Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 968. 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 22-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise1_ts_but_ethy_gfprint.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37624 -0.54455 0. C -0.59414 -1.82908 0.24084 H 0.61148 -0.1128 -0.08895 H -1.17033 0.17228 -0.16357 H -1.59496 -2.26109 0.31478 H 0.18879 -2.55877 0.39652 C -1.02747 -3.12033 -1.50063 C -2.03037 -2.24148 -1.47002 H -1.16494 -4.18746 -1.44047 H 0.00175 -2.78806 -1.64087 H -3.07415 -2.54638 -1.37095 C -1.79695 -0.79801 -1.6194 C -0.60361 -0.19933 -1.53966 H -2.6939 -0.194 -1.78214 H -0.47327 0.8647 -1.67114 H 0.32577 -0.72138 -1.3296 Add virtual bond connecting atoms C13 and H4 Dist= 2.90D+00. Add virtual bond connecting atoms H16 and C1 Dist= 2.86D+00. Add virtual bond connecting atoms H16 and H3 Dist= 2.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.325 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0816 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0822 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.5139 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0815 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(4,13) 1.5339 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3338 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0776 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.4698 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3375 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.08 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0865 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.513 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2961 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 97.0462 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.1554 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 106.5511 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 123.1129 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 124.1395 calculate D2E/DX2 analytically ! ! A8 A(5,2,6) 112.7439 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 72.7845 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 123.7296 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 120.7837 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 115.4209 calculate D2E/DX2 analytically ! ! A13 A(7,8,11) 122.4692 calculate D2E/DX2 analytically ! ! A14 A(7,8,12) 121.6907 calculate D2E/DX2 analytically ! ! A15 A(11,8,12) 115.8018 calculate D2E/DX2 analytically ! ! A16 A(8,12,13) 125.1154 calculate D2E/DX2 analytically ! ! A17 A(8,12,14) 115.2969 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 119.5683 calculate D2E/DX2 analytically ! ! A19 A(4,13,12) 80.3451 calculate D2E/DX2 analytically ! ! A20 A(4,13,15) 85.1311 calculate D2E/DX2 analytically ! ! A21 A(4,13,16) 105.0104 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 122.7801 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 124.0332 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 113.1845 calculate D2E/DX2 analytically ! ! A25 A(1,16,13) 73.562 calculate D2E/DX2 analytically ! ! A26 A(3,16,13) 97.8139 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.066 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 1.6869 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -1.382 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 179.3709 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,5) -116.5068 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,6) 64.2462 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,13) -100.934 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,13) 76.9659 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,13) 9.4487 calculate D2E/DX2 analytically ! ! D10 D(2,1,16,13) 114.5183 calculate D2E/DX2 analytically ! ! D11 D(4,1,16,13) -13.3454 calculate D2E/DX2 analytically ! ! D12 D(1,4,13,12) 109.7088 calculate D2E/DX2 analytically ! ! D13 D(1,4,13,15) -125.842 calculate D2E/DX2 analytically ! ! D14 D(1,4,13,16) -13.1215 calculate D2E/DX2 analytically ! ! D15 D(9,7,8,11) 0.6038 calculate D2E/DX2 analytically ! ! D16 D(9,7,8,12) -177.0499 calculate D2E/DX2 analytically ! ! D17 D(10,7,8,11) 177.5147 calculate D2E/DX2 analytically ! ! D18 D(10,7,8,12) -0.1389 calculate D2E/DX2 analytically ! ! D19 D(7,8,12,13) -13.5177 calculate D2E/DX2 analytically ! ! D20 D(7,8,12,14) 168.0967 calculate D2E/DX2 analytically ! ! D21 D(11,8,12,13) 168.681 calculate D2E/DX2 analytically ! ! D22 D(11,8,12,14) -9.7046 calculate D2E/DX2 analytically ! ! D23 D(8,12,13,4) -103.2289 calculate D2E/DX2 analytically ! ! D24 D(8,12,13,15) 179.0081 calculate D2E/DX2 analytically ! ! D25 D(8,12,13,16) -1.5677 calculate D2E/DX2 analytically ! ! D26 D(14,12,13,4) 75.0929 calculate D2E/DX2 analytically ! ! D27 D(14,12,13,15) -2.67 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,16) 176.7541 calculate D2E/DX2 analytically ! ! D29 D(4,13,16,1) 9.3008 calculate D2E/DX2 analytically ! ! D30 D(4,13,16,3) -26.8648 calculate D2E/DX2 analytically ! ! D31 D(12,13,16,1) -79.0697 calculate D2E/DX2 analytically ! ! D32 D(12,13,16,3) -115.2353 calculate D2E/DX2 analytically ! ! D33 D(15,13,16,1) 100.4036 calculate D2E/DX2 analytically ! ! D34 D(15,13,16,3) 64.238 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 87 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376238 -0.544554 0.000000 2 6 0 -0.594143 -1.829084 0.240840 3 1 0 0.611477 -0.112802 -0.088951 4 1 0 -1.170328 0.172281 -0.163573 5 1 0 -1.594956 -2.261092 0.314781 6 1 0 0.188794 -2.558766 0.396522 7 6 0 -1.027472 -3.120326 -1.500627 8 6 0 -2.030371 -2.241480 -1.470019 9 1 0 -1.164938 -4.187461 -1.440471 10 1 0 0.001752 -2.788061 -1.640869 11 1 0 -3.074148 -2.546383 -1.370953 12 6 0 -1.796954 -0.798009 -1.619404 13 6 0 -0.603615 -0.199326 -1.539662 14 1 0 -2.693899 -0.193998 -1.782145 15 1 0 -0.473275 0.864696 -1.671138 16 1 0 0.325768 -0.721379 -1.329599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324954 0.000000 3 H 1.081620 2.123183 0.000000 4 H 1.082214 2.121556 1.806009 0.000000 5 H 2.128583 1.092577 3.105881 2.516036 0.000000 6 H 2.129211 1.081510 2.529246 3.101537 1.810264 7 C 3.051325 2.210834 3.704616 3.556596 2.087109 8 C 2.788668 2.271532 3.663055 2.876233 1.837247 9 H 3.995969 2.952042 4.645977 4.542889 2.641348 10 H 2.805111 2.194438 3.152336 3.509957 2.579096 11 H 3.628436 3.043487 4.598877 3.531774 2.260773 12 C 2.169134 2.443435 2.934677 1.858377 2.433615 13 C 1.594190 2.413791 1.894332 1.533908 2.944927 14 H 2.944568 3.342895 3.714701 2.252821 3.142873 15 H 2.188174 3.305559 2.153022 1.799464 3.869444 16 H 1.513906 2.130617 1.411099 2.096794 2.960385 6 7 8 9 10 6 H 0.000000 7 C 2.322461 0.000000 8 C 2.917077 1.333834 0.000000 9 H 2.803530 1.077633 2.129951 0.000000 10 H 2.058767 1.090582 2.111271 1.832934 0.000000 11 H 3.710918 2.129579 1.091902 2.518542 3.097164 12 C 3.332779 2.449360 1.469833 3.452513 2.682557 13 C 3.153359 2.951850 2.492163 4.028665 2.660500 14 H 4.318407 3.379294 2.174827 4.289780 3.743749 15 H 4.053843 4.026985 3.480420 5.104498 3.683640 16 H 2.524727 2.759612 2.807457 3.774682 2.114959 11 12 13 14 15 11 H 0.000000 12 C 2.179395 0.000000 13 C 3.411843 1.337475 0.000000 14 H 2.418136 1.093537 2.104308 0.000000 15 H 4.300013 2.125886 1.080008 2.462585 0.000000 16 H 3.858987 2.143784 1.086471 3.098599 1.808522 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 1.242072 0.748716 -0.267081 2 6 0 0.031168 1.254228 -0.450584 3 1 0 1.942175 1.126514 0.465740 4 1 0 1.616916 -0.108166 -0.811539 5 1 0 -0.676386 0.857963 -1.182749 6 1 0 -0.360731 2.103439 0.092480 7 6 0 -1.650701 0.227638 0.552021 8 6 0 -1.154494 -0.676923 -0.293357 9 1 0 -2.670538 0.574840 0.526028 10 1 0 -1.039516 0.630374 1.360493 11 1 0 -1.753259 -1.127576 -1.087488 12 6 0 0.226733 -1.166021 -0.177587 13 6 0 1.181220 -0.604957 0.572745 14 1 0 0.464189 -2.043556 -0.785347 15 1 0 2.181657 -1.005861 0.642175 16 1 0 1.039499 0.295946 1.163260 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8493065 3.9088220 2.8780834 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.347176478462 1.414867737602 -0.504709494952 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.058899884780 2.370146913912 -0.851479547719 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 3.670179638322 2.128802714441 0.880121325906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 3.055529331924 -0.204403395385 -1.533585597439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.278183858565 1.621315025027 -2.235070910909 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -0.681683254401 3.974922867197 0.174762684093 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 C7 Shell 7 SP 6 bf 13 - 16 -3.119371932219 0.430172760775 1.043167854790 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 C8 Shell 8 SP 6 bf 17 - 20 -2.181678133545 -1.279198277961 -0.554364884045 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 -5.046584599750 1.086290457441 0.994049181378 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 -1.964401182241 1.191234550930 2.570958592498 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 H11 Shell 11 S 6 bf 23 - 23 -3.313179476372 -2.130809344580 -2.055053587186 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 C12 Shell 12 SP 6 bf 24 - 27 0.428462422663 -2.203460575875 -0.335590530840 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 C13 Shell 13 SP 6 bf 28 - 31 2.232183029843 -1.143203167651 1.082331553785 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 H14 Shell 14 S 6 bf 32 - 32 0.877189623900 -3.861760651583 -1.484089868048 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 H15 Shell 15 S 6 bf 33 - 33 4.122733919259 -1.900801061576 1.213535554722 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 1.964369358022 0.559256493277 2.198242918872 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 150.6214647431 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) = 0.339035219277 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 1.0159 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 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= 48 RMS=1.83D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.58D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.06D-04 Max=7.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.61D-04 Max=1.33D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.92D-05 Max=2.47D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-06 Max=4.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.54D-06 Max=1.37D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.37D-07 Max=2.41D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 27 RMS=5.29D-08 Max=3.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.68D-09 Max=4.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.21420 -1.01044 -0.91359 -0.82188 -0.74073 Alpha occ. eigenvalues -- -0.66552 -0.64447 -0.61265 -0.55292 -0.53075 Alpha occ. eigenvalues -- -0.50517 -0.47151 -0.44949 -0.42985 -0.40624 Alpha occ. eigenvalues -- -0.33491 -0.28654 Alpha virt. eigenvalues -- 0.00165 0.05565 0.10291 0.17108 0.18461 Alpha virt. eigenvalues -- 0.19285 0.20100 0.20848 0.21492 0.21954 Alpha virt. eigenvalues -- 0.22356 0.23122 0.23518 0.23829 0.24171 Alpha virt. eigenvalues -- 0.24543 0.24788 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.21420 -1.01044 -0.91359 -0.82188 -0.74073 1 1 C 1S 0.45875 -0.17278 0.31843 -0.02818 0.29115 2 1PX -0.06509 -0.10616 -0.14431 0.21823 0.19225 3 1PY -0.11129 0.07131 0.19975 -0.09108 0.00920 4 1PZ 0.06941 -0.05493 -0.00599 0.16577 0.03841 5 2 C 1S 0.28389 0.15888 0.47752 -0.33502 -0.23627 6 1PX 0.08890 -0.13663 0.09605 -0.03659 0.19644 7 1PY -0.10439 -0.02296 0.02909 0.01531 -0.08692 8 1PZ 0.04492 -0.01078 0.03592 0.08231 -0.02134 9 3 H 1S 0.20380 -0.12383 0.13897 0.12284 0.23156 10 4 H 1S 0.25472 -0.12331 -0.00422 0.00640 0.12171 11 5 H 1S 0.12152 0.16622 0.15740 -0.17314 -0.12674 12 6 H 1S 0.09388 0.09302 0.22876 -0.11226 -0.21232 13 7 C 1S 0.13993 0.50604 0.02705 0.43654 -0.14940 14 1PX 0.06744 0.07149 -0.00516 -0.08489 -0.02016 15 1PY -0.01780 -0.09223 0.09450 0.00748 -0.21273 16 1PZ -0.03214 -0.11797 0.01913 0.05341 -0.16417 17 8 C 1S 0.18715 0.52213 -0.21008 -0.05817 0.37370 18 1PX 0.07750 -0.05040 -0.09680 -0.22963 -0.09725 19 1PY 0.04407 0.11924 0.10932 0.15977 -0.13058 20 1PZ 0.02967 0.08079 -0.00652 0.16336 -0.12734 21 9 H 1S 0.03615 0.19094 0.02867 0.24875 -0.10041 22 10 H 1S 0.08653 0.19192 0.04845 0.20134 -0.20265 23 11 H 1S 0.05131 0.20029 -0.09216 -0.06032 0.29058 24 12 C 1S 0.30918 0.09062 -0.46481 -0.33245 -0.13348 25 1PX 0.07451 -0.21183 -0.04080 0.08708 -0.26501 26 1PY 0.12956 0.02505 0.02591 0.04053 0.01001 27 1PZ 0.04623 -0.03044 -0.03846 0.11027 -0.14740 28 13 C 1S 0.45489 -0.22363 -0.28261 0.19021 -0.21129 29 1PX -0.04768 -0.09422 0.08435 0.16613 0.10972 30 1PY 0.10577 -0.04806 0.19225 0.12024 0.23131 31 1PZ -0.10306 0.01867 0.08336 0.13637 0.01787 32 14 H 1S 0.09182 0.02123 -0.21757 -0.19347 -0.05066 33 15 H 1S 0.16639 -0.13219 -0.12811 0.15136 -0.08987 34 16 H 1S 0.26218 -0.11122 0.01716 0.18266 0.02819 6 7 8 9 10 O O O O O Eigenvalues -- -0.66552 -0.64447 -0.61265 -0.55292 -0.53075 1 1 C 1S -0.25641 -0.11344 -0.03682 0.04614 0.09429 2 1PX -0.08169 0.04325 -0.14754 -0.34804 0.13969 3 1PY 0.12870 -0.14257 -0.28805 0.25617 0.20062 4 1PZ 0.32631 -0.16127 -0.15502 -0.03962 -0.11040 5 2 C 1S 0.08406 0.15659 -0.06637 0.03476 0.01862 6 1PX -0.15577 -0.22856 -0.04037 0.41616 0.11054 7 1PY 0.12091 0.02345 -0.30057 -0.04273 0.14487 8 1PZ 0.12580 -0.20665 -0.15139 0.06557 0.06066 9 3 H 1S 0.03772 -0.12860 -0.23078 -0.09599 0.10771 10 4 H 1S -0.33253 0.12133 0.10545 -0.17454 0.05293 11 5 H 1S 0.02850 0.27177 0.11171 -0.18550 -0.11517 12 6 H 1S 0.16203 0.07160 -0.23397 -0.10318 0.07783 13 7 C 1S -0.22598 -0.09379 -0.06481 0.01051 0.02587 14 1PX 0.19074 -0.12469 0.21152 -0.27835 0.38512 15 1PY -0.09084 -0.04118 -0.12043 -0.19026 -0.33296 16 1PZ -0.08052 -0.26210 -0.11289 -0.17130 -0.06623 17 8 C 1S 0.15403 0.08552 0.01347 0.02658 0.07744 18 1PX 0.05810 -0.27490 0.08307 -0.28878 -0.01549 19 1PY -0.05603 0.08071 0.22516 -0.00956 0.16071 20 1PZ -0.02804 -0.21261 0.13541 0.05469 0.38692 21 9 H 1S -0.24052 0.01889 -0.18971 0.14338 -0.32235 22 10 H 1S -0.07255 -0.22635 -0.05604 -0.22871 0.02337 23 11 H 1S 0.08184 0.21506 -0.15481 0.09547 -0.20584 24 12 C 1S -0.06889 -0.20818 -0.15856 0.00482 -0.01571 25 1PX -0.17683 0.16842 0.00258 0.21706 0.01855 26 1PY 0.07783 -0.03389 0.38555 0.00923 -0.10090 27 1PZ 0.16037 -0.05204 0.17183 0.26224 0.08781 28 13 C 1S 0.23862 0.17936 0.03069 0.13178 -0.03895 29 1PX -0.02168 0.35743 -0.18841 -0.22364 0.21812 30 1PY 0.11717 -0.14953 0.13038 -0.20308 -0.30797 31 1PZ 0.35742 -0.01621 -0.09203 0.04242 -0.04915 32 14 H 1S -0.14652 -0.04405 -0.34355 -0.07051 0.01515 33 15 H 1S 0.09181 0.33791 -0.14234 -0.02378 0.21738 34 16 H 1S 0.32264 -0.08522 -0.00711 -0.00601 -0.20747 11 12 13 14 15 O O O O O Eigenvalues -- -0.50517 -0.47151 -0.44949 -0.42985 -0.40624 1 1 C 1S -0.00306 0.00213 0.06254 0.05324 -0.01203 2 1PX -0.33530 -0.03120 0.29042 0.16904 -0.08180 3 1PY 0.05013 -0.15738 0.20605 0.22537 0.18444 4 1PZ -0.19214 -0.15369 -0.17120 0.04896 0.32245 5 2 C 1S 0.01966 -0.00526 0.02322 -0.02974 -0.06547 6 1PX 0.28080 0.06773 -0.03495 -0.05132 0.05867 7 1PY -0.28439 0.27294 0.11886 -0.17717 -0.18645 8 1PZ -0.10945 0.28811 -0.29590 -0.27794 0.21600 9 3 H 1S -0.21413 -0.17065 0.16831 0.22271 0.15915 10 4 H 1S -0.04418 0.16418 0.03474 -0.09453 -0.20123 11 5 H 1S -0.01138 -0.25990 0.13932 0.21802 -0.05918 12 6 H 1S -0.25707 0.26839 -0.01365 -0.21915 -0.09614 13 7 C 1S 0.04154 -0.03967 -0.02255 -0.00050 0.00373 14 1PX 0.09280 0.11259 -0.26869 0.28361 0.05029 15 1PY 0.08078 0.06534 0.05967 0.09766 0.30345 16 1PZ 0.28893 0.27901 0.09436 0.21137 -0.17377 17 8 C 1S 0.02235 0.10562 0.03830 -0.02566 0.04201 18 1PX 0.13657 -0.11057 0.28381 -0.25154 0.22682 19 1PY -0.16712 -0.26719 -0.19241 -0.00692 0.22896 20 1PZ -0.03774 -0.18130 0.06023 -0.23496 -0.25985 21 9 H 1S -0.02392 -0.09192 0.20917 -0.20083 0.05082 22 10 H 1S 0.22233 0.21885 -0.07546 0.27163 -0.00833 23 11 H 1S 0.03529 0.30201 -0.07508 0.26102 -0.00332 24 12 C 1S -0.07082 -0.10189 0.05956 -0.03957 0.02723 25 1PX -0.23687 0.02061 -0.29285 0.28068 0.02316 26 1PY -0.09983 0.23948 0.22785 -0.08510 0.30771 27 1PZ -0.10063 0.14088 0.32564 0.17002 -0.11167 28 13 C 1S 0.07064 0.04010 0.04761 0.01095 -0.03564 29 1PX 0.33665 -0.02538 -0.04473 -0.22442 0.19077 30 1PY -0.03774 -0.06995 -0.23406 -0.18368 -0.19905 31 1PZ 0.25776 -0.19813 0.10993 0.02665 -0.30320 32 14 H 1S 0.02848 -0.26190 -0.30042 0.00427 -0.14742 33 15 H 1S 0.30095 0.01599 0.09215 -0.10755 0.18023 34 16 H 1S 0.05603 -0.13431 -0.08564 -0.00795 -0.23444 16 17 18 19 20 O O V V V Eigenvalues -- -0.33491 -0.28654 0.00165 0.05565 0.10291 1 1 C 1S -0.03976 0.13430 0.01566 0.05477 -0.06945 2 1PX -0.13674 -0.00496 0.10755 -0.08373 0.15259 3 1PY -0.10883 -0.25210 0.06782 -0.27601 0.39088 4 1PZ 0.41352 0.08708 -0.14229 0.24014 -0.33476 5 2 C 1S 0.11273 0.04177 0.02551 -0.01542 -0.01074 6 1PX -0.14781 -0.19951 -0.22717 0.16089 -0.13975 7 1PY -0.15843 -0.37198 -0.32708 0.18754 -0.17136 8 1PZ -0.07550 0.37557 0.39671 -0.11810 0.24002 9 3 H 1S 0.08718 0.02568 0.07462 -0.00791 -0.11521 10 4 H 1S -0.14377 0.12518 0.09148 0.03448 -0.10256 11 5 H 1S 0.16176 0.00117 0.01990 0.01800 0.02853 12 6 H 1S -0.05525 -0.00685 0.04478 0.04395 -0.01741 13 7 C 1S -0.02793 -0.03904 -0.03972 -0.00446 -0.03193 14 1PX -0.16935 0.02346 -0.16820 -0.12929 -0.07768 15 1PY -0.36052 0.20619 -0.35820 -0.32982 -0.15941 16 1PZ 0.32766 -0.16671 0.25756 0.28435 0.13506 17 8 C 1S -0.01997 -0.02065 -0.02243 0.02464 0.00304 18 1PX -0.11668 -0.02750 0.04064 0.19020 0.09654 19 1PY -0.35172 -0.11959 0.07360 0.49168 0.17170 20 1PZ 0.27158 0.04964 -0.09090 -0.40076 -0.15156 21 9 H 1S 0.01427 0.02581 0.02093 0.00079 0.02105 22 10 H 1S -0.01321 -0.04976 -0.03779 0.01990 -0.01864 23 11 H 1S 0.00275 0.02103 -0.00656 -0.01545 0.02480 24 12 C 1S -0.01566 -0.05305 -0.00964 -0.02754 0.03820 25 1PX 0.00616 -0.19993 0.13657 -0.12691 -0.01010 26 1PY 0.02815 -0.39365 0.25120 -0.20998 -0.17046 27 1PZ 0.01829 0.44869 -0.31904 0.21547 0.31016 28 13 C 1S -0.04555 -0.09347 -0.04069 -0.04168 0.06577 29 1PX 0.14612 -0.03257 -0.11694 -0.01335 0.14623 30 1PY 0.04538 -0.21196 -0.25623 -0.10563 0.40599 31 1PZ -0.37674 0.10843 0.35079 0.05352 -0.36116 32 14 H 1S -0.05242 -0.00686 0.00553 0.01670 0.02963 33 15 H 1S 0.04904 -0.00303 0.00345 -0.01674 0.02855 34 16 H 1S -0.14624 -0.11805 0.02048 -0.08577 0.11017 21 22 23 24 25 V V V V V Eigenvalues -- 0.17108 0.18461 0.19285 0.20100 0.20848 