -0.00071 23 11 C 1S 0.20020 -0.24352 -0.34607 0.11790 -0.00941 24 1PX 0.20992 -0.13350 -0.33446 0.12099 0.00299 25 1PY 0.36617 -0.35986 -0.45981 0.18557 -0.00845 26 1PZ -0.12917 0.12655 0.19246 0.00724 0.00448 27 12 H 1S 0.00030 0.00098 0.00636 -0.00802 -0.01283 28 13 H 1S -0.01011 0.01047 0.00311 -0.00169 0.00502 29 14 C 1S -0.00373 0.00567 0.00299 0.00951 0.03355 30 1PX -0.00561 0.01579 0.01826 0.00457 0.05798 31 1PY -0.00608 -0.00742 0.01372 -0.01158 -0.00128 32 1PZ 0.01209 0.00724 -0.00461 0.00091 0.01730 33 15 H 1S -0.00902 0.00385 0.01297 -0.00689 0.00579 34 16 H 1S 0.03533 -0.03323 -0.05113 0.01382 -0.01137 6 7 8 9 10 6 3 H 1S 0.86094 7 4 C 1S -0.00015 1.10975 8 1PX -0.00175 0.04112 0.99950 9 1PY 0.00214 0.04522 0.03497 1.02904 10 1PZ -0.04107 -0.00065 -0.00120 -0.00289 1.01835 11 5 H 1S 0.00898 0.56867 0.41723 0.68340 -0.03010 12 6 C 1S 0.01568 0.32664 -0.50993 -0.02100 0.03218 13 1PX 0.02780 0.50999 -0.59500 -0.00911 0.10615 14 1PY 0.00031 -0.02001 0.00770 0.13178 -0.00110 15 1PZ 0.10742 -0.03218 0.10613 0.00165 0.96766 16 7 H 1S -0.00384 -0.01954 0.01720 0.00674 -0.00172 17 8 C 1S 0.00073 0.00064 0.00821 0.00951 -0.00395 18 1PX 0.00044 -0.00968 0.02023 -0.00432 -0.01090 19 1PY 0.00324 -0.00127 0.02485 0.01304 0.00426 20 1PZ -0.00864 -0.00112 -0.00460 -0.00016 -0.07085 21 9 H 1S -0.01258 0.01566 -0.02777 0.00022 -0.10746 22 10 H 1S 0.01105 0.02911 -0.03374 0.00070 0.08176 23 11 C 1S 0.00228 -0.00004 0.00430 0.00579 0.00312 24 1PX -0.00767 0.00663 0.01039 0.01064 -0.00757 25 1PY -0.00111 -0.00627 -0.01222 0.01736 0.00773 26 1PZ 0.00845 -0.00627 -0.00396 -0.00014 -0.00844 27 12 H 1S 0.06111 -0.00161 -0.00379 0.00190 -0.00795 28 13 H 1S -0.01439 0.03628 0.02951 -0.04839 0.00418 29 14 C 1S -0.00161 -0.02270 0.00738 0.01466 0.01533 30 1PX -0.00450 -0.00671 -0.02204 0.01602 -0.01373 31 1PY 0.00536 -0.01596 0.01599 0.00097 0.01879 32 1PZ 0.00143 -0.01130 0.00227 0.01016 0.00685 33 15 H 1S 0.01039 0.00057 -0.00332 -0.00146 -0.00953 34 16 H 1S 0.00232 0.00968 -0.00075 -0.00546 -0.00492 11 12 13 14 15 11 5 H 1S 0.86798 12 6 C 1S -0.01954 1.10973 13 1PX -0.01721 -0.04121 0.99965 14 1PY 0.00670 0.04515 -0.03502 1.02891 15 1PZ 0.00172 0.00063 -0.00119 0.00289 1.01836 16 7 H 1S -0.01712 0.56870 -0.41858 0.68255 0.02984 17 8 C 1S 0.04600 0.23079 -0.21570 -0.37418 0.01548 18 1PX 0.05101 0.28186 -0.15523 -0.38451 0.02513 19 1PY 0.06774 0.39350 -0.34571 -0.46739 0.02633 20 1PZ -0.00579 -0.03108 0.03056 0.04591 0.14614 21 9 H 1S -0.00383 -0.00014 0.00175 0.00215 0.04108 22 10 H 1S -0.00801 -0.00585 -0.00457 0.00486 -0.02941 23 11 C 1S 0.03288 -0.02269 -0.00742 0.01462 -0.01529 24 1PX 0.03016 0.00672 -0.02195 -0.01605 -0.01365 25 1PY 0.05197 -0.01596 -0.01603 0.00092 -0.01874 26 1PZ -0.01595 0.01128 0.00229 -0.01014 0.00683 27 12 H 1S 0.00234 0.00057 0.00332 -0.00144 0.00952 28 13 H 1S -0.01101 0.00967 0.00076 -0.00544 0.00490 29 14 C 1S 0.00915 -0.00005 -0.00431 0.00577 -0.00312 30 1PX 0.00194 -0.00661 0.01039 -0.01065 -0.00756 31 1PY 0.00383 -0.00629 0.01221 0.01735 -0.00778 32 1PZ 0.00498 0.00628 -0.00397 0.00013 -0.00845 33 15 H 1S -0.00045 -0.00164 0.00381 0.00194 0.00793 34 16 H 1S 0.00893 0.03628 -0.02941 -0.04845 -0.00415 16 17 18 19 20 16 7 H 1S 0.86797 17 8 C 1S -0.02030 1.08177 18 1PX -0.01850 -0.04522 1.05379 19 1PY -0.02250 -0.00934 -0.00673 0.98993 20 1PZ 0.00532 0.01071 0.02108 -0.01995 1.13072 21 9 H 1S 0.00901 0.50234 -0.25314 -0.10210 0.79647 22 10 H 1S -0.00880 0.50844 -0.66962 0.08092 -0.50321 23 11 C 1S 0.00915 -0.00373 -0.00569 0.00298 -0.00953 24 1PX -0.00195 0.00563 0.01582 -0.01825 0.00454 25 1PY 0.00383 -0.00606 0.00742 0.01370 0.01158 26 1PZ -0.00498 -0.01209 0.00723 0.00464 0.00092 27 12 H 1S -0.00045 -0.00903 -0.00388 0.01296 0.00689 28 13 H 1S 0.00894 0.03533 0.03333 -0.05107 -0.01384 29 14 C 1S 0.03287 0.20015 0.24418 -0.34551 -0.11807 30 1PX -0.03026 -0.21062 -0.13488 0.33504 0.12152 31 1PY 0.05190 0.36566 0.36044 -0.45829 -0.18559 32 1PZ 0.01597 0.12935 0.12714 -0.19248 0.00704 33 15 H 1S 0.00236 0.00031 -0.00098 0.00636 0.00802 34 16 H 1S -0.01101 -0.01010 -0.01047 0.00308 0.00171 21 22 23 24 25 21 9 H 1S 0.86092 22 10 H 1S 0.02180 0.86747 23 11 C 1S -0.00165 0.03356 1.08548 24 1PX 0.00453 -0.05798 0.01504 1.00766 25 1PY 0.00536 -0.00137 -0.03551 -0.03970 1.03954 26 1PZ -0.00139 -0.01731 0.02749 -0.02919 0.03515 27 12 H 1S 0.01040 0.00579 0.50642 -0.07859 0.00675 28 13 H 1S 0.00233 -0.01137 0.51234 0.41733 -0.68709 29 14 C 1S 0.00229 -0.00941 0.20061 -0.40141 0.01623 30 1PX 0.00767 -0.00298 0.40137 -0.60093 0.00738 31 1PY -0.00108 -0.00845 0.01691 -0.00856 0.08800 32 1PZ -0.00844 -0.00449 0.18193 -0.31603 0.00226 33 15 H 1S 0.06111 -0.01280 0.00274 0.00587 0.00615 34 16 H 1S -0.01436 0.00498 -0.00980 0.00540 -0.00661 26 27 28 29 30 26 1PZ 1.11259 27 12 H 1S 0.84297 0.86756 28 13 H 1S -0.25537 0.01560 0.87796 29 14 C 1S -0.18187 0.00273 -0.00979 1.08550 30 1PX -0.31595 -0.00589 -0.00537 -0.01500 1.00747 31 1PY -0.00278 0.00614 -0.00663 -0.03555 0.03965 32 1PZ -0.06750 -0.00810 -0.00638 -0.02753 -0.02909 33 15 H 1S 0.00807 0.06391 -0.00651 0.50642 0.07868 34 16 H 1S 0.00639 -0.00650 -0.00376 0.51239 -0.41602 31 32 33 34 31 1PY 1.03974 32 1PZ -0.03522 1.11254 33 15 H 1S 0.00746 -0.84296 0.86754 34 16 H 1S -0.68801 0.25490 0.01555 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08177 2 1PX 0.00000 1.05372 3 1PY 0.00000 0.00000 0.98993 4 1PZ 0.00000 0.00000 0.00000 1.13076 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86747 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86094 7 4 C 1S 0.00000 1.10975 8 1PX 0.00000 0.00000 0.99950 9 1PY 0.00000 0.00000 0.00000 1.02904 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86798 12 6 C 1S 0.00000 1.10973 13 1PX 0.00000 0.00000 0.99965 14 1PY 0.00000 0.00000 0.00000 1.02891 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86797 17 8 C 1S 0.00000 1.08177 18 1PX 0.00000 0.00000 1.05379 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13072 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86092 22 10 H 1S 0.00000 0.86747 23 11 C 1S 0.00000 0.00000 1.08548 24 1PX 0.00000 0.00000 0.00000 1.00766 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03954 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11259 27 12 H 1S 0.00000 0.86756 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08550 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00747 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03974 32 1PZ 0.00000 1.11254 33 15 H 1S 0.00000 0.00000 0.86754 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08177 2 1PX 1.05372 3 1PY 0.98993 4 1PZ 1.13076 5 2 H 1S 0.86747 6 3 H 1S 0.86094 7 4 C 1S 1.10975 8 1PX 0.99950 9 1PY 1.02904 10 1PZ 1.01835 11 5 H 1S 0.86798 12 6 C 1S 1.10973 13 1PX 0.99965 14 1PY 1.02891 15 1PZ 1.01836 16 7 H 1S 0.86797 17 8 C 1S 1.08177 18 1PX 1.05379 19 1PY 0.98993 20 1PZ 1.13072 21 9 H 1S 0.86092 22 10 H 1S 0.86747 23 11 C 1S 1.08548 24 1PX 1.00766 25 1PY 1.03954 26 1PZ 1.11259 27 12 H 1S 0.86756 28 13 H 1S 0.87796 29 14 C 1S 1.08550 30 1PX 1.00747 31 1PY 1.03974 32 1PZ 1.11254 33 15 H 1S 0.86754 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256186 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867467 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156637 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867977 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156655 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 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 H 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 H 0.867967 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256212 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860922 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867473 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867563 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.245249 0.000000 0.000000 15 H 0.000000 0.000000 0.867542 0.000000 16 H 0.000000 0.000000 0.000000 0.877964 Mulliken charges: 1 1 C -0.256186 2 H 0.132533 3 H 0.139059 4 C -0.156637 5 H 0.132023 6 C -0.156655 7 H 0.132033 8 C -0.256212 9 H 0.139078 10 H 0.132527 11 C -0.245278 12 H 0.132437 13 H 0.122036 14 C -0.245249 15 H 0.132458 16 H 0.122036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.024614 6 C -0.024623 8 C 0.015393 11 C 0.009195 14 C 0.009244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.3719 Z= 0.0002 Tot= 0.3719 N-N= 1.464420458640D+02 E-N=-2.509590673395D+02 KE=-2.116771452968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074190 -1.102629 2 O -0.949919 -0.977651 3 O -0.943713 -0.961572 4 O -0.789532 -0.799990 5 O -0.765558 -0.783395 6 O -0.643702 -0.666789 7 O -0.613937 -0.609340 8 O -0.552629 -0.577837 9 O -0.528772 -0.535141 10 O -0.508128 -0.473782 11 O -0.486565 -0.479512 12 O -0.478270 -0.494000 13 O -0.472662 -0.473715 14 O -0.418443 -0.440441 15 O -0.411936 -0.427065 16 O -0.401286 -0.410098 17 O -0.345595 -0.370901 18 V 0.055732 -0.251855 19 V 0.151703 -0.185183 20 V 0.153765 -0.180229 21 V 0.169454 -0.180526 22 V 0.173642 -0.189198 23 V 0.182561 -0.194484 24 V 0.209048 -0.223860 25 V 0.213407 -0.229212 26 V 0.218691 -0.234944 27 V 0.224113 -0.217972 28 V 0.228364 -0.225496 29 V 0.233956 -0.211888 30 V 0.237616 -0.187517 31 V 0.239424 -0.235693 32 V 0.241696 -0.235097 33 V 0.244134 -0.229701 34 V 0.246814 -0.202507 Total kinetic energy from orbitals=-2.116771452968D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C6H10|EM2815|07-Mar-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-0.9922454231,1.7478187742,-0.42604 96939|H,-0.0717330283,1.82499274,0.1855845823|H,-0.6535336909,1.703509 3251,-1.4826909745|C,-1.8347953526,2.9765754941,-0.2444997492|H,-1.282 4288183,3.9145029193,-0.2370520209|C,-3.1655075762,2.9447660301,-0.119 0102067|H,-3.7498975118,3.8548793327,0.0032188519|C,-3.9645653682,1.67 43477908,-0.1127356273|H,-4.2980348507,1.4708362524,0.9267770576|H,-4. 8890716892,1.8042953435,-0.7091301339|C,-1.7470361794,0.458066778,-0.0 660541344|H,-1.7981516738,0.3538206693,1.0348693774|H,-1.1917433752,-0 .4224436236,-0.4360054514|C,-3.16670019,0.4746548918,-0.6485463291|H,- 3.1144552033,0.5282365049,-1.7530793893|H,-3.6905885689,-0.4675765526, -0.4073289286||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=2. 