1 1 C 1S -0.04448 -0.12456 -0.10483 -0.08805 0.11727 2 1PX -0.01986 -0.23265 -0.25189 -0.31507 -0.15528 3 1PY 0.01999 0.11146 -0.29033 0.21029 0.07005 4 1PZ 0.05289 -0.04550 -0.37510 0.10974 -0.01579 5 2 C 1S 0.01240 -0.07184 -0.02758 -0.04356 -0.06481 6 1PX 0.03299 -0.12623 -0.10066 -0.22065 -0.20456 7 1PY 0.03090 0.06548 -0.13432 0.19884 0.10409 8 1PZ 0.00141 -0.00604 -0.18699 0.02361 -0.04184 9 3 H 1S -0.03656 0.13039 0.57468 0.08344 0.03221 10 4 H 1S 0.10539 0.25224 -0.29455 0.44585 0.01122 11 5 H 1S 0.01626 -0.00584 -0.29232 -0.02057 -0.07307 12 6 H 1S -0.03363 -0.06752 0.22453 -0.21897 -0.07390 13 7 C 1S 0.00461 -0.00451 -0.01318 -0.03690 0.07935 14 1PX 0.13422 -0.09831 0.02146 0.04733 0.21877 15 1PY -0.05967 -0.07997 -0.00013 0.15826 -0.19405 16 1PZ -0.02318 -0.12411 0.02392 0.21978 -0.12203 17 8 C 1S 0.22854 -0.02481 -0.00741 -0.03597 -0.03134 18 1PX 0.48848 -0.13458 0.06339 0.02175 0.23780 19 1PY -0.18727 -0.03467 0.05678 0.20941 -0.20406 20 1PZ 0.02293 -0.14867 0.03090 0.23807 -0.16138 21 9 H 1S 0.20057 -0.08596 0.03834 0.03867 0.21249 22 10 H 1S -0.07193 0.17804 -0.03973 -0.23947 -0.02111 23 11 H 1S 0.03085 -0.19937 0.11001 0.31055 -0.04592 24 12 C 1S -0.20137 0.01254 0.05342 0.05833 -0.23455 25 1PX 0.47493 -0.22646 0.10380 0.05159 0.09258 26 1PY -0.19729 -0.15315 0.02753 0.14456 -0.17204 27 1PZ 0.01567 -0.13733 0.09740 0.16700 -0.09464 28 13 C 1S 0.01601 -0.11790 -0.13330 -0.22866 -0.02628 29 1PX 0.24919 -0.07819 0.09447 0.04920 -0.46517 30 1PY -0.16030 -0.32142 0.02559 0.07106 0.17671 31 1PZ -0.01128 -0.32020 -0.01433 0.09329 -0.02378 32 14 H 1S -0.12929 -0.22308 0.02281 0.14125 -0.02712 33 15 H 1S -0.36311 0.02676 0.03365 0.10801 0.46858 34 16 H 1S 0.20362 0.53177 0.07819 0.04966 -0.18828 26 27 28 29 30 V V V V V Eigenvalues -- 0.21492 0.21954 0.22356 0.23122 0.23518 1 1 C 1S 0.00556 0.12285 0.03262 0.51376 0.11174 2 1PX 0.27091 -0.17238 -0.05973 -0.11502 -0.02442 3 1PY -0.12882 0.09014 0.01678 0.09709 0.14676 4 1PZ 0.00075 -0.10111 0.00811 0.06365 0.10682 5 2 C 1S 0.04896 -0.05230 -0.15264 -0.30841 -0.09449 6 1PX 0.21235 -0.23817 0.01702 -0.31166 -0.13229 7 1PY -0.10068 0.06216 -0.03131 -0.02926 -0.16903 8 1PZ 0.00448 -0.01902 -0.01398 -0.18531 -0.22384 9 3 H 1S -0.15853 0.09179 -0.00523 -0.33734 -0.15709 10 4 H 1S -0.19093 -0.06622 0.01791 -0.19838 0.06983 11 5 H 1S 0.06030 -0.10516 0.08865 -0.08486 -0.21476 12 6 H 1S 0.11577 -0.05129 0.13547 0.23701 0.23712 13 7 C 1S -0.07846 0.07385 -0.30708 0.15066 -0.32162 14 1PX 0.13388 0.02835 -0.25392 -0.18651 0.27393 15 1PY 0.15175 0.19285 0.22857 0.02812 -0.14803 16 1PZ 0.23905 0.27869 0.12521 -0.03635 -0.06511 17 8 C 1S 0.01945 0.18515 0.55930 -0.06963 -0.07489 18 1PX 0.04577 -0.07652 -0.07362 0.11432 -0.12643 19 1PY 0.18331 0.09401 0.04360 0.02081 0.05122 20 1PZ 0.25693 0.03339 0.07589 0.05835 -0.02312 21 9 H 1S 0.15241 -0.06922 -0.05921 -0.27921 0.48693 22 10 H 1S -0.28527 -0.31357 0.18842 -0.00315 0.16097 23 11 H 1S 0.25024 -0.11441 -0.37803 0.15344 -0.00542 24 12 C 1S -0.14009 -0.23490 -0.19563 0.11288 -0.10480 25 1PX -0.07438 -0.22109 0.21856 0.10150 -0.19189 26 1PY -0.10112 -0.16099 0.04082 -0.02012 0.18900 27 1PZ -0.15137 -0.21357 0.10088 -0.00427 0.07482 28 13 C 1S -0.12783 0.49061 -0.14011 -0.13349 0.07809 29 1PX -0.25440 -0.06999 -0.11077 0.08292 0.08932 30 1PY -0.18145 -0.10048 0.05571 -0.07533 -0.12271 31 1PZ -0.22806 -0.10511 0.01010 0.04187 -0.04771 32 14 H 1S -0.03416 0.00416 0.20402 -0.11674 0.28423 33 15 H 1S 0.24573 -0.28530 0.18555 0.02775 -0.14578 34 16 H 1S 0.33808 -0.18844 0.01209 0.11187 0.04437 31 32 33 34 V V V V Eigenvalues -- 0.23829 0.24171 0.24543 0.24788 1 1 C 1S -0.31962 0.02520 -0.03178 -0.02715 2 1PX 0.06443 -0.02225 -0.21828 -0.01996 3 1PY 0.19872 0.03133 0.04732 -0.00930 4 1PZ 0.18605 0.05068 -0.08548 -0.00447 5 2 C 1S 0.02988 -0.08829 -0.51260 -0.15116 6 1PX 0.14543 0.01728 0.20519 0.11552 7 1PY -0.39512 -0.07525 0.01276 -0.03115 8 1PZ -0.26255 -0.04605 0.15453 0.02255 9 3 H 1S 0.01924 -0.04780 0.16232 0.00485 10 4 H 1S 0.38456 0.05083 0.05410 0.01421 11 5 H 1S -0.24659 0.01947 0.57168 0.17534 12 6 H 1S 0.41328 0.14701 0.30815 0.15203 13 7 C 1S 0.14412 0.02433 -0.09888 0.40752 14 1PX -0.13547 0.30772 0.04103 0.13238 15 1PY 0.03642 0.05484 -0.04462 -0.01760 16 1PZ -0.01106 0.21540 -0.05465 0.04766 17 8 C 1S -0.01008 0.11868 -0.13222 -0.07062 18 1PX 0.10936 -0.29837 0.03977 -0.00042 19 1PY 0.00680 -0.03944 0.02794 -0.25457 20 1PZ 0.01928 -0.18267 0.13932 -0.26007 21 9 H 1S -0.21852 0.22492 0.09504 -0.15378 22 10 H 1S -0.04374 -0.31524 0.08322 -0.36325 23 11 H 1S 0.07939 -0.31811 0.16506 -0.19080 24 12 C 1S -0.06211 0.41183 0.00160 -0.19862 25 1PX 0.00283 0.10823 -0.06235 -0.05246 26 1PY -0.12805 -0.11045 -0.08574 0.27817 27 1PZ -0.05635 -0.02186 -0.07290 0.21202 28 13 C 1S 0.09570 -0.15256 0.13129 -0.09745 29 1PX -0.12333 0.10498 -0.01262 0.03650 30 1PY 0.10884 0.12144 0.03703 -0.09253 31 1PZ 0.00102 0.13569 0.00501 -0.06508 32 14 H 1S -0.08869 -0.39307 -0.08663 0.42069 33 15 H 1S 0.03297 0.04993 -0.05589 0.00228 34 16 H 1S -0.12249 -0.01578 -0.13025 0.16201 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08955 2 1PX 0.08962 1.08721 3 1PY 0.04528 0.00902 1.04286 4 1PZ -0.08486 -0.04447 0.06518 1.16380 5 2 C 1S 0.32738 -0.47514 0.17747 -0.05343 1.12010 6 1PX 0.44584 -0.38932 0.43897 -0.28459 -0.07480 7 1PY -0.22653 0.38486 0.26899 -0.22670 0.02164 8 1PZ 0.09874 -0.23749 -0.21824 0.37960 -0.02380 9 3 H 1S 0.52596 0.52718 0.37652 0.49834 0.00030 10 4 H 1S 0.51840 0.29242 -0.51446 -0.50779 0.00571 11 5 H 1S -0.00460 0.00592 -0.00829 0.01976 0.54603 12 6 H 1S -0.01204 0.01822 0.00012 -0.01665 0.55236 13 7 C 1S -0.00471 0.01623 0.02552 -0.03051 -0.02189 14 1PX 0.00384 0.03812 0.01748 -0.04602 0.01273 15 1PY 0.03027 0.05865 -0.00746 -0.05597 0.00419 16 1PZ -0.02731 -0.03600 0.01386 0.03004 -0.00776 17 8 C 1S -0.00654 0.01590 0.02202 -0.01958 -0.01910 18 1PX -0.01609 0.02004 0.04325 -0.03433 0.00372 19 1PY -0.02750 0.03272 0.11804 -0.08499 -0.01830 20 1PZ 0.02242 -0.02061 -0.07892 0.05051 0.03254 21 9 H 1S 0.00754 -0.01360 -0.00557 0.00926 -0.00161 22 10 H 1S -0.00249 0.00922 0.02705 -0.02771 0.00729 23 11 H 1S 0.00739 -0.00854 -0.00533 0.00714 -0.00949 24 12 C 1S -0.02136 -0.01404 0.01753 0.02213 -0.01784 25 1PX -0.02778 -0.04120 0.02340 0.04845 -0.01680 26 1PY -0.04284 -0.07071 0.02573 0.02443 -0.03508 27 1PZ 0.07588 0.07772 -0.04109 -0.01477 0.04077 28 13 C 1S 0.00663 -0.06284 -0.17720 0.09281 -0.01986 29 1PX 0.00484 0.02636 -0.04624 0.07474 0.01629 30 1PY 0.14676 -0.07898 -0.33862 0.21407 -0.01362 31 1PZ -0.14284 0.03981 0.24704 -0.25768 -0.02489 32 14 H 1S -0.00601 -0.02005 -0.00340 0.00554 0.00409 33 15 H 1S -0.02932 -0.02011 0.02001 0.02499 0.02732 34 16 H 1S 0.08384 -0.03878 -0.06112 0.15328 0.00251 6 7 8 9 10 6 1PX 0.98331 7 1PY -0.00911 1.09502 8 1PZ 0.06349 0.03480 1.10657 9 3 H 1S -0.00701 -0.00037 -0.02570 0.84683 10 4 H 1S 0.00522 0.00739 0.00396 -0.01914 0.76105 11 5 H 1S -0.48164 -0.28175 -0.58175 0.08940 -0.02865 12 6 H 1S -0.24976 0.66306 0.39386 -0.03302 0.07855 13 7 C 1S -0.02202 -0.03899 0.04606 0.00008 0.00700 14 1PX -0.07264 -0.10650 0.14758 0.00879 0.02702 15 1PY -0.11912 -0.16407 0.25354 0.02030 0.05054 16 1PZ 0.07962 0.09546 -0.21700 -0.00920 -0.04113 17 8 C 1S -0.00171 -0.01952 0.03037 0.00702 0.00254 18 1PX -0.01560 -0.04681 0.00398 0.01775 -0.00827 19 1PY -0.01412 -0.05751 0.00627 0.00546 -0.01891 20 1PZ -0.01042 0.02011 0.00949 -0.00479 0.01514 21 9 H 1S 0.00334 0.00317 -0.00545 0.00018 -0.00347 22 10 H 1S -0.02201 -0.02768 0.04613 0.00255 0.00372 23 11 H 1S 0.00751 -0.00332 0.01705 -0.00161 0.00478 24 12 C 1S 0.01809 0.02832 -0.02333 0.01886 0.02554 25 1PX 0.05757 0.10600 -0.11027 -0.00634 0.00550 26 1PY 0.12167 0.16927 -0.16967 -0.03603 -0.04112 27 1PZ -0.13438 -0.19207 0.18338 0.06031 0.02928 28 13 C 1S 0.02027 0.05292 -0.05045 -0.01199 0.09366 29 1PX -0.01095 -0.01736 0.02626 0.03629 0.06394 30 1PY -0.01250 0.03611 -0.02140 0.01798 0.08635 31 1PZ 0.05758 0.06339 -0.10100 -0.07732 -0.16051 32 14 H 1S 0.00318 -0.00588 -0.00223 -0.00210 0.03158 33 15 H 1S 0.03503 -0.01015 0.00390 0.01216 0.03874 34 16 H 1S 0.04906 0.06961 -0.05377 0.08640 -0.03322 11 12 13 14 15 11 5 H 1S 0.82466 12 6 H 1S -0.00485 0.85796 13 7 C 1S 0.01287 0.00484 1.12050 14 1PX 0.00544 0.01807 -0.03469 1.09089 15 1PY 0.01025 0.04760 0.02509 -0.01978 1.04607 16 1PZ -0.01832 -0.04178 0.05231 0.05673 -0.00492 17 8 C 1S 0.04151 0.00278 0.31898 0.18767 -0.35414 18 1PX 0.01805 -0.00590 -0.18039 0.08815 0.34125 19 1PY 0.06494 -0.03765 0.35325 0.32770 0.15798 20 1PZ -0.06044 0.02376 0.31436 0.03095 -0.65059 21 9 H 1S 0.01353 0.00955 0.56183 -0.76109 0.26435 22 10 H 1S -0.00329 0.02602 0.54512 0.44945 0.26922 23 11 H 1S 0.03268 0.00456 -0.01304 -0.00189 0.01659 24 12 C 1S 0.00272 0.00685 -0.00248 -0.01993 -0.00672 25 1PX 0.00335 -0.01198 0.02005 0.02928 -0.02307 26 1PY -0.00069 0.00391 0.00555 -0.00048 -0.01867 27 1PZ 0.00403 0.00418 -0.02585 -0.00388 0.01485 28 13 C 1S -0.00218 0.00919 -0.01972 -0.02533 -0.02819 29 1PX 0.00180 0.00114 0.00992 -0.01633 -0.05056 30 1PY 0.00045 0.02809 -0.00911 -0.05783 -0.13318 31 1PZ -0.00413 -0.03090 0.00255 0.06548 0.15200 32 14 H 1S 0.00845 -0.00419 0.03901 0.02601 -0.01905 33 15 H 1S 0.00053 -0.00585 0.00771 0.00432 0.00229 34 16 H 1S 0.00362 0.01580 0.00783 0.01409 -0.01006 16 17 18 19 20 16 1PZ 1.09407 17 8 C 1S -0.31678 1.09822 18 1PX 0.04590 -0.03130 0.98020 19 1PY -0.62408 -0.03419 0.01296 0.96756 20 1PZ 0.09423 -0.05253 0.03821 0.02671 1.00849 21 9 H 1S -0.04895 -0.01290 -0.00472 -0.01461 -0.00162 22 10 H 1S 0.61932 0.00478 0.00461 -0.00912 -0.00953 23 11 H 1S 0.02870 0.56728 -0.44082 -0.33157 -0.58248 24 12 C 1S 0.00042 0.26830 0.46104 -0.13465 0.04238 25 1PX 0.00339 -0.42867 -0.54294 0.32521 -0.14155 26 1PY 0.04191 0.18890 0.32810 0.19436 -0.13609 27 1PZ -0.02093 -0.03581 -0.12161 -0.20427 0.25656 28 13 C 1S 0.01355 -0.00118 -0.00764 0.01650 -0.02134 29 1PX 0.03402 0.01159 0.01952 -0.02041 0.01057 30 1PY 0.07616 -0.01169 0.00361 0.01449 0.00155 31 1PZ -0.12947 0.00470 0.01970 0.02908 -0.01883 32 14 H 1S -0.04227 -0.01802 -0.01796 -0.00520 0.00140 33 15 H 1S 0.00611 0.05066 0.07569 -0.01690 0.00656 34 16 H 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14 H 1S 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 1PZ 1.08329 32 14 H 1S 0.00000 0.85410 33 15 H 1S 0.00000 0.00000 0.85806 34 16 H 1S 0.00000 0.00000 0.00000 0.77783 Gross orbital populations: 1 1 1 C 1S 1.08955 2 1PX 1.08721 3 1PY 1.04286 4 1PZ 1.16380 5 2 C 1S 1.12010 6 1PX 0.98331 7 1PY 1.09502 8 1PZ 1.10657 9 3 H 1S 0.84683 10 4 H 1S 0.76105 11 5 H 1S 0.82466 12 6 H 1S 0.85796 13 7 C 1S 1.12050 14 1PX 1.09089 15 1PY 1.04607 16 1PZ 1.09407 17 8 C 1S 1.09822 18 1PX 0.98020 19 1PY 0.96756 20 1PZ 1.00849 21 9 H 1S 0.85154 22 10 H 1S 0.84057 23 11 H 1S 0.86882 24 12 C 1S 1.09199 25 1PX 0.99725 26 1PY 1.12572 27 1PZ 1.10383 28 13 C 1S 1.09526 29 1PX 1.08873 30 1PY 0.97809 31 1PZ 1.08329 32 14 H 1S 0.85410 33 15 H 1S 0.85806 34 16 H 1S 0.77783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.383421 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305001 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846828 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.761054 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.824658 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857955 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.351531 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.054470 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851540 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840573 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868816 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.318796 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.245370 0.000000 0.000000 0.000000 14 H 0.000000 0.854100 0.000000 0.000000 15 H 0.000000 0.000000 0.858062 0.000000 16 H 0.000000 0.000000 0.000000 0.777827 Mulliken charges: 1 1 C -0.383421 2 C -0.305001 3 H 0.153172 4 H 0.238946 5 H 0.175342 6 H 0.142045 7 C -0.351531 8 C -0.054470 9 H 0.148460 10 H 0.159427 11 H 0.131184 12 C -0.318796 13 C -0.245370 14 H 0.145900 15 H 0.141938 16 H 0.222173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008697 2 C 0.012386 7 C -0.043643 8 C 0.076715 12 C -0.172896 13 C 0.118742 APT charges: 1 1 C -0.383421 2 C -0.305001 3 H 0.153172 4 H 0.238946 5 H 0.175342 6 H 0.142045 7 C -0.351531 8 C -0.054470 9 H 0.148460 10 H 0.159427 11 H 0.131184 12 C -0.318796 13 C -0.245370 14 H 0.145900 15 H 0.141938 16 H 0.222173 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008697 2 C 0.012386 7 C -0.043643 8 C 0.076715 12 C -0.172896 13 C 0.118742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7152 Y= 0.3930 Z= 0.4089 Tot= 0.9128 N-N= 1.506214647431D+02 E-N=-2.581222185818D+02 KE=-2.126087904917D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.214204 -1.224112 2 O -1.010442 -1.018349 3 O -0.913592 -0.925401 4 O -0.821880 -0.829454 5 O -0.740732 -0.744158 6 O -0.665517 -0.673500 7 O -0.644474 -0.644676 8 O -0.612651 -0.609782 9 O -0.552920 -0.515172 10 O -0.530751 -0.513874 11 O -0.505167 -0.477408 12 O -0.471515 -0.499334 13 O -0.449490 -0.444223 14 O -0.429854 -0.443224 15 O -0.406239 -0.404321 16 O -0.334914 -0.346681 17 O -0.286538 -0.316773 18 V 0.001652 -0.265674 19 V 0.055653 -0.234838 20 V 0.102915 -0.200789 21 V 0.171085 -0.203593 22 V 0.184607 -0.226290 23 V 0.192854 -0.236623 24 V 0.200999 -0.211558 25 V 0.208476 -0.182730 26 V 0.214915 -0.191216 27 V 0.219540 -0.195738 28 V 0.223556 -0.218099 29 V 0.231221 -0.213273 30 V 0.235176 -0.212148 31 V 0.238286 -0.204127 32 V 0.241710 -0.207157 33 V 0.245428 -0.231500 34 V 0.247876 -0.208345 Total kinetic energy from orbitals=-2.126087904917D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.578 -4.792 48.697 1.451 6.115 24.085 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029409929 0.041682396 0.125699158 2 6 0.006183840 -0.084537454 0.078118387 3 1 0.028540241 0.008930186 0.046512829 4 1 -0.027796791 0.046896731 0.095472582 5 1 0.002286753 0.005129822 0.043002065 6 1 0.002344025 0.001343706 0.011439235 7 6 0.027933708 -0.021967621 -0.015323752 8 6 -0.038453575 0.048467913 -0.052018656 9 1 0.001799961 -0.000328640 0.003132908 10 1 0.001155036 -0.009126117 -0.012569494 11 1 0.000061504 0.000257345 -0.000435156 12 6 -0.108713373 -0.060225326 -0.085816307 13 6 0.022887765 0.031858504 -0.124490019 14 1 -0.000836699 -0.002545805 -0.001514554 15 1 -0.000032617 0.011688913 -0.017470974 16 1 0.053230294 -0.017524554 -0.093738252 ------------------------------------------------------------------- Cartesian Forces: Max 0.125699158 RMS 0.047733308 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.171669506 RMS 0.060095522 Search for a saddle point. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13783 -0.04140 -0.02068 -0.00614 0.00652 Eigenvalues --- 0.01284 0.01527 0.01989 0.02648 0.02939 Eigenvalues --- 0.03746 0.04332 0.05692 0.06324 0.07281 Eigenvalues --- 0.08222 0.08663 0.09123 0.10284 0.10886 Eigenvalues --- 0.11361 0.11934 0.12252 0.14002 0.15753 Eigenvalues --- 0.18056 0.19050 0.22227 0.25248 0.25780 Eigenvalues --- 0.26720 0.27363 0.27634 0.27852 0.28191 Eigenvalues --- 0.28572 0.33421 0.39679 0.73788 0.78610 Eigenvalues --- 0.81284 1.89482 Eigenvectors required to have negative eigenvalues: A16 R13 D18 D4 A14 1 0.34401 0.28802 0.27926 -0.26965 0.23037 D1 A17 R1 D7 D20 1 0.22998 -0.22211 -0.20508 0.19185 -0.15949 RFO step: Lambda0=3.382711202D-03 Lambda=-2.00031179D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.09541087 RMS(Int)= 0.00685801 Iteration 2 RMS(Cart)= 0.01466933 RMS(Int)= 0.00108460 Iteration 3 RMS(Cart)= 0.00012562 RMS(Int)= 0.00108289 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00108289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50380 0.09800 0.00000 0.01157 0.01157 2.51537 R2 2.04397 -0.02269 0.00000 0.00164 0.00250 2.04646 R3 2.04509 0.06896 0.00000 -0.00556 -0.00535 2.03974 R4 2.86087 0.17167 0.00000 0.13404 0.13222 2.99308 R5 2.06467 -0.00121 0.00000 -0.00115 -0.00115 2.06352 R6 2.04376 0.00244 0.00000 -0.00072 -0.00072 2.04304 R7 2.66659 0.04862 0.00000 0.06250 0.06386 2.73046 R8 2.89867 0.15590 0.00000 0.13108 0.13119 3.02986 R9 2.52058 0.04450 0.00000 -0.00340 -0.00340 2.51718 R10 2.03643 0.00027 0.00000 -0.00008 -0.00008 2.03635 R11 2.06090 -0.00007 0.00000 -0.00620 -0.00620 2.05470 R12 2.06340 -0.00017 0.00000 0.00232 0.00232 2.06572 R13 2.77758 -0.02365 0.00000 0.00494 0.00494 2.78252 R14 2.52746 0.13460 0.00000 0.01450 0.01450 2.54196 R15 2.06649 -0.00049 0.00000 -0.00147 -0.00147 2.06502 R16 2.04092 0.01364 0.00000 0.00129 0.00129 2.04221 R17 2.05313 0.09944 0.00000 0.00579 0.00540 2.05853 A1 2.15571 -0.03374 0.00000 0.00072 -0.00039 2.15532 A2 2.15192 0.04505 0.00000 -0.08401 -0.08458 2.06735 A3 1.69377 0.12869 0.00000 0.09505 0.09738 1.79116 A4 1.97493 -0.00979 0.00000 0.08538 0.08528 2.06022 A5 1.85967 -0.09623 0.00000 -0.00743 -0.00578 1.85389 A6 2.14873 0.00584 0.00000 -0.00751 -0.00779 2.14093 A7 2.16664 -0.00428 0.00000 0.00854 0.00826 2.17490 A8 1.96775 -0.00187 0.00000 -0.00056 -0.00085 1.96691 A9 1.27033 0.10295 0.00000 0.01119 0.00929 1.27962 A10 2.15949 -0.00368 0.00000 -0.00291 -0.00300 2.15649 A11 2.10807 0.01031 0.00000 0.00912 0.00903 2.11710 A12 2.01447 -0.00699 0.00000 -0.00510 -0.00519 2.00929 A13 2.13749 -0.00536 0.00000 -0.01339 -0.01339 2.12410 A14 2.12390 0.00971 0.00000 0.03108 0.03108 2.15499 A15 2.02112 -0.00472 0.00000 -0.01763 -0.01763 2.00349 A16 2.18368 0.04907 0.00000 0.01106 0.01103 2.19471 A17 2.01231 -0.02584 0.00000 -0.00847 -0.00849 2.00382 A18 2.08686 -0.02251 0.00000 -0.00292 -0.00294 2.08392 A19 1.40229 0.13511 0.00000 0.10484 0.10840 1.51069 A20 1.48582 -0.02417 0.00000 -0.02107 -0.01985 1.46597 A21 1.83278 -0.09828 0.00000 -0.01077 -0.00983 1.82295 A22 2.14292 -0.04479 0.00000 -0.02008 -0.02168 2.12124 A23 2.16479 0.06504 0.00000 -0.05947 -0.06134 2.10345 A24 1.97544 -0.01990 0.00000 0.08040 0.07916 2.05460 A25 1.28390 0.09005 0.00000 0.00792 0.00703 1.29092 A26 1.70718 0.06360 0.00000 0.04569 0.04276 1.74994 D1 -3.12529 -0.05836 0.00000 0.03417 0.03509 -3.09020 D2 0.02944 -0.02702 0.00000 -0.01342 -0.01249 0.01695 D3 -0.02412 -0.00915 0.00000 0.10435 0.10248 0.07836 D4 3.13061 0.02219 0.00000 0.05676 0.05490 -3.09767 D5 -2.03343 -0.00717 0.00000 0.07672 0.07766 -1.95577 D6 1.12131 0.02417 0.00000 0.02913 0.03007 1.15138 D7 -1.76163 -0.11697 0.00000 -0.07811 -0.07889 -1.84052 D8 1.34331 -0.07302 0.00000 -0.01580 -0.01675 1.32656 D9 0.16491 0.00031 0.00000 -0.00567 -0.00501 0.15990 D10 1.99872 0.07067 0.00000 -0.05371 -0.05279 1.94593 D11 -0.23292 -0.00297 0.00000 -0.00225 -0.00283 -0.23576 D12 1.91478 0.09489 0.00000 -0.04150 -0.04059 1.87419 D13 -2.19636 0.02508 0.00000 -0.07983 -0.07943 -2.27578 D14 -0.22901 -0.00365 0.00000 -0.00217 -0.00261 -0.23162 D15 0.01054 -0.00846 0.00000 0.00677 0.00677 0.01731 D16 -3.09010 0.00268 0.00000 0.00509 0.00508 -3.08502 D17 3.09822 -0.01704 0.00000 0.03266 0.03266 3.13088 D18 -0.00242 -0.00590 0.00000 0.03098 0.03098 0.02855 D19 -0.23593 -0.00907 0.00000 0.01027 0.01028 -0.22565 D20 2.93384 -0.03853 0.00000 0.02381 0.02380 2.95764 D21 2.94404 0.00142 0.00000 0.00869 0.00870 2.95274 D22 -0.16938 -0.02805 0.00000 0.02224 0.02223 -0.14715 D23 -1.80168 -0.01387 0.00000 0.04764 0.04875 -1.75293 D24 3.12428 -0.09221 0.00000 -0.00568 -0.00421 3.12008 D25 -0.02736 -0.04632 0.00000 0.10530 0.10272 0.07536 D26 1.31062 0.01677 0.00000 0.03350 0.03459 1.34521 D27 -0.04660 -0.06157 0.00000 -0.01983 -0.01836 -0.06497 D28 3.08494 -0.01567 0.00000 0.09115 0.08856 -3.10968 D29 0.16233 -0.00086 0.00000 -0.00641 -0.00577 0.15656 D30 -0.46888 0.03988 0.00000 0.05645 0.05743 -0.41144 D31 -1.38003 -0.11789 0.00000 -0.11357 -0.11416 -1.49419 D32 -2.01124 -0.07715 0.00000 -0.05071 -0.05096 -2.06219 D33 1.75237 -0.07610 0.00000 -0.01251 -0.01171 1.74067 D34 1.12116 -0.03536 0.00000 0.05036 0.05150 1.17266 Item Value Threshold Converged? Maximum Force 0.171670 0.000450 NO RMS Force 0.060096 0.000300 NO Maximum Displacement 0.302325 0.001800 NO RMS Displacement 0.100057 0.001200 NO Predicted change in Energy=-7.744902D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293222 -0.539629 0.022030 2 6 0 -0.628267 -1.785965 0.347852 3 1 0 0.727096 -0.221256 -0.152186 4 1 0 -1.075142 0.200995 -0.049687 5 1 0 -1.665323 -2.103464 0.474764 6 1 0 0.075489 -2.595092 0.485264 7 6 0 -0.994929 -3.140319 -1.556097 8 6 0 -2.000022 -2.266636 -1.528171 9 1 0 -1.132953 -4.208423 -1.519919 10 1 0 0.037540 -2.810985 -1.644252 11 1 0 -3.040998 -2.590886 -1.449667 12 6 0 -1.814086 -0.810810 -1.646937 13 6 0 -0.641950 -0.157864 -1.551098 14 1 0 -2.735720 -0.240806 -1.787689 15 1 0 -0.581037 0.914635 -1.669107 16 1 0 0.290980 -0.709238 -1.440362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331079 0.000000 3 H 1.082942 2.129639 0.000000 4 H 1.079382 2.075029 1.853879 0.000000 5 H 2.129133 1.091969 3.107964 2.435958 0.000000 6 H 2.139033 1.081129 2.542839 3.070542 1.808932 7 C 3.121933 2.365108 3.668415 3.666072 2.376740 8 C 2.880771 2.373230 3.676151 3.021675 2.037253 9 H 4.067285 3.100254 4.607383 4.648429 2.948395 10 H 2.836364 2.337187 3.067319 3.585070 2.809014 11 H 3.731464 3.114521 4.636501 3.690411 2.415264 12 C 2.274207 2.517196 3.006570 2.030023 2.488915 13 C 1.655925 2.501382 1.958382 1.603331 2.989443 14 H 3.054533 3.374820 3.829667 2.444045 3.119926 15 H 2.248924 3.370993 2.302718 1.837374 3.857561 16 H 1.583872 2.280804 1.444895 2.151462 3.072245 6 7 8 9 10 6 H 0.000000 7 C 2.368590 0.000000 8 C 2.910249 1.332034 0.000000 9 H 2.843225 1.077592 2.126597 0.000000 10 H 2.140768 1.087302 2.112215 1.827114 0.000000 11 H 3.668306 2.121227 1.093130 2.502399 3.092524 12 C 3.361612 2.471008 1.472449 3.467542 2.725661 13 C 3.256005 3.003275 2.508347 4.080329 2.740335 14 H 4.314148 3.389862 2.170849 4.287487 3.783829 15 H 4.170194 4.077589 3.486239 5.154861 3.776705 16 H 2.703870 2.752655 2.771621 3.778652 2.126768 11 12 13 14 15 11 H 0.000000 12 C 2.170921 0.000000 13 C 3.418379 1.345150 0.000000 14 H 2.393810 1.092760 2.108726 0.000000 15 H 4.288151 2.120863 1.080689 2.447808 0.000000 16 H 3.826586 2.117615 1.089327 3.082365 1.857337 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 1.317356 0.757558 -0.151822 2 6 0 0.155949 1.314223 -0.488020 3 1 0 1.899795 1.063383 0.708409 4 1 0 1.714287 -0.024141 -0.781472 5 1 0 -0.443204 0.964260 -1.331192 6 1 0 -0.312454 2.128554 0.047052 7 6 0 -1.678771 0.267425 0.575819 8 6 0 -1.209351 -0.617991 -0.301677 9 1 0 -2.686379 0.648924 0.556072 10 1 0 -1.060557 0.638413 1.389701 11 1 0 -1.828197 -1.002767 -1.116484 12 6 0 0.145706 -1.189942 -0.232420 13 6 0 1.150899 -0.738195 0.538904 14 1 0 0.323863 -2.030148 -0.908022 15 1 0 2.116305 -1.223719 0.550945 16 1 0 0.985812 0.078773 1.240291 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4965870 3.7617766 2.7487013 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 148.7346040480 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999345 -0.023184 0.009474 0.026128 Ang= -4.15 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) = 0.263188149161 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0124 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 0.027060399 0.015099545 0.104622468 2 6 0.003534417 -0.057112477 0.054697633 3 1 0.023182293 0.005907830 0.037091455 4 1 -0.012718237 0.040357442 0.071727043 5 1 0.003827449 0.003529894 0.020556614 6 1 0.001700652 0.002047189 0.009039440 7 6 0.018609392 -0.012874354 -0.006398711 8 6 -0.025214998 0.035428188 -0.031858740 9 1 0.001362970 -0.000389114 0.002447058 10 1 0.000764859 -0.006528144 -0.007987602 11 1 0.000120004 0.000086226 -0.000396766 12 6 -0.073597543 -0.038462021 -0.060485937 13 6 -0.005883696 0.015716482 -0.103214013 14 1 -0.000572318 -0.002137064 -0.001300933 15 1 0.002274630 0.007795270 -0.012320631 16 1 0.035549726 -0.008464892 -0.076218377 ------------------------------------------------------------------- Cartesian Forces: Max 0.104622468 RMS 0.035363131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121094240 RMS 0.040460622 Search for a saddle point. Step number 2 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.13712 -0.02697 -0.01098 0.00234 0.00833 Eigenvalues --- 0.01297 0.01542 0.01992 0.02642 0.02942 Eigenvalues --- 0.04169 0.04442 0.05700 0.06223 0.07272 Eigenvalues --- 0.08157 0.08651 0.09139 0.10286 0.10877 Eigenvalues --- 0.11358 0.11928 0.12252 0.14143 0.15852 Eigenvalues --- 0.18047 0.19037 0.22221 0.25254 0.25778 Eigenvalues --- 0.26720 0.27309 0.27633 0.27853 0.28204 Eigenvalues --- 0.28576 0.33300 0.39364 0.73851 0.78609 Eigenvalues --- 0.81253 1.89102 Eigenvectors required to have negative eigenvalues: A16 R13 D18 D4 A14 1 0.34544 0.29580 0.28515 -0.25999 0.23726 D1 A17 R1 D7 A15 1 0.23072 -0.22420 -0.20889 0.18499 -0.16025 RFO step: Lambda0=1.895372500D-03 Lambda=-1.25557495D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.12751478 RMS(Int)= 0.00907647 Iteration 2 RMS(Cart)= 0.01729803 RMS(Int)= 0.00089026 Iteration 3 RMS(Cart)= 0.00019975 RMS(Int)= 0.00088647 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00088647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51537 0.06661 0.00000 0.00429 0.00429 2.51966 R2 2.04646 -0.01515 0.00000 0.00095 0.00087 2.04733 R3 2.03974 0.04911 0.00000 0.02392 0.02566 2.06539 R4 2.99308 0.12109 0.00000 0.16662 0.16776 3.16084 R5 2.06352 -0.00227 0.00000 0.00755 0.00755 2.07107 R6 2.04304 0.00072 0.00000 0.00197 0.00197 2.04500 R7 2.73046 0.04723 0.00000 0.09572 0.09615 2.82660 R8 3.02986 0.11946 0.00000 0.06296 0.06132 3.09118 R9 2.51718 0.02888 0.00000 0.00376 0.00376 2.52094 R10 2.03635 0.00029 0.00000 0.00009 0.00009 2.03645 R11 2.05470 -0.00060 0.00000 -0.00390 -0.00390 2.05080 R12 2.06572 -0.00017 0.00000 0.00239 0.00239 2.06810 R13 2.78252 -0.01856 0.00000 0.00502 0.00502 2.78755 R14 2.54196 0.08805 0.00000 0.00637 0.00637 2.54834 R15 2.06502 -0.00046 0.00000 -0.01394 -0.01394 2.05108 R16 2.04221 0.00921 0.00000 -0.00280 -0.00280 2.03941 R17 2.05853 0.06963 0.00000 -0.00057 -0.00210 2.05643 A1 2.15532 -0.02324 0.00000 0.03916 0.03819 2.19351 A2 2.06735 0.02929 0.00000 -0.02499 -0.02475 2.04259 A3 1.79116 0.08419 0.00000 0.06030 0.05908 1.85024 A4 2.06022 -0.00665 0.00000 -0.01308 -0.01332 2.04689 A5 1.85389 -0.06304 0.00000 -0.07702 -0.07563 1.77826 A6 2.14093 0.00385 0.00000 -0.01285 -0.01285 2.12809 A7 2.17490 -0.00237 0.00000 0.00781 0.00780 2.18271 A8 1.96691 -0.00103 0.00000 0.00502 0.00502 1.97193 A9 1.27962 0.06761 0.00000 0.05472 0.05402 1.33364 A10 2.15649 -0.00257 0.00000 -0.00556 -0.00556 2.15093 A11 2.11710 0.00765 0.00000 0.01227 0.01227 2.12937 A12 2.00929 -0.00519 0.00000 -0.00670 -0.00670 2.00258 A13 2.12410 -0.00376 0.00000 -0.01062 -0.01076 2.11334 A14 2.15499 0.00690 0.00000 0.02354 0.02339 2.17838 A15 2.00349 -0.00329 0.00000 -0.01190 -0.01205 1.99145 A16 2.19471 0.02939 0.00000 -0.08320 -0.08354 2.11117 A17 2.00382 -0.01583 0.00000 0.02377 0.02343 2.02725 A18 2.08392 -0.01296 0.00000 0.06116 0.06082 2.14474 A19 1.51069 0.09073 0.00000 0.08976 0.09162 1.60231 A20 1.46597 -0.00836 0.00000 -0.04817 -0.04804 1.41792 A21 1.82295 -0.06890 0.00000 -0.00175 -0.00082 1.82213 A22 2.12124 -0.03094 0.00000 0.02745 0.02757 2.14881 A23 2.10345 0.04185 0.00000 -0.07796 -0.07823 2.02522 A24 2.05460 -0.01326 0.00000 0.04714 0.04664 2.10124 A25 1.29092 0.06254 0.00000 0.01732 0.01537 1.30630 A26 1.74994 0.04547 0.00000 0.01044 0.00966 1.75960 D1 -3.09020 -0.03114 0.00000 0.07927 0.07941 -3.01079 D2 0.01695 -0.01374 0.00000 0.07861 0.07875 0.09570 D3 0.07836 -0.00423 0.00000 0.03087 0.03086 0.10922 D4 -3.09767 0.01317 0.00000 0.03021 0.03020 -3.06747 D5 -1.95577 -0.00105 0.00000 0.09698 0.09684 -1.85893 D6 1.15138 0.01636 0.00000 0.09632 0.09619 1.24757 D7 -1.84052 -0.07559 0.00000 0.00140 -0.00042 -1.84094 D8 1.32656 -0.04985 0.00000 -0.04517 -0.04563 1.28093 D9 0.15990 0.00213 0.00000 0.00769 0.00762 0.16753 D10 1.94593 0.04152 0.00000 -0.05377 -0.05560 1.89034 D11 -0.23576 -0.00506 0.00000 -0.01926 -0.01941 -0.25517 D12 1.87419 0.05678 0.00000 -0.08686 -0.08561 1.78857 D13 -2.27578 0.01180 0.00000 -0.06694 -0.06779 -2.34358 D14 -0.23162 -0.00481 0.00000 -0.02963 -0.03030 -0.26192 D15 0.01731 -0.00467 0.00000 0.02470 0.02469 0.04200 D16 -3.08502 0.00030 0.00000 -0.00811 -0.00811 -3.09312 D17 3.13088 -0.00964 0.00000 0.02481 0.02480 -3.12751 D18 0.02855 -0.00467 0.00000 -0.00800 -0.00800 0.02056 D19 -0.22565 -0.00370 0.00000 0.10539 0.10502 -0.12063 D20 2.95764 -0.02034 0.00000 0.05445 0.05484 3.01248 D21 2.95274 0.00098 0.00000 0.07468 0.07430 3.02704 D22 -0.14715 -0.01565 0.00000 0.02375 0.02411 -0.12304 D23 -1.75293 -0.00290 0.00000 -0.05755 -0.05505 -1.80798 D24 3.12008 -0.05526 0.00000 -0.05278 -0.05362 3.06646 D25 0.07536 -0.02537 0.00000 -0.01354 -0.01589 0.05947 D26 1.34521 0.01443 0.00000 -0.00549 -0.00253 1.34268 D27 -0.06497 -0.03793 0.00000 -0.00073 -0.00110 -0.06607 D28 -3.10968 -0.00804 0.00000 0.03852 0.03663 -3.07305 D29 0.15656 0.00099 0.00000 0.01469 0.01466 0.17122 D30 -0.41144 0.02970 0.00000 0.05855 0.05841 -0.35304 D31 -1.49419 -0.07854 0.00000 -0.06815 -0.06774 -1.56193 D32 -2.06219 -0.04983 0.00000 -0.02429 -0.02400 -2.08619 D33 1.74067 -0.04865 0.00000 -0.02964 -0.03033 1.71034 D34 1.17266 -0.01995 0.00000 0.01422 0.01342 1.18608 Item Value Threshold Converged? Maximum Force 0.121094 0.000450 NO RMS Force 0.040461 0.000300 NO Maximum Displacement 0.383125 0.001800 NO RMS Displacement 0.134440 0.001200 NO Predicted change in Energy=-4.621169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.220759 -0.582532 0.042224 2 6 0 -0.709711 -1.750989 0.458698 3 1 0 0.802663 -0.398038 -0.261631 4 1 0 -0.919206 0.256193 -0.014955 5 1 0 -1.780654 -1.900722 0.637025 6 1 0 -0.124355 -2.645686 0.625929 7 6 0 -0.903165 -3.090291 -1.618084 8 6 0 -1.956428 -2.272715 -1.575369 9 1 0 -0.989086 -4.164484 -1.624130 10 1 0 0.113761 -2.715685 -1.675299 11 1 0 -2.975011 -2.666637 -1.504582 12 6 0 -1.882067 -0.800297 -1.624316 13 6 0 -0.694045 -0.163796 -1.579786 14 1 0 -2.828903 -0.275897 -1.705348 15 1 0 -0.594139 0.906026 -1.680747 16 1 0 0.188561 -0.800192 -1.564892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333348 0.000000 3 H 1.083401 2.153282 0.000000 4 H 1.092958 2.072924 1.858413 0.000000 5 H 2.127131 1.095965 3.120764 2.412354 0.000000 6 H 2.146302 1.082170 2.588252 3.076268 1.816155 7 C 3.084016 2.478745 3.463819 3.710692 2.696400 8 C 2.913052 2.442115 3.585095 3.147395 2.250325 9 H 4.024604 3.200184 4.387811 4.704966 3.296060 10 H 2.759008 2.482476 2.800809 3.557502 3.098356 11 H 3.784443 3.134400 4.578460 3.871468 2.568968 12 C 2.363202 2.572388 3.037515 2.152514 2.516919 13 C 1.740763 2.583572 2.008117 1.635783 3.018590 14 H 3.154434 3.368971 3.909924 2.605282 3.037366 15 H 2.307347 3.413256 2.380237 1.817366 3.828541 16 H 1.672645 2.409528 1.495774 2.178394 3.152366 6 7 8 9 10 6 H 0.000000 7 C 2.416570 0.000000 8 C 2.888133 1.334023 0.000000 9 H 2.849082 1.077640 2.125304 0.000000 10 H 2.314573 1.085238 2.119407 1.821512 0.000000 11 H 3.558899 2.117761 1.094394 2.490328 3.093875 12 C 3.399796 2.490454 1.475107 3.480685 2.766701 13 C 3.368903 2.934208 2.457879 4.011798 2.678397 14 H 4.285479 3.411289 2.182977 4.302630 3.822661 15 H 4.261000 4.008738 3.459961 5.086184 3.690250 16 H 2.881573 2.537568 2.601809 3.564943 1.920130 11 12 13 14 15 11 H 0.000000 12 C 2.166123 0.000000 13 C 3.387135 1.348523 0.000000 14 H 2.403600 1.085385 2.141484 0.000000 15 H 4.296919 2.138571 1.079210 2.528185 0.000000 16 H 3.673615 2.071480 1.088216 3.065893 1.880750 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 1.350232 0.756779 -0.018662 2 6 0 0.284415 1.346411 -0.561050 3 1 0 1.753102 0.961804 0.965928 4 1 0 1.847984 -0.013573 -0.613102 5 1 0 -0.143316 1.009176 -1.512079 6 1 0 -0.265021 2.166647 -0.117853 7 6 0 -1.633647 0.319328 0.626518 8 6 0 -1.239260 -0.545439 -0.309567 9 1 0 -2.618473 0.756231 0.649778 10 1 0 -0.985065 0.617562 1.443916 11 1 0 -1.901213 -0.825768 -1.134753 12 6 0 0.078099 -1.208338 -0.342255 13 6 0 1.048167 -0.867336 0.530212 14 1 0 0.207299 -1.978995 -1.095552 15 1 0 1.999477 -1.374309 0.581998 16 1 0 0.777185 -0.127207 1.280540 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1106810 3.7529824 2.7506926 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 147.7269236521 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999330 -0.019287 0.012529 0.028477 Ang= -4.20 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) = 0.219470432248 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0104 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 0.023357900 0.005965879 0.083744638 2 6 0.002405987 -0.036725632 0.040615450 3 1 0.020521223 0.000839019 0.031133905 4 1 0.001339365 0.032167483 0.056388570 5 1 0.006266613 0.001292574 0.009181927 6 1 0.000905138 0.002752658 0.005863767 7 6 0.010268547 -0.007220090 -0.003118723 8 6 -0.024927488 0.023182392 -0.017151533 9 1 0.001093437 -0.000437549 0.001958176 10 1 0.000883294 -0.004618900 -0.005245819 11 1 0.000382940 -0.000389624 -0.001014902 12 6 -0.047071761 -0.029051796 -0.047339304 13 6 -0.023798923 0.010866095 -0.086880716 14 1 0.000036396 -0.000239098 0.000090073 15 1 0.002144754 0.005134028 -0.009689611 16 1 0.026192579 -0.003517439 -0.058535897 ------------------------------------------------------------------- Cartesian Forces: Max 0.086880716 RMS 0.027322779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092670516 RMS 0.029294581 Search for a saddle point. Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.13410 -0.01574 -0.00039 0.00637 0.01259 Eigenvalues --- 0.01514 0.01983 0.02531 0.02680 0.03104 Eigenvalues --- 0.04246 0.04606 0.05464 0.06038 0.07236 Eigenvalues --- 0.08552 0.08643 0.09249 0.10631 0.10942 Eigenvalues --- 0.11403 0.11923 0.12307 0.14354 0.16207 Eigenvalues --- 0.18229 0.19018 0.22179 0.25258 0.25788 Eigenvalues --- 0.26717 0.27192 0.27632 0.27851 0.28241 Eigenvalues --- 0.28574 0.33072 0.38906 0.73838 0.78645 Eigenvalues --- 0.81183 1.88600 Eigenvectors required to have negative eigenvalues: R13 A16 D1 D18 A14 1 0.30862 0.29137 0.28699 0.28501 0.25345 D4 D5 R1 A17 D7 1 -0.23787 0.21950 -0.21476 -0.21164 0.18646 RFO step: Lambda0=8.181277818D-03 Lambda=-9.00895625D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.06856930 RMS(Int)= 0.00334666 Iteration 2 RMS(Cart)= 0.00987289 RMS(Int)= 0.00152434 Iteration 3 RMS(Cart)= 0.00004116 RMS(Int)= 0.00152422 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00152422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51966 0.04251 0.00000 0.02444 0.02444 2.54410 R2 2.04733 -0.01077 0.00000 0.00833 0.00826 2.05559 R3 2.06539 0.03698 0.00000 -0.01810 -0.01858 2.04681 R4 3.16084 0.09199 0.00000 0.12210 0.12174 3.28258 R5 2.07107 -0.00481 0.00000 -0.01513 -0.01513 2.05594 R6 2.04500 -0.00088 0.00000 -0.00328 -0.00328 2.04172 R7 2.82660 0.04052 0.00000 0.12486 0.12514 2.95175 R8 3.09118 0.09267 0.00000 0.13631 0.13676 3.22794 R9 2.52094 0.01740 0.00000 0.01261 0.01261 2.53355 R10 2.03645 0.00034 0.00000 0.00076 0.00076 2.03720 R11 2.05080 -0.00049 0.00000 -0.00137 -0.00137 2.04943 R12 2.06810 -0.00028 0.00000 -0.00180 -0.00180 2.06631 R13 2.78755 -0.01069 0.00000 -0.04976 -0.04976 2.73779 R14 2.54834 0.06351 0.00000 0.02799 0.02799 2.57633 R15 2.05108 -0.00015 0.00000 0.00863 0.00863 2.05971 R16 2.03941 0.00619 0.00000 0.00155 0.00155 2.04097 R17 2.05643 0.05106 0.00000 -0.02711 -0.02708 2.02935 A1 2.19351 -0.01841 0.00000 -0.03643 -0.03708 2.15643 A2 2.04259 0.02584 0.00000 -0.01767 -0.01872 2.02387 A3 1.85024 0.05533 0.00000 0.02181 0.02327 1.87350 A4 2.04689 -0.00714 0.00000 0.05540 0.05486 2.10175 A5 1.77826 -0.04312 0.00000 0.02961 0.02936 1.80762 A6 2.12809 0.00364 0.00000 0.01055 0.01050 2.13858 A7 2.18271 -0.00220 0.00000 -0.01139 -0.01145 2.17125 A8 1.97193 -0.00119 0.00000 0.00027 0.00021 1.97214 A9 1.33364 0.04819 0.00000 -0.02888 -0.02835 1.30529 A10 2.15093 -0.00177 0.00000 -0.00168 -0.00169 2.14923 A11 2.12937 0.00564 0.00000 0.00819 0.00818 2.13755 A12 2.00258 -0.00393 0.00000 -0.00670 -0.00671 1.99587 A13 2.11334 -0.00437 0.00000 0.00005 0.00005 2.11340 A14 2.17838 0.00765 0.00000 -0.01758 -0.01758 2.16080 A15 1.99145 -0.00329 0.00000 0.01754 0.01754 2.00898 A16 2.11117 0.03359 0.00000 0.06384 0.06302 2.17419 A17 2.02725 -0.01712 0.00000 -0.00719 -0.00806 2.01919 A18 2.14474 -0.01654 0.00000 -0.05607 -0.05684 2.08790 A19 1.60231 0.06040 0.00000 0.06035 0.06340 1.66571 A20 1.41792 -0.00142 0.00000 0.02391 0.02455 1.44247 A21 1.82213 -0.05249 0.00000 0.02654 0.02541 1.84754 A22 2.14881 -0.02548 0.00000 -0.08095 -0.08299 2.06581 A23 2.02522 0.03588 0.00000 -0.01754 -0.02071 2.00451 A24 2.10124 -0.01253 0.00000 0.08204 0.07874 2.17999 A25 1.30630 0.04557 0.00000 -0.02154 -0.02097 1.28532 A26 1.75960 0.03423 0.00000 -0.01709 -0.01731 1.74228 D1 -3.01079 -0.01765 0.00000 -0.01176 -0.01061 -3.02140 D2 0.09570 -0.00826 0.00000 -0.03331 -0.03216 0.06355 D3 0.10922 -0.00113 0.00000 0.06271 0.06211 0.17133 D4 -3.06747 0.00826 0.00000 0.04116 0.04056 -3.02691 D5 -1.85893 0.00146 0.00000 0.02059 0.02004 -1.83889 D6 1.24757 0.01085 0.00000 -0.00095 -0.00151 1.24606 D7 -1.84094 -0.04810 0.00000 -0.05312 -0.05341 -1.89435 D8 1.28093 -0.03319 0.00000 0.01386 0.01574 1.29667 D9 0.16753 0.00291 0.00000 -0.01529 -0.01468 0.15285 D10 1.89034 0.02705 0.00000 0.01269 0.01336 1.90370 D11 -0.25517 -0.00564 0.00000 0.00895 0.00914 -0.24603 D12 1.78857 0.04257 0.00000 0.01479 0.01534 1.80391 D13 -2.34358 0.00695 0.00000 -0.07865 -0.07689 -2.42047 D14 -0.26192 -0.00457 0.00000 0.01020 0.01040 -0.25152 D15 0.04200 -0.00311 0.00000 -0.00287 -0.00288 0.03912 D16 -3.09312 -0.00038 0.00000 -0.00532 -0.00532 -3.09844 D17 -3.12751 -0.00589 0.00000 -0.01185 -0.01186 -3.13936 D18 0.02056 -0.00316 0.00000 -0.01431 -0.01430 0.00626 D19 -0.12063 -0.00181 0.00000 -0.05765 -0.05835 -0.17898 D20 3.01248 -0.01105 0.00000 0.01637 0.01708 3.02956 D21 3.02704 0.00076 0.00000 -0.05990 -0.06061 2.96643 D22 -0.12304 -0.00848 0.00000 0.01411 0.01481 -0.10823 D23 -1.80798 0.00431 0.00000 0.11580 0.11329 -1.69470 D24 3.06646 -0.03551 0.00000 0.04157 0.04608 3.11254 D25 0.05947 -0.01690 0.00000 0.17394 0.17053 0.23000 D26 1.34268 0.01417 0.00000 0.03639 0.03482 1.37750 D27 -0.06607 -0.02565 0.00000 -0.03784 -0.03239 -0.09846 D28 -3.07305 -0.00705 0.00000 0.09453 0.09206 -2.98099 D29 0.17122 0.00089 0.00000 -0.01497 -0.01452 0.15670 D30 -0.35304 0.02214 0.00000 0.02405 0.02301 -0.33002 D31 -1.56193 -0.05342 0.00000 -0.09349 -0.09465 -1.65658 D32 -2.08619 -0.03218 0.00000 -0.05447 -0.05712 -2.14331 D33 1.71034 -0.03415 0.00000 0.04824 0.05312 1.76346 D34 1.18608 -0.01290 0.00000 0.08725 0.09065 1.27673 Item Value Threshold Converged? Maximum Force 0.092671 0.000450 NO RMS Force 0.029295 0.000300 NO Maximum Displacement 0.237508 0.001800 NO RMS Displacement 0.072831 0.001200 NO Predicted change in Energy=-3.423194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200182 -0.570773 0.070571 2 6 0 -0.648769 -1.762650 0.507224 3 1 0 0.828854 -0.389811 -0.232064 4 1 0 -0.919807 0.238692 0.078982 5 1 0 -1.701570 -1.955950 0.701888 6 1 0 -0.025832 -2.633349 0.652724 7 6 0 -0.948668 -3.104712 -1.603892 8 6 0 -1.992175 -2.263318 -1.628630 9 1 0 -1.056636 -4.177113 -1.582158 10 1 0 0.078789 -2.759248 -1.637884 11 1 0 -3.019312 -2.636417 -1.591178 12 6 0 -1.864105 -0.822503 -1.709885 13 6 0 -0.691558 -0.140996 -1.570720 14 1 0 -2.796586 -0.271329 -1.831032 15 1 0 -0.707006 0.933676 -1.677080 16 1 0 0.192018 -0.749942 -1.612129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346279 0.000000 3 H 1.087773 2.148163 0.000000 4 H 1.083127 2.064515 1.884034 0.000000 5 H 2.138094 1.087957 3.118991 2.411559 0.000000 6 H 2.150237 1.080434 2.558672 3.062187 1.808144 7 C 3.128083 2.519500 3.523093 3.743160 2.683866 8 C 2.993866 2.572408 3.663145 3.213404 2.368594 9 H 4.058413 3.218929 4.440888 4.719899 3.250596 10 H 2.790352 2.474679 2.855374 3.596174 3.047868 11 H 3.869857 3.284241 4.658628 3.932380 2.730866 12 C 2.449905 2.697498 3.102130 2.284268 2.669789 13 C 1.766351 2.636180 2.040971 1.708151 3.078788 14 H 3.232194 3.507791 3.964159 2.725908 3.233062 15 H 2.361042 3.470555 2.489690 1.900538 3.872801 16 H 1.737067 2.494826 1.561997 2.252423 3.224098 6 7 8 9 10 6 H 0.000000 7 C 2.483169 0.000000 8 C 3.034470 1.340695 0.000000 9 H 2.905248 1.078041 2.130728 0.000000 10 H 2.296450 1.084513 2.129536 1.817316 0.000000 11 H 3.741127 2.122977 1.093442 2.495180 3.100887 12 C 3.498619 2.461247 1.448776 3.452785 2.744267 13 C 3.405689 2.975033 2.489821 4.052611 2.730053 14 H 4.407410 3.390347 2.157791 4.283049 3.807207 15 H 4.314586 4.046274 3.445980 5.123613 3.775804 16 H 2.953683 2.616520 2.657307 3.647676 2.012659 11 12 13 14 15 11 H 0.000000 12 C 2.153806 0.000000 13 C 3.412622 1.363337 0.000000 14 H 2.387631 1.089949 2.125063 0.000000 15 H 4.254375 2.103359 1.080032 2.417040 0.000000 16 H 3.724496 2.059725 1.073888 3.034591 1.909720 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 1.437265 0.668834 -0.023269 2 6 0 0.422384 1.399006 -0.522601 3 1 0 1.862732 0.827588 0.965176 4 1 0 1.857149 -0.076240 -0.687896 5 1 0 -0.062947 1.158014 -1.466014 6 1 0 -0.027916 2.242603 -0.019700 7 6 0 -1.619765 0.439973 0.598901 8 6 0 -1.306589 -0.493880 -0.310661 9 1 0 -2.561355 0.964900 0.604502 10 1 0 -0.954644 0.705843 1.413208 11 1 0 -1.993724 -0.742714 -1.124014 12 6 0 -0.067414 -1.244423 -0.301519 13 6 0 1.001947 -0.962456 0.495756 14 1 0 0.005120 -2.045711 -1.036819 15 1 0 1.867481 -1.606031 0.439790 16 1 0 0.801134 -0.270569 1.292124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9377009 3.6908571 2.6103496 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 146.4920839124 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999170 -0.006660 -0.002172 0.040119 Ang= -4.67 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) = 0.187757304061 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0089 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 0.013731111 -0.007691162 0.069370251 2 6 0.006191806 -0.023729141 0.022286951 3 1 0.013972113 0.002642581 0.026909313 4 1 0.000666688 0.028543715 0.044205373 5 1 0.003835730 0.002133391 0.007277395 6 1 0.000954721 0.002057975 0.004569962 7 6 0.005760336 -0.004354957 -0.000177198 8 6 -0.010367836 0.009035209 -0.014650696 9 1 0.000710681 -0.000074663 0.002273443 10 1 0.000002254 -0.003754402 -0.004815535 11 1 0.000172134 -0.000722073 -0.000817703 12 6 -0.033739850 -0.005596175 -0.027643809 13 6 -0.037145924 -0.002675973 -0.076805331 14 1 -0.000964305 -0.000641384 -0.000080896 15 1 0.008341763 0.004511141 -0.005120572 16 1 0.027878577 0.000315920 -0.046780947 ------------------------------------------------------------------- Cartesian Forces: Max 0.076805331 RMS 0.021773093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071202084 RMS 0.020885332 Search for a saddle point. Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13003 -0.00564 0.00621 0.00652 0.01441 Eigenvalues --- 0.01948 0.02160 0.02650 0.03085 0.03138 Eigenvalues --- 0.04185 0.05270 0.05455 0.06030 0.07229 Eigenvalues --- 0.08445 0.08645 0.09243 0.10684 0.10930 Eigenvalues --- 0.11448 0.11922 0.12338 0.14376 0.16181 Eigenvalues --- 0.18218 0.19138 0.22125 0.25276 0.25863 Eigenvalues --- 0.26714 0.27127 0.27642 0.27860 0.28321 Eigenvalues --- 0.28581 0.33101 0.38860 0.73793 0.78650 Eigenvalues --- 0.81159 1.88168 Eigenvectors required to have negative eigenvalues: A16 R13 D18 D1 A14 1 0.32196 0.30099 0.29037 0.28913 0.25390 D5 D4 A17 R1 D7 1 0.23279 -0.23154 -0.21996 -0.21389 0.18246 RFO step: Lambda0=6.034745005D-03 Lambda=-6.17645529D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.04582779 RMS(Int)= 0.00246977 Iteration 2 RMS(Cart)= 0.00486923 RMS(Int)= 0.00140727 Iteration 3 RMS(Cart)= 0.00001151 RMS(Int)= 0.00140726 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00140726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54410 0.02471 0.00000 0.02178 0.02178 2.56588 R2 2.05559 -0.00893 0.00000 -0.00289 -0.00231 2.05328 R3 2.04681 0.02883 0.00000 -0.04609 -0.04617 2.00065 R4 3.28258 0.06871 0.00000 0.05269 0.05293 3.33552 R5 2.05594 -0.00279 0.00000 -0.00661 -0.00661 2.04933 R6 2.04172 -0.00049 0.00000 -0.00144 -0.00144 2.04028 R7 2.95175 0.03474 0.00000 0.05047 0.05036 3.00211 R8 3.22794 0.07120 0.00000 0.21015 0.21001 3.43795 R9 2.53355 0.01012 0.00000 0.00798 0.00798 2.54153 R10 2.03720 0.00005 0.00000 0.00115 0.00115 2.03836 R11 2.04943 -0.00104 0.00000 -0.00103 -0.00103 2.04841 R12 2.06631 0.00006 0.00000 -0.00098 -0.00098 2.06532 R13 2.73779 -0.00082 0.00000 -0.01453 -0.01453 2.72326 R14 2.57633 0.04079 0.00000 0.00048 0.00048 2.57682 R15 2.05971 0.00051 0.00000 -0.00177 -0.00177 2.05793 R16 2.04097 0.00487 0.00000 0.00032 0.00032 2.04129 R17 2.02935 0.04057 0.00000 0.02270 0.02219 2.05154 A1 2.15643 -0.01252 0.00000 -0.04519 -0.04688 2.10956 A2 2.02387 0.01927 0.00000 -0.05235 -0.05661 1.96726 A3 1.87350 0.03793 0.00000 0.06043 0.06421 1.93772 A4 2.10175 -0.00720 0.00000 0.09116 0.08778 2.18953 A5 1.80762 -0.03009 0.00000 0.07287 0.07241 1.88003 A6 2.13858 0.00155 0.00000 0.01192 0.01190 2.15048 A7 2.17125 -0.00108 0.00000 -0.00698 -0.00700 2.16426 A8 1.97214 -0.00014 0.00000 -0.00548 -0.00550 1.96664 A9 1.30529 0.03387 0.00000 -0.04043 -0.04090 1.26439 A10 2.14923 -0.00131 0.00000 -0.00345 -0.00348 2.14575 A11 2.13755 0.00406 0.00000 0.00745 0.00741 2.14496 A12 1.99587 -0.00281 0.00000 -0.00447 -0.00451 1.99137 A13 2.11340 -0.00413 0.00000 -0.00030 -0.00041 2.11298 A14 2.16080 0.00677 0.00000 -0.00833 -0.00844 2.15236 A15 2.00898 -0.00265 0.00000 0.00872 0.00860 2.01758 A16 2.17419 0.01728 0.00000 -0.03054 -0.03054 2.14365 A17 2.01919 -0.00909 0.00000 0.01790 0.01790 2.03708 A18 2.08790 -0.00784 0.00000 0.01263 0.01263 2.10053 A19 1.66571 0.04160 0.00000 -0.00973 -0.00827 1.65744 A20 1.44247 0.00387 0.00000 0.01724 0.01590 1.45837 A21 1.84754 -0.03875 0.00000 -0.05024 -0.05070 1.79684 A22 2.06581 -0.01619 0.00000 0.03019 0.03011 2.09593 A23 2.00451 0.02623 0.00000 0.03818 0.03758 2.04209 A24 2.17999 -0.01244 0.00000 -0.05668 -0.05707 2.12291 A25 1.28532 0.03301 0.00000 0.01321 0.01461 1.29994 A26 1.74228 0.02362 0.00000 0.04726 0.04605 1.78833 D1 -3.02140 -0.01170 0.00000 -0.02453 -0.02110 -3.04250 D2 0.06355 -0.00424 0.00000 -0.03722 -0.03379 0.02975 D3 0.17133 -0.00139 0.00000 0.11624 0.11366 0.28499 D4 -3.02691 0.00607 0.00000 0.10354 0.10096 -2.92594 D5 -1.83889 -0.00076 0.00000 0.01370 0.01286 -1.82603 D6 1.24606 0.00670 0.00000 0.00101 0.00016 1.24622 D7 -1.89435 -0.03275 0.00000 -0.08381 -0.08413 -1.97848 D8 1.29667 -0.02259 0.00000 0.05635 0.06245 1.35911 D9 0.15285 0.00371 0.00000 0.01209 0.01230 0.16515 D10 1.90370 0.01858 0.00000 -0.02167 -0.01815 1.88555 D11 -0.24603 -0.00644 0.00000 -0.02951 -0.03008 -0.27611 D12 1.80391 0.02810 0.00000 0.01113 0.01191 1.81583 D13 -2.42047 0.00794 0.00000 0.04320 0.04359 -2.37688 D14 -0.25152 -0.00546 0.00000 -0.01322 -0.01281 -0.26433 D15 0.03912 -0.00249 0.00000 0.00830 0.00827 0.04739 D16 -3.09844 -0.00146 0.00000 -0.02163 -0.02160 -3.12004 D17 -3.13936 -0.00479 0.00000 -0.00825 -0.00829 3.13554 D18 0.00626 -0.00376 0.00000 -0.03818 -0.03815 -0.03189 D19 -0.17898 -0.00106 0.00000 0.04243 0.04246 -0.13652 D20 3.02956 -0.00701 0.00000 0.04204 0.04207 3.07163 D21 2.96643 -0.00008 0.00000 0.01414 0.01411 2.98054 D22 -0.10823 -0.00603 0.00000 0.01375 0.01372 -0.09451 D23 -1.69470 0.00336 0.00000 0.03695 0.03695 -1.65775 D24 3.11254 -0.02251 0.00000 0.02119 0.02202 3.13455 D25 0.23000 -0.01149 0.00000 -0.01483 -0.01565 0.21435 D26 1.37750 0.00953 0.00000 0.03746 0.03746 1.41495 D27 -0.09846 -0.01634 0.00000 0.02170 0.02252 -0.07593 D28 -2.98099 -0.00531 0.00000 -0.01432 -0.01514 -2.99614 D29 0.15670 0.00220 0.00000 -0.00031 -0.00101 0.15569 D30 -0.33002 0.01684 0.00000 0.05006 0.04964 -0.28039 D31 -1.65658 -0.03614 0.00000 0.02308 0.02288 -1.63370 D32 -2.14331 -0.02150 0.00000 0.07345 0.07353 -2.06978 D33 1.76346 -0.02423 0.00000 -0.03175 -0.03051 1.73295 D34 1.27673 -0.00959 0.00000 0.01863 0.02013 1.29687 Item Value Threshold Converged? Maximum Force 0.071202 0.000450 NO RMS Force 0.020885 0.000300 NO Maximum Displacement 0.162686 0.001800 NO RMS Displacement 0.047969 0.001200 NO Predicted change in Energy=-2.101939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200280 -0.592815 0.049379 2 6 0 -0.656264 -1.769627 0.550203 3 1 0 0.840582 -0.475901 -0.239634 4 1 0 -0.901324 0.193932 0.151391 5 1 0 -1.702090 -1.957527 0.766989 6 1 0 -0.034220 -2.636081 0.717552 7 6 0 -0.932314 -3.062361 -1.602492 8 6 0 -2.000923 -2.247426 -1.655077 9 1 0 -1.015728 -4.136772 -1.555873 10 1 0 0.087889 -2.699397 -1.651816 11 1 0 -3.017319 -2.646470 -1.608362 12 6 0 -1.898742 -0.812687 -1.743449 13 6 0 -0.714278 -0.147418 -1.625767 14 1 0 -2.831810 -0.260896 -1.847631 15 1 0 -0.687758 0.929492 -1.705762 16 1 0 0.192034 -0.743789 -1.664913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357805 0.000000 3 H 1.086550 2.130286 0.000000 4 H 1.058697 2.018581 1.906781 0.000000 5 H 2.152402 1.084461 3.110255 2.376754 0.000000 6 H 2.156147 1.079670 2.519496 3.013533 1.801298 7 C 3.059936 2.526155 3.419110 3.698717 2.725372 8 C 2.980809 2.626720 3.635372 3.229965 2.457589 9 H 3.975101 3.188753 4.310493 4.656483 3.258204 10 H 2.723012 2.503423 2.739478 3.549852 3.099196 11 H 3.860222 3.317052 4.633377 3.955002 2.801207 12 C 2.479384 2.778547 3.143052 2.366124 2.766157 13 C 1.807951 2.714733 2.108757 1.819285 3.158725 14 H 3.260945 3.571958 4.014765 2.815978 3.315277 15 H 2.373935 3.517899 2.541748 2.008899 3.934240 16 H 1.765079 2.584317 1.588647 2.318128 3.312856 6 7 8 9 10 6 H 0.000000 7 C 2.524062 0.000000 8 C 3.106177 1.344919 0.000000 9 H 2.895495 1.078652 2.133091 0.000000 10 H 2.373357 1.083970 2.137153 1.814724 0.000000 11 H 3.782706 2.126087 1.092923 2.496021 3.105963 12 C 3.585768 2.452526 1.441085 3.444479 2.741308 13 C 3.485264 2.923179 2.462995 4.001337 2.675209 14 H 4.477519 3.393580 2.161887 4.290186 3.809104 15 H 4.360375 4.000671 3.437991 5.079081 3.711249 16 H 3.050918 2.577563 2.658962 3.603181 1.958422 11 12 13 14 15 11 H 0.000000 12 C 2.152260 0.000000 13 C 3.398464 1.363593 0.000000 14 H 2.404710 1.089011 2.132145 0.000000 15 H 4.268939 2.122049 1.080203 2.456442 0.000000 16 H 3.731399 2.093385 1.085630 3.067606 1.890919 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 1.450526 0.593887 0.000931 2 6 0 0.515169 1.425193 -0.526013 3 1 0 1.843643 0.759135 1.000302 4 1 0 1.853629 -0.073989 -0.714812 5 1 0 0.032102 1.246928 -1.480436 6 1 0 0.127251 2.296093 -0.019316 7 6 0 -1.545434 0.516737 0.618577 8 6 0 -1.331124 -0.430833 -0.311472 9 1 0 -2.436438 1.124213 0.642567 10 1 0 -0.860171 0.703668 1.437394 11 1 0 -2.045390 -0.597553 -1.121724 12 6 0 -0.155854 -1.264415 -0.336121 13 6 0 0.911487 -1.061694 0.487937 14 1 0 -0.123350 -2.042474 -1.097378 15 1 0 1.767821 -1.718102 0.436364 16 1 0 0.772288 -0.371168 1.314006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7206983 3.7560112 2.6051271 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 146.0358243194 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999510 -0.009434 -0.001113 0.029835 Ang= -3.59 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) = 0.168342354177 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0080 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 0.010967369 -0.024660055 0.072036007 2 6 0.009157413 -0.017254981 0.008973720 3 1 0.009667606 0.006236906 0.020443582 4 1 -0.000859498 0.034622854 0.029935420 5 1 0.003070467 0.003151173 0.006025618 6 1 0.000772879 0.001563051 0.002649581 7 6 0.001299826 -0.003927439 -0.000238817 8 6 -0.007715300 0.000237478 -0.010973891 9 1 0.000521381 0.000197900 0.002125427 10 1 -0.000196407 -0.003221918 -0.003977035 11 1 0.000173901 -0.000964345 -0.001132723 12 6 -0.021553818 0.001164516 -0.022362076 13 6 -0.028311776 -0.001701749 -0.057643672 14 1 -0.000616059 -0.000359334 0.000122319 15 1 0.005301728 0.002906990 -0.004632853 16 1 0.018320288 0.002008952 -0.041350606 ------------------------------------------------------------------- Cartesian Forces: Max 0.072036007 RMS 0.018553500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059590471 RMS 0.016665022 Search for a saddle point. Step number 5 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11980 0.00610 0.00645 0.01370 0.01863 Eigenvalues --- 0.02144 0.02301 0.02651 0.02941 0.03379 Eigenvalues --- 0.04099 0.04870 0.05332 0.06024 0.07227 Eigenvalues --- 0.08549 0.08651 0.09271 0.10699 0.10981 Eigenvalues --- 0.11458 0.11905 0.12354 0.14610 0.16204 Eigenvalues --- 0.18409 0.19324 0.22172 0.25276 0.25887 Eigenvalues --- 0.26736 0.27087 0.27654 0.27863 0.28341 Eigenvalues --- 0.28581 0.33004 0.38557 0.73738 0.78666 Eigenvalues --- 0.81125 1.87670 Eigenvectors required to have negative eigenvalues: A16 R13 D18 D1 D5 1 0.30785 0.30287 0.28051 0.27276 0.25648 A14 R8 A17 R1 A15 1 0.25537 0.22863 -0.21503 -0.20452 -0.16739 RFO step: Lambda0=1.284457274D-02 Lambda=-4.91296600D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.06842739 RMS(Int)= 0.00282053 Iteration 2 RMS(Cart)= 0.00341141 RMS(Int)= 0.00058942 Iteration 3 RMS(Cart)= 0.00001751 RMS(Int)= 0.00058922 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56588 0.01301 0.00000 0.03309 0.03309 2.59897 R2 2.05328 -0.00853 0.00000 0.00168 0.00109 2.05437 R3 2.00065 0.02849 0.00000 0.01186 0.01189 2.01253 R4 3.33552 0.05136 0.00000 0.14853 0.14825 3.48376 R5 2.04933 -0.00230 0.00000 0.00506 0.00506 2.05440 R6 2.04028 -0.00040 0.00000 -0.00170 -0.00170 2.03858 R7 3.00211 0.03103 0.00000 0.14828 0.14896 3.15106 R8 3.43795 0.05959 0.00000 0.15386 0.15378 3.59173 R9 2.54153 0.00542 0.00000 0.02582 0.02582 2.56735 R10 2.03836 -0.00015 0.00000 -0.00040 -0.00040 2.03796 R11 2.04841 -0.00108 0.00000 0.00156 0.00156 2.04996 R12 2.06532 0.00014 0.00000 -0.00375 -0.00375 2.06158 R13 2.72326 0.00719 0.00000 -0.05684 -0.05684 2.66642 R14 2.57682 0.03089 0.00000 0.03031 0.03031 2.60713 R15 2.05793 0.00033 0.00000 -0.00203 -0.00203 2.05590 R16 2.04129 0.00337 0.00000 0.00097 0.00097 2.04226 R17 2.05154 0.03076 0.00000 -0.01799 -0.01784 2.03370 A1 2.10956 -0.00884 0.00000 -0.01449 -0.01472 2.09483 A2 1.96726 0.01961 0.00000 0.03312 0.03299 2.00024 A3 1.93772 0.02418 0.00000 -0.01437 -0.01466 1.92306 A4 2.18953 -0.01104 0.00000 -0.02383 -0.02378 2.16575 A5 1.88003 -0.02637 0.00000 0.00797 0.00830 1.88833 A6 2.15048 -0.00002 0.00000 -0.04260 -0.04484 2.10565 A7 2.16426 -0.00035 0.00000 -0.00103 -0.00327 2.16099 A8 1.96664 0.00067 0.00000 0.05052 0.04828 2.01491 A9 1.26439 0.02527 0.00000 -0.01889 -0.01881 1.24557 A10 2.14575 -0.00110 0.00000 -0.00428 -0.00529 2.14046 A11 2.14496 0.00323 0.00000 0.00607 0.00505 2.15001 A12 1.99137 -0.00221 0.00000 -0.00548 -0.00651 1.98486 A13 2.11298 -0.00578 0.00000 0.00648 0.00579 2.11877 A14 2.15236 0.00990 0.00000 -0.04167 -0.04239 2.10996 A15 2.01758 -0.00409 0.00000 0.03370 0.03295 2.05053 A16 2.14365 0.02202 0.00000 -0.02839 -0.02874 2.11491 A17 2.03708 -0.01114 0.00000 0.03800 0.03760 2.07468 A18 2.10053 -0.01059 0.00000 -0.01237 -0.01267 2.08786 A19 1.65744 0.03297 0.00000 0.01864 0.01826 1.67570 A20 1.45837 0.00056 0.00000 0.00498 0.00528 1.46365 A21 1.79684 -0.02884 0.00000 0.01795 0.01790 1.81474 A22 2.09593 -0.01347 0.00000 -0.01728 -0.01755 2.07838 A23 2.04209 0.02267 0.00000 0.00892 0.00857 2.05066 A24 2.12291 -0.01098 0.00000 -0.00164 -0.00213 2.12079 A25 1.29994 0.02780 0.00000 -0.01052 -0.01099 1.28895 A26 1.78833 0.01765 0.00000 -0.03734 -0.03647 1.75186 D1 -3.04250 -0.00669 0.00000 -0.09651 -0.09632 -3.13882 D2 0.02975 -0.00091 0.00000 0.03723 0.03735 0.06710 D3 0.28499 -0.00418 0.00000 -0.06580 -0.06572 0.21927 D4 -2.92594 0.00160 0.00000 0.06794 0.06794 -2.85800 D5 -1.82603 -0.00125 0.00000 -0.08891 -0.08907 -1.91510 D6 1.24622 0.00453 0.00000 0.04483 0.04460 1.29082 D7 -1.97848 -0.02146 0.00000 -0.00688 -0.00735 -1.98583 D8 1.35911 -0.01933 0.00000 0.02389 0.02315 1.38226 D9 0.16515 0.00328 0.00000 0.00210 0.00212 0.16728 D10 1.88555 0.01585 0.00000 0.01967 0.01922 1.90477 D11 -0.27611 -0.00632 0.00000 -0.01787 -0.01821 -0.29431 D12 1.81583 0.02162 0.00000 0.00103 0.00088 1.81671 D13 -2.37688 0.00542 0.00000 -0.01769 -0.01786 -2.39474 D14 -0.26433 -0.00592 0.00000 -0.01826 -0.01865 -0.28298 D15 0.04739 -0.00239 0.00000 -0.00407 -0.00437 0.04302 D16 -3.12004 -0.00134 0.00000 -0.07614 -0.07596 3.08719 D17 3.13554 -0.00413 0.00000 -0.09361 -0.09379 3.04174 D18 -0.03189 -0.00308 0.00000 -0.16568 -0.16538 -0.19728 D19 -0.13652 -0.00091 0.00000 0.02995 0.02977 -0.10675 D20 3.07163 -0.00553 0.00000 0.07790 0.07852 -3.13304 D21 2.98054 0.00005 0.00000 -0.03880 -0.03942 2.94111 D22 -0.09451 -0.00457 0.00000 0.00915 0.00933 -0.08518 D23 -1.65775 0.00137 0.00000 0.05519 0.05472 -1.60302 D24 3.13455 -0.01766 0.00000 0.03944 0.03934 -3.10929 D25 0.21435 -0.00765 0.00000 0.08850 0.08823 0.30258 D26 1.41495 0.00620 0.00000 0.00737 0.00745 1.42241 D27 -0.07593 -0.01283 0.00000 -0.00839 -0.00793 -0.08386 D28 -2.99614 -0.00282 0.00000 0.04068 0.04096 -2.95517 D29 0.15569 0.00330 0.00000 0.00405 0.00412 0.15981 D30 -0.28039 0.01153 0.00000 0.02116 0.02064 -0.25975 D31 -1.63370 -0.02683 0.00000 -0.03126 -0.03119 -1.66489 D32 -2.06978 -0.01859 0.00000 -0.01415 -0.01467 -2.08444 D33 1.73295 -0.01641 0.00000 0.02071 0.02099 1.75394 D34 1.29687 -0.00817 0.00000 0.03782 0.03752 1.33439 Item Value Threshold Converged? Maximum Force 0.059590 0.000450 NO RMS Force 0.016665 0.000300 NO Maximum Displacement 0.297932 0.001800 NO RMS Displacement 0.069063 0.001200 NO Predicted change in Energy=-1.882744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211068 -0.639462 0.064123 2 6 0 -0.651020 -1.853259 0.538078 3 1 0 0.830117 -0.511978 -0.221399 4 1 0 -0.894506 0.165260 0.203880 5 1 0 -1.690566 -1.992664 0.824058 6 1 0 -0.005896 -2.701039 0.707871 7 6 0 -0.918280 -2.980744 -1.542310 8 6 0 -2.028977 -2.211714 -1.686138 9 1 0 -0.964771 -4.048502 -1.398214 10 1 0 0.088182 -2.603564 -1.689101 11 1 0 -3.029787 -2.641166 -1.622111 12 6 0 -1.928528 -0.809528 -1.807494 13 6 0 -0.717826 -0.164779 -1.659548 14 1 0 -2.839864 -0.224787 -1.913079 15 1 0 -0.684741 0.913168 -1.729450 16 1 0 0.174987 -0.760985 -1.734429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375316 0.000000 3 H 1.087125 2.137664 0.000000 4 H 1.064987 2.060436 1.901010 0.000000 5 H 2.144194 1.087140 3.104714 2.382219 0.000000 6 H 2.169471 1.078770 2.520802 3.042911 1.831232 7 C 2.926154 2.381315 3.300985 3.598206 2.678138 8 C 2.973245 2.640908 3.634416 3.241790 2.542359 9 H 3.785241 2.943936 4.136849 4.508596 3.113157 10 H 2.649725 2.463677 2.660705 3.495060 3.138967 11 H 3.846476 3.308436 4.625397 3.971108 2.863182 12 C 2.545887 2.867597 3.195991 2.462730 2.895083 13 C 1.858271 2.772181 2.141249 1.900660 3.233525 14 H 3.315397 3.667579 4.051299 2.901392 3.455170 15 H 2.419077 3.577141 2.569057 2.083539 3.996992 16 H 1.843528 2.653232 1.667471 2.399748 3.397525 6 7 8 9 10 6 H 0.000000 7 C 2.444175 0.000000 8 C 3.172314 1.358581 0.000000 9 H 2.677815 1.078440 2.142247 0.000000 10 H 2.400797 1.084794 2.153118 1.811400 0.000000 11 H 3.817895 2.140128 1.090939 2.508988 3.118915 12 C 3.688006 2.409378 1.411008 3.404011 2.701796 13 C 3.541769 2.825524 2.431002 3.900331 2.568695 14 H 4.586129 3.380127 2.157990 4.289739 3.779180 15 H 4.411786 3.905395 3.402019 4.980592 3.600894 16 H 3.124317 2.481829 2.639016 3.495691 1.845180 11 12 13 14 15 11 H 0.000000 12 C 2.145235 0.000000 13 C 3.388076 1.379634 0.000000 14 H 2.441233 1.087936 2.137973 0.000000 15 H 4.259583 2.126212 1.080717 2.444016 0.000000 16 H 3.717294 2.105344 1.076190 3.067370 1.882006 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 1.485427 0.461950 -0.041614 2 6 0 0.608107 1.415865 -0.501884 3 1 0 1.929526 0.562430 0.945564 4 1 0 1.829471 -0.219330 -0.784372 5 1 0 0.156160 1.324109 -1.486362 6 1 0 0.363250 2.316922 0.038382 7 6 0 -1.354169 0.681494 0.629856 8 6 0 -1.372975 -0.317639 -0.290536 9 1 0 -2.097984 1.461920 0.656437 10 1 0 -0.674447 0.697433 1.475138 11 1 0 -2.128643 -0.352079 -1.076621 12 6 0 -0.345088 -1.283366 -0.332529 13 6 0 0.770396 -1.174546 0.471984 14 1 0 -0.388820 -2.064532 -1.088486 15 1 0 1.551211 -1.917286 0.390640 16 1 0 0.710085 -0.512141 1.318014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5571407 3.9454468 2.6282139 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 146.0519868616 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998344 -0.004761 -0.013572 0.055702 Ang= -6.60 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) = 0.151048017958 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0072 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 0.003067927 -0.024271764 0.051591995 2 6 0.007580023 -0.001290365 -0.000784052 3 1 0.006341754 0.005557156 0.017424817 4 1 0.001686982 0.024442324 0.024433467 5 1 0.004854786 -0.000704819 0.003361015 6 1 -0.000604751 0.001649583 0.002311890 7 6 -0.003352242 -0.006359331 0.001446379 8 6 -0.003098344 -0.014362539 -0.006339739 9 1 0.000069828 0.000210566 0.001538898 10 1 -0.000589793 -0.002965702 -0.002991987 11 1 0.000187596 -0.001577929 -0.001495230 12 6 -0.008595291 0.019729313 -0.014950690 13 6 -0.030357747 -0.002979578 -0.038842744 14 1 -0.001220494 -0.000627697 -0.000324870 15 1 0.005807731 0.001663007 -0.002623898 16 1 0.018222035 0.001887774 -0.033755251 ------------------------------------------------------------------- Cartesian Forces: Max 0.051591995 RMS 0.014373859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041610321 RMS 0.012449470 Search for a saddle point. Step number 6 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08557 0.00065 0.00640 0.00948 0.01630 Eigenvalues --- 0.02057 0.02250 0.02413 0.02655 0.03167 Eigenvalues --- 0.03982 0.04541 0.05334 0.06138 0.07235 Eigenvalues --- 0.08642 0.09024 0.09312 0.10674 0.11174 Eigenvalues --- 0.11697 0.11954 0.12375 0.15277 0.16159 Eigenvalues --- 0.18448 0.19457 0.22096 0.25310 0.26070 Eigenvalues --- 0.26726 0.27037 0.27654 0.27863 0.28339 Eigenvalues --- 0.28583 0.33350 0.38132 0.73725 0.78675 Eigenvalues --- 0.81139 1.87095 Eigenvectors required to have negative eigenvalues: R8 A16 R4 R7 R13 1 -0.41452 -0.32167 -0.31110 -0.28122 -0.27764 A14 A17 R1 D1 D5 1 -0.23709 0.20455 0.19454 -0.18047 -0.17128 RFO step: Lambda0=3.438690042D-02 Lambda=-2.65969847D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.11463137 RMS(Int)= 0.01125524 Iteration 2 RMS(Cart)= 0.01316739 RMS(Int)= 0.00225130 Iteration 3 RMS(Cart)= 0.00029346 RMS(Int)= 0.00223467 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00223467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59897 -0.00179 0.00000 0.08397 0.08397 2.68294 R2 2.05437 -0.00653 0.00000 0.01967 0.01958 2.07395 R3 2.01253 0.01838 0.00000 0.05332 0.05308 2.06562 R4 3.48376 0.03535 0.00000 -0.03675 -0.03693 3.44684 R5 2.05440 -0.00367 0.00000 0.00772 0.00772 2.06212 R6 2.03858 -0.00129 0.00000 0.00452 0.00452 2.04310 R7 3.15106 0.02335 0.00000 0.02469 0.02472 3.17578 R8 3.59173 0.04161 0.00000 -0.03339 -0.03322 3.55851 R9 2.56735 0.00199 0.00000 0.05928 0.05928 2.62662 R10 2.03796 -0.00001 0.00000 -0.00301 -0.00301 2.03495 R11 2.04996 -0.00117 0.00000 0.00450 0.00450 2.05447 R12 2.06158 0.00036 0.00000 -0.00513 -0.00513 2.05645 R13 2.66642 0.02471 0.00000 -0.09451 -0.09451 2.57190 R14 2.60713 0.01983 0.00000 0.08731 0.08731 2.69444 R15 2.05590 0.00072 0.00000 -0.01087 -0.01087 2.04503 R16 2.04226 0.00201 0.00000 0.00585 0.00585 2.04811 R17 2.03370 0.02309 0.00000 0.04133 0.04160 2.07531 A1 2.09483 -0.00652 0.00000 -0.06744 -0.06890 2.02593 A2 2.00024 0.01583 0.00000 0.01089 0.00877 2.00901 A3 1.92306 0.01187 0.00000 -0.00994 -0.01061 1.91245 A4 2.16575 -0.00940 0.00000 0.03311 0.03031 2.19607 A5 1.88833 -0.01605 0.00000 0.07143 0.07102 1.95935 A6 2.10565 0.00307 0.00000 -0.01152 -0.01954 2.08610 A7 2.16099 -0.00131 0.00000 -0.02967 -0.03768 2.12331 A8 2.01491 -0.00194 0.00000 0.02885 0.02048 2.03539 A9 1.24557 0.01621 0.00000 -0.06643 -0.06605 1.17953 A10 2.14046 -0.00113 0.00000 -0.01793 -0.02230 2.11816 A11 2.15001 0.00235 0.00000 0.00084 -0.00352 2.14649 A12 1.98486 -0.00139 0.00000 -0.00328 -0.00784 1.97702 A13 2.11877 -0.01034 0.00000 -0.00280 -0.00446 2.11431 A14 2.10996 0.01838 0.00000 -0.06050 -0.06237 2.04759 A15 2.05053 -0.00794 0.00000 0.05419 0.05208 2.10261 A16 2.11491 0.02829 0.00000 -0.06261 -0.06320 2.05172 A17 2.07468 -0.01488 0.00000 0.05694 0.05620 2.13088 A18 2.08786 -0.01300 0.00000 -0.00040 -0.00085 2.08701 A19 1.67570 0.02130 0.00000 0.01554 0.01642 1.69212 A20 1.46365 0.00129 0.00000 0.03302 0.03197 1.49562 A21 1.81474 -0.01996 0.00000 0.07143 0.07079 1.88553 A22 2.07838 -0.01067 0.00000 -0.06127 -0.06300 2.01538 A23 2.05066 0.01962 0.00000 -0.01042 -0.01314 2.03753 A24 2.12079 -0.01044 0.00000 0.03697 0.03223 2.15301 A25 1.28895 0.01791 0.00000 -0.06526 -0.06507 1.22388 A26 1.75186 0.01061 0.00000 -0.06206 -0.06151 1.69035 D1 -3.13882 -0.00351 0.00000 -0.22883 -0.22673 2.91764 D2 0.06710 0.00024 0.00000 0.01227 0.01299 0.08009 D3 0.21927 -0.00197 0.00000 -0.12195 -0.12242 0.09685 D4 -2.85800 0.00178 0.00000 0.11915 0.11729 -2.74071 D5 -1.91510 -0.00149 0.00000 -0.21621 -0.21577 -2.13087 D6 1.29082 0.00226 0.00000 0.02489 0.02395 1.31477 D7 -1.98583 -0.01113 0.00000 -0.06458 -0.06689 -2.05272 D8 1.38226 -0.01012 0.00000 0.06156 0.06345 1.44571 D9 0.16728 0.00304 0.00000 -0.01532 -0.01611 0.15116 D10 1.90477 0.01120 0.00000 0.09408 0.09378 1.99855 D11 -0.29431 -0.00562 0.00000 0.03753 0.03769 -0.25663 D12 1.81671 0.01802 0.00000 0.05045 0.05084 1.86755 D13 -2.39474 0.00597 0.00000 -0.01027 -0.01079 -2.40553 D14 -0.28298 -0.00498 0.00000 0.03701 0.03709 -0.24589 D15 0.04302 -0.00179 0.00000 0.02293 0.02137 0.06440 D16 3.08719 -0.00102 0.00000 -0.08712 -0.08670 3.00049 D17 3.04174 -0.00345 0.00000 -0.16161 -0.16203 2.87971 D18 -0.19728 -0.00268 0.00000 -0.27166 -0.27010 -0.46738 D19 -0.10675 0.00025 0.00000 0.02915 0.02932 -0.07742 D20 -3.13304 -0.00294 0.00000 0.08976 0.09124 -3.04180 D21 2.94111 0.00079 0.00000 -0.07952 -0.08099 2.86012 D22 -0.08518 -0.00240 0.00000 -0.01890 -0.01908 -0.10425 D23 -1.60302 0.00154 0.00000 0.07888 0.07760 -1.52543 D24 -3.10929 -0.01093 0.00000 0.03672 0.03880 -3.07049 D25 0.30258 -0.00345 0.00000 0.16816 0.16594 0.46852 D26 1.42241 0.00466 0.00000 0.02149 0.02117 1.44357 D27 -0.08386 -0.00781 0.00000 -0.02066 -0.01763 -0.10149 D28 -2.95517 -0.00033 0.00000 0.11078 0.10951 -2.84567 D29 0.15981 0.00264 0.00000 -0.01511 -0.01591 0.14389 D30 -0.25975 0.00752 0.00000 -0.02873 -0.02963 -0.28937 D31 -1.66489 -0.01846 0.00000 -0.07260 -0.07358 -1.73847 D32 -2.08444 -0.01358 0.00000 -0.08622 -0.08729 -2.17173 D33 1.75394 -0.01091 0.00000 0.07855 0.08079 1.83473 D34 1.33439 -0.00603 0.00000 0.06493 0.06708 1.40147 Item Value Threshold Converged? Maximum Force 0.041610 0.000450 NO RMS Force 0.012449 0.000300 NO Maximum Displacement 0.503586 0.001800 NO RMS Displacement 0.117842 0.001200 NO Predicted change in Energy= 1.888782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249056 -0.709979 -0.003422 2 6 0 -0.645254 -1.989462 0.467368 3 1 0 0.817011 -0.589931 -0.234868 4 1 0 -0.953717 0.099378 0.204453 5 1 0 -1.634003 -2.116706 0.911168 6 1 0 0.075788 -2.772125 0.658271 7 6 0 -0.902105 -2.826050 -1.406870 8 6 0 -2.068686 -2.138692 -1.720857 9 1 0 -0.921738 -3.866970 -1.131728 10 1 0 0.086476 -2.476046 -1.693507 11 1 0 -3.042786 -2.617093 -1.640257 12 6 0 -1.973275 -0.791875 -1.891985 13 6 0 -0.708592 -0.183067 -1.641119 14 1 0 -2.844378 -0.169020 -2.048017 15 1 0 -0.687529 0.897617 -1.720651 16 1 0 0.179298 -0.815721 -1.773242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419751 0.000000 3 H 1.097486 2.142438 0.000000 4 H 1.093077 2.127799 1.950289 0.000000 5 H 2.175646 1.091226 3.106752 2.423482 0.000000 6 H 2.189934 1.081161 2.471655 3.084050 1.848490 7 C 2.621812 2.068483 3.054370 3.340233 2.532221 8 C 2.881295 2.614719 3.596397 3.155778 2.667768 9 H 3.419382 2.481651 3.816620 4.185490 2.782835 10 H 2.467379 2.332718 2.493740 3.364084 3.142213 11 H 3.757824 3.253331 4.580670 3.891835 2.957165 12 C 2.558575 2.960473 3.251540 2.495773 3.118966 13 C 1.780690 2.777191 2.114366 1.883082 3.333094 14 H 3.347940 3.804907 4.107365 2.953009 3.743697 15 H 2.392801 3.622766 2.585341 2.100968 4.111986 16 H 1.823987 2.660429 1.680551 2.456095 3.490942 6 7 8 9 10 6 H 0.000000 7 C 2.285605 0.000000 8 C 3.265005 1.389950 0.000000 9 H 2.323325 1.076848 2.156272 0.000000 10 H 2.370366 1.087178 2.181577 1.807418 0.000000 11 H 3.877212 2.163480 1.088225 2.513889 3.132891 12 C 3.824115 2.349598 1.360993 3.337653 2.668032 13 C 3.550446 2.660391 2.383419 3.725057 2.427474 14 H 4.756840 3.353104 2.142041 4.267431 3.746725 15 H 4.439474 3.743020 3.335681 4.806555 3.461419 16 H 3.122577 2.311944 2.608913 3.306651 1.664828 11 12 13 14 15 11 H 0.000000 12 C 2.130409 0.000000 13 C 3.372380 1.425835 0.000000 14 H 2.489718 1.082181 2.174246 0.000000 15 H 4.231653 2.129995 1.083811 2.428349 0.000000 16 H 3.693839 2.155977 1.098205 3.104245 1.920854 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 1.044217 -1.021756 -0.124782 2 6 0 1.514756 0.270881 -0.476033 3 1 0 1.430625 -1.436983 0.814768 4 1 0 0.608267 -1.595786 -0.946520 5 1 0 1.340930 0.650878 -1.484080 6 1 0 2.267409 0.779453 0.110292 7 6 0 0.104285 1.307877 0.625708 8 6 0 -0.971695 1.035074 -0.210837 9 1 0 0.572173 2.277676 0.638821 10 1 0 0.345759 0.702602 1.495930 11 1 0 -1.335048 1.776041 -0.920187 12 6 0 -1.392076 -0.257154 -0.286539 13 6 0 -0.637106 -1.238835 0.420092 14 1 0 -2.161327 -0.571816 -0.979616 15 1 0 -0.960072 -2.264068 0.281396 16 1 0 -0.083009 -0.894519 1.303539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6943833 4.2379485 2.7396057 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 147.3510776803 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.855664 -0.017188 -0.031661 0.516276 Ang= -62.33 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) = 0.144978081464 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0069 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 -0.010861326 0.025543373 0.005299156 2 6 -0.009161479 -0.029529635 -0.047508190 3 1 0.002800829 0.008099922 0.022392087 4 1 0.012175052 0.011763451 0.035387040 5 1 0.006832296 -0.000461345 0.000140358 6 1 0.001201504 0.004647560 0.011080791 7 6 0.017256584 -0.015511474 0.055069335 8 6 -0.024071220 -0.000851279 -0.008006705 9 1 -0.001027701 -0.004380198 -0.004543773 10 1 -0.000099592 -0.005795606 -0.010739065 11 1 0.000368535 -0.003253595 -0.005346367 12 6 -0.010815272 0.012548026 -0.008952228 13 6 -0.004146019 -0.013285748 0.004645945 14 1 -0.001279568 0.001179849 -0.002730152 15 1 0.009154044 -0.000641481 -0.001328518 16 1 0.011673334 0.009928180 -0.044859715 ------------------------------------------------------------------- Cartesian Forces: Max 0.055069335 RMS 0.016879391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048875434 RMS 0.015527094 Search for a saddle point. Step number 7 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13466 -0.05837 0.00662 0.00795 0.01656 Eigenvalues --- 0.02056 0.02282 0.02419 0.02648 0.03305 Eigenvalues --- 0.03928 0.04482 0.05504 0.06133 0.07229 Eigenvalues --- 0.08636 0.09011 0.09322 0.10562 0.11062 Eigenvalues --- 0.11657 0.11926 0.12320 0.15898 0.17228 Eigenvalues --- 0.18767 0.19424 0.22144 0.25303 0.26039 Eigenvalues --- 0.26720 0.27193 0.27662 0.27865 0.28397 Eigenvalues --- 0.28778 0.33353 0.37991 0.73608 0.78670 Eigenvalues --- 0.81191 1.86285 Eigenvectors required to have negative eigenvalues: D18 D5 D1 D25 D17 1 -0.37090 -0.31033 -0.28591 0.23469 -0.22927 D4 D28 A3 D20 D10 1 0.20122 0.18829 -0.17282 0.17087 0.16871 RFO step: Lambda0=2.996505771D-02 Lambda=-1.05727942D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.14069217 RMS(Int)= 0.00462721 Iteration 2 RMS(Cart)= 0.00725759 RMS(Int)= 0.00028928 Iteration 3 RMS(Cart)= 0.00001936 RMS(Int)= 0.00028914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68294 0.01112 0.00000 -0.06563 -0.06563 2.61732 R2 2.07395 0.00047 0.00000 -0.01025 -0.01062 2.06333 R3 2.06562 0.00479 0.00000 -0.01269 -0.01298 2.05264 R4 3.44684 -0.00621 0.00000 0.10050 0.10014 3.54698 R5 2.06212 -0.00608 0.00000 -0.01694 -0.01694 2.04517 R6 2.04310 -0.00061 0.00000 -0.00754 -0.00754 2.03556 R7 3.17578 0.01481 0.00000 0.08556 0.08597 3.26175 R8 3.55851 0.01979 0.00000 0.13383 0.13397 3.69248 R9 2.62662 0.03523 0.00000 -0.04279 -0.04279 2.58383 R10 2.03495 0.00309 0.00000 0.00211 0.00211 2.03706 R11 2.05447 0.00087 0.00000 -0.00658 -0.00658 2.04789 R12 2.05645 0.00070 0.00000 0.00325 0.00325 2.05970 R13 2.57190 0.03334 0.00000 0.09775 0.09775 2.66965 R14 2.69444 0.02171 0.00000 -0.04854 -0.04854 2.64590 R15 2.04503 0.00210 0.00000 0.00864 0.00864 2.05367 R16 2.04811 -0.00036 0.00000 -0.00201 -0.00201 2.04609 R17 2.07531 -0.00439 0.00000 -0.00136 -0.00099 2.07431 A1 2.02593 -0.00206 0.00000 0.01758 0.01738 2.04331 A2 2.00901 0.02530 0.00000 0.02028 0.01995 2.02896 A3 1.91245 -0.04888 0.00000 -0.02070 -0.02043 1.89202 A4 2.19607 -0.01991 0.00000 -0.02534 -0.02557 2.17050 A5 1.95935 0.01800 0.00000 -0.02156 -0.02169 1.93765 A6 2.08610 0.00220 0.00000 0.00365 0.00303 2.08914 A7 2.12331 -0.00275 0.00000 0.01579 0.01517 2.13848 A8 2.03539 -0.00154 0.00000 -0.00285 -0.00348 2.03191 A9 1.17953 -0.01855 0.00000 0.02270 0.02232 1.20185 A10 2.11816 -0.00333 0.00000 0.00752 0.00727 2.12543 A11 2.14649 -0.00045 0.00000 0.00280 0.00255 2.14904 A12 1.97702 -0.00016 0.00000 0.00078 0.00052 1.97753 A13 2.11431 -0.01960 0.00000 -0.02790 -0.02794 2.08637 A14 2.04759 0.03017 0.00000 0.08142 0.08135 2.12894 A15 2.10261 -0.01251 0.00000 -0.04976 -0.04985 2.05277 A16 2.05172 0.02655 0.00000 0.10567 0.10570 2.15742 A17 2.13088 -0.01827 0.00000 -0.06498 -0.06497 2.06591 A18 2.08701 -0.00934 0.00000 -0.04019 -0.04014 2.04686 A19 1.69212 -0.01528 0.00000 0.01399 0.01429 1.70641 A20 1.49562 0.01096 0.00000 0.00792 0.00740 1.50301 A21 1.88553 0.00560 0.00000 -0.04524 -0.04513 1.84040 A22 2.01538 0.00236 0.00000 -0.00209 -0.00212 2.01326 A23 2.03753 0.01524 0.00000 0.03333 0.03353 2.07105 A24 2.15301 -0.01900 0.00000 -0.02183 -0.02234 2.13067 A25 1.22388 -0.00697 0.00000 0.03595 0.03593 1.25981 A26 1.69035 -0.01297 0.00000 0.02138 0.02195 1.71230 D1 2.91764 0.00344 0.00000 0.06563 0.06611 2.98375 D2 0.08009 0.01172 0.00000 0.00209 0.00248 0.08257 D3 0.09685 -0.00245 0.00000 0.03364 0.03332 0.13017 D4 -2.74071 0.00584 0.00000 -0.02990 -0.03030 -2.77101 D5 -2.13087 -0.00528 0.00000 0.06466 0.06463 -2.06624 D6 1.31477 