093e-009|RMSF=1.594e-005|Dipole=0.0027231,-0.1459446,-0.0102056|PG=C01 [X(C6H10)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:28:02 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9922454231,1.7478187742,-0.4260496939 H,0,-0.0717330283,1.82499274,0.1855845823 H,0,-0.6535336909,1.7035093251,-1.4826909745 C,0,-1.8347953526,2.9765754941,-0.2444997492 H,0,-1.2824288183,3.9145029193,-0.2370520209 C,0,-3.1655075762,2.9447660301,-0.1190102067 H,0,-3.7498975118,3.8548793327,0.0032188519 C,0,-3.9645653682,1.6743477908,-0.1127356273 H,0,-4.2980348507,1.4708362524,0.9267770576 H,0,-4.8890716892,1.8042953435,-0.7091301339 C,0,-1.7470361794,0.458066778,-0.0660541344 H,0,-1.7981516738,0.3538206693,1.0348693774 H,0,-1.1917433752,-0.4224436236,-0.4360054514 C,0,-3.16670019,0.4746548918,-0.6485463291 H,0,-3.1144552033,0.5282365049,-1.7530793893 H,0,-3.6905885689,-0.4675765526,-0.4073289286 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1105 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.337 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5008 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1105 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1078 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9417 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0364 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.7031 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6015 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.8243 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 112.5163 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9221 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4083 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.663 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.6694 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 123.3972 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.9267 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.5974 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 110.0455 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 112.509 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9521 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.8233 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.6972 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.5479 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 110.0905 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 110.8728 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3305 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.62 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.2731 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 110.8729 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 109.5415 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 110.0838 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6071 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 110.2797 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3502 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 42.3359 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -138.5888 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -73.2085 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 105.8668 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 164.9965 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -15.9282 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 45.9442 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -70.6439 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 167.0576 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 161.9982 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 45.4101 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -76.8883 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -76.9036 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 166.5083 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 44.2099 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -179.4832 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 1.507 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.4684 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -179.4782 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 105.8077 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -138.6328 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -15.9784 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -73.263 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 42.2965 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 164.9509 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 44.2604 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -76.8328 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 166.5627 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -76.8269 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 162.0799 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 45.4754 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 167.1106 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 46.0173 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -70.5872 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -59.3338 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 61.7207 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 178.478 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 61.7371 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -177.2083 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -60.4511 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 178.4741 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -60.4713 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 56.2859 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 -0.992245 1.747819 -0.426050 2 1 0 -0.071733 1.824993 0.185585 3 1 0 -0.653534 1.703509 -1.482691 4 6 0 -1.834795 2.976575 -0.244500 5 1 0 -1.282429 3.914503 -0.237052 6 6 0 -3.165508 2.944766 -0.119010 7 1 0 -3.749898 3.854879 0.003219 8 6 0 -3.964565 1.674348 -0.112736 9 1 0 -4.298035 1.470836 0.926777 10 1 0 -4.889072 1.804295 -0.709130 11 6 0 -1.747036 0.458067 -0.066054 12 1 0 -1.798152 0.353821 1.034869 13 1 0 -1.191743 -0.422444 -0.436005 14 6 0 -3.166700 0.474655 -0.648546 15 1 0 -3.114455 0.528237 -1.753079 16 1 0 -3.690589 -0.467577 -0.407329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107879 0.000000 3 H 1.110486 1.770987 0.000000 4 C 1.500898 2.149303 2.132884 0.000000 5 H 2.194185 2.451624 2.614502 1.088518 0.000000 6 C 2.500005 3.304257 3.116144 1.336995 2.121393 7 H 3.496944 4.205067 4.052628 2.121414 2.479856 8 C 2.989691 3.907151 3.583373 2.499816 3.496799 9 H 3.582611 4.305394 4.375164 3.115556 4.052146 10 H 3.907503 4.899765 4.306778 3.304350 4.205200 11 C 1.537129 2.176798 2.180306 2.526347 3.491712 12 H 2.174167 2.422014 3.077323 2.918385 3.816047 13 H 2.179435 2.586845 2.429999 3.464610 4.342455 14 C 2.529566 3.478219 2.919227 2.863011 3.943648 15 H 2.784271 3.833817 2.740531 3.147651 4.137809 16 H 3.491330 4.324758 3.885064 3.915695 5.003084 6 7 8 9 10 6 C 0.000000 7 H 1.088466 0.000000 8 C 1.500832 2.194139 0.000000 9 H 2.132782 2.614780 1.110498 0.000000 10 H 2.149323 2.451541 1.107829 1.771076 0.000000 11 C 2.863309 3.943931 2.529615 2.918734 3.478256 12 H 3.148666 4.138964 2.784625 2.740223 3.833953 13 H 3.915908 5.003255 3.491358 3.884679 4.324720 14 C 2.526234 3.491538 1.537187 2.180353 2.176736 15 H 2.917602 3.815091 2.174163 3.077497 2.422276 16 H 3.464523 4.342314 2.179378 2.430283 2.586281 11 12 13 14 15 11 C 0.000000 12 H 1.107029 0.000000 13 H 1.104768 1.770251 0.000000 14 C 1.534607 2.172882 2.179544 0.000000 15 H 2.172743 3.087998 2.517002 1.107065 0.000000 16 H 2.179605 2.517131 2.499417 1.104738 1.770485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.490420 0.055699 -0.114276 2 1 0 2.394328 0.160597 0.517659 3 1 0 1.858336 -0.068123 -1.154702 4 6 0 0.665670 1.307710 -0.043925 5 1 0 1.234683 2.234738 -0.085353 6 6 0 -0.668446 1.306438 0.043762 7 1 0 -1.239325 2.232271 0.084846 8 6 0 -1.490489 0.052759 0.114674 9 1 0 -1.857215 -0.071883 1.155435 10 1 0 -2.395031 0.155579 -0.516608 11 6 0 0.702150 -1.193172 0.312007 12 1 0 0.617679 -1.219093 1.415503 13 1 0 1.251574 -2.106382 0.020984 14 6 0 -0.699737 -1.194386 -0.312275 15 1 0 -0.614961 -1.219269 -1.415810 16 1 0 -1.247477 -2.108727 -0.021749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111146 4.5414788 2.5448247 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.816485986070 0.105256459148 -0.215950834309 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 4.524624054600 0.303484990249 0.978234364055 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.511745461463 -0.128733515434 -2.182070835801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.257933556890 2.471214182677 -0.083006513974 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.333212340011 4.223042340905 -0.161293173853 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.263179167815 2.468809652109 0.082697632503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.341984356812 4.218380638876 0.160334859781 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.816616948855 0.099700075127 0.216702942257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.509627333555 -0.135839716592 2.183455165649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.525953031241 0.294001353931 -0.976247380829 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 23 - 26 1.326872077732 -2.254768488549 0.589607132242 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 27 - 27 1.167243319276 -2.303752424368 2.674913895523 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 28 - 28 2.365132197277 -3.980484711449 0.039653272365 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 29 - 32 -1.322311384597 -2.257061555744 -0.590115101249 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 33 - 33 -1.162107897642 -2.304084296706 -2.675492449574 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 34 - 34 -2.357389469933 -3.984916608028 -0.041099262138 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4420458640 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 Products Minimised PM6 Broken.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=895124. 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) = -0.618504559654E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.35D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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) Virtual (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 -- -1.07419 -0.94992 -0.94371 -0.78953 -0.76556 Alpha occ. eigenvalues -- -0.64370 -0.61394 -0.55263 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47827 -0.47266 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05573 0.15170 0.15376 0.16945 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21341 0.21869 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24681 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94992 -0.94371 -0.78953 -0.76556 1 1 C 1S 0.35173 -0.47038 0.01546 0.37327 0.06234 2 1PX -0.09826 -0.01251 -0.01807 0.14532 0.01394 3 1PY -0.01031 -0.00169 0.18625 0.02920 0.26156 4 1PZ 0.01703 -0.01387 -0.01427 -0.02716 -0.08790 5 2 H 1S 0.12826 -0.22266 0.00459 0.22804 0.01976 6 3 H 1S 0.13933 -0.20673 -0.00101 0.20594 0.06219 7 4 C 1S 0.33872 -0.20403 0.45417 -0.18041 0.25643 8 1PX -0.06320 -0.16404 -0.13788 0.22780 0.18869 9 1PY -0.09567 0.08118 0.05750 -0.17446 0.01242 10 1PZ 0.00418 0.00985 0.00664 -0.01878 -0.04218 11 5 H 1S 0.10636 -0.10292 0.19830 -0.09725 0.18342 12 6 C 1S 0.33875 0.20609 0.45322 -0.18042 -0.25644 13 1PX 0.06337 -0.16323 0.13853 -0.22744 0.18873 14 1PY -0.09557 -0.08127 0.05813 -0.17493 -0.01208 15 1PZ -0.00415 0.00986 -0.00668 0.01889 -0.04220 16 7 H 1S 0.10638 0.10381 0.19782 -0.09726 -0.18345 17 8 C 1S 0.35179 0.47039 0.01330 0.37329 -0.06237 18 1PX 0.09829 -0.01242 0.01778 -0.14535 0.01450 19 1PY -0.01009 0.00253 0.18627 0.02885 -0.26151 20 1PZ -0.01708 -0.01384 0.01433 0.02725 -0.08793 21 9 H 1S 0.13936 0.20666 -0.00197 0.20593 -0.06222 22 10 H 1S 0.12828 0.22266 0.00354 0.22806 -0.01978 23 11 C 1S 0.37252 -0.22729 -0.36293 -0.20711 -0.36619 24 1PX -0.04608 -0.15010 0.06421 0.15541 -0.16488 25 1PY 0.07602 -0.07421 0.06435 0.15998 0.05101 26 1PZ -0.04221 0.00842 0.02666 -0.00492 -0.11796 27 12 H 1S 0.15402 -0.08982 -0.15285 -0.10280 -0.22763 28 13 H 1S 0.13759 -0.11193 -0.18025 -0.12504 -0.22125 29 14 C 1S 0.37254 0.22558 -0.36394 -0.20707 0.36625 30 1PX 0.04593 -0.15053 -0.06365 -0.15576 -0.16472 31 1PY 0.07611 0.07418 0.06389 0.15964 -0.05126 32 1PZ 0.04224 0.00834 -0.02670 0.00502 -0.11793 33 15 H 1S 0.15405 0.08909 -0.15322 -0.10278 0.22760 34 16 H 1S 0.13759 0.11110 -0.18075 -0.12498 0.22128 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61394 -0.55263 -0.52877 -0.50813 1 1 C 1S -0.16409 0.00407 0.11728 0.00862 -0.02499 2 1PX -0.11792 0.31390 0.20614 -0.04343 -0.11140 3 1PY 0.16405 0.00015 0.06511 0.06006 0.30151 4 1PZ 0.19078 -0.01221 0.25344 -0.44350 0.10578 5 2 H 1S -0.05866 0.16967 0.28174 -0.20073 -0.01261 6 3 H 1S -0.22962 0.08176 -0.06702 0.28340 -0.13600 7 4 C 1S 0.25457 0.01574 -0.14196 0.00056 0.00382 8 1PX 0.17399 0.18347 -0.06963 0.06658 0.46474 9 1PY 0.10018 0.36194 -0.11032 -0.01697 -0.04147 10 1PZ 0.06533 -0.01103 0.15677 -0.08684 -0.01302 11 5 H 1S 0.23657 0.27343 -0.17105 0.01760 0.16180 12 6 C 1S -0.25453 0.01575 0.14195 0.00074 0.00377 13 1PX 0.17432 -0.18419 -0.06969 -0.06661 -0.46462 14 1PY -0.09981 0.36160 0.11027 -0.01697 -0.04230 15 1PZ 0.06538 0.01089 0.15661 0.08719 0.01318 16 7 H 1S -0.23661 0.27345 0.17100 0.01779 0.16183 17 8 C 1S 0.16409 0.00409 -0.11731 0.00852 -0.02499 18 1PX -0.11748 -0.31392 0.20634 0.04379 0.11054 19 1PY -0.16434 -0.00060 -0.06474 0.06013 0.30168 20 1PZ 0.19094 0.01218 0.25285 0.44389 -0.10563 21 9 H 1S 0.22968 0.08159 0.06678 0.28359 -0.13579 22 10 H 1S 0.05868 0.16978 -0.28152 -0.20105 -0.01267 23 11 C 1S 0.13322 0.01383 -0.12669 -0.00862 0.04567 24 1PX -0.06073 0.12916 -0.14912 -0.20571 -0.30965 25 1PY -0.05485 -0.26595 0.16432 -0.14207 0.02805 26 1PZ 0.29145 0.03631 0.23910 -0.26225 0.05528 27 12 H 1S 0.25365 0.03061 0.11177 -0.17191 0.07824 28 13 H 1S 0.02318 0.19006 -0.25646 0.05746 -0.11955 29 14 C 1S -0.13325 0.01388 0.12674 -0.00848 0.04563 30 1PX -0.06081 -0.12875 -0.14892 0.20594 0.30963 31 1PY 0.05452 -0.26619 -0.16461 -0.14196 0.02868 32 1PZ 0.29151 -0.03630 0.23879 0.26219 -0.05533 33 15 H 1S -0.25368 0.03047 -0.11165 -0.17184 0.07830 34 16 H 1S -0.02317 0.19016 0.25641 0.05761 -0.11961 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47827 -0.47266 -0.41844 -0.41194 1 1 C 1S 0.01589 -0.01660 -0.09649 -0.01737 0.03022 2 1PX -0.04412 -0.01453 0.45967 -0.16587 -0.29140 3 1PY -0.32324 -0.09611 0.00681 -0.00897 -0.07733 4 1PZ -0.03161 0.35513 -0.04867 -0.24083 0.11440 5 2 H 1S -0.05397 0.12942 0.21899 -0.23881 -0.13777 6 3 H 1S 0.04730 -0.25435 0.09920 0.14029 -0.15105 7 4 C 1S -0.07100 0.03467 -0.04231 0.00505 0.02504 8 1PX 0.04322 0.03510 -0.00556 0.11798 0.23188 9 1PY 0.33635 0.07449 0.28163 -0.00736 -0.03026 10 1PZ -0.00847 0.26865 -0.01410 -0.06574 0.00285 11 5 H 1S 0.19548 0.07689 0.16572 0.05345 0.10181 12 6 C 1S -0.07107 -0.03474 0.04213 0.00501 0.02505 13 1PX -0.04389 0.03550 -0.00519 -0.11794 -0.23184 14 1PY 0.33674 -0.07406 -0.28104 -0.00756 -0.03128 15 1PZ 0.00822 0.26864 -0.01398 0.06567 -0.00272 16 7 H 1S 0.19575 -0.07687 -0.16533 0.05343 0.10141 17 8 C 1S 0.01574 0.01659 0.09647 -0.01743 0.03026 18 1PX 0.04401 -0.01487 0.45972 0.16580 0.29170 19 1PY -0.32314 0.09593 -0.00631 -0.00840 -0.07622 20 1PZ 0.03170 0.35498 -0.04874 0.24081 -0.11446 21 9 H 1S 0.04753 0.25435 -0.09894 0.14041 -0.15098 22 10 H 1S -0.05357 -0.12913 -0.21919 -0.23868 -0.13792 23 11 C 1S 0.06608 -0.01057 -0.04022 -0.03227 0.00497 24 1PX -0.09594 0.15585 -0.00835 0.27589 0.36275 25 1PY 0.39123 0.03137 -0.28839 0.04239 0.00680 26 1PZ -0.08574 -0.31712 0.03481 0.39034 -0.24425 27 12 H 1S -0.02934 -0.24694 0.01088 0.29105 -0.23020 28 13 H 1S -0.23264 0.09867 0.15528 -0.01682 0.20808 29 14 C 1S 0.06601 0.01057 0.04032 -0.03223 0.00494 30 1PX 0.09518 0.15579 -0.00869 -0.27596 -0.36273 31 1PY 0.39083 -0.03094 0.28907 0.04165 0.00567 32 1PZ 0.08594 -0.31739 0.03475 -0.39030 0.24421 33 15 H 1S -0.02928 0.24713 -0.01060 0.29101 -0.23022 34 16 H 1S -0.23233 -0.09865 -0.15581 -0.01648 0.20827 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05573 0.15170 0.15376 1 1 C 1S -0.00212 -0.00036 0.00797 -0.01828 -0.11427 2 1PX 0.00776 -0.01549 -0.00957 0.01556 0.23296 3 1PY -0.38128 -0.00584 -0.01541 0.47113 0.17856 4 1PZ -0.03465 -0.21400 -0.01015 -0.06401 -0.06455 5 2 H 1S -0.04332 -0.13316 -0.08197 -0.01032 -0.13892 6 3 H 1S 0.06530 0.18919 0.11215 0.00764 -0.03374 7 4 C 1S -0.00565 0.00024 0.00091 -0.09792 0.01292 8 1PX -0.02714 0.03979 0.04905 -0.10187 0.11236 9 1PY 0.33263 0.00751 -0.00012 0.27055 -0.02503 10 1PZ -0.03169 0.62644 0.68992 0.03738 0.00054 11 5 H 1S 0.24158 0.00373 0.00205 -0.15857 -0.07923 12 6 C 1S 0.00563 -0.00024 0.00092 -0.09775 -0.01345 13 1PX -0.02621 0.03984 -0.04906 0.10065 0.11287 14 1PY -0.33270 -0.00718 -0.00049 0.27051 0.02685 15 1PZ -0.03155 0.62645 -0.68991 -0.03752 0.00038 16 7 H 1S -0.24172 -0.00374 0.00205 -0.15906 0.07821 17 8 C 1S 0.00208 0.00034 0.00799 -0.01901 0.11407 18 1PX 0.00650 -0.01556 0.00962 -0.01806 0.23304 19 1PY 0.38149 0.00576 -0.01543 0.47215 -0.17510 20 1PZ -0.03465 -0.21397 0.01014 0.06441 -0.06424 21 9 H 1S -0.06523 -0.18922 0.11217 0.00745 0.03364 22 10 H 1S 0.04357 0.13306 -0.08189 -0.01120 0.13885 23 11 C 1S 0.01658 -0.00368 -0.02056 0.11131 -0.05618 24 1PX 0.00432 -0.04033 -0.01797 0.12910 0.54903 25 1PY 0.33756 -0.03798 -0.03034 0.30772 0.19423 26 1PZ 0.04209 0.04007 0.01117 -0.08411 0.09573 27 12 H 1S 0.03876 0.04046 0.00444 0.00862 -0.00163 28 13 H 1S -0.24263 0.00109 -0.00178 0.14640 -0.07952 29 14 C 1S -0.01653 0.00374 -0.02061 0.11095 0.05695 30 1PX 0.00566 -0.04041 0.01810 -0.13313 0.54852 31 1PY -0.33763 0.03804 -0.03040 0.30863 -0.19122 32 1PZ 0.04185 0.04004 -0.01121 0.08369 0.09627 33 15 H 1S -0.03869 -0.04041 0.00443 0.00861 0.00172 34 16 H 1S 0.24237 -0.00118 -0.00175 0.14589 0.08038 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17364 0.18256 0.20905 0.21341 1 1 C 1S -0.01087 0.25468 0.14209 0.01940 0.01419 2 1PX -0.04489 -0.40687 -0.26222 -0.17459 -0.15879 3 1PY 0.43485 0.04244 0.12494 -0.05014 -0.01451 4 1PZ -0.08142 0.14273 0.14938 -0.26861 -0.38501 5 2 H 1S 0.07370 0.06463 -0.00764 0.29098 0.34236 6 3 H 1S -0.00836 0.10251 0.16316 -0.22952 -0.33388 7 4 C 1S -0.17073 -0.16410 -0.10557 0.05478 -0.03650 8 1PX -0.18017 -0.12834 -0.29066 -0.17648 -0.01710 9 1PY 0.22527 0.28663 0.15638 -0.03095 0.01974 10 1PZ 0.02106 -0.02404 0.00922 0.03886 0.08681 11 5 H 1S 0.05041 -0.05818 0.13512 0.07790 0.02197 12 6 C 1S 0.17001 -0.16481 0.10544 -0.05485 -0.03586 13 1PX -0.17913 0.12884 -0.29024 -0.17651 0.01854 14 1PY -0.22441 0.28796 -0.15686 0.03089 0.01938 15 1PZ 0.02132 0.02385 0.00927 0.03833 -0.08707 16 7 H 1S -0.05063 -0.05789 -0.13505 -0.07805 0.02254 17 8 C 1S 0.01197 0.25469 -0.14191 -0.01925 0.01424 18 1PX -0.04219 0.40710 -0.26162 -0.17404 0.15998 19 1PY -0.43479 0.04522 -0.12550 0.04974 -0.01442 20 1PZ -0.08197 -0.14280 0.14947 -0.26634 0.38649 21 9 H 1S 0.00877 0.10263 -0.16313 0.22760 -0.33524 22 10 H 1S -0.07336 0.06503 0.00762 -0.28911 0.34401 23 11 C 1S 0.20406 -0.12901 -0.19106 -0.10854 -0.02791 24 1PX -0.07873 -0.12059 0.18690 0.21489 0.07743 25 1PY 0.25342 -0.23994 -0.08562 -0.21064 -0.07266 26 1PZ -0.23601 0.11106 0.29508 -0.10345 -0.15159 27 12 H 1S 0.11186 -0.04010 -0.18310 0.22394 0.18662 28 13 H 1S 0.03372 -0.01110 0.09414 -0.23247 -0.12250 29 14 C 1S -0.20462 -0.12814 0.19089 0.10855 -0.02860 30 1PX -0.07770 0.12152 0.18681 0.21377 -0.07864 31 1PY -0.25451 -0.23866 0.08569 0.21037 -0.07401 32 1PZ -0.23666 -0.11027 0.29510 -0.10202 0.15226 33 15 H 1S -0.11201 -0.03975 0.18316 -0.22256 0.18807 34 16 H 1S -0.03380 -0.01090 -0.09407 0.23111 -0.12378 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22411 0.22836 0.23396 0.23762 1 1 C 1S -0.12638 0.04616 -0.28330 -0.06886 -0.03516 2 1PX -0.11457 0.02561 -0.01736 -0.02592 -0.19954 3 1PY -0.02115 0.04440 -0.01987 0.15806 0.03640 4 1PZ -0.08115 0.31902 0.08103 0.14705 -0.01499 5 2 H 1S 0.21526 -0.23398 0.16106 -0.03301 0.16161 6 3 H 1S 0.03790 0.25069 0.25784 0.18216 0.06422 7 4 C 1S -0.14883 -0.04793 0.43918 -0.23758 -0.07831 8 1PX -0.10279 -0.01344 -0.26853 -0.19632 0.32156 9 1PY -0.16011 0.02595 0.01138 -0.16173 0.32277 10 1PZ 0.02449 -0.02543 0.01016 -0.01094 -0.01675 11 5 H 1S 0.28715 0.02401 -0.21016 0.36717 -0.32521 12 6 C 1S -0.14900 0.04758 -0.43903 -0.23781 0.07804 13 1PX 0.10279 -0.01311 -0.26866 0.19600 0.32239 14 1PY -0.15962 -0.02622 -0.01168 -0.16038 -0.32251 15 1PZ -0.02435 -0.02542 0.01013 0.01105 -0.01653 16 7 H 1S 0.28691 -0.02345 0.20984 0.36638 0.32576 17 8 C 1S -0.12624 -0.04619 0.28312 -0.06859 0.03442 18 1PX 0.11453 0.02598 -0.01705 0.02595 -0.19923 19 1PY -0.02078 -0.04417 0.01980 0.15820 -0.03666 20 1PZ 0.08053 0.31892 0.08118 -0.14724 -0.01559 21 9 H 1S 0.03825 -0.25059 -0.25778 0.18227 -0.06309 22 10 H 1S 0.21477 0.23398 -0.16068 -0.03293 -0.16142 23 11 C 1S -0.12873 -0.01841 0.05141 0.03219 0.14557 24 1PX -0.14956 0.07374 0.01639 0.13678 0.04023 25 1PY 0.21180 -0.23731 0.08442 -0.07529 -0.14667 26 1PZ 0.18876 -0.25276 -0.02717 -0.23800 0.06342 27 12 H 1S -0.12408 0.26836 -0.01006 0.19515 -0.14810 28 13 H 1S 0.37420 -0.27138 0.00170 -0.19414 -0.19199 29 14 C 1S -0.12861 0.01839 -0.05141 0.03212 -0.14571 30 1PX 0.14947 0.07325 0.01649 -0.13685 0.03974 31 1PY 0.21226 0.23762 -0.08442 -0.07629 0.14672 32 1PZ -0.18868 -0.25250 -0.02714 0.23814 0.06404 33 15 H 1S -0.12429 -0.26826 0.01015 0.19541 0.14860 34 16 H 1S 0.37436 0.27136 -0.00178 -0.19465 0.19186 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24413 0.24681 1 1 C 1S 0.37867 0.10733 0.07046 -0.30935 2 1PX 0.18794 -0.06610 0.03362 -0.17644 3 1PY 0.04383 -0.05299 -0.08486 -0.02582 4 1PZ -0.09197 0.01180 0.09180 0.05252 5 2 H 1S -0.30958 -0.03034 -0.10610 0.25758 6 3 H 1S -0.34370 -0.04452 -0.00553 0.25727 7 4 C 1S -0.14751 0.06177 0.05005 -0.23627 8 1PX -0.14464 0.09692 0.04275 0.23033 9 1PY -0.02922 0.23161 0.03684 -0.20080 10 1PZ 0.02340 -0.01043 -0.02337 -0.01834 11 5 H 1S 0.18894 -0.24423 -0.07391 0.18782 12 6 C 1S -0.14788 -0.06199 0.04969 0.23639 13 1PX 0.14491 0.09755 -0.04311 0.22985 14 1PY -0.02951 -0.23164 0.03650 0.20133 15 1PZ -0.02340 -0.01037 0.02339 -0.01841 16 7 H 1S 0.18972 0.24461 -0.07363 -0.18799 17 8 C 1S 0.37882 -0.10758 0.07003 0.30961 18 1PX -0.18822 -0.06613 -0.03321 -0.17662 19 1PY 0.04341 0.05301 -0.08488 0.02530 20 1PZ 0.09196 0.01179 -0.09184 0.05253 21 9 H 1S -0.34374 0.04476 -0.00515 -0.25742 22 10 H 1S -0.30998 0.03051 -0.10571 -0.25793 23 11 C 1S -0.00615 -0.38444 -0.36169 -0.11626 24 1PX -0.05947 -0.00728 -0.12263 0.05358 25 1PY -0.01836 0.10881 0.09227 0.10929 26 1PZ 0.08645 -0.07670 -0.25050 -0.03908 27 12 H 1S -0.05742 0.31194 0.41666 0.10842 28 13 H 1S 0.04477 0.29711 0.25486 0.10312 29 14 C 1S -0.00636 0.38474 -0.36147 0.11587 30 1PX 0.05956 -0.00725 0.12230 0.05397 31 1PY -0.01804 -0.10883 0.09230 -0.10905 32 1PZ -0.08638 -0.07676 0.25044 -0.03895 33 15 H 1S -0.05724 -0.31213 0.41641 -0.10804 34 16 H 1S 0.04501 -0.29744 0.25470 -0.10281 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08177 2 1PX 0.04523 1.05372 3 1PY -0.00924 0.00685 0.98993 4 1PZ -0.01067 0.02099 0.01998 1.13076 5 2 H 1S 0.50840 0.66907 