0.00300 0.00000 0.00112 0.00101 1.31577 D7 -2.05272 0.03555 0.00000 0.04546 0.04512 -2.00760 D8 1.44571 0.02396 0.00000 -0.00047 -0.00032 1.44539 D9 0.15116 0.00480 0.00000 0.01485 0.01445 0.16561 D10 1.99855 -0.00076 0.00000 -0.04153 -0.04137 1.95718 D11 -0.25663 -0.00894 0.00000 -0.03467 -0.03499 -0.29161 D12 1.86755 0.00521 0.00000 -0.00262 -0.00289 1.86466 D13 -2.40553 0.00907 0.00000 -0.00430 -0.00449 -2.41002 D14 -0.24589 -0.00660 0.00000 -0.03047 -0.03061 -0.27651 D15 0.06440 0.01058 0.00000 -0.01536 -0.01550 0.04890 D16 3.00049 -0.00128 0.00000 -0.00040 -0.00033 3.00016 D17 2.87971 -0.00454 0.00000 0.02726 0.02718 2.90689 D18 -0.46738 -0.01640 0.00000 0.04222 0.04235 -0.42503 D19 -0.07742 0.01873 0.00000 -0.00589 -0.00588 -0.08330 D20 -3.04180 0.02629 0.00000 -0.00582 -0.00563 -3.04742 D21 2.86012 0.00602 0.00000 0.01153 0.01134 2.87146 D22 -0.10425 0.01359 0.00000 0.01161 0.01159 -0.09266 D23 -1.52543 0.02508 0.00000 0.02017 0.01983 -1.50560 D24 -3.07049 0.01986 0.00000 0.00496 0.00509 -3.06540 D25 0.46852 0.02788 0.00000 -0.01254 -0.01251 0.45601 D26 1.44357 0.01664 0.00000 0.01696 0.01674 1.46031 D27 -0.10149 0.01142 0.00000 0.00175 0.00200 -0.09949 D28 -2.84567 0.01944 0.00000 -0.01574 -0.01559 -2.86126 D29 0.14389 0.00366 0.00000 0.01195 0.01151 0.15540 D30 -0.28937 -0.00358 0.00000 0.03106 0.03021 -0.25916 D31 -1.73847 0.01119 0.00000 0.00666 0.00693 -1.73154 D32 -2.17173 0.00395 0.00000 0.02577 0.02564 -2.14610 D33 1.83473 0.01372 0.00000 -0.01870 -0.01815 1.81658 D34 1.40147 0.00647 0.00000 0.00041 0.00056 1.40203 Item Value Threshold Converged? Maximum Force 0.048875 0.000450 NO RMS Force 0.015527 0.000300 NO Maximum Displacement 0.532093 0.001800 NO RMS Displacement 0.141023 0.001200 NO Predicted change in Energy=-1.662901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222138 -0.625072 0.084383 2 6 0 -0.534345 -1.912146 0.489672 3 1 0 0.826253 -0.413960 -0.135793 4 1 0 -0.972800 0.135414 0.279370 5 1 0 -1.527676 -2.131952 0.858815 6 1 0 0.217845 -2.663923 0.660944 7 6 0 -1.015995 -3.014875 -1.452460 8 6 0 -2.065937 -2.197138 -1.766229 9 1 0 -1.158127 -4.058454 -1.222779 10 1 0 0.016729 -2.757617 -1.656669 11 1 0 -3.081215 -2.592869 -1.741974 12 6 0 -1.910927 -0.799649 -1.903239 13 6 0 -0.713649 -0.123145 -1.640008 14 1 0 -2.799244 -0.195069 -2.065745 15 1 0 -0.764028 0.955649 -1.717476 16 1 0 0.232710 -0.670937 -1.736073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385024 0.000000 3 H 1.091865 2.118253 0.000000 4 H 1.086210 2.104512 1.926334 0.000000 5 H 2.138892 1.082260 3.079241 2.405118 0.000000 6 H 2.164006 1.077169 2.463186 3.065864 1.835480 7 C 2.950127 2.284704 3.448513 3.595194 2.526531 8 C 3.048893 2.741547 3.768661 3.289410 2.680453 9 H 3.791155 2.815711 4.289713 4.458624 2.860246 10 H 2.763343 2.371768 2.908800 3.618984 3.017333 11 H 3.922005 3.454008 4.753500 3.996845 3.064316 12 C 2.614025 2.976348 3.280971 2.553078 3.090446 13 C 1.861999 2.787151 2.172219 1.953976 3.307879 14 H 3.383700 3.822077 4.113010 2.990766 3.731146 15 H 2.457443 3.626087 2.628031 2.168817 4.093131 16 H 1.876979 2.661374 1.726043 2.483036 3.459330 6 7 8 9 10 6 H 0.000000 7 C 2.472247 0.000000 8 C 3.365222 1.367305 0.000000 9 H 2.717799 1.077967 2.141017 0.000000 10 H 2.328209 1.083698 2.159546 1.805747 0.000000 11 H 4.082017 2.127684 1.089945 2.473008 3.103494 12 C 3.818668 2.431323 1.412719 3.413143 2.758676 13 C 3.552129 2.913535 2.479125 3.982248 2.733894 14 H 4.757405 3.392256 2.153074 4.281308 3.829321 15 H 4.440976 3.987328 3.411365 5.053837 3.794948 16 H 3.117356 2.670907 2.759343 3.697725 2.099330 11 12 13 14 15 11 H 0.000000 12 C 2.147375 0.000000 13 C 3.422762 1.400151 0.000000 14 H 2.435935 1.086753 2.129819 0.000000 15 H 4.238152 2.104983 1.082745 2.363799 0.000000 16 H 3.830921 2.153994 1.097680 3.086726 1.907778 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 1.543785 0.312616 -0.118589 2 6 0 0.735854 1.399313 -0.409501 3 1 0 2.119515 0.355394 0.808166 4 1 0 1.758925 -0.360575 -0.943441 5 1 0 0.261993 1.470627 -1.379890 6 1 0 0.720839 2.288880 0.197738 7 6 0 -1.278592 0.873657 0.531545 8 6 0 -1.451489 -0.244353 -0.236364 9 1 0 -1.927567 1.729721 0.442116 10 1 0 -0.671907 0.887514 1.429400 11 1 0 -2.236376 -0.260867 -0.992445 12 6 0 -0.510885 -1.298370 -0.245795 13 6 0 0.708756 -1.254923 0.440506 14 1 0 -0.660939 -2.118113 -0.943317 15 1 0 1.360384 -2.104994 0.282092 16 1 0 0.790567 -0.615226 1.328761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4826948 3.9193174 2.4741653 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 144.9053922895 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.879778 0.017113 0.017804 -0.474743 Ang= 56.77 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) = 0.139377168535 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0066 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 -0.003827644 -0.009967312 0.026156526 2 6 -0.002103064 -0.003157028 -0.004776438 3 1 0.001504962 0.007792634 0.014467328 4 1 0.006983166 0.011577912 0.021266105 5 1 0.002403653 -0.002453742 0.002091576 6 1 -0.000969040 -0.000124497 0.000880695 7 6 0.005357029 0.001548954 0.003076315 8 6 -0.000205230 0.005231395 0.001429772 9 1 0.000032501 -0.000119679 0.002284978 10 1 -0.000861001 -0.000986874 -0.001969765 11 1 -0.001226476 -0.000328127 -0.002763060 12 6 0.002092502 0.005535844 -0.003758088 13 6 -0.020746988 -0.023141417 -0.028764633 14 1 -0.002690325 -0.000920521 -0.001474830 15 1 0.009444156 0.001160806 0.001102098 16 1 0.004811798 0.008351653 -0.029248579 ------------------------------------------------------------------- Cartesian Forces: Max 0.029248579 RMS 0.009941105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026258437 RMS 0.005554844 Search for a saddle point. Step number 8 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19242 0.00224 0.00703 0.01148 0.01747 Eigenvalues --- 0.02179 0.02284 0.02402 0.02686 0.03285 Eigenvalues --- 0.03937 0.04735 0.05839 0.06308 0.07236 Eigenvalues --- 0.08641 0.09144 0.09549 0.10654 0.11116 Eigenvalues --- 0.11934 0.12044 0.13374 0.15959 0.18032 Eigenvalues --- 0.19278 0.22057 0.24754 0.25460 0.26681 Eigenvalues --- 0.26908 0.27561 0.27843 0.28168 0.28538 Eigenvalues --- 0.32267 0.36995 0.41530 0.78407 0.80401 Eigenvalues --- 0.88468 1.88877 Eigenvectors required to have negative eigenvalues: R8 R4 D5 D18 D1 1 -0.30854 -0.29697 -0.27076 -0.25659 -0.24034 R1 R13 R14 R9 D10 1 0.20172 -0.19541 0.19259 0.18361 0.17802 RFO step: Lambda0=7.787378676D-04 Lambda=-3.49696644D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.07229560 RMS(Int)= 0.00206155 Iteration 2 RMS(Cart)= 0.00264178 RMS(Int)= 0.00038146 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00038141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61732 0.00495 0.00000 0.00904 0.00904 2.62635 R2 2.06333 -0.00283 0.00000 -0.00616 -0.00635 2.05698 R3 2.05264 0.00252 0.00000 -0.01984 -0.01993 2.03271 R4 3.54698 0.01898 0.00000 0.14019 0.13926 3.68623 R5 2.04517 -0.00099 0.00000 -0.00162 -0.00162 2.04355 R6 2.03556 -0.00045 0.00000 0.00228 0.00228 2.03783 R7 3.26175 0.01577 0.00000 0.14801 0.14930 3.41105 R8 3.69248 0.02626 0.00000 0.15486 0.15462 3.84710 R9 2.58383 0.00399 0.00000 0.01437 0.01437 2.59820 R10 2.03706 0.00060 0.00000 0.00130 0.00130 2.03836 R11 2.04789 -0.00068 0.00000 0.00033 0.00033 2.04823 R12 2.05970 0.00120 0.00000 -0.00125 -0.00125 2.05844 R13 2.66965 -0.00543 0.00000 -0.01590 -0.01590 2.65375 R14 2.64590 -0.00635 0.00000 -0.00389 -0.00389 2.64202 R15 2.05367 0.00191 0.00000 -0.00048 -0.00048 2.05319 R16 2.04609 0.00064 0.00000 0.00049 0.00049 2.04658 R17 2.07431 0.00043 0.00000 -0.02681 -0.02654 2.04778 A1 2.04331 0.00230 0.00000 0.00907 0.00941 2.05272 A2 2.02896 0.00846 0.00000 0.04426 0.04430 2.07327 A3 1.89202 -0.00279 0.00000 -0.04159 -0.04210 1.84992 A4 2.17050 -0.01007 0.00000 -0.05823 -0.05845 2.11204 A5 1.93765 -0.00322 0.00000 0.01890 0.01978 1.95743 A6 2.08914 0.00376 0.00000 0.01964 0.01922 2.10835 A7 2.13848 -0.00092 0.00000 -0.01277 -0.01319 2.12529 A8 2.03191 -0.00301 0.00000 -0.01826 -0.01870 2.01321 A9 1.20185 0.00228 0.00000 -0.02000 -0.02059 1.18126 A10 2.12543 0.00061 0.00000 -0.00241 -0.00264 2.12279 A11 2.14904 -0.00049 0.00000 -0.00312 -0.00334 2.14570 A12 1.97753 -0.00013 0.00000 -0.00367 -0.00390 1.97363 A13 2.08637 0.00338 0.00000 0.01190 0.01172 2.09810 A14 2.12894 -0.00558 0.00000 -0.03927 -0.03946 2.08949 A15 2.05277 0.00195 0.00000 0.02186 0.02166 2.07443 A16 2.15742 -0.01261 0.00000 -0.05263 -0.05267 2.10474 A17 2.06591 0.00333 0.00000 0.02088 0.02084 2.08675 A18 2.04686 0.00900 0.00000 0.02930 0.02925 2.07611 A19 1.70641 0.00408 0.00000 -0.01617 -0.01609 1.69032 A20 1.50301 0.00247 0.00000 0.00524 0.00549 1.50851 A21 1.84040 -0.00609 0.00000 0.01186 0.01194 1.85233 A22 2.01326 0.00447 0.00000 0.03205 0.03210 2.04536 A23 2.07105 0.00471 0.00000 0.01827 0.01827 2.08932 A24 2.13067 -0.00927 0.00000 -0.05087 -0.05085 2.07982 A25 1.25981 0.00568 0.00000 -0.01146 -0.01181 1.24800 A26 1.71230 0.00020 0.00000 -0.05338 -0.05235 1.65995 D1 2.98375 -0.00071 0.00000 -0.05675 -0.05641 2.92733 D2 0.08257 0.00057 0.00000 0.00257 0.00283 0.08540 D3 0.13017 -0.00135 0.00000 -0.02954 -0.02963 0.10054 D4 -2.77101 -0.00006 0.00000 0.02978 0.02962 -2.74139 D5 -2.06624 -0.00111 0.00000 -0.05374 -0.05388 -2.12012 D6 1.31577 0.00018 0.00000 0.00557 0.00536 1.32114 D7 -2.00760 0.00178 0.00000 0.00302 0.00211 -2.00549 D8 1.44539 -0.00151 0.00000 0.01827 0.01656 1.46195 D9 0.16561 0.00197 0.00000 -0.00224 -0.00211 0.16350 D10 1.95718 0.00117 0.00000 0.02857 0.02834 1.98552 D11 -0.29161 -0.00533 0.00000 -0.01122 -0.01129 -0.30290 D12 1.86466 0.00009 0.00000 0.00730 0.00732 1.87198 D13 -2.41002 0.00484 0.00000 0.04045 0.04046 -2.36957 D14 -0.27651 -0.00468 0.00000 -0.00994 -0.00989 -0.28640 D15 0.04890 -0.00125 0.00000 -0.02185 -0.02194 0.02696 D16 3.00016 -0.00255 0.00000 -0.05376 -0.05373 2.94644 D17 2.90689 -0.00127 0.00000 -0.06343 -0.06346 2.84343 D18 -0.42503 -0.00257 0.00000 -0.09534 -0.09525 -0.52028 D19 -0.08330 0.00163 0.00000 0.01021 0.01029 -0.07301 D20 -3.04742 0.00255 0.00000 0.02349 0.02350 -3.02393 D21 2.87146 0.00053 0.00000 -0.02198 -0.02199 2.84947 D22 -0.09266 0.00145 0.00000 -0.00871 -0.00878 -0.10144 D23 -1.50560 0.00584 0.00000 0.02650 0.02644 -1.47916 D24 -3.06540 0.00058 0.00000 0.02408 0.02423 -3.04117 D25 0.45601 0.00293 0.00000 0.03706 0.03702 0.49303 D26 1.46031 0.00443 0.00000 0.01268 0.01259 1.47290 D27 -0.09949 -0.00084 0.00000 0.01027 0.01038 -0.08911 D28 -2.86126 0.00152 0.00000 0.02324 0.02317 -2.83809 D29 0.15540 0.00179 0.00000 -0.00285 -0.00285 0.15255 D30 -0.25916 0.00224 0.00000 -0.00755 -0.00697 -0.26612 D31 -1.73154 -0.00139 0.00000 0.00061 0.00026 -1.73127 D32 -2.14610 -0.00094 0.00000 -0.00409 -0.00385 -2.14995 D33 1.81658 -0.00226 0.00000 -0.00566 -0.00593 1.81066 D34 1.40203 -0.00181 0.00000 -0.01036 -0.01004 1.39198 Item Value Threshold Converged? Maximum Force 0.026258 0.000450 NO RMS Force 0.005555 0.000300 NO Maximum Displacement 0.273067 0.001800 NO RMS Displacement 0.072743 0.001200 NO Predicted change in Energy=-1.296494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263428 -0.662068 0.098970 2 6 0 -0.557619 -1.973194 0.453876 3 1 0 0.777352 -0.415513 -0.103098 4 1 0 -0.983137 0.107306 0.316079 5 1 0 -1.527589 -2.234040 0.854555 6 1 0 0.217078 -2.707996 0.604886 7 6 0 -0.986375 -2.924054 -1.400746 8 6 0 -2.077615 -2.165732 -1.753619 9 1 0 -1.089666 -3.948182 -1.078278 10 1 0 0.026546 -2.670094 -1.691054 11 1 0 -3.080772 -2.585239 -1.688620 12 6 0 -1.932672 -0.781321 -1.939279 13 6 0 -0.709805 -0.153400 -1.684372 14 1 0 -2.813353 -0.168193 -2.109449 15 1 0 -0.684510 0.927125 -1.753128 16 1 0 0.213022 -0.711147 -1.791984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389805 0.000000 3 H 1.088505 2.125732 0.000000 4 H 1.075664 2.128035 1.883712 0.000000 5 H 2.154091 1.081400 3.088186 2.463389 0.000000 6 H 2.161633 1.078376 2.463864 3.074061 1.825057 7 C 2.808626 2.127814 3.329775 3.483768 2.419797 8 C 2.997393 2.687098 3.733406 3.263163 2.666415 9 H 3.587077 2.555611 4.112965 4.289821 2.620288 10 H 2.705631 2.329731 2.858050 3.572394 3.014235 11 H 3.851168 3.366184 4.701778 3.958369 3.000577 12 C 2.637244 3.006414 3.293874 2.603443 3.174901 13 C 1.907434 2.811924 2.186496 2.035800 3.382896 14 H 3.409274 3.862253 4.120652 3.051029 3.834871 15 H 2.476512 3.646754 2.581146 2.245639 4.183749 16 H 1.950671 2.688966 1.805049 2.558239 3.514697 6 7 8 9 10 6 H 0.000000 7 C 2.348945 0.000000 8 C 3.334998 1.374910 0.000000 9 H 2.465499 1.078653 2.146918 0.000000 10 H 2.304144 1.083875 2.164669 1.804143 0.000000 11 H 4.018838 2.141067 1.089282 2.488903 3.108478 12 C 3.847893 2.403498 1.404305 3.388361 2.732695 13 C 3.553277 2.798832 2.434170 3.861608 2.622215 14 H 4.796012 3.381550 2.158261 4.280506 3.807833 15 H 4.425742 3.879030 3.392124 4.938440 3.667348 16 H 3.119681 2.547269 2.713726 3.561568 1.970390 11 12 13 14 15 11 H 0.000000 12 C 2.152925 0.000000 13 C 3.396373 1.398094 0.000000 14 H 2.467938 1.086500 2.146119 0.000000 15 H 4.252403 2.123994 1.083005 2.420467 0.000000 16 H 3.791040 2.151888 1.083638 3.091040 1.868424 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 1.479563 -0.447188 -0.174093 2 6 0 1.281364 0.912702 -0.381393 3 1 0 2.024979 -0.747181 0.718863 4 1 0 1.364289 -1.120125 -1.005310 5 1 0 0.926602 1.281685 -1.333980 6 1 0 1.716005 1.655392 0.268524 7 6 0 -0.589756 1.307712 0.551597 8 6 0 -1.367686 0.487831 -0.231343 9 1 0 -0.632078 2.381818 0.462163 10 1 0 -0.126586 0.976032 1.473685 11 1 0 -2.030698 0.915124 -0.982590 12 6 0 -1.118313 -0.893958 -0.254676 13 6 0 -0.032674 -1.432934 0.442146 14 1 0 -1.659392 -1.524563 -0.954714 15 1 0 0.165041 -2.489484 0.309815 16 1 0 0.336848 -0.933693 1.330112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5041745 4.0743402 2.5494931 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 145.6207473337 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966983 -0.010056 -0.008531 0.254499 Ang= -29.53 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) = 0.127636958609 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0061 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 -0.002849440 0.006978616 0.002623213 2 6 -0.006864404 -0.016607842 -0.017821280 3 1 0.002813200 0.005657294 0.013740133 4 1 0.002413023 0.009727179 0.020141995 5 1 0.001417893 0.000508680 0.004544928 6 1 0.001419296 0.000690936 0.004826282 7 6 0.012920956 -0.004678924 0.021109952 8 6 -0.009683096 0.015514260 -0.003223530 9 1 -0.000884225 -0.002473636 -0.001897889 10 1 0.000034335 -0.001505612 -0.005330029 11 1 -0.000258631 -0.000681741 -0.003809395 12 6 -0.006042845 -0.005960397 -0.002368354 13 6 -0.007771708 -0.010590342 -0.005455293 14 1 -0.001229337 -0.000629299 -0.001678965 15 1 0.005959330 0.000161516 0.000709197 16 1 0.008605653 0.003889312 -0.026110966 ------------------------------------------------------------------- Cartesian Forces: Max 0.026110966 RMS 0.008678332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017918784 RMS 0.005133507 Search for a saddle point. Step number 9 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17423 0.00703 0.00853 0.01711 0.02056 Eigenvalues --- 0.02158 0.02381 0.02591 0.02753 0.03827 Eigenvalues --- 0.04485 0.05089 0.05932 0.06877 0.07250 Eigenvalues --- 0.08806 0.09117 0.09552 0.10629 0.11105 Eigenvalues --- 0.11930 0.12097 0.13405 0.15939 0.18117 Eigenvalues --- 0.19368 0.22010 0.24679 0.25458 0.26678 Eigenvalues --- 0.26954 0.27591 0.27864 0.28168 0.28538 Eigenvalues --- 0.32195 0.37443 0.41454 0.78538 0.80385 Eigenvalues --- 0.88400 1.89564 Eigenvectors required to have negative eigenvalues: D18 D5 D1 D17 D10 1 0.32587 0.29737 0.27457 0.20054 -0.19294 R1 R13 D4 D25 R9 1 -0.18898 0.18697 -0.18348 -0.17766 -0.17437 RFO step: Lambda0=2.642880719D-03 Lambda=-1.54830730D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.04254664 RMS(Int)= 0.00119029 Iteration 2 RMS(Cart)= 0.00168358 RMS(Int)= 0.00046817 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00046817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62635 0.01323 0.00000 -0.00748 -0.00748 2.61887 R2 2.05698 0.00151 0.00000 -0.01390 -0.01445 2.04253 R3 2.03271 0.00524 0.00000 0.00675 0.00680 2.03951 R4 3.68623 0.00491 0.00000 0.14524 0.14473 3.83096 R5 2.04355 0.00029 0.00000 0.00671 0.00671 2.05026 R6 2.03783 0.00122 0.00000 0.00260 0.00260 2.04043 R7 3.41105 0.01050 0.00000 0.15543 0.15596 3.56700 R8 3.84710 0.01373 0.00000 0.18207 0.18211 4.02922 R9 2.59820 0.01792 0.00000 0.00856 0.00856 2.60677 R10 2.03836 0.00187 0.00000 0.00298 0.00298 2.04134 R11 2.04823 0.00111 0.00000 0.00112 0.00112 2.04935 R12 2.05844 0.00027 0.00000 0.00149 0.00149 2.05993 R13 2.65375 -0.00540 0.00000 -0.00145 -0.00145 2.65230 R14 2.64202 0.00417 0.00000 -0.02449 -0.02449 2.61753 R15 2.05319 0.00090 0.00000 0.00233 0.00233 2.05552 R16 2.04658 0.00026 0.00000 -0.00310 -0.00310 2.04349 R17 2.04778 0.00208 0.00000 0.00547 0.00592 2.05370 A1 2.05272 0.00202 0.00000 0.02458 0.02362 2.07634 A2 2.07327 0.00565 0.00000 -0.00343 -0.00335 2.06992 A3 1.84992 -0.01158 0.00000 0.01873 0.01852 1.86844 A4 2.11204 -0.00734 0.00000 -0.03134 -0.03093 2.08111 A5 1.95743 0.00575 0.00000 -0.00436 -0.00462 1.95281 A6 2.10835 0.00021 0.00000 -0.01796 -0.01827 2.09008 A7 2.12529 -0.00122 0.00000 0.00154 0.00123 2.12652 A8 2.01321 -0.00036 0.00000 0.00511 0.00478 2.01799 A9 1.18126 -0.00620 0.00000 -0.00338 -0.00407 1.17719 A10 2.12279 -0.00100 0.00000 -0.00567 -0.00583 2.11696 A11 2.14570 -0.00180 0.00000 -0.01468 -0.01484 2.13086 A12 1.97363 0.00096 0.00000 0.01222 0.01206 1.98569 A13 2.09810 -0.00142 0.00000 -0.00342 -0.00367 2.09443 A14 2.08949 0.00228 0.00000 0.00893 0.00868 2.09817 A15 2.07443 -0.00127 0.00000 0.00234 0.00210 2.07652 A16 2.10474 -0.00504 0.00000 -0.01789 -0.01789 2.08686 A17 2.08675 -0.00035 0.00000 -0.00510 -0.00510 2.08165 A18 2.07611 0.00497 0.00000 0.02342 0.02342 2.09953 A19 1.69032 -0.00311 0.00000 0.01662 0.01624 1.70656 A20 1.50851 0.00260 0.00000 -0.01451 -0.01505 1.49346 A21 1.85233 0.00166 0.00000 -0.02399 -0.02438 1.82796 A22 2.04536 0.00474 0.00000 0.04091 0.04102 2.08638 A23 2.08932 0.00221 0.00000 0.02255 0.02293 2.11225 A24 2.07982 -0.00731 0.00000 -0.05433 -0.05517 2.02465 A25 1.24800 -0.00229 0.00000 0.01306 0.01260 1.26060 A26 1.65995 -0.00442 0.00000 0.00709 0.00720 1.66715 D1 2.92733 -0.00233 0.00000 -0.03899 -0.03916 2.88818 D2 0.08540 0.00324 0.00000 0.00573 0.00550 0.09090 D3 0.10054 -0.00207 0.00000 0.00119 0.00112 0.10165 D4 -2.74139 0.00350 0.00000 0.04591 0.04577 -2.69562 D5 -2.12012 -0.00389 0.00000 -0.00712 -0.00679 -2.12691 D6 1.32114 0.00168 0.00000 0.03759 0.03787 1.35900 D7 -2.00549 0.00847 0.00000 0.01135 0.01087 -1.99462 D8 1.46195 0.00688 0.00000 0.04233 0.04108 1.50303 D9 0.16350 0.00219 0.00000 0.03110 0.03015 0.19365 D10 1.98552 -0.00194 0.00000 -0.06397 -0.06505 1.92046 D11 -0.30290 -0.00440 0.00000 -0.07108 -0.07199 -0.37489 D12 1.87198 -0.00181 0.00000 -0.04112 -0.04170 1.83027 D13 -2.36957 0.00326 0.00000 -0.00155 -0.00215 -2.37171 D14 -0.28640 -0.00346 0.00000 -0.06482 -0.06524 -0.35164 D15 0.02696 0.00340 0.00000 0.00169 0.00169 0.02865 D16 2.94644 0.00114 0.00000 0.04259 0.04255 2.98898 D17 2.84343 -0.00351 0.00000 -0.02746 -0.02742 2.81601 D18 -0.52028 -0.00577 0.00000 0.01344 0.01344 -0.50684 D19 -0.07301 0.00482 0.00000 0.00108 0.00104 -0.07198 D20 -3.02393 0.00681 0.00000 -0.00408 -0.00413 -3.02806 D21 2.84947 0.00257 0.00000 0.04068 0.04073 2.89020 D22 -0.10144 0.00456 0.00000 0.03552 0.03556 -0.06588 D23 -1.47916 0.00753 0.00000 0.01532 0.01533 -1.46383 D24 -3.04117 0.00564 0.00000 0.01847 0.01875 -3.02242 D25 0.49303 0.00827 0.00000 0.00585 0.00556 0.49860 D26 1.47290 0.00498 0.00000 0.01741 0.01741 1.49031 D27 -0.08911 0.00310 0.00000 0.02056 0.02084 -0.06827 D28 -2.83809 0.00573 0.00000 0.00794 0.00765 -2.83044 D29 0.15255 0.00172 0.00000 0.02741 0.02624 0.17879 D30 -0.26612 0.00036 0.00000 0.06388 0.06214 -0.20398 D31 -1.73127 0.00338 0.00000 0.01223 0.01198 -1.71930 D32 -2.14995 0.00202 0.00000 0.04870 0.04789 -2.10206 D33 1.81066 0.00332 0.00000 -0.02240 -0.02166 1.78899 D34 1.39198 0.00195 0.00000 0.01407 0.01424 1.40623 Item Value Threshold Converged? Maximum Force 0.017919 0.000450 NO RMS Force 0.005134 0.000300 NO Maximum Displacement 0.117950 0.001800 NO RMS Displacement 0.043312 0.001200 NO Predicted change in Energy=-6.480146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.245614 -0.680800 0.122810 2 6 0 -0.588266 -1.977540 0.471562 3 1 0 0.790878 -0.449298 -0.078058 4 1 0 -0.924936 0.118812 0.375695 5 1 0 -1.563639 -2.179557 0.901627 6 1 0 0.158518 -2.741446 0.628477 7 6 0 -0.958648 -2.911188 -1.407482 8 6 0 -2.068030 -2.163082 -1.742844 9 1 0 -1.048639 -3.945507 -1.109173 10 1 0 0.040901 -2.632498 -1.722605 11 1 0 -3.062286 -2.606082 -1.684053 12 6 0 -1.951142 -0.779685 -1.948920 13 6 0 -0.733654 -0.156479 -1.729958 14 1 0 -2.849872 -0.187796 -2.107393 15 1 0 -0.669941 0.921823 -1.780548 16 1 0 0.201827 -0.695418 -1.854400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385848 0.000000 3 H 1.080859 2.130645 0.000000 4 H 1.079263 2.125378 1.863506 0.000000 5 H 2.142433 1.084951 3.081774 2.442754 0.000000 6 H 2.159926 1.079750 2.480527 3.069014 1.831981 7 C 2.797292 2.130654 3.299866 3.515929 2.496653 8 C 2.999837 2.669779 3.725845 3.316913 2.692193 9 H 3.580634 2.565845 4.082953 4.328836 2.725274 10 H 2.701254 2.374698 2.834319 3.592410 3.109067 11 H 3.860713 3.341035 4.698703 4.029377 3.018875 12 C 2.685269 3.025065 3.335858 2.695223 3.199283 13 C 1.986416 2.860785 2.266874 2.132170 3.421543 14 H 3.463960 3.868986 4.176319 3.156757 3.830889 15 H 2.524129 3.672190 2.629151 2.315001 4.196584 16 H 2.027258 2.770954 1.887577 2.627905 3.593776 6 7 8 9 10 6 H 0.000000 7 C 2.328519 0.000000 8 C 3.303813 1.379441 0.000000 9 H 2.434424 1.080232 2.148891 0.000000 10 H 2.356542 1.084468 2.160637 1.813116 0.000000 11 H 3.967329 2.143566 1.090070 2.485824 3.103540 12 C 3.865507 2.412779 1.403537 3.397368 2.729903 13 C 3.611128 2.782631 2.409809 3.852444 2.594352 14 H 4.801721 3.388726 2.155441 4.285005 3.805417 15 H 4.461982 3.861930 3.387139 4.927987 3.625169 16 H 3.217575 2.540881 2.705315 3.561195 1.948217 11 12 13 14 15 11 H 0.000000 12 C 2.154187 0.000000 13 C 3.380116 1.385137 0.000000 14 H 2.464233 1.087733 2.149840 0.000000 15 H 4.263653 2.136575 1.081367 2.467829 0.000000 16 H 3.786039 2.156689 1.086769 3.103957 1.838723 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 1.356427 -0.784542 -0.151638 2 6 0 1.472382 0.575734 -0.389915 3 1 0 1.794989 -1.198050 0.745541 4 1 0 1.142019 -1.438238 -0.983214 5 1 0 1.254479 0.969951 -1.376946 6 1 0 2.057271 1.218469 0.250911 7 6 0 -0.241787 1.392715 0.576446 8 6 0 -1.183256 0.809250 -0.245784 9 1 0 -0.025569 2.449593 0.520225 10 1 0 0.081346 0.929049 1.502010 11 1 0 -1.706543 1.411594 -0.988484 12 6 0 -1.318246 -0.587222 -0.285289 13 6 0 -0.443965 -1.379236 0.440626 14 1 0 -1.988885 -1.036273 -1.014507 15 1 0 -0.476118 -2.453839 0.324233 16 1 0 0.017679 -1.012459 1.353548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4893510 3.9945753 2.5400644 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 145.2084018146 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991978 -0.003104 0.006580 0.126201 Ang= -14.52 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) = 0.121749017704 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0058 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 -0.004863363 0.003410378 0.008161616 2 6 -0.002003171 -0.007517810 -0.011907350 3 1 0.003493438 0.004427887 0.007749215 4 1 0.002942960 0.006527629 0.011008904 5 1 0.002142285 -0.001747035 0.000329026 6 1 0.000393234 0.000259041 0.003378832 7 6 0.001190404 -0.002267247 0.012493876 8 6 -0.005242872 -0.000048623 -0.003042859 9 1 -0.000179831 -0.000981879 -0.001146657 10 1 0.000266599 -0.001439880 -0.001927629 11 1 0.000067450 -0.000087548 -0.002035365 12 6 -0.004445321 -0.000719913 -0.000629384 13 6 -0.000153517 -0.002952409 -0.004442966 14 1 -0.000172153 0.000006701 -0.000977778 15 1 0.002554816 0.000477773 0.000703256 16 1 0.004009043 0.002652935 -0.017714737 ------------------------------------------------------------------- Cartesian Forces: Max 0.017714737 RMS 0.004987420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011833110 RMS 0.004366736 Search for a saddle point. Step number 10 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17148 0.00705 0.00853 0.01645 0.01969 Eigenvalues --- 0.02165 0.02371 0.02571 0.02836 0.03721 Eigenvalues --- 0.04311 0.04979 0.05904 0.06766 0.07239 Eigenvalues --- 0.08830 0.09117 0.09549 0.10609 0.11201 Eigenvalues --- 0.11931 0.12099 0.13466 0.15966 0.18099 Eigenvalues --- 0.19388 0.21908 0.24670 0.25461 0.26672 Eigenvalues --- 0.26923 0.27599 0.27865 0.28170 0.28561 Eigenvalues --- 0.32135 0.37548 0.42508 0.78528 0.80546 Eigenvalues --- 0.88630 1.89495 Eigenvectors required to have negative eigenvalues: D18 D5 D1 D17 D4 1 0.32624 0.30349 0.28382 0.20560 -0.19131 R13 R1 D10 R9 D25 1 0.19042 -0.19015 -0.18454 -0.17837 -0.17679 RFO step: Lambda0=6.517184500D-04 Lambda=-1.15905482D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.05068288 RMS(Int)= 0.00090115 Iteration 2 RMS(Cart)= 0.00105126 RMS(Int)= 0.00022382 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00022382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61887 0.00623 0.00000 -0.01202 -0.01202 2.60685 R2 2.04253 0.00183 0.00000 0.00298 0.00259 2.04511 R3 2.03951 0.00367 0.00000 0.00599 0.00606 2.04557 R4 3.83096 0.00250 0.00000 0.14993 0.14951 3.98047 R5 2.05026 -0.00147 0.00000 -0.00753 -0.00753 2.04273 R6 2.04043 0.00058 0.00000 0.00448 0.00448 2.04491 R7 3.56700 0.00794 0.00000 0.18642 0.18709 3.75410 R8 4.02922 0.00903 0.00000 0.15049 0.15034 4.17955 R9 2.60677 0.00586 0.00000 -0.00690 -0.00690 2.59987 R10 2.04134 0.00064 0.00000 0.00212 0.00212 2.04346 R11 2.04935 0.00044 0.00000 -0.00001 -0.00001 2.04934 R12 2.05993 -0.00014 0.00000 0.00005 0.00005 2.05999 R13 2.65230 0.00572 0.00000 0.00370 0.00370 2.65600 R14 2.61753 0.00954 0.00000 -0.01101 -0.01101 2.60652 R15 2.05552 0.00029 0.00000 0.00363 0.00363 2.05914 R16 2.04349 0.00059 0.00000 0.00172 0.00172 2.04520 R17 2.05370 0.00117 0.00000 -0.00928 -0.00906 2.04463 A1 2.07634 -0.00094 0.00000 0.00100 0.00093 2.07727 A2 2.06992 0.00936 0.00000 0.04038 0.04037 2.11029 A3 1.86844 -0.01143 0.00000 -0.02537 -0.02554 1.84290 A4 2.08111 -0.00741 0.00000 -0.04732 -0.04715 2.03397 A5 1.95281 0.00281 0.00000 -0.00182 -0.00146 1.95136 A6 2.09008 0.00272 0.00000 0.03185 0.03186 2.12194 A7 2.12652 -0.00131 0.00000 -0.01156 -0.01154 2.11498 A8 2.01799 -0.00191 0.00000 -0.02234 -0.02233 1.99566 A9 1.17719 -0.00329 0.00000 -0.00742 -0.00766 1.16953 A10 2.11696 -0.00088 0.00000 -0.00366 -0.00368 2.11328 A11 2.13086 0.00036 0.00000 0.00347 0.00345 2.13431 A12 1.98569 -0.00037 0.00000 -0.00382 -0.00384 1.98184 A13 2.09443 -0.00410 0.00000 -0.00364 -0.00373 2.09070 A14 2.09817 0.00769 0.00000 0.01505 0.01495 2.11312 A15 2.07652 -0.00398 0.00000 -0.00752 -0.00762 2.06891 A16 2.08686 0.01183 0.00000 0.02417 0.02417 2.11103 A17 2.08165 -0.00728 0.00000 -0.01798 -0.01798 2.06367 A18 2.09953 -0.00463 0.00000 -0.00644 -0.00644 2.09309 A19 1.70656 -0.00236 0.00000 0.00403 0.00366 1.71022 A20 1.49346 0.00256 0.00000 -0.01054 -0.01035 1.48311 A21 1.82796 -0.00001 0.00000 0.00494 0.00491 1.83287 A22 2.08638 -0.00128 0.00000 0.01113 0.01115 2.09753 A23 2.11225 0.00647 0.00000 0.01541 0.01552 2.12777 A24 2.02465 -0.00555 0.00000 -0.02681 -0.02694 1.99770 A25 1.26060 -0.00038 0.00000 -0.00493 -0.00529 1.25532 A26 1.66715 -0.00235 0.00000 -0.02620 -0.02544 1.64171 D1 2.88818 0.00104 0.00000 -0.01067 -0.01052 2.87766 D2 0.09090 0.00313 0.00000 0.00045 0.00060 0.09150 D3 0.10165 -0.00054 0.00000 0.01725 0.01714 0.11879 D4 -2.69562 0.00154 0.00000 0.02836 0.02825 -2.66737 D5 -2.12691 -0.00147 0.00000 0.01062 0.01058 -2.11633 D6 1.35900 0.00062 0.00000 0.02174 0.02170 1.38070 D7 -1.99462 0.00692 0.00000 0.01156 0.01107 -1.98355 D8 1.50303 0.00399 0.00000 0.02950 0.02868 1.53171 D9 0.19365 0.00140 0.00000 0.00884 0.00854 0.20219 D10 1.92046 0.00231 0.00000 -0.00214 -0.00244 1.91802 D11 -0.37489 -0.00298 0.00000 -0.03362 -0.03392 -0.40881 D12 1.83027 0.00384 0.00000 -0.01306 -0.01331 1.81696 D13 -2.37171 0.00286 0.00000 -0.00307 -0.00327 -2.37499 D14 -0.35164 -0.00224 0.00000 -0.03330 -0.03364 -0.38528 D15 0.02865 0.00257 0.00000 0.00171 0.00169 0.03034 D16 2.98898 -0.00031 0.00000 0.02573 0.02575 3.01473 D17 2.81601 -0.00056 0.00000 -0.01287 -0.01288 2.80313 D18 -0.50684 -0.00343 0.00000 0.01116 0.01118 -0.49566 D19 -0.07198 0.00555 0.00000 0.01489 0.01490 -0.05708 D20 -3.02806 0.00650 0.00000 0.01712 0.01714 -3.01092 D21 2.89020 0.00267 0.00000 0.03904 0.03903 2.92922 D22 -0.06588 0.00362 0.00000 0.04128 0.04127 -0.02461 D23 -1.46383 0.00563 0.00000 0.00765 0.00763 -1.45620 D24 -3.02242 0.00417 0.00000 0.01612 0.01612 -3.00630 D25 0.49860 0.00651 0.00000 0.02270 0.02271 0.52131 D26 1.49031 0.00441 0.00000 0.00420 0.00418 1.49450 D27 -0.06827 0.00296 0.00000 0.01267 0.01267 -0.05560 D28 -2.83044 0.00529 0.00000 0.01924 0.01926 -2.81117 D29 0.17879 0.00108 0.00000 0.00959 0.00934 0.18813 D30 -0.20398 -0.00095 0.00000 0.02151 0.02113 -0.18285 D31 -1.71930 0.00096 0.00000 -0.00651 -0.00662 -1.72592 D32 -2.10206 -0.00107 0.00000 0.00542 0.00516 -2.09690 D33 1.78899 0.00245 0.00000 -0.00762 -0.00766 1.78133 D34 1.40623 0.00042 0.00000 0.00430 0.00412 1.41035 Item Value Threshold Converged? Maximum Force 0.011833 0.000450 NO RMS Force 0.004367 0.000300 NO Maximum Displacement 0.150163 0.001800 NO RMS Displacement 0.050447 0.001200 NO Predicted change in Energy=-5.043773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246050 -0.661921 0.164829 2 6 0 -0.548228 -1.971020 0.477769 3 1 0 0.786388 -0.388973 -0.010634 4 1 0 -0.921109 0.142577 0.427159 5 1 0 -1.507510 -2.246905 0.892679 6 1 0 0.232159 -2.704600 0.632179 7 6 0 -1.002566 -2.941895 -1.398657 8 6 0 -2.081104 -2.166852 -1.757633 9 1 0 -1.128102 -3.980053 -1.123342 10 1 0 0.012899 -2.688723 -1.682906 11 1 0 -3.084290 -2.592985 -1.739142 12 6 0 -1.942644 -0.784198 -1.968605 13 6 0 -0.735318 -0.151671 -1.757018 14 1 0 -2.844618 -0.194265 -2.129118 15 1 0 -0.671580 0.927827 -1.801046 16 1 0 0.209131 -0.662084 -1.891775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379487 0.000000 3 H 1.082227 2.126643 0.000000 4 H 1.082469 2.146833 1.841128 0.000000 5 H 2.152492 1.080965 3.087046 2.504037 0.000000 6 H 2.149334 1.082121 2.466274 3.078713 1.817634 7 C 2.866198 2.161018 3.412386 3.585277 2.447080 8 C 3.054194 2.717551 3.799391 3.384135 2.712854 9 H 3.667069 2.633633 4.218915 4.409419 2.685533 10 H 2.754833 2.344884 2.946800 3.652534 3.023324 11 H 3.925521 3.425368 4.777819 4.105546 3.087473 12 C 2.728539 3.055763 3.381933 2.764441 3.242808 13 C 2.047738 2.887785 2.328467 2.211725 3.465137 14 H 3.497635 3.902067 4.208336 3.216816 3.890045 15 H 2.563794 3.689380 2.658046 2.375664 4.246629 16 H 2.106374 2.810987 1.986582 2.702292 3.634790 6 7 8 9 10 6 H 0.000000 7 C 2.388546 0.000000 8 C 3.369208 1.375791 0.000000 9 H 2.561043 1.081355 2.144350 0.000000 10 H 2.325499 1.084465 2.159348 1.811775 0.000000 11 H 4.078536 2.138046 1.090097 2.475851 3.099179 12 C 3.896382 2.421620 1.405494 3.404620 2.744629 13 C 3.627908 2.825808 2.423240 3.900298 2.646120 14 H 4.836641 3.387654 2.147569 4.276704 3.819271 15 H 4.464510 3.904641 3.400836 4.975438 3.682649 16 H 3.246959 2.628481 2.743629 3.658907 2.046801 11 12 13 14 15 11 H 0.000000 12 C 2.151213 0.000000 13 C 3.387920 1.379310 0.000000 14 H 2.442003 1.089653 2.142293 0.000000 15 H 4.268620 2.138858 1.082275 2.467553 0.000000 16 H 3.820772 2.156607 1.081973 3.098479 1.819808 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 1.481410 -0.618677 -0.172673 2 6 0 1.421211 0.747825 -0.351645 3 1 0 1.985092 -1.012073 0.700688 4 1 0 1.366362 -1.294782 -1.010160 5 1 0 1.151544 1.182678 -1.303836 6 1 0 1.937895 1.423726 0.317071 7 6 0 -0.439468 1.384068 0.544494 8 6 0 -1.292955 0.655971 -0.251894 9 1 0 -0.397466 2.462553 0.477898 10 1 0 -0.034471 0.991009 1.470532 11 1 0 -1.919214 1.166881 -0.983387 12 6 0 -1.242098 -0.748402 -0.275628 13 6 0 -0.290459 -1.436164 0.448155 14 1 0 -1.850386 -1.273993 -1.011210 15 1 0 -0.181166 -2.505825 0.324872 16 1 0 0.115961 -1.047910 1.372681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4409075 3.8873283 2.4593553 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 144.4035760215 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998058 0.000758 0.003451 -0.062186 Ang= 7.14 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) = 0.116951691777 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0056 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 -0.002520198 -0.001639643 0.012051279 2 6 0.000602679 0.000199422 -0.002210854 3 1 0.001785259 0.003191807 0.003842359 4 1 0.000951836 0.001489934 0.004946738 5 1 0.000052712 0.000301326 0.000889386 6 1 -0.000521586 -0.000417627 -0.000531130 7 6 -0.000938372 -0.001520880 0.000236597 8 6 0.000002468 -0.008570973 -0.000561374 9 1 0.000302421 0.000437734 0.001081553 10 1 -0.000007575 -0.000770768 -0.000902342 11 1 -0.000480599 0.000121942 -0.000519605 12 6 -0.000505921 0.008042678 0.001093588 13 6 -0.003101259 -0.001510101 -0.009181792 14 1 -0.000180955 0.000373371 -0.000661410 15 1 0.001138452 0.000133804 0.001082295 16 1 0.003420639 0.000137974 -0.010655288 ------------------------------------------------------------------- Cartesian Forces: Max 0.012051279 RMS 0.003500015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010146171 RMS 0.002131006 Search for a saddle point. Step number 11 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18112 0.00715 0.00832 0.01580 0.01872 Eigenvalues --- 0.02239 0.02384 0.02478 0.02692 0.03926 Eigenvalues --- 0.04340 0.05339 0.05914 0.06747 0.07231 Eigenvalues --- 0.08826 0.09262 0.09630 0.10614 0.11255 Eigenvalues --- 0.11944 0.12106 0.13459 0.15956 0.18124 Eigenvalues --- 0.19470 0.21804 0.24833 0.25470 0.26673 Eigenvalues --- 0.26909 0.27601 0.27865 0.28191 0.28576 Eigenvalues --- 0.32643 0.37561 0.42476 0.78539 0.80578 Eigenvalues --- 0.88654 1.89510 Eigenvectors required to have negative eigenvalues: D18 D5 D1 R4 R8 1 -0.31830 -0.29362 -0.26625 -0.23010 -0.21931 R13 R1 D17 D10 R9 1 -0.19686 0.19343 -0.18954 0.18127 0.17902 RFO step: Lambda0=2.342647527D-04 Lambda=-6.58289030D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.03270670 RMS(Int)= 0.00093642 Iteration 2 RMS(Cart)= 0.00098040 RMS(Int)= 0.00034952 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00034952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60685 -0.00053 0.00000 -0.00279 -0.00279 2.60406 R2 2.04511 0.00073 0.00000 0.00489 0.00483 2.04994 R3 2.04557 -0.00078 0.00000 -0.01247 -0.01253 2.03304 R4 3.98047 0.00710 0.00000 0.14572 0.14495 4.12542 R5 2.04273 0.00022 0.00000 0.01011 0.01011 2.05284 R6 2.04491 -0.00017 0.00000 -0.00130 -0.00130 2.04361 R7 3.75410 0.00517 0.00000 0.16334 0.16458 3.91868 R8 4.17955 0.00733 0.00000 0.16326 0.16291 4.34246 R9 2.59987 0.00065 0.00000 -0.00094 -0.00094 2.59893 R10 2.04346 -0.00018 0.00000 -0.00008 -0.00008 2.04338 R11 2.04934 0.00005 0.00000 0.00252 0.00252 2.05186 R12 2.05999 0.00039 0.00000 0.00017 0.00017 2.06015 R13 2.65600 0.01015 0.00000 0.03249 0.03249 2.68849 R14 2.60652 0.00248 0.00000 -0.00557 -0.00557 2.60095 R15 2.05914 0.00045 0.00000 -0.00176 -0.00176 2.05738 R16 2.04520 0.00016 0.00000 -0.00050 -0.00050 2.04470 R17 2.04463 0.00202 0.00000 -0.00609 -0.00604 2.03859 A1 2.07727 0.00142 0.00000 0.03180 0.03222 2.10948 A2 2.11029 0.00142 0.00000 0.00595 0.00592 2.11621 A3 1.84290 -0.00120 0.00000 -0.04326 -0.04308 1.79982 A4 2.03397 -0.00223 0.00000 -0.04102 -0.04119 1.99278 A5 1.95136 -0.00022 0.00000 0.03659 0.03712 1.98848 A6 2.12194 -0.00072 0.00000 -0.03623 -0.03670 2.08525 A7 2.11498 0.00093 0.00000 0.01138 0.01092 2.12590 A8 1.99566 -0.00023 0.00000 0.00861 0.00811 2.00377 A9 1.16953 0.00072 0.00000 -0.02915 -0.02969 1.13984 A10 2.11328 0.00047 0.00000 0.00154 0.00144 2.11472 A11 2.13431 0.00000 0.00000 -0.00953 -0.00963 2.12468 A12 1.98184 -0.00042 0.00000 0.00009 -0.00002 1.98182 A13 2.09070 -0.00123 0.00000 0.00424 0.00423 2.09492 A14 2.11312 0.00349 0.00000 0.01165 0.01164 2.12476 A15 2.06891 -0.00228 0.00000 -0.01688 -0.01689 2.05202 A16 2.11103 0.00505 0.00000 -0.00456 -0.00461 2.10642 A17 2.06367 -0.00222 0.00000 -0.00621 -0.00627 2.05740 A18 2.09309 -0.00269 0.00000 0.01374 0.01371 2.10680 A19 1.71022 0.00067 0.00000 -0.01547 -0.01505 1.69517 A20 1.48311 -0.00015 0.00000 -0.00167 -0.00172 1.48139 A21 1.83287 -0.00140 0.00000 0.02104 0.02093 1.85380 A22 2.09753 -0.00068 0.00000 0.01722 0.01720 2.11473 A23 2.12777 0.00247 0.00000 -0.00041 -0.00052 2.12725 A24 1.99770 -0.00165 0.00000 -0.01757 -0.01742 1.98028 A25 1.25532 0.00061 0.00000 -0.02136 -0.02146 1.23386 A26 1.64171 -0.00045 0.00000 -0.05445 -0.05363 1.58808 D1 2.87766 0.00029 0.00000 -0.06698 -0.06634 2.81131 D2 0.09150 0.00040 0.00000 -0.01357 -0.01304 0.07846 D3 0.11879 -0.00104 0.00000 -0.04849 -0.04835 0.07044 D4 -2.66737 -0.00093 0.00000 0.00492 0.00495 -2.66241 D5 -2.11633 -0.00072 0.00000 -0.06325 -0.06386 -2.18019 D6 