0.08242 0.50373 0.86747 6 3 H 1S 0.50234 0.25401 -0.10151 -0.79628 0.02183 7 4 C 1S 0.23079 -0.28274 0.39290 0.03087 -0.00584 8 1PX 0.21646 -0.15679 0.34631 0.03047 0.00457 9 1PY -0.37374 0.38525 -0.46586 -0.04553 0.00488 10 1PZ -0.01533 0.02503 -0.02600 0.14616 0.02944 11 5 H 1S -0.02031 0.01857 -0.02247 -0.00531 -0.00879 12 6 C 1S 0.00064 0.00969 -0.00126 0.00112 0.02909 13 1PX -0.00823 0.02028 -0.02485 -0.00460 0.03371 14 1PY 0.00950 0.00431 0.01300 0.00012 0.00074 15 1PZ 0.00394 -0.01089 -0.00430 -0.07086 -0.08183 16 7 H 1S 0.04599 -0.05116 0.06764 0.00575 -0.00800 17 8 C 1S -0.01992 0.02068 -0.00820 -0.00413 0.00648 18 1PX -0.02066 0.02055 -0.00831 -0.00450 0.00512 19 1PY -0.00825 0.00841 -0.02740 0.00056 -0.00095 20 1PZ 0.00415 -0.00452 -0.00056 0.00469 0.00316 21 9 H 1S 0.00073 -0.00045 0.00325 0.00865 0.01106 22 10 H 1S 0.00648 -0.00512 -0.00096 -0.00316 -0.00071 23 11 C 1S 0.20020 -0.24352 -0.34607 0.11790 -0.00941 24 1PX 0.20992 -0.13350 -0.33446 0.12099 0.00299 25 1PY 0.36617 -0.35986 -0.45981 0.18557 -0.00845 26 1PZ -0.12917 0.12655 0.19246 0.00724 0.00448 27 12 H 1S 0.00030 0.00098 0.00636 -0.00802 -0.01283 28 13 H 1S -0.01011 0.01047 0.00311 -0.00169 0.00502 29 14 C 1S -0.00373 0.00567 0.00299 0.00951 0.03355 30 1PX -0.00561 0.01579 0.01826 0.00457 0.05798 31 1PY -0.00608 -0.00742 0.01372 -0.01158 -0.00128 32 1PZ 0.01209 0.00724 -0.00461 0.00091 0.01730 33 15 H 1S -0.00902 0.00385 0.01297 -0.00689 0.00579 34 16 H 1S 0.03533 -0.03323 -0.05113 0.01382 -0.01137 6 7 8 9 10 6 3 H 1S 0.86094 7 4 C 1S -0.00015 1.10975 8 1PX -0.00175 0.04112 0.99950 9 1PY 0.00214 0.04522 0.03497 1.02904 10 1PZ -0.04107 -0.00065 -0.00120 -0.00289 1.01835 11 5 H 1S 0.00898 0.56867 0.41723 0.68340 -0.03010 12 6 C 1S 0.01568 0.32664 -0.50993 -0.02100 0.03218 13 1PX 0.02780 0.50999 -0.59500 -0.00911 0.10615 14 1PY 0.00031 -0.02001 0.00770 0.13178 -0.00110 15 1PZ 0.10742 -0.03218 0.10613 0.00165 0.96766 16 7 H 1S -0.00384 -0.01954 0.01720 0.00674 -0.00172 17 8 C 1S 0.00073 0.00064 0.00821 0.00951 -0.00395 18 1PX 0.00044 -0.00968 0.02023 -0.00432 -0.01090 19 1PY 0.00324 -0.00127 0.02485 0.01304 0.00426 20 1PZ -0.00864 -0.00112 -0.00460 -0.00016 -0.07085 21 9 H 1S -0.01258 0.01566 -0.02777 0.00022 -0.10746 22 10 H 1S 0.01105 0.02911 -0.03374 0.00070 0.08176 23 11 C 1S 0.00228 -0.00004 0.00430 0.00579 0.00312 24 1PX -0.00767 0.00663 0.01039 0.01064 -0.00757 25 1PY -0.00111 -0.00627 -0.01222 0.01736 0.00773 26 1PZ 0.00845 -0.00627 -0.00396 -0.00014 -0.00844 27 12 H 1S 0.06111 -0.00161 -0.00379 0.00190 -0.00795 28 13 H 1S -0.01439 0.03628 0.02951 -0.04839 0.00418 29 14 C 1S -0.00161 -0.02270 0.00738 0.01466 0.01533 30 1PX -0.00450 -0.00671 -0.02204 0.01602 -0.01373 31 1PY 0.00536 -0.01596 0.01599 0.00097 0.01879 32 1PZ 0.00143 -0.01130 0.00227 0.01016 0.00685 33 15 H 1S 0.01039 0.00057 -0.00332 -0.00146 -0.00953 34 16 H 1S 0.00232 0.00968 -0.00075 -0.00546 -0.00492 11 12 13 14 15 11 5 H 1S 0.86798 12 6 C 1S -0.01954 1.10973 13 1PX -0.01721 -0.04121 0.99965 14 1PY 0.00670 0.04515 -0.03502 1.02891 15 1PZ 0.00172 0.00063 -0.00119 0.00289 1.01836 16 7 H 1S -0.01712 0.56870 -0.41858 0.68255 0.02984 17 8 C 1S 0.04600 0.23079 -0.21570 -0.37418 0.01548 18 1PX 0.05101 0.28186 -0.15523 -0.38451 0.02513 19 1PY 0.06774 0.39350 -0.34571 -0.46739 0.02633 20 1PZ -0.00579 -0.03108 0.03056 0.04591 0.14614 21 9 H 1S -0.00383 -0.00014 0.00175 0.00215 0.04108 22 10 H 1S -0.00801 -0.00585 -0.00457 0.00486 -0.02941 23 11 C 1S 0.03288 -0.02269 -0.00742 0.01462 -0.01529 24 1PX 0.03016 0.00672 -0.02195 -0.01605 -0.01365 25 1PY 0.05197 -0.01596 -0.01603 0.00092 -0.01874 26 1PZ -0.01595 0.01128 0.00229 -0.01014 0.00683 27 12 H 1S 0.00234 0.00057 0.00332 -0.00144 0.00952 28 13 H 1S -0.01101 0.00967 0.00076 -0.00544 0.00490 29 14 C 1S 0.00915 -0.00005 -0.00431 0.00577 -0.00312 30 1PX 0.00194 -0.00661 0.01039 -0.01065 -0.00756 31 1PY 0.00383 -0.00629 0.01221 0.01735 -0.00778 32 1PZ 0.00498 0.00628 -0.00397 0.00013 -0.00845 33 15 H 1S -0.00045 -0.00164 0.00381 0.00194 0.00793 34 16 H 1S 0.00893 0.03628 -0.02941 -0.04845 -0.00415 16 17 18 19 20 16 7 H 1S 0.86797 17 8 C 1S -0.02030 1.08177 18 1PX -0.01850 -0.04522 1.05379 19 1PY -0.02250 -0.00934 -0.00673 0.98993 20 1PZ 0.00532 0.01071 0.02108 -0.01995 1.13072 21 9 H 1S 0.00901 0.50234 -0.25314 -0.10210 0.79647 22 10 H 1S -0.00880 0.50844 -0.66962 0.08092 -0.50321 23 11 C 1S 0.00915 -0.00373 -0.00569 0.00298 -0.00953 24 1PX -0.00195 0.00563 0.01582 -0.01825 0.00454 25 1PY 0.00383 -0.00606 0.00742 0.01370 0.01158 26 1PZ -0.00498 -0.01209 0.00723 0.00464 0.00092 27 12 H 1S -0.00045 -0.00903 -0.00388 0.01296 0.00689 28 13 H 1S 0.00894 0.03533 0.03333 -0.05107 -0.01384 29 14 C 1S 0.03287 0.20015 0.24418 -0.34551 -0.11807 30 1PX -0.03026 -0.21062 -0.13488 0.33504 0.12152 31 1PY 0.05190 0.36566 0.36044 -0.45829 -0.18559 32 1PZ 0.01597 0.12935 0.12714 -0.19248 0.00704 33 15 H 1S 0.00236 0.00031 -0.00098 0.00636 0.00802 34 16 H 1S -0.01101 -0.01010 -0.01047 0.00308 0.00171 21 22 23 24 25 21 9 H 1S 0.86092 22 10 H 1S 0.02180 0.86747 23 11 C 1S -0.00165 0.03356 1.08548 24 1PX 0.00453 -0.05798 0.01504 1.00766 25 1PY 0.00536 -0.00137 -0.03551 -0.03970 1.03954 26 1PZ -0.00139 -0.01731 0.02749 -0.02919 0.03515 27 12 H 1S 0.01040 0.00579 0.50642 -0.07859 0.00675 28 13 H 1S 0.00233 -0.01137 0.51234 0.41733 -0.68709 29 14 C 1S 0.00229 -0.00941 0.20061 -0.40141 0.01623 30 1PX 0.00767 -0.00298 0.40137 -0.60093 0.00738 31 1PY -0.00108 -0.00845 0.01691 -0.00856 0.08800 32 1PZ -0.00844 -0.00449 0.18193 -0.31603 0.00226 33 15 H 1S 0.06111 -0.01280 0.00274 0.00587 0.00615 34 16 H 1S -0.01436 0.00498 -0.00980 0.00540 -0.00661 26 27 28 29 30 26 1PZ 1.11259 27 12 H 1S 0.84297 0.86756 28 13 H 1S -0.25537 0.01560 0.87796 29 14 C 1S -0.18187 0.00273 -0.00979 1.08550 30 1PX -0.31595 -0.00589 -0.00537 -0.01500 1.00747 31 1PY -0.00278 0.00614 -0.00663 -0.03555 0.03965 32 1PZ -0.06750 -0.00810 -0.00638 -0.02753 -0.02909 33 15 H 1S 0.00807 0.06391 -0.00651 0.50642 0.07868 34 16 H 1S 0.00639 -0.00650 -0.00376 0.51239 -0.41602 31 32 33 34 31 1PY 1.03974 32 1PZ -0.03522 1.11254 33 15 H 1S 0.00746 -0.84296 0.86754 34 16 H 1S -0.68801 0.25490 0.01555 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08177 2 1PX 0.00000 1.05372 3 1PY 0.00000 0.00000 0.98993 4 1PZ 0.00000 0.00000 0.00000 1.13076 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86747 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86094 7 4 C 1S 0.00000 1.10975 8 1PX 0.00000 0.00000 0.99950 9 1PY 0.00000 0.00000 0.00000 1.02904 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01835 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86798 12 6 C 1S 0.00000 1.10973 13 1PX 0.00000 0.00000 0.99965 14 1PY 0.00000 0.00000 0.00000 1.02891 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86797 17 8 C 1S 0.00000 1.08177 18 1PX 0.00000 0.00000 1.05379 19 1PY 0.00000 0.00000 0.00000 0.98993 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13072 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86092 22 10 H 1S 0.00000 0.86747 23 11 C 1S 0.00000 0.00000 1.08548 24 1PX 0.00000 0.00000 0.00000 1.00766 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03954 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11259 27 12 H 1S 0.00000 0.86756 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08550 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00747 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 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.03974 32 1PZ 0.00000 1.11254 33 15 H 1S 0.00000 0.00000 0.86754 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.08177 2 1PX 1.05372 3 1PY 0.98993 4 1PZ 1.13076 5 2 H 1S 0.86747 6 3 H 1S 0.86094 7 4 C 1S 1.10975 8 1PX 0.99950 9 1PY 1.02904 10 1PZ 1.01835 11 5 H 1S 0.86798 12 6 C 1S 1.10973 13 1PX 0.99965 14 1PY 1.02891 15 1PZ 1.01836 16 7 H 1S 0.86797 17 8 C 1S 1.08177 18 1PX 1.05379 19 1PY 0.98993 20 1PZ 1.13072 21 9 H 1S 0.86092 22 10 H 1S 0.86747 23 11 C 1S 1.08548 24 1PX 1.00766 25 1PY 1.03954 26 1PZ 1.11259 27 12 H 1S 0.86756 28 13 H 1S 0.87796 29 14 C 1S 1.08550 30 1PX 1.00747 31 1PY 1.03974 32 1PZ 1.11254 33 15 H 1S 0.86754 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256186 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867467 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860941 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156637 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867977 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156655 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 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 H 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 H 0.867967 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256212 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860922 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867473 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867563 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.245249 0.000000 0.000000 15 H 0.000000 0.000000 0.867542 0.000000 16 H 0.000000 0.000000 0.000000 0.877964 Mulliken charges: 1 1 C -0.256186 2 H 0.132533 3 H 0.139059 4 C -0.156637 5 H 0.132023 6 C -0.156655 7 H 0.132033 8 C -0.256212 9 H 0.139078 10 H 0.132527 11 C -0.245278 12 H 0.132437 13 H 0.122036 14 C -0.245249 15 H 0.132458 16 H 0.122036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015405 4 C -0.024614 6 C -0.024623 8 C 0.015393 11 C 0.009195 14 C 0.009244 APT charges: 1 1 C -0.292106 2 H 0.134518 3 H 0.132865 4 C -0.129109 5 H 0.139651 6 C -0.129169 7 H 0.139680 8 C -0.292127 9 H 0.132868 10 H 0.134517 11 C -0.217316 12 H 0.117544 13 H 0.113932 14 C -0.217255 15 H 0.117551 16 H 0.113928 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024723 4 C 0.010542 6 C 0.010511 8 C -0.024742 11 C 0.014160 14 C 0.014224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -0.3719 Z= 0.0002 Tot= 0.3719 N-N= 1.464420458640D+02 E-N=-2.509590673405D+02 KE=-2.116771452948D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074190 -1.102629 2 O -0.949919 -0.977651 3 O -0.943713 -0.961572 4 O -0.789532 -0.799990 5 O -0.765558 -0.783395 6 O -0.643702 -0.666789 7 O -0.613937 -0.609340 8 O -0.552629 -0.577837 9 O -0.528772 -0.535141 10 O -0.508128 -0.473782 11 O -0.486565 -0.479512 12 O -0.478270 -0.494000 13 O -0.472662 -0.473715 14 O -0.418443 -0.440441 15 O -0.411936 -0.427065 16 O -0.401286 -0.410098 17 O -0.345595 -0.370901 18 V 0.055732 -0.251855 19 V 0.151703 -0.185183 20 V 0.153765 -0.180229 21 V 0.169454 -0.180526 22 V 0.173642 -0.189198 23 V 0.182561 -0.194484 24 V 0.209048 -0.223860 25 V 0.213407 -0.229212 26 V 0.218691 -0.234944 27 V 0.224113 -0.217972 28 V 0.228364 -0.225496 29 V 0.233956 -0.211888 30 V 0.237616 -0.187517 31 V 0.239424 -0.235693 32 V 0.241696 -0.235097 33 V 0.244134 -0.229701 34 V 0.246814 -0.202507 Total kinetic energy from orbitals=-2.116771452948D+01 Exact polarizability: 59.566 0.018 39.689 -2.189 -0.004 28.853 Approx polarizability: 42.263 0.015 26.399 -1.779 -0.003 20.191 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 --- -2.0061 -1.0534 -0.0167 0.0281 0.1886 3.3607 Low frequencies --- 119.4098 243.7402 343.4012 Diagonal vibrational polarizability: 3.6268400 1.9677984 6.5506616 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 -- 119.4097 243.7402 343.4012 Red. masses -- 1.7421 1.7375 1.8422 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8576 0.2428 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.14 0.01 0.04 0.05 -0.05 -0.01 -0.04 2 1 -0.15 0.05 0.38 -0.05 0.01 0.16 0.13 -0.12 -0.29 3 1 0.30 0.02 0.24 0.12 0.15 0.08 -0.35 0.07 -0.16 4 6 -0.02 0.00 -0.09 0.00 0.02 0.06 0.01 0.02 0.18 5 1 -0.03 0.00 -0.26 0.00 0.03 0.13 0.05 0.01 0.43 6 6 -0.02 0.00 -0.09 0.00 0.02 -0.06 -0.01 0.02 -0.18 7 1 -0.03 0.00 -0.26 0.00 0.03 -0.13 -0.05 0.01 -0.43 8 6 0.02 -0.01 0.14 -0.01 0.04 -0.05 0.05 -0.01 0.04 9 1 0.30 -0.02 0.24 -0.12 0.15 -0.08 0.35 0.07 0.16 10 1 -0.15 -0.05 0.38 0.05 0.01 -0.16 -0.13 -0.12 0.29 11 6 -0.01 -0.04 -0.06 0.06 -0.05 -0.13 -0.01 -0.01 0.02 12 1 -0.02 -0.21 -0.06 0.25 -0.32 -0.12 -0.02 0.03 0.02 13 1 -0.01 0.00 -0.19 0.04 0.03 -0.44 0.01 -0.01 0.05 14 6 -0.01 0.04 -0.06 -0.06 -0.05 0.13 0.01 -0.01 -0.02 15 1 -0.02 0.21 -0.06 -0.25 -0.32 0.12 0.01 0.03 -0.02 16 1 -0.01 0.00 -0.19 -0.04 0.03 0.44 -0.01 -0.01 -0.05 4 5 6 A A A Frequencies -- 469.4962 480.1010 672.1773 Red. masses -- 2.7742 4.2408 1.7006 Frc consts -- 0.3603 0.5759 0.4527 IR Inten -- 7.2688 0.2505 43.4962 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.01 0.27 0.00 -0.04 0.05 -0.05 -0.04 2 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 -0.11 0.07 0.20 3 1 0.20 0.09 0.08 0.32 0.07 -0.03 0.34 -0.01 0.08 4 6 0.11 0.10 0.01 0.01 -0.19 0.08 -0.09 -0.12 0.00 5 1 0.03 0.14 0.05 -0.12 -0.09 0.24 -0.01 -0.14 0.31 6 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 -0.09 0.12 0.00 7 1 0.03 -0.14 0.05 0.12 -0.09 -0.25 -0.01 0.14 0.31 8 6 0.05 -0.09 0.01 -0.27 0.00 0.04 0.05 0.05 -0.04 9 1 0.20 -0.09 0.08 -0.32 0.07 0.03 0.34 0.01 0.08 10 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 -0.11 -0.07 0.20 11 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 0.03 0.01 -0.03 12 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 -0.10 0.28 -0.01 13 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 -0.09 0.27 14 6 -0.14 -0.16 -0.06 -0.05 0.17 0.05 0.03 -0.01 -0.03 15 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 -0.10 -0.28 -0.02 16 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 0.09 0.27 7 8 9 A A A Frequencies -- 764.0225 806.2056 918.5720 Red. masses -- 1.3114 1.3468 2.3137 Frc consts -- 0.4510 0.5158 1.1502 IR Inten -- 31.2688 6.5399 18.5223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 2 1 -0.13 0.08 0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 3 1 0.13 -0.11 0.05 0.33 0.10 0.06 -0.01 -0.07 -0.03 4 6 0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 5 1 0.05 0.07 0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 6 6 0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 7 1 0.05 -0.07 0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 8 6 -0.03 -0.02 -0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 9 1 0.13 0.11 0.05 -0.33 0.10 -0.06 -0.01 0.07 -0.03 10 1 -0.13 -0.08 0.11 0.25 -0.02 -0.27 0.23 -0.03 -0.17 11 6 -0.01 -0.01 0.05 -0.01 -0.04 -0.06 -0.09 0.13 0.04 12 1 0.15 -0.16 0.04 -0.05 0.29 -0.03 0.17 -0.21 0.02 13 1 -0.03 0.04 -0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 14 6 -0.01 0.01 0.05 0.01 -0.04 0.05 -0.09 -0.13 0.04 15 1 0.15 0.16 0.04 0.05 0.29 0.03 0.17 0.21 0.02 16 1 -0.03 -0.04 -0.17 -0.01 -0.11 -0.25 -0.10 -0.24 -0.44 10 11 12 A A A Frequencies -- 929.1973 942.4594 960.7144 Red. masses -- 1.6645 1.5033 1.9421 Frc consts -- 0.8467 0.7867 1.0561 IR Inten -- 5.9453 4.4366 0.6153 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.03 0.03 0.00 0.11 -0.09 -0.04 -0.01 2 1 0.15 -0.03 -0.09 0.22 0.03 -0.22 -0.16 -0.23 0.14 3 1 -0.05 0.20 -0.04 -0.32 -0.10 -0.03 0.02 0.12 0.01 4 6 0.01 0.05 0.06 -0.02 -0.01 -0.08 0.00 -0.05 0.11 5 1 -0.05 0.06 -0.48 0.00 0.00 0.34 0.01 -0.09 -0.54 6 6 -0.01 0.05 -0.06 -0.02 0.01 -0.08 0.00 -0.05 -0.11 7 1 0.05 0.06 0.48 0.00 0.00 0.34 -0.01 -0.09 0.54 8 6 -0.08 0.03 -0.03 0.03 0.00 0.11 0.09 -0.04 0.01 9 1 0.05 0.20 0.04 -0.32 0.10 -0.03 -0.02 0.12 -0.01 10 1 -0.15 -0.03 0.09 0.22 -0.03 -0.22 0.15 -0.23 -0.14 11 6 0.07 -0.10 -0.03 0.02 -0.01 -0.05 -0.07 0.10 -0.05 12 1 -0.05 0.20 -0.02 -0.34 -0.02 -0.06 0.02 0.07 -0.02 13 1 0.11 -0.14 0.29 0.13 0.01 0.14 -0.15 0.05 -0.12 14 6 -0.06 -0.10 0.03 0.02 0.01 -0.05 0.07 0.10 0.05 15 1 0.05 0.20 0.02 -0.34 0.02 -0.06 -0.02 0.07 0.02 16 1 -0.11 -0.14 -0.29 0.13 -0.01 0.14 0.15 0.05 0.12 13 14 15 A A A Frequencies -- 995.0415 1027.8901 1071.7226 Red. masses -- 1.9162 2.1210 2.0042 Frc consts -- 1.1178 1.3203 1.3563 IR Inten -- 15.7915 9.1556 0.9095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 2 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 3 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 4 6 0.05 -0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 5 1 0.32 -0.23 -0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 6 6 0.05 0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 7 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 8 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 9 1 -0.04 0.03 0.03 -0.04 -0.17 -0.01 0.29 0.33 0.05 10 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 11 6 0.05 0.10 -0.02 -0.06 0.02 -0.03 -0.02 0.02 -0.12 12 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 13 1 0.41 0.30 -0.05 -0.35 -0.17 -0.09 -0.01 -0.04 0.13 14 6 0.05 -0.10 -0.02 0.06 0.01 0.03 0.02 0.02 0.12 15 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 16 1 0.41 -0.30 -0.05 0.36 -0.17 0.09 0.01 -0.04 -0.13 16 17 18 A A A Frequencies -- 1108.9059 1122.2410 1156.1542 Red. masses -- 1.1196 1.2311 1.1447 Frc consts -- 0.8111 0.9135 0.9015 IR Inten -- 4.2342 1.7861 0.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 0.04 0.03 -0.05 0.03 -0.05 -0.03 2 1 -0.03 0.34 -0.02 0.02 -0.37 0.04 0.01 -0.48 0.07 3 1 0.09 -0.46 0.05 0.09 0.17 -0.04 0.10 0.05 -0.01 4 6 0.00 0.02 0.05 0.01 0.00 -0.01 -0.03 0.03 -0.01 5 1 -0.09 0.06 -0.11 -0.14 0.10 0.01 -0.23 0.14 0.02 6 6 0.00 -0.02 0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.01 7 1 -0.09 -0.06 -0.11 0.14 0.10 -0.01 -0.23 -0.14 0.02 8 6 0.02 0.01 -0.04 -0.04 0.03 0.05 0.03 0.05 -0.03 9 1 0.08 0.46 0.05 -0.09 0.17 0.04 0.10 -0.05 -0.01 10 1 -0.03 -0.35 -0.02 -0.02 -0.37 -0.04 0.01 0.48 0.07 11 6 -0.01 -0.01 0.00 -0.07 -0.02 0.02 0.00 0.01 0.03 12 1 -0.26 -0.18 -0.02 -0.27 -0.24 -0.01 -0.17 -0.19 0.01 13 1 0.13 0.07 0.01 0.32 0.22 -0.03 0.28 0.16 0.02 14 6 -0.01 0.01 0.00 0.07 -0.02 -0.02 0.00 -0.01 0.03 15 1 -0.26 0.18 -0.02 0.27 -0.24 0.01 -0.17 0.19 0.01 16 1 0.13 -0.07 0.01 -0.32 0.22 0.03 0.28 -0.16 0.02 19 20 21 A A A Frequencies -- 1168.7652 1184.5035 1193.3088 Red. masses -- 1.2397 1.4378 1.3887 Frc consts -- 0.9977 1.1885 1.1651 IR Inten -- 0.1094 1.4584 0.1887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.01 -0.03 -0.01 0.02 0.07 -0.05 2 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 -0.03 0.17 0.01 3 1 0.02 -0.26 0.04 0.07 0.49 -0.04 0.04 0.46 -0.08 4 6 0.01 0.02 0.01 0.00 0.00 -0.02 0.02 -0.04 -0.01 5 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 0.17 -0.11 -0.01 6 6 -0.01 0.02 -0.01 0.00 0.00 0.02 0.02 0.04 -0.01 7 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 0.17 0.11 -0.01 8 6 0.01 -0.05 -0.02 0.01 -0.03 0.01 0.02 -0.07 -0.05 9 1 -0.02 -0.26 -0.04 -0.07 0.49 0.04 0.04 -0.46 -0.08 10 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 -0.03 -0.17 0.01 11 6 0.05 0.04 -0.05 0.08 0.01 0.11 -0.03 -0.06 0.06 12 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 -0.36 -0.25 0.02 13 1 0.42 0.23 0.07 0.03 0.04 -0.04 0.07 0.02 0.04 14 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 -0.03 0.06 0.06 15 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 -0.36 0.25 0.02 16 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 0.07 -0.02 0.04 22 23 24 A A A Frequencies -- 1225.9879 1268.1937 1269.7571 Red. masses -- 1.0650 1.0977 1.1221 Frc consts -- 0.9432 1.0402 1.0659 IR Inten -- 0.9953 58.6639 0.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 -0.06 0.01 0.02 -0.07 0.00 0.02 2 1 0.01 -0.31 0.03 0.26 -0.04 -0.42 0.25 -0.04 -0.40 3 1 0.03 -0.23 0.06 0.46 0.03 0.18 0.45 0.04 0.18 4 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.23 0.15 0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.23 0.15 -0.01 0.03 0.01 0.00 0.06 0.03 0.00 8 6 0.02 0.00 -0.01 -0.06 -0.01 0.02 0.07 0.00 -0.02 9 1 -0.03 -0.23 -0.06 0.45 -0.03 0.18 -0.45 0.04 -0.18 10 1 -0.01 -0.31 -0.03 0.26 0.04 -0.41 -0.25 -0.04 0.41 11 6 0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 12 1 0.43 0.20 0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 13 1 0.18 0.10 0.02 -0.01 -0.03 0.08 -0.07 -0.03 -0.07 14 6 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.43 0.20 -0.06 0.01 0.06 0.00 0.11 0.03 0.00 16 1 -0.18 0.10 -0.02 -0.01 0.03 0.08 0.07 -0.03 0.07 25 26 27 A A A Frequencies -- 1283.5378 1289.0356 1293.2728 Red. masses -- 2.0727 1.1009 1.2401 Frc consts -- 2.0119 1.0778 1.2221 IR Inten -- 0.0426 19.3847 8.7515 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 2 1 -0.10 -0.09 0.12 0.04 0.02 -0.07 -0.03 0.10 0.04 3 1 -0.07 0.04 -0.04 0.07 0.02 0.02 -0.06 0.10 -0.04 4 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 5 1 -0.38 0.26 0.03 0.02 -0.02 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 7 1 0.38 0.26 -0.03 -0.02 -0.02 0.00 0.02 0.00 0.00 8 6 0.03 -0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 9 1 0.07 0.04 0.04 -0.07 0.02 -0.02 -0.06 -0.10 -0.04 10 1 0.10 -0.09 -0.12 -0.04 0.02 0.07 -0.03 -0.10 0.04 11 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 0.08 -0.03 12 1 -0.33 -0.24 -0.05 0.27 -0.41 -0.01 0.17 -0.47 -0.02 13 1 -0.09 -0.10 0.11 0.04 -0.10 0.48 -0.11 -0.15 0.41 14 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 -0.08 -0.03 15 1 0.33 -0.25 0.05 -0.27 -0.41 0.01 0.17 0.48 -0.02 16 1 0.09 -0.10 -0.11 -0.04 -0.10 -0.47 -0.11 0.15 0.42 28 29 30 A A A Frequencies -- 1308.1747 1323.8154 1344.8226 Red. masses -- 1.8232 1.2997 1.7429 Frc consts -- 1.8383 1.3419 1.8572 IR Inten -- 11.6418 4.0099 25.1684 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.01 -0.01 -0.07 0.02 -0.02 0.16 -0.02 2 1 0.01 -0.21 0.05 0.00 0.32 -0.06 -0.03 -0.39 0.09 3 1 -0.05 -0.26 0.02 0.00 0.24 -0.02 -0.02 -0.31 0.03 4 6 0.01 -0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 5 1 0.05 -0.06 -0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 6 6 0.01 0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 7 1 0.05 0.06 -0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 8 6 0.02 -0.14 -0.01 -0.01 0.07 0.02 0.02 0.15 0.02 9 1 -0.05 0.26 0.02 0.00 -0.24 -0.03 0.02 -0.30 -0.03 10 1 0.01 0.21 0.05 0.01 -0.32 -0.06 0.03 -0.39 -0.09 11 6 -0.08 -0.08 -0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 12 1 0.37 -0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 13 1 0.28 0.04 0.35 0.27 0.15 0.04 -0.24 -0.19 0.06 14 6 -0.08 0.08 -0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 15 1 0.37 0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 16 1 0.28 -0.04 0.35 0.27 -0.15 0.04 0.24 -0.19 -0.06 31 32 33 A A A Frequencies -- 1354.3089 1800.9430 2663.6961 Red. masses -- 2.0037 9.2572 1.0776 Frc consts -- 2.1654 17.6900 4.5049 IR Inten -- 1.0932 0.6439 1.3310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 0.04 2 1 -0.05 -0.13 0.05 -0.03 0.19 0.06 -0.30 -0.03 -0.18 3 1 -0.03 -0.07 0.01 -0.04 0.11 -0.07 0.16 -0.05 -0.38 4 6 0.09 -0.14 -0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 5 1 -0.45 0.24 0.03 0.10 0.23 0.00 0.01 0.01 0.00 6 6 0.09 0.14 -0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 7 1 -0.44 -0.24 0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 8 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 -0.04 9 1 -0.03 0.07 0.01 0.04 0.11 0.07 -0.15 -0.05 0.37 10 1 -0.05 0.13 0.05 0.02 0.19 -0.06 0.28 -0.03 0.17 11 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 12 1 -0.18 -0.11 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.37 13 1 -0.31 -0.18 0.00 -0.03 -0.02 0.01 -0.14 0.24 0.06 14 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 15 1 -0.18 0.11 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.36 16 1 -0.31 0.18 0.00 0.03 -0.02 -0.01 0.14 0.23 -0.06 34 35 36 A A A Frequencies -- 2665.6284 2678.0260 2686.5436 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5901 4.6340 IR Inten -- 26.4110 10.3586 77.8171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 0.01 0.01 0.02 2 1 0.34 0.03 0.21 0.28 0.03 0.18 -0.20 -0.02 -0.13 3 1 -0.18 0.06 0.43 -0.12 0.04 0.29 0.08 -0.02 -0.17 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 8 6 -0.01 0.01 -0.05 0.01 -0.01 0.04 0.01 -0.01 0.03 9 1 -0.18 -0.06 0.45 0.12 0.04 -0.29 0.08 0.02 -0.18 10 1 0.35 -0.03 0.22 -0.28 0.03 -0.17 -0.21 0.02 -0.13 11 6 -0.01 0.01 0.02 0.01 -0.02 -0.04 -0.02 0.03 0.04 12 1 0.01 0.01 -0.23 -0.02 -0.03 0.39 0.01 0.03 -0.39 13 1 0.10 -0.17 -0.04 -0.18 0.30 0.08 0.25 -0.42 -0.11 14 6 -0.01 -0.01 0.02 -0.01 -0.02 0.04 -0.02 -0.03 0.04 15 1 0.01 -0.01 -0.24 0.02 -0.03 -0.39 0.02 -0.03 -0.39 16 1 0.10 0.18 -0.04 0.18 0.30 -0.08 0.25 0.42 -0.11 37 38 39 A A A Frequencies -- 2738.6545 2740.0948 2743.6962 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6406 4.6334 IR Inten -- 57.6191 2.5389 25.2934 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 2 1 -0.42 -0.05 -0.30 0.40 0.05 0.29 0.00 0.00 0.00 3 1 -0.15 0.06 0.45 0.15 -0.06 -0.44 -0.01 0.00 0.04 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.04 0.06 0.00 -0.06 -0.09 0.00 -0.02 -0.03 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.04 -0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 8 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 9 1 -0.14 -0.06 0.43 -0.15 -0.06 0.45 0.01 0.00 -0.04 10 1 -0.41 0.05 -0.29 -0.42 0.05 -0.30 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.02 12 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 0.45 13 1 -0.05 0.09 0.03 0.02 -0.03 -0.01 0.26 -0.43 -0.14 14 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.02 15 1 0.00 0.00 -0.05 0.00 0.00 0.01 0.04 0.00 -0.46 16 1 -0.05 -0.09 0.03 -0.02 -0.04 0.01 -0.27 -0.44 0.15 40 41 42 A A A Frequencies -- 2745.8229 2747.7230 2759.5876 Red. masses -- 1.0664 1.0551 1.0771 Frc consts -- 4.7372 4.6932 4.8327 IR Inten -- 83.4788 25.5654 48.9280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 2 1 0.05 0.00 0.03 0.05 0.00 0.04 0.08 0.01 0.05 3 1 0.00 0.00 0.00 0.04 -0.01 -0.10 0.02 -0.01 -0.06 4 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 5 1 0.36 0.57 -0.03 0.11 0.17 -0.01 0.37 0.58 -0.03 6 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 7 1 0.36 -0.56 -0.02 0.11 -0.17 -0.01 -0.37 0.59 0.03 8 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.04 0.01 -0.10 -0.02 -0.01 0.06 10 1 0.04 0.00 0.03 0.05 0.00 0.04 -0.08 0.01 -0.05 11 6 -0.01 0.01 -0.01 0.02 -0.03 0.03 0.00 0.00 0.00 12 1 -0.01 0.00 0.16 0.04 0.01 -0.51 0.00 0.00 0.02 13 1 0.07 -0.12 -0.04 -0.21 0.35 0.12 0.01 -0.02 -0.01 14 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 0.00 0.00 0.00 15 1 -0.01 0.00 0.16 0.04 -0.01 -0.50 0.00 0.00 -0.02 16 1 0.07 0.11 -0.04 -0.21 -0.35 0.12 -0.01 -0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.08157 397.39065 709.18096 X 1.00000 0.00062 -0.00247 Y -0.00062 1.00000 -0.00001 Z 0.00247 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21796 0.12213 Rotational constants (GHZ): 4.71111 4.54148 2.54482 Zero-point vibrational energy 356543.1 (Joules/Mol) 85.21585 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.80 350.69 494.08 675.50 690.76 (Kelvin) 967.11 1099.26 1159.95 1321.62 1336.91 1355.99 1382.25 1431.64 1478.90 1541.97 1595.47 1614.65 1663.45 1681.59 1704.23 1716.90 1763.92 1824.65 1826.90 1846.72 1854.63 1860.73 1882.17 1904.67 1934.90 1948.55 2591.15 3832.46 3835.24 3853.08 3865.33 3940.31 3942.38 3947.56 3950.62 3953.36 3970.43 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106834 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100649 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.938 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.943 9.627 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.775 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724208D-49 -49.140137 -113.149347 Total V=0 0.210590D+14 13.323438 30.678350 Vib (Bot) 0.210662D-61 -61.676414 -142.015191 Vib (Bot) 1 0.171163D+01 0.233410 0.537447 Vib (Bot) 2 0.803086D+00 -0.095238 -0.219293 Vib (Bot) 3 0.539557D+00 -0.267963 -0.617007 Vib (Bot) 4 0.359419D+00 -0.444399 -1.023267 Vib (Bot) 5 0.348327D+00 -0.458013 -1.054614 Vib (V=0) 0.612578D+01 0.787161 1.812506 Vib (V=0) 1 0.228317D+01 0.358537 0.825563 Vib (V=0) 2 0.144602D+01 0.160173 0.368813 Vib (V=0) 3 0.123561D+01 0.091881 0.211565 Vib (V=0) 4 0.111578D+01 0.047578 0.109552 Vib (V=0) 5 0.110937D+01 0.045076 0.103792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117620D+06 5.070479 11.675210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011023 0.000043849 0.000015010 2 1 -0.000004166 -0.000003953 -0.000000908 3 1 0.000003470 0.000002609 0.000000442 4 6 -0.000017594 -0.000008315 -0.000007596 5 1 -0.000007455 -0.000005583 -0.000006579 6 6 0.000061609 -0.000018687 0.000003109 7 1 0.000000617 0.000016027 0.000005884 8 6 0.000020906 -0.000013922 -0.000006804 9 1 -0.000014158 -0.000002574 -0.000008392 10 1 -0.000016513 0.000004593 -0.000001296 11 6 0.000017416 -0.000030522 -0.000021223 12 1 -0.000013448 0.000012045 0.000003234 13 1 -0.000005037 0.000006476 -0.000000723 14 6 -0.000018204 0.000010262 0.000024048 15 1 -0.000007370 -0.000006652 0.000012252 16 1 0.000010950 -0.000005652 -0.000010460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061609 RMS 0.000015942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042661 RMS 0.000008445 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 --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03286 0.03378 Eigenvalues --- 0.03419 0.03962 0.04498 0.05968 0.06622 Eigenvalues --- 0.06831 0.07625 0.07642 0.07831 0.09213 Eigenvalues --- 0.09506 0.10802 0.10836 0.14154 0.15159 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25397 Eigenvalues --- 0.25456 0.25485 0.25958 0.27120 0.27345 Eigenvalues --- 0.27977 0.32126 0.36330 0.36527 0.38195 Eigenvalues --- 0.43744 0.71686 Angle between quadratic step and forces= 75.16 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038651 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09359 0.00000 0.00000 0.00000 0.00000 2.09358 R2 2.09851 0.00000 0.00000 0.00000 0.00000 2.09851 R3 2.83629 -0.00003 0.00000 -0.00011 -0.00011 2.83618 R4 2.90475 0.00002 0.00000 0.00005 0.00005 2.90481 R5 2.05700 -0.00001 0.00000 -0.00002 -0.00002 2.05698 R6 2.52655 -0.00004 0.00000 -0.00006 -0.00006 2.52649 R7 2.05690 0.00001 0.00000 0.00008 0.00008 2.05698 R8 2.83616 0.00002 0.00000 0.00001 0.00001 2.83618 R9 2.09854 0.00000 0.00000 -0.00003 -0.00003 2.09851 R10 2.09349 0.00002 0.00000 0.00009 0.00009 2.09358 R11 2.90486 -0.00001 0.00000 -0.00006 -0.00006 2.90481 R12 2.09198 0.00000 0.00000 0.00004 0.00004 2.09202 R13 2.08771 -0.00001 0.00000 -0.00006 -0.00006 2.08765 R14 2.89999 0.00000 0.00000 0.00002 0.00002 2.90000 R15 2.09205 -0.00001 0.00000 -0.00003 -0.00003 2.09202 R16 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A1 1.84903 0.00000 0.00000 -0.00002 -0.00002 1.84901 A2 1.92050 0.00000 0.00000 0.00003 0.00003 1.92053 A3 1.91468 0.00000 0.00000 -0.00008 -0.00008 1.91460 A4 1.89545 0.00000 0.00000 0.00008 0.00008 1.89553 A5 1.91680 0.00000 0.00000 0.00005 0.00005 1.91684 A6 1.96378 0.00000 0.00000 -0.00005 -0.00005 1.96373 A7 2.00577 0.00000 0.00000 0.00006 0.00006 2.00583 A8 2.15388 0.00000 0.00000 -0.00004 -0.00004 2.15385 A9 2.12342 0.00000 0.00000 -0.00002 -0.00002 2.12340 A10 2.12353 -0.00002 0.00000 -0.00013 -0.00013 2.12340 A11 2.15369 0.00002 0.00000 0.00016 0.00016 2.15385 A12 2.00585 0.00000 0.00000 -0.00002 -0.00002 2.00583 A13 1.89538 0.00000 0.00000 0.00015 0.00015 1.89553 A14 1.92066 0.00000 0.00000 -0.00012 -0.00012 1.92053 A15 1.96365 -0.00001 0.00000 0.00008 0.00008 1.96373 A16 1.84921 -0.00001 0.00000 -0.00020 -0.00020 1.84901 A17 1.91678 0.00000 0.00000 0.00006 0.00006 1.91684 A18 1.91458 0.00001 0.00000 0.00002 0.00002 1.91460 A19 1.91197 0.00000 0.00000 -0.00014 -0.00014 1.91183 A20 1.92144 0.00000 0.00000 0.00003 0.00003 1.92148 A21 1.93510 0.00000 0.00000 0.00012 0.00012 1.93521 A22 1.85582 0.00001 0.00000 0.00018 0.00018 1.85599 A23 1.91323 -0.00001 0.00000 -0.00021 -0.00021 1.91302 A24 1.92463 0.00000 0.00000 0.00002 0.00002 1.92465 A25 1.93510 -0.00001 0.00000 0.00011 0.00011 1.93521 A26 1.91186 0.00000 0.00000 -0.00003 -0.00003 1.91183 A27 1.92133 0.00001 0.00000 0.00015 0.00015 1.92148 A28 1.91300 0.00000 0.00000 0.00001 0.00001 1.91302 A29 1.92474 0.00000 0.00000 -0.00010 -0.00010 1.92465 A30 1.85616 -0.00001 0.00000 -0.00017 -0.00017 1.85599 D1 0.73890 0.00000 0.00000 0.00008 0.00008 0.73898 D2 -2.41883 0.00001 0.00000 0.00018 0.00018 -2.41865 D3 -1.27773 0.00000 0.00000 0.00005 0.00005 -1.27768 D4 1.84772 0.00001 0.00000 0.00015 0.00015 1.84788 D5 2.87973 0.00000 0.00000 -0.00003 -0.00003 2.87970 D6 -0.27800 0.00001 0.00000 0.00007 0.00007 -0.27793 D7 0.80188 0.00001 0.00000 0.00030 0.00030 0.80218 D8 -1.23297 0.00000 0.00000 0.00015 0.00015 -1.23282 D9 2.91571 0.00000 0.00000 0.00002 0.00002 2.91573 D10 2.82740 0.00001 0.00000 0.00025 0.00025 2.82766 D11 0.79256 0.00000 0.00000 0.00010 0.00010 0.79266 D12 -1.34195 0.00000 0.00000 -0.00003 -0.00003 -1.34198 D13 -1.34222 0.00001 0.00000 0.00035 0.00035 -1.34187 D14 2.90612 0.00000 0.00000 0.00020 0.00020 2.90631 D15 0.77161 0.00000 0.00000 0.00007 0.00007 0.77168 D16 -3.13257 0.00000 0.00000 -0.00040 -0.00040 -3.13297 D17 0.02630 0.00000 0.00000 -0.00060 -0.00060 0.02570 D18 -0.00818 0.00000 0.00000 -0.00029 -0.00029 -0.00846 D19 -3.13249 0.00000 0.00000 -0.00049 -0.00049 -3.13297 D20 1.84669 0.00000 0.00000 0.00118 0.00118 1.84787 D21 -2.41960 0.00000 0.00000 0.00095 0.00095 -2.41865 D22 -0.27888 0.00000 0.00000 0.00095 0.00095 -0.27793 D23 -1.27868 0.00000 0.00000 0.00100 0.00100 -1.27768 D24 0.73821 0.00000 0.00000 0.00077 0.00077 0.73898 D25 2.87894 0.00000 0.00000 0.00076 0.00076 2.87970 D26 0.77249 -0.00001 0.00000 -0.00081 -0.00081 0.77168 D27 -1.34099 0.00000 0.00000 -0.00088 -0.00088 -1.34187 D28 2.90707 0.00000 0.00000 -0.00075 -0.00075 2.90632 D29 -1.34088 -0.00001 0.00000 -0.00110 -0.00110 -1.34198 D30 2.82883 -0.00001 0.00000 -0.00117 -0.00117 2.82766 D31 0.79370 0.00000 0.00000 -0.00104 -0.00104 0.79266 D32 2.91663 0.00000 0.00000 -0.00090 -0.00090 2.91573 D33 0.80315 0.00000 0.00000 -0.00097 -0.00097 0.80218 D34 -1.23198 0.00000 0.00000 -0.00084 -0.00084 -1.23282 D35 -1.03557 0.00001 0.00000 0.00031 0.00031 -1.03526 D36 1.07723 0.00000 0.00000 0.00036 0.00036 1.07759 D37 3.11503 0.00000 0.00000 0.00010 0.00010 3.11513 D38 1.07752 0.00000 0.00000 0.00007 0.00007 1.07759 D39 -3.09287 0.00000 0.00000 0.00012 0.00012 -3.09275 D40 -1.05507 -0.00001 0.00000 -0.00013 -0.00013 -1.05520 D41 3.11496 0.00000 0.00000 0.00017 0.00017 3.11513 D42 -1.05542 0.00000 0.00000 0.00022 0.00022 -1.05520 D43 0.98238 -0.00001 0.00000 -0.00003 -0.00003 0.98234 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001695 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-4.012979D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1079 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1105 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1105 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1078 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1048 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1071 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9417 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0364 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.7031 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6015 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.8243 -DE/DX = 0.0 ! ! A6 A(4,1,11) 112.5163 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9221 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4083 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.663 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6694 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.3972 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9267 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.5974 -DE/DX = 0.0 ! ! A14 A(6,8,10) 110.0455 -DE/DX = 0.0 ! ! A15 A(6,8,14) 112.509 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9521 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.8233 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.6972 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.5479 -DE/DX = 0.0 ! ! A20 A(1,11,13) 110.0905 -DE/DX = 0.0 ! ! A21 A(1,11,14) 110.8728 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3305 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.62 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2731 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8729 -DE/DX = 0.0 ! ! A26 A(8,14,15) 109.5415 -DE/DX = 0.0 ! ! A27 A(8,14,16) 110.0838 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6071 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2797 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3502 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 42.3359 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -138.5888 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -73.2085 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 105.8668 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 164.9965 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -15.9282 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 45.9442 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -70.6439 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 167.0576 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 161.9982 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 45.4101 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -76.8883 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -76.9036 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 166.5083 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 44.2099 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.4832 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 1.507 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.4684 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -179.4782 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 105.8077 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -138.6328 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -15.9784 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -73.263 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 42.2965 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 164.9509 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 44.2604 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -76.8328 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 166.5627 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -76.8269 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 162.0799 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 45.4754 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 167.1106 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 46.0173 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -70.5872 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -59.3338 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 61.7207 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 178.478 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 61.7371 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -177.2083 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -60.4511 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 178.4741 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -60.4713 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 56.2859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C6H10|EM2815|07-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.9922454231,1.7478187742,-0.4260496939|H,-0.0 717330283,1.82499274,0.1855845823|H,-0.6535336909,1.7035093251,-1.4826 909745|C,-1.8347953526,2.9765754941,-0.2444997492|H,-1.2824288183,3.91 45029193,-0.2370520209|C,-3.1655075762,2.9447660301,-0.1190102067|H,-3 .7498975118,3.8548793327,0.0032188519|C,-3.9645653682,1.6743477908,-0. 1127356273|H,-4.2980348507,1.4708362524,0.9267770576|H,-4.8890716892,1 .8042953435,-0.7091301339|C,-1.7470361794,0.458066778,-0.0660541344|H, -1.7981516738,0.3538206693,1.0348693774|H,-1.1917433752,-0.4224436236, -0.4360054514|C,-3.16670019,0.4746548918,-0.6485463291|H,-3.1144552033 ,0.5282365049,-1.7530793893|H,-3.6905885689,-0.4675765526,-0.407328928 6||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=2.444e-010|RMS F=1.594e-005|ZeroPoint=0.1358001|Thermal=0.1414955|Dipole=0.0027231,-0 .1459446,-0.0102056|DipoleDeriv=-0.402327,0.0064596,-0.003734,0.021566 7,-0.1689388,-0.0382472,0.0529781,-0.0232202,-0.3050532,0.1697053,0.00 10496,0.0093506,-0.0043808,0.0849594,0.0050139,0.0160072,0.0096774,0.1 488884,0.1443978,-0.000312,-0.0016127,0.0214105,0.0886274,-0.0022754,- 0.0340494,0.0044065,0.165571,-0.0793163,-0.176489,-0.021182,-0.2740767 ,-0.1452185,0.0506762,-0.0423301,0.0273287,-0.1627918,0.1263115,0.0600 355,0.0017119,0.1229168,0.1498655,-0.0097565,0.0040835,-0.0059073,0.14 27764,-0.0952153,0.1791736,0.005455,0.278783,-0.1190474,-0.0459803,-0. 0027096,-0.0230861,-0.1732435,0.132686,-0.0602248,-0.0070843,-0.122836 7,0.1413011,0.009894,-0.0133863,0.005985,0.1450531,-0.4008613,-0.01354 72,-0.0068198,-0.0365323,-0.1817127,0.0556674,0.0479272,0.0425628,-0.2 938072,0.1449048,0.0024328,-0.0012786,-0.0145451,0.0899818,-0.0084287, -0.036262,-0.0162743,0.163717,0.1695853,0.0004858,0.0096353,0.0049914, 0.0883292,-0.0132327,0.0171408,-0.0176843,0.1456372,-0.1449812,0.11949 76,0.0259592,0.1157682,-0.246132,-0.0163653,0.0022206,-0.0072909,-0.26 08362,0.0896467,-0.0202365,-0.0074064,-0.0199397,0.114803,0.0017481,0. 0089743,-0.0148338,0.1481837,0.0979472,-0.0268051,-0.0056274,-0.029033 ,0.1206234,0.0087277,-0.0111015,0.0099667,0.1232243,-0.1368468,-0.1181 37,0.0086402,-0.1110968,-0.2576607,0.0180518,-0.0140299,0.0081289,-0.2 572568,0.0883029,0.0201588,-0.0044252,0.0176084,0.1149529,-0.0068037,0 .0111943,0.0103971,0.1493976,0.0960219,0.0264586,-0.0015842,0.0293951, 0.1252346,-0.0086905,-0.0066463,-0.0101572,0.1205266|Polar=59.4020089, 0.5556299,39.6500859,-3.068275,0.6932932,29.0554737|HyperPolar=-2.2939 708,43.7337457,2.165129,10.3857364,3.2665154,-5.8368406,1.3593119,-0.7 129503,-5.8779056,-1.2464405|PG=C01 [X(C6H10)]|NImag=0||0.46617448,-0. 01355116,0.49080573,-0.00791387,-0.00524041,0.40007459,-0.15308700,-0. 01054949,-0.08159506,0.19841165,-0.01008012,-0.03509626,-0.00594723,0. 01237753,0.05121813,-0.08332656,-0.00659444,-0.08867813,0.10176969,0.0 0640022,0.10215443,-0.04799343,0.00121145,0.04966394,0.00312501,-0.001 27317,-0.01676725,0.06200550,0.00247383,-0.03319721,-0.00975651,-0.000 25403,0.00357047,-0.00204848,-0.00337126,0.04966134,0.04967246,-0.0063 7676,-0.19297420,-0.00299102,-0.00185674,-0.02187880,-0.06986780,0.009 20217,0.23787350,-0.11048115,0.07880382,0.00868815,-0.02653036,0.02336 685,-0.00325980,-0.00972815,0.01371210,0.01264851,0.88296876,0.0821928 5,-0.17883798,-0.01567233,0.01460060,-0.00496721,0.00284996,0.01266800 ,-0.00837492,-0.01282184,-0.00834077,0.48951931,0.01125922,-0.01752926 ,-0.06359382,-0.01080746,0.01085571,0.00330423,0.01940082,-0.02226823, -0.01026163,-0.07436747,0.02565969,0.15756357,0.00517941,0.01044944,0. 00071476,0.00033493,0.00081452,-0.00000707,0.00007259,0.00038497,-0.00 008173,-0.08082305,-0.08032161,-0.00130825,0.11242759,-0.00180257,-0.0 3630801,-0.00269838,0.00026274,-0.00046533,0.00023989,0.00034279,-0.00 068621,-0.00035262,-0.08167899,-0.17083823,-0.00060632,0.09640988,0.21 366741,-0.00065715,-0.00430607,0.00635200,-0.00000894,0.00022928,0.000 36674,-0.00002575,-0.00006928,0.00005923,-0.00111560,-0.00072030,-0.04 084588,-0.00223922,0.00331298,0.02306327,-0.03785344,0.02237136,0.0069 0290,-0.00017335,0.00118458,0.00011891,-0.00031272,0.00073186,-0.00048 251,-0.59251650,-0.01819793,0.05038085,-0.03296211,-0.01518779,0.00253 248,0.88155362,0.02983090,-0.00410098,-0.00398419,0.00100068,-0.001909 44,-0.00051104,0.00088865,-0.00117012,0.00024178,-0.00713659,-0.065909 65,0.00025835,-0.02925797,-0.00517506,0.00211160,0.03208650,0.49201362 ,0.00705627,-0.00269542,0.00550037,0.00006981,-0.00052683,-0.00016667, 0.00003661,-0.00002972,-0.00009100,0.05114535,0.00089131,-0.06133714,0 .00183063,0.00085113,0.00530664,-0.07142228,0.01882251,0.15658462,-0.0 0240971,-0.00041975,0.00090832,-0.00017460,0.00024630,0.00008808,-0.00 019200,0.00023369,0.00002433,-0.03444810,0.02769406,0.00587798,-0.0008 1583,0.00003891,-0.00017994,-0.08652534,0.08260426,0.01041697,0.119185 12,-0.00067807,0.00045177,-0.00028369,0.00007680,0.00011866,0.00003171 ,0.00008861,-0.00001241,-0.00014560,0.01365843,-0.00309819,-0.00200482 ,-0.00007738,0.00102021,0.00027189,0.08392275,-0.16285593,-0.01684805, -0.09839132,0.20420849,0.00118840,-0.00058226,0.00845005,0.00067792,-0 .00089072,-0.00015869,-0.00080674,0.00112279,0.00019624,0.00465278,-0. 00327503,0.00471672,-0.00018791,0.00026294,-0.00281768,0.01079320,-0.0 1672427,-0.04314004,-0.01625139,0.02239031,0.02577819,-0.00230760,-0.0 0038112,0.00029953,0.00026064,0.00001400,-0.00000147,0.00007385,-0.000 10217,-0.00016516,-0.03598946,-0.03161210,0.00267684,-0.00243988,0.000 40576,0.00126397,-0.10498053,-0.08038569,-0.00046739,0.00542879,0.0033 3182,-0.00034253,0.46526952,0.00025706,-0.00002236,0.00015402,-0.00000 218,-0.00002365,-0.00000185,-0.00004303,-0.00000026,0.00004526,-0.0242 0801,-0.00673060,0.00127599,0.00018896,0.00051243,-0.00049587,-0.07665 414,-0.18678083,0.00075512,-0.00899684,-0.03669487,-0.00176397,0.01383 140,0.48854242,0.00034156,0.00031236,-0.00324938,-0.00026802,0.0002962 5,0.00001699,0.00026592,-0.00045975,-0.00014817,0.00352329,0.00257745, 0.00625380,0.00095966,-0.00080546,0.00841897,-0.00247939,-0.00118720,- 0.06124453,-0.00063832,-0.00335432,0.00648979,-0.00636475,0.01740205,0 .40328288,0.00006883,0.00000982,0.00025301,-0.00001571,-0.00001385,0.0 0001201,-0.00005976,0.00002365,0.00003710,-0.00026081,-0.00085443,-0.0 0008368,-0.00018209,0.00001413,-0.00077190,-0.00871604,-0.01512342,0.0 1666254,0.00009587,-0.00030840,-0.00007200,-0.04752834,-0.00850849,0.0 4809893,0.06130965,0.00012759,-0.00005579,0.00048179,0.00003852,-0.000 03692,-0.00000187,-0.00003260,0.00005522,-0.00000262,-0.00062677,-0.00 117083,-0.00011929,-0.00024239,0.00011919,-0.00116073,-0.01523040,-0.0 1433704,0.02240878,-0.00034086,-0.00075404,-0.00004640,-0.00976379,-0. 03918977,0.03326719,0.01336738,0.05682178,-0.00014768,-0.00003804,-0.0 0008805,0.00001166,0.00000069,0.00005815,0.00003292,0.00001633,-0.0000 3326,-0.00056702,-0.00040866,-0.00014251,-0.00001370,0.00013558,0.0000 5542,0.01016675,0.01273600,-0.00531629,-0.00014306,0.00023575,0.000101 98,0.04803910,0.02988072,-0.18744579,-0.06772190,-0.03728815,0.2314076 1,0.00026020,0.00004809,-0.00025366,-0.00004065,0.00001248,-0.00000855 ,-0.00001480,-0.00003901,0.00000650,-0.00010010,-0.00093545,-0.0000801 0,-0.00016149,-0.00017603,0.00062769,-0.02523473,-0.01370982,-0.012377 02,0.00037137,-0.00023193,-0.00003368,-0.15419824,0.01779676,-0.079856 32,0.00301045,0.00067652,-0.00306598,0.19975698,-0.00000450,0.00001903 ,-0.00030488,-0.00001215,-0.00001332,0.00000491,0.00001276,-0.00003613 ,-0.00001360,-0.00112454,-0.00209360,0.00026026,-0.00026424,-0.0000205 9,0.00093332,-0.02343823,-0.00416729,-0.01220993,-0.00077899,-0.000419 51,-0.00033816,0.01758194,-0.03650946,0.01040199,0.00361570,0.00267860 ,0.00520911,-0.02141318,0.05232211,-0.00000292,0.00000180,-0.00002498, -0.00001006,-0.00000609,-0.00000721,0.00001395,-0.00001089,0.00005642, -0.00005719,0.00024552,-0.00005687,0.00005289,-0.00000857,-0.00003289, -0.00641114,-0.00397400,0.00120932,-0.00010872,-0.00035026,0.00028555, -0.08165335,0.01098285,-0.08617575,-0.01656639,0.00492787,-0.02086774, 0.09961996,-0.00980188,0.09972689,-0.08983623,-0.05409495,0.01684890,- 0.02096520,-0.02368371,0.00011868,-0.00615846,-0.01192586,0.01075578,0 .00903156,0.00651963,-0.00255954,-0.00083285,0.00140803,0.00047295,-0. 00052372,0.00229749,-0.00044280,0.00007740,-0.00016882,0.00018841,-0.0 3007814,0.01650809,-0.00277946,-0.00034271,-0.00000138,0.00017420,-0.0 0077985,0.00140567,0.00077484,0.46360801,-0.05735380,-0.15180595,0.029 20351,-0.01536766,-0.00978593,-0.00130955,-0.00879840,-0.00720202,0.01 112025,-0.00328529,-0.04194285,0.00432548,0.00154758,-0.00164187,-0.00 030108,0.00189671,-0.00308527,0.00039487,-0.00021574,0.00020437,-0.000 14221,0.02433410,-0.00435138,0.00482163,-0.00005074,-0.00006135,0.0001 7388,0.00130173,-0.00186960,-0.00097436,0.00228363,0.45828183,0.017147 66,0.02955350,-0.06619906,-0.00731972,-0.00890211,0.00440151,0.0175492 6,0.02266339,-0.01295646,-0.00084423,0.00044465,0.00391060,0.00024626, -0.00039537,0.00014179,-0.00043918,0.00042969,0.00088348,0.00000887,0. 00001397,-0.00019882,0.00347329,0.00123962,0.00608072,0.00010970,-0.00 006569,-0.00006345,0.00054471,-0.00079628,-0.00019829,0.00964544,-0.00 871256,0.42752047,-0.00186609,-0.00841818,0.01415297,-0.00032011,-0.00 060528,0.00063805,-0.00054642,-0.00136292,0.00050992,-0.00009031,0.000 14351,-0.00008961,-0.00001435,0.00006543,-0.00002767,0.00002391,0.0002 3396,0.00008075,-0.00001134,0.00000953,-0.00001902,-0.00026622,0.00033 571,-0.00019376,-0.00049776,0.00021425,-0.00002323,0.00006062,-0.00007 789,-0.00007458,-0.03397642,-0.00004098,0.00976734,0.04867147,-0.00917 003,-0.01075937,0.02572370,-0.00036630,0.00018648,0.00048351,-0.001462 84,-0.00214212,0.00070794,-0.00017886,-0.00026921,0.00028502,-0.000059 96,0.00001006,0.00002471,0.00014476,-0.00013048,-0.00001222,0.00001932 ,-0.00003163,0.00004388,0.00042695,-0.00029881,0.00029463,0.00031659,0 .00000662,0.00001218,0.00002686,0.00000305,0.00000112,0.00002580,-0.03 567576,0.01363539,0.00529635,0.04554153,0.00795702,0.01318456,-0.01424 945,0.00032823,0.00003712,0.00048595,0.00043844,0.00073286,-0.00023434 ,-0.00022774,0.00023320,-0.00007676,0.00008672,-0.00004089,0.00003852, -0.00001581,-0.00007672,-0.00011792,-0.00002509,0.00003977,0.00002969, -0.00010959,0.00045457,-0.00007982,-0.00006415,0.00002964,0.00017578,0 .00001472,-0.00010485,-0.00003797,0.00905900,0.01545499,-0.20997278,-0 .00638733,-0.02525896,0.26114819,0.00587489,-0.00822057,-0.00226667,0. 00006718,-0.00053486,0.00002236,0.00050914,-0.00027479,-0.00012439,-0. 00069936,-0.00139700,0.00040222,0.00019891,-0.00021664,-0.00003310,0.0 0003035,-0.00020507,-0.00004755,-0.00003624,0.00001823,-0.00001919,-0. 00283671,0.00019388,-0.00121201,0.00004106,-0.00001764,-0.00006730,-0. 00028257,0.00042983,0.00018400,-0.07875392,0.07077945,0.03018053,0.000 73901,0.00414478,0.00536302,0.10452500,0.00340742,-0.03645389,-0.00497 460,-0.00043720,-0.00065240,-0.00022550,0.00010533,-0.00039354,0.00040 599,-0.00129260,-0.00226366,0.00057619,0.00022118,-0.00035612,-0.00003 742,-0.00021334,0.00016428,0.00004321,-0.00001708,0.00000219,-0.000057 66,-0.00013387,0.00029504,0.00004002,0.00004059,-0.00000949,-0.0000520 3,0.00002299,0.00003421,0.00003845,0.07034383,-0.14557723,-0.04791726, 0.00300934,-0.00034041,-0.00587943,-0.08665455,0.18771720,-0.00122054, 0.00341973,0.00416674,-0.00012332,-0.00017339,0.00003031,0.00005062,0. 00085193,0.00030847,0.00039266,0.00080604,-0.00000370,-0.00007867,0.00 008998,0.00003129,0.00007184,-0.00008405,-0.00002306,0.00001190,-0.000 02325,0.00000741,-0.00124859,0.00006411,-0.00030792,0.00001767,-0.0000 3829,-0.00001685,-0.00007897,0.00015187,0.00010472,0.03152427,-0.05040 116,-0.05570526,0.01243792,-0.01777428,-0.01552259,-0.03509204,0.05716 410,0.06182146,-0.02864367,-0.01682201,-0.00493978,-0.00068486,-0.0014 5272,0.00054336,-0.00034288,-0.00003345,0.00017729,-0.00038571,-0.0021 2748,-0.00073142,0.00006470,0.00013706,0.00020426,0.00907369,-0.004369 49,-0.00306591,-0.00072961,-0.00142628,0.00026899,-0.09363062,0.052916 01,0.02558648,-0.00678118,0.01019222,0.01266477,-0.02232928,0.02302755 ,0.00341392,-0.17429047,0.00317308,-0.05113138,-0.00898263,0.00113724, -0.01483543,-0.02834795,0.01153219,-0.00610804,0.46380744,-0.02543946, -0.00472745,-0.00638555,-0.00131875,-0.00217927,0.00072279,0.00002518, -0.00004737,-0.00016511,-0.00173034,-0.00303433,-0.00096019,0.00020794 ,0.00019082,0.00020372,0.00510168,-0.04042530,-0.01069845,-0.00153318, -0.00180679,0.00004652,0.05609992,-0.13819344,-0.03894512,0.00612512,- 0.00205710,-0.00921420,0.01584876,-0.00956041,-0.00071046,-0.00001877, -0.05625093,-0.00002183,0.00132798,0.00344736,0.00155666,0.02145918,-0 .00268251,0.00548154,-0.00328836,0.45499137,0.00002331,-0.00261211,0.0 0501925,0.00033592,0.00053674,0.00001724,0.00011195,0.00007201,-0.0000 7793,-0.00067022,-0.00099338,0.00068929,0.00003815,0.00004110,-0.00017 263,-0.00013095,-0.00673083,0.00234376,0.00002056,0.00013289,0.0002031 8,0.02635125,-0.03926978,-0.07593235,0.01934837,-0.02052612,-0.0174747 0,-0.00537295,0.00659193,0.00553646,-0.05137873,0.00164306,-0.08023858 ,-0.02883108,0.00214737,-0.02101417,0.00286385,0.00056728,0.00476575,0 .00884631,0.01288198,0.43054888,-0.00024269,-0.00030698,-0.00022952,0. 00005863,0.00008966,-0.00006268,-0.00047896,-0.00022534,-0.00005376,0. 00003664,-0.00023738,0.00004721,-0.00001044,-0.00000634,-0.00001846,-0 .00009144,-0.00012585,-0.00009885,-0.00001407,-0.00006204,-0.00003556, -0.00242731,0.00647793,0.01607277,-0.00064298,0.00132410,0.00072790,-0 .00035121,0.00048808,0.00073227,-0.00898960,0.00230534,-0.02873157,-0. 00278702,0.00006278,-0.00126364,-0.00015574,0.00022570,-0.00065937,-0. 03393770,-0.00132313,0.00974575,0.04901192,-0.00040938,-0.00021509,-0. 00031995,-0.00002623,-0.00001017,0.00000034,-0.00032099,-0.00000227,-0 .00003762,-0.00013560,-0.00015636,0.00000983,-0.00001520,-0.00001960,- 0.00005153,0.00021308,-0.00019168,-0.00030644,0.00004661,0.00000804,-0 .00003034,0.00812376,-0.00491302,-0.02390754,0.00143259,-0.00181127,-0 .00091723,0.00029613,0.00029247,-0.00048884,0.00052973,0.00359342,0.00 034786,0.00000835,0.00032821,0.00002187,0.00039810,0.00003778,0.000357 45,-0.00129463,-0.03517632,0.01155798,-0.00411270,0.04249065,-0.000153 67,-0.00047737,-0.00018993,0.00000724,0.00010898,-0.00002291,-0.000107 70,-0.00005641,0.00016616,-0.00003851,0.00007071,-0.00010627,-0.000026 01,-0.00004759,0.00001676,-0.00019180,-0.00025815,-0.00015391,0.000092 91,0.00003982,0.00004027,0.00961703,-0.01159012,-0.01953420,0.00067261 ,-0.00094423,-0.00046932,0.00037740,-0.00005422,0.00040934,-0.01488180 ,0.00141909,-0.02116264,-0.00126861,0.00006282,-0.00057787,-0.00027802 ,0.00037748,0.00011150,0.00910578,0.00972582,-0.21050522,-0.00742178,- 0.00604126,0.26385873,-0.00283646,-0.00012929,-0.00123393,-0.00026628, -0.00046220,0.00012240,0.00004152,0.00002876,-0.00006563,0.00001627,0. 00020486,-0.00001765,-0.00003622,-0.00001635,-0.00002372,-0.00079151,0 .00137210,0.00062292,0.00019810,0.00023806,-0.00000178,0.00565062,0.00 990645,-0.00105665,0.00050152,0.00031526,-0.00006755,0.00003323,0.0005 5216,0.00009268,-0.02718934,-0.02250859,-0.00020685,-0.00013642,-0.000 36351,-0.00031853,-0.00087326,-0.00016027,0.00010278,-0.07385922,-0.07 154422,0.01869860,0.00102188,-0.00473350,0.00449479,0.09852536,0.00020 017,0.00030356,0.00000437,-0.00002277,0.00004583,-0.00004038,-0.000040 65,-0.00002272,0.00004896,0.00019628,0.00016871,-0.00001833,0.00001419 ,-0.00000894,0.00005478,0.00126938,-0.00193835,-0.00083990,-0.00018929 ,-0.00034023,-0.00001544,-0.00177156,-0.03564182,-0.00075382,-0.000086 02,-0.00019808,-0.00048181,0.00047499,-0.00065983,0.00012749,-0.011428 63,-0.00282929,-0.00151671,-0.00013921,0.00012465,-0.00038446,0.000097 47,0.00047847,0.00010773,-0.07130073,-0.16248803,0.03395960,-0.0045737 9,-0.00425467,0.00766474,0.08730048,0.20726069,-0.00122382,-0.00002011 ,-0.00031645,-0.00007672,-0.00016167,0.00007697,0.00001053,0.00003777, -0.00000428,0.00009741,0.00011318,-0.00001348,0.00001333,0.00002141,0. 00001859,0.00060661,-0.00106961,-0.00023750,-0.00010353,-0.00014595,0. 00001634,-0.00136863,-0.00913241,0.00357441,0.00006780,-0.00092187,0.0 0011899,-0.00006358,0.00007017,0.00007304,-0.00751995,-0.00671520,0.00 375710,-0.00067201,-0.00037710,0.00000551,0.00012425,-0.00006873,0.000 23155,0.02000102,0.03648127,-0.04370802,0.01124933,0.01980571,-0.01188 045,-0.02114189,-0.03791689,0.04828749||0.00001102,-0.00004385,-0.0000 1501,0.00000417,0.00000395,0.00000091,-0.00000347,-0.00000261,-0.00000 044,0.00001759,0.00000832,0.00000760,0.00000745,0.00000558,0.00000658, -0.00006161,0.00001869,-0.00000311,-0.00000062,-0.00001603,-0.00000588 ,-0.00002091,0.00001392,0.00000680,0.00001416,0.00000257,0.00000839,0. 00001651,-0.00000459,0.00000130,-0.00001742,0.00003052,0.00002122,0.00 001345,-0.00001204,-0.00000323,0.00000504,-0.00000648,0.00000072,0.000 01820,-0.00001026,-0.00002405,0.00000737,0.00000665,-0.00001225,-0.000 01095,0.00000565,0.00001046|||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:28:05 2018.