1.38070 -0.00062 0.00000 -0.00984 -0.01056 1.37014 D7 -1.98355 0.00107 0.00000 0.01036 0.01007 -1.97348 D8 1.53171 -0.00097 0.00000 0.01342 0.01223 1.54394 D9 0.20219 0.00037 0.00000 -0.01109 -0.01069 0.19151 D10 1.91802 -0.00042 0.00000 0.00807 0.00810 1.92612 D11 -0.40881 -0.00115 0.00000 0.00756 0.00783 -0.40098 D12 1.81696 0.00157 0.00000 0.01013 0.01035 1.82731 D13 -2.37499 0.00085 0.00000 0.02766 0.02791 -2.34708 D14 -0.38528 -0.00093 0.00000 0.00953 0.00987 -0.37541 D15 0.03034 -0.00085 0.00000 -0.00644 -0.00644 0.02390 D16 3.01473 -0.00122 0.00000 -0.01541 -0.01545 2.99928 D17 2.80313 -0.00076 0.00000 -0.03256 -0.03253 2.77060 D18 -0.49566 -0.00114 0.00000 -0.04154 -0.04154 -0.53720 D19 -0.05708 0.00029 0.00000 0.02469 0.02461 -0.03247 D20 -3.01092 -0.00030 0.00000 0.00527 0.00531 -3.00560 D21 2.92922 0.00000 0.00000 0.01764 0.01760 2.94682 D22 -0.02461 -0.00059 0.00000 -0.00178 -0.00170 -0.02631 D23 -1.45620 -0.00035 0.00000 0.00194 0.00181 -1.45439 D24 -3.00630 -0.00048 0.00000 0.01063 0.01067 -2.99563 D25 0.52131 -0.00056 0.00000 0.01666 0.01664 0.53796 D26 1.49450 0.00032 0.00000 0.01952 0.01946 1.51396 D27 -0.05560 0.00019 0.00000 0.02821 0.02832 -0.02728 D28 -2.81117 0.00010 0.00000 0.03424 0.03430 -2.77688 D29 0.18813 0.00004 0.00000 -0.01363 -0.01329 0.17484 D30 -0.18285 -0.00001 0.00000 -0.02099 -0.02017 -0.20302 D31 -1.72592 -0.00101 0.00000 -0.00951 -0.00956 -1.73548 D32 -2.09690 -0.00106 0.00000 -0.01687 -0.01644 -2.11333 D33 1.78133 -0.00123 0.00000 -0.01072 -0.01085 1.77049 D34 1.41035 -0.00128 0.00000 -0.01808 -0.01772 1.39263 Item Value Threshold Converged? Maximum Force 0.010146 0.000450 NO RMS Force 0.002131 0.000300 NO Maximum Displacement 0.126625 0.001800 NO RMS Displacement 0.032918 0.001200 NO Predicted change in Energy=-3.048214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254928 -0.652428 0.195912 2 6 0 -0.539440 -1.974889 0.458713 3 1 0 0.766043 -0.324916 0.031263 4 1 0 -0.926948 0.132977 0.494166 5 1 0 -1.488819 -2.236487 0.917326 6 1 0 0.241818 -2.712674 0.580394 7 6 0 -1.010191 -2.959130 -1.388213 8 6 0 -2.077226 -2.176313 -1.762468 9 1 0 -1.147740 -3.992619 -1.101479 10 1 0 0.004907 -2.725333 -1.694597 11 1 0 -3.086415 -2.588553 -1.752364 12 6 0 -1.939768 -0.776620 -1.976948 13 6 0 -0.730182 -0.150868 -1.777662 14 1 0 -2.845311 -0.195860 -2.144341 15 1 0 -0.645975 0.927450 -1.807376 16 1 0 0.207632 -0.659480 -1.937587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378010 0.000000 3 H 1.084784 2.146953 0.000000 4 H 1.075838 2.143482 1.813881 0.000000 5 H 2.133581 1.086315 3.086036 2.471664 0.000000 6 H 2.153879 1.081433 2.505542 3.077528 1.826303 7 C 2.898405 2.145105 3.479799 3.620968 2.463090 8 C 3.078676 2.709060 3.837880 3.427588 2.744292 9 H 3.692859 2.622110 4.289255 4.428924 2.697389 10 H 2.817530 2.344403 3.052855 3.718733 3.048333 11 H 3.944829 3.428196 4.811113 4.137260 3.131055 12 C 2.752350 3.054376 3.399760 2.821272 3.272826 13 C 2.091034 2.892198 2.353974 2.297931 3.491174 14 H 3.520699 3.906133 4.218031 3.278715 3.921483 15 H 2.581104 3.683759 2.634922 2.450965 4.259682 16 H 2.183078 2.833844 2.073674 2.797978 3.676333 6 7 8 9 10 6 H 0.000000 7 C 2.345993 0.000000 8 C 3.339858 1.375294 0.000000 9 H 2.529392 1.081311 2.144719 0.000000 10 H 2.287329 1.085798 2.154370 1.812842 0.000000 11 H 4.066239 2.140243 1.090187 2.480628 3.094886 12 C 3.879126 2.444192 1.422686 3.425843 2.767484 13 C 3.614978 2.848932 2.432526 3.923089 2.678643 14 H 4.825857 3.402213 2.158234 4.287737 3.837218 15 H 4.442986 3.926049 3.418164 4.995712 3.712034 16 H 3.249154 2.659567 2.748095 3.694039 2.089950 11 12 13 14 15 11 H 0.000000 12 C 2.156000 0.000000 13 C 3.390396 1.376364 0.000000 14 H 2.436546 1.088719 2.147148 0.000000 15 H 4.280310 2.146279 1.082009 2.492479 0.000000 16 H 3.821829 2.150953 1.078776 3.094859 1.806640 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 1.529400 -0.558185 -0.186805 2 6 0 1.381750 0.805153 -0.322533 3 1 0 2.051030 -0.979282 0.666035 4 1 0 1.478133 -1.212709 -1.039095 5 1 0 1.144869 1.222768 -1.296990 6 1 0 1.837337 1.499532 0.370124 7 6 0 -0.500368 1.383048 0.529021 8 6 0 -1.319291 0.607226 -0.257680 9 1 0 -0.500973 2.461072 0.444766 10 1 0 -0.107796 1.022037 1.474809 11 1 0 -1.968384 1.075682 -0.997772 12 6 0 -1.209675 -0.811030 -0.281520 13 6 0 -0.245548 -1.453658 0.461357 14 1 0 -1.797443 -1.354765 -1.019213 15 1 0 -0.066578 -2.514789 0.348596 16 1 0 0.112197 -1.054871 1.397704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3881353 3.8591597 2.4319058 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 143.9915524069 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.000865 0.003565 -0.020932 Ang= 2.44 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) = 0.114531025369 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0054 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 0.002708113 -0.003569404 0.007857859 2 6 0.000289431 0.004011892 0.004710615 3 1 0.000218953 -0.000243263 0.001937252 4 1 -0.002823861 0.002615014 0.002226483 5 1 0.001284581 -0.001894815 -0.001874747 6 1 -0.000185787 -0.000082503 -0.000369041 7 6 -0.002677401 0.001874475 -0.004739617 8 6 0.000510871 0.002944135 -0.001074656 9 1 0.000126984 0.000494074 0.001178254 10 1 -0.000066381 -0.000354828 0.000566758 11 1 -0.000051923 0.000075085 0.000146357 12 6 0.001574357 -0.004581570 0.002417034 13 6 -0.004553685 -0.000325894 -0.008247905 14 1 0.000195231 0.000309667 0.000445748 15 1 -0.000368378 0.000088471 0.000856815 16 1 0.003818893 -0.001360535 -0.006037209 ------------------------------------------------------------------- Cartesian Forces: Max 0.008247905 RMS 0.002777838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006533288 RMS 0.002195890 Search for a saddle point. Step number 12 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17940 0.00604 0.00742 0.01483 0.01925 Eigenvalues --- 0.02326 0.02382 0.02491 0.02757 0.03926 Eigenvalues --- 0.04521 0.05403 0.05900 0.06858 0.07232 Eigenvalues --- 0.08841 0.09288 0.09751 0.10644 0.11264 Eigenvalues --- 0.11956 0.12121 0.13506 0.16005 0.18147 Eigenvalues --- 0.19468 0.21736 0.24974 0.25490 0.26670 Eigenvalues --- 0.26951 0.27601 0.27865 0.28201 0.28574 Eigenvalues --- 0.33047 0.37568 0.42457 0.78579 0.80578 Eigenvalues --- 0.88952 1.90150 Eigenvectors required to have negative eigenvalues: D18 D5 R4 R8 D1 1 0.31217 0.27961 0.26169 0.25283 0.25238 R13 R1 D17 R9 D10 1 0.20470 -0.19407 0.18344 -0.17906 -0.17781 RFO step: Lambda0=2.990722715D-04 Lambda=-3.50627975D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.05478380 RMS(Int)= 0.00179496 Iteration 2 RMS(Cart)= 0.00233242 RMS(Int)= 0.00018220 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00018219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60406 -0.00177 0.00000 0.00486 0.00486 2.60892 R2 2.04994 -0.00127 0.00000 -0.00200 -0.00194 2.04801 R3 2.03304 0.00259 0.00000 0.01357 0.01341 2.04645 R4 4.12542 0.00653 0.00000 0.13080 0.13075 4.25617 R5 2.05284 -0.00146 0.00000 -0.01140 -0.01140 2.04144 R6 2.04361 -0.00012 0.00000 0.00498 0.00498 2.04859 R7 3.91868 0.00355 0.00000 0.18653 0.18652 4.10520 R8 4.34246 0.00463 0.00000 0.13317 0.13325 4.47571 R9 2.59893 -0.00399 0.00000 0.00475 0.00475 2.60368 R10 2.04338 -0.00018 0.00000 0.00067 0.00067 2.04406 R11 2.05186 -0.00030 0.00000 -0.00027 -0.00027 2.05159 R12 2.06015 0.00002 0.00000 0.00112 0.00112 2.06128 R13 2.68849 -0.00533 0.00000 -0.02863 -0.02863 2.65986 R14 2.60095 0.00015 0.00000 0.00568 0.00568 2.60663 R15 2.05738 -0.00007 0.00000 0.00335 0.00335 2.06073 R16 2.04470 0.00004 0.00000 0.00142 0.00142 2.04612 R17 2.03859 0.00453 0.00000 -0.00328 -0.00321 2.03538 A1 2.10948 -0.00165 0.00000 -0.01876 -0.01884 2.09064 A2 2.11621 0.00160 0.00000 0.01645 0.01659 2.13280 A3 1.79982 0.00253 0.00000 -0.04975 -0.04969 1.75013 A4 1.99278 0.00016 0.00000 -0.00991 -0.01043 1.98235 A5 1.98848 -0.00303 0.00000 0.04292 0.04292 2.03140 A6 2.08525 0.00314 0.00000 0.04927 0.04922 2.13447 A7 2.12590 -0.00110 0.00000 -0.01731 -0.01736 2.10854 A8 2.00377 -0.00147 0.00000 -0.02576 -0.02581 1.97796 A9 1.13984 0.00315 0.00000 -0.03712 -0.03750 1.10233 A10 2.11472 0.00017 0.00000 -0.00110 -0.00113 2.11358 A11 2.12468 0.00074 0.00000 -0.00223 -0.00226 2.12242 A12 1.98182 -0.00040 0.00000 -0.00113 -0.00116 1.98066 A13 2.09492 0.00023 0.00000 -0.00057 -0.00058 2.09434 A14 2.12476 -0.00005 0.00000 -0.00766 -0.00767 2.11709 A15 2.05202 -0.00013 0.00000 0.00696 0.00694 2.05896 A16 2.10642 0.00635 0.00000 0.00718 0.00716 2.11358 A17 2.05740 -0.00246 0.00000 0.00690 0.00687 2.06428 A18 2.10680 -0.00374 0.00000 -0.01580 -0.01581 2.09099 A19 1.69517 0.00140 0.00000 -0.03505 -0.03495 1.66022 A20 1.48139 -0.00089 0.00000 -0.00090 -0.00097 1.48042 A21 1.85380 -0.00220 0.00000 0.04510 0.04510 1.89890 A22 2.11473 -0.00319 0.00000 -0.00071 -0.00082 2.11391 A23 2.12725 0.00390 0.00000 0.00643 0.00647 2.13372 A24 1.98028 -0.00047 0.00000 -0.00865 -0.00860 1.97168 A25 1.23386 0.00207 0.00000 -0.03513 -0.03577 1.19809 A26 1.58808 0.00125 0.00000 -0.06316 -0.06262 1.52546 D1 2.81131 0.00103 0.00000 -0.02944 -0.02944 2.78187 D2 0.07846 -0.00031 0.00000 -0.04166 -0.04168 0.03678 D3 0.07044 0.00065 0.00000 0.00903 0.00891 0.07935 D4 -2.66241 -0.00069 0.00000 -0.00319 -0.00333 -2.66574 D5 -2.18019 0.00120 0.00000 -0.01636 -0.01622 -2.19640 D6 1.37014 -0.00014 0.00000 -0.02859 -0.02845 1.34169 D7 -1.97348 -0.00228 0.00000 -0.00790 -0.00809 -1.98157 D8 1.54394 -0.00222 0.00000 0.03060 0.03039 1.57433 D9 0.19151 -0.00008 0.00000 -0.02287 -0.02255 0.16896 D10 1.92612 0.00234 0.00000 0.05050 0.05033 1.97645 D11 -0.40098 0.00036 0.00000 0.03835 0.03887 -0.36211 D12 1.82731 0.00427 0.00000 0.04355 0.04345 1.87076 D13 -2.34708 0.00093 0.00000 0.04379 0.04398 -2.30310 D14 -0.37541 0.00014 0.00000 0.03570 0.03621 -0.33920 D15 0.02390 -0.00132 0.00000 -0.01707 -0.01709 0.00681 D16 2.99928 -0.00097 0.00000 -0.02554 -0.02553 2.97375 D17 2.77060 0.00011 0.00000 -0.03099 -0.03100 2.73960 D18 -0.53720 0.00046 0.00000 -0.03946 -0.03944 -0.57664 D19 -0.03247 -0.00083 0.00000 0.00356 0.00353 -0.02894 D20 -3.00560 -0.00147 0.00000 0.01656 0.01661 -2.98900 D21 2.94682 -0.00045 0.00000 -0.00535 -0.00540 2.94142 D22 -0.02631 -0.00110 0.00000 0.00765 0.00768 -0.01864 D23 -1.45439 -0.00192 0.00000 -0.00048 -0.00049 -1.45488 D24 -2.99563 -0.00137 0.00000 0.02173 0.02170 -2.97393 D25 0.53796 -0.00202 0.00000 0.03266 0.03261 0.57057 D26 1.51396 -0.00110 0.00000 -0.01157 -0.01153 1.50244 D27 -0.02728 -0.00055 0.00000 0.01064 0.01067 -0.01662 D28 -2.77688 -0.00119 0.00000 0.02157 0.02158 -2.75530 D29 0.17484 0.00001 0.00000 -0.02126 -0.02096 0.15388 D30 -0.20302 0.00083 0.00000 -0.02335 -0.02281 -0.22583 D31 -1.73548 -0.00218 0.00000 -0.01380 -0.01389 -1.74937 D32 -2.11333 -0.00136 0.00000 -0.01589 -0.01573 -2.12907 D33 1.77049 -0.00211 0.00000 -0.00499 -0.00508 1.76541 D34 1.39263 -0.00130 0.00000 -0.00708 -0.00692 1.38571 Item Value Threshold Converged? Maximum Force 0.006533 0.000450 NO RMS Force 0.002196 0.000300 NO Maximum Displacement 0.211333 0.001800 NO RMS Displacement 0.055313 0.001200 NO Predicted change in Energy=-1.648936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.289010 -0.634097 0.218981 2 6 0 -0.506106 -1.978103 0.448143 3 1 0 0.722948 -0.264802 0.100242 4 1 0 -0.993506 0.126033 0.533048 5 1 0 -1.420953 -2.348320 0.887474 6 1 0 0.325849 -2.666344 0.544995 7 6 0 -1.039586 -2.953398 -1.370784 8 6 0 -2.095013 -2.161071 -1.766571 9 1 0 -1.197282 -3.973472 -1.047387 10 1 0 -0.024773 -2.756757 -1.702644 11 1 0 -3.110841 -2.558129 -1.751016 12 6 0 -1.928567 -0.782373 -1.996013 13 6 0 -0.708503 -0.169589 -1.799525 14 1 0 -2.818764 -0.175736 -2.165446 15 1 0 -0.613270 0.908665 -1.825318 16 1 0 0.224833 -0.678249 -1.973443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380579 0.000000 3 H 1.083760 2.137057 0.000000 4 H 1.082935 2.161517 1.812811 0.000000 5 H 2.160263 1.080285 3.091454 2.535892 0.000000 6 H 2.148108 1.084069 2.474449 3.088399 1.808245 7 C 2.910305 2.131736 3.535391 3.620717 2.368816 8 C 3.087995 2.731860 3.875787 3.425261 2.744699 9 H 3.685115 2.587631 4.331116 4.398323 2.536698 10 H 2.875439 2.337492 3.165331 3.774551 2.970665 11 H 3.942781 3.457944 4.835746 4.111543 3.140282 12 C 2.759770 3.070353 3.419458 2.845293 3.320294 13 C 2.113318 2.892007 2.380595 2.368442 3.531914 14 H 3.506458 3.927820 4.205354 3.271774 3.999290 15 H 2.581553 3.676077 2.621122 2.513758 4.315036 16 H 2.252267 2.843936 2.172378 2.900640 3.698999 6 7 8 9 10 6 H 0.000000 7 C 2.370026 0.000000 8 C 3.385145 1.377808 0.000000 9 H 2.562068 1.081668 2.146612 0.000000 10 H 2.276618 1.085654 2.155184 1.812329 0.000000 11 H 4.134515 2.142641 1.090781 2.481935 3.092832 12 C 3.884387 2.427869 1.407536 3.408487 2.758385 13 C 3.577771 2.836023 2.426829 3.908215 2.677743 14 H 4.841303 3.392988 2.150459 4.278091 3.831741 15 H 4.391015 3.912016 3.409148 4.978103 3.714390 16 H 3.210180 2.671752 2.761023 3.706547 2.110884 11 12 13 14 15 11 H 0.000000 12 C 2.147348 0.000000 13 C 3.388023 1.379372 0.000000 14 H 2.435746 1.090490 2.141761 0.000000 15 H 4.273410 2.149128 1.082758 2.481092 0.000000 16 H 3.835381 2.156034 1.077079 3.090772 1.800737 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 1.517973 -0.603555 -0.231462 2 6 0 1.415434 0.772438 -0.277603 3 1 0 2.062785 -1.075973 0.577573 4 1 0 1.443069 -1.217939 -1.120096 5 1 0 1.184000 1.303736 -1.189292 6 1 0 1.902349 1.390831 0.467856 7 6 0 -0.467357 1.392296 0.506723 8 6 0 -1.312696 0.629966 -0.269556 9 1 0 -0.421539 2.467001 0.393079 10 1 0 -0.111482 1.043712 1.471340 11 1 0 -1.945526 1.108393 -1.018179 12 6 0 -1.236158 -0.775487 -0.270585 13 6 0 -0.288154 -1.437944 0.481149 14 1 0 -1.824993 -1.324339 -1.006251 15 1 0 -0.126071 -2.502249 0.365612 16 1 0 0.063157 -1.059454 1.426361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4131593 3.8252509 2.4209359 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 143.8742639638 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.001862 0.000811 0.012972 Ang= -1.50 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) = 0.113484878380 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0054 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 -0.000013954 -0.002993993 0.005038156 2 6 0.001155074 0.001818676 0.000677065 3 1 0.000240995 0.000820225 0.000187529 4 1 -0.001442462 -0.001682525 -0.000981294 5 1 -0.001241235 0.001862474 0.001385484 6 1 0.000035077 0.000422668 -0.000757034 7 6 -0.000330383 0.000038462 -0.003321519 8 6 -0.000434588 -0.005758705 0.001092454 9 1 0.000055614 0.000176421 0.000245730 10 1 0.000017241 -0.000014972 0.000558304 11 1 -0.000012737 -0.000226326 0.000194726 12 6 0.002426373 0.007057222 0.001375612 13 6 -0.003143128 0.001066421 -0.002875130 14 1 -0.000064452 -0.000037766 0.000144024 15 1 -0.000739977 -0.000235559 0.000483039 16 1 0.003492542 -0.002312725 -0.003447147 ------------------------------------------------------------------- Cartesian Forces: Max 0.007057222 RMS 0.002077223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005549394 RMS 0.001498786 Search for a saddle point. Step number 13 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17718 0.00216 0.00740 0.01464 0.01969 Eigenvalues --- 0.02355 0.02409 0.02515 0.02752 0.04057 Eigenvalues --- 0.04643 0.05495 0.05875 0.07128 0.07197 Eigenvalues --- 0.08866 0.09295 0.09911 0.10627 0.11308 Eigenvalues --- 0.11984 0.12112 0.13481 0.15992 0.18151 Eigenvalues --- 0.19529 0.21659 0.25116 0.25530 0.26684 Eigenvalues --- 0.26991 0.27601 0.27869 0.28248 0.28602 Eigenvalues --- 0.33762 0.37560 0.42451 0.78579 0.80654 Eigenvalues --- 0.88943 1.90087 Eigenvectors required to have negative eigenvalues: D18 R4 R8 D5 D1 1 0.30568 0.28711 0.27884 0.27679 0.25053 R13 R1 D17 R9 R14 1 0.19692 -0.19259 0.17863 -0.17796 -0.17449 RFO step: Lambda0=2.413561969D-04 Lambda=-1.58455400D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.03617479 RMS(Int)= 0.00133679 Iteration 2 RMS(Cart)= 0.00230801 RMS(Int)= 0.00056728 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00056728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60892 -0.00377 0.00000 0.00371 0.00371 2.61262 R2 2.04801 0.00021 0.00000 0.00194 0.00252 2.05053 R3 2.04645 -0.00119 0.00000 -0.00150 -0.00177 2.04469 R4 4.25617 0.00453 0.00000 0.11771 0.11766 4.37383 R5 2.04144 0.00098 0.00000 0.00865 0.00865 2.05009 R6 2.04859 -0.00031 0.00000 -0.00315 -0.00315 2.04544 R7 4.10520 0.00081 0.00000 0.17287 0.17274 4.27794 R8 4.47571 0.00047 0.00000 0.11440 0.11444 4.59014 R9 2.60368 -0.00104 0.00000 0.00117 0.00117 2.60485 R10 2.04406 -0.00010 0.00000 0.00169 0.00169 2.04574 R11 2.05159 -0.00016 0.00000 -0.00159 -0.00159 2.05000 R12 2.06128 0.00010 0.00000 -0.00004 -0.00004 2.06124 R13 2.65986 0.00555 0.00000 0.01842 0.01842 2.67828 R14 2.60663 -0.00206 0.00000 0.00437 0.00437 2.61100 R15 2.06073 0.00001 0.00000 -0.00359 -0.00359 2.05714 R16 2.04612 -0.00031 0.00000 -0.00184 -0.00184 2.04428 R17 2.03538 0.00329 0.00000 -0.00195 -0.00199 2.03340 A1 2.09064 0.00139 0.00000 0.01326 0.01336 2.10400 A2 2.13280 -0.00297 0.00000 -0.03008 -0.02968 2.10312 A3 1.75013 0.00372 0.00000 -0.05047 -0.04954 1.70059 A4 1.98235 0.00137 0.00000 0.00283 0.00173 1.98408 A5 2.03140 -0.00097 0.00000 0.06878 0.06784 2.09923 A6 2.13447 -0.00291 0.00000 -0.03723 -0.03737 2.09710 A7 2.10854 0.00079 0.00000 0.00440 0.00427 2.11281 A8 1.97796 0.00182 0.00000 0.02404 0.02389 2.00185 A9 1.10233 0.00168 0.00000 -0.05098 -0.05224 1.05009 A10 2.11358 -0.00002 0.00000 -0.00593 -0.00593 2.10765 A11 2.12242 0.00046 0.00000 0.00935 0.00935 2.13176 A12 1.98066 -0.00019 0.00000 -0.00159 -0.00160 1.97906 A13 2.09434 -0.00001 0.00000 -0.00727 -0.00730 2.08705 A14 2.11709 -0.00014 0.00000 0.00667 0.00665 2.12374 A15 2.05896 0.00030 0.00000 0.00239 0.00237 2.06133 A16 2.11358 0.00075 0.00000 -0.01429 -0.01430 2.09928 A17 2.06428 -0.00004 0.00000 0.00295 0.00294 2.06721 A18 2.09099 -0.00056 0.00000 0.01280 0.01279 2.10378 A19 1.66022 0.00041 0.00000 -0.04439 -0.04259 1.61763 A20 1.48042 -0.00101 0.00000 0.01450 0.01294 1.49336 A21 1.89890 -0.00031 0.00000 0.06476 0.06352 1.96241 A22 2.11391 -0.00096 0.00000 -0.00412 -0.00416 2.10974 A23 2.13372 0.00023 0.00000 -0.02770 -0.02736 2.10636 A24 1.97168 0.00098 0.00000 0.02141 0.02062 1.99230 A25 1.19809 -0.00026 0.00000 -0.05245 -0.05348 1.14462 A26 1.52546 -0.00031 0.00000 -0.09061 -0.09057 1.43489 D1 2.78187 -0.00087 0.00000 -0.07124 -0.07096 2.71091 D2 0.03678 -0.00036 0.00000 -0.04974 -0.04949 -0.01271 D3 0.07935 -0.00066 0.00000 -0.03453 -0.03422 0.04513 D4 -2.66574 -0.00015 0.00000 -0.01302 -0.01274 -2.67849 D5 -2.19640 -0.00064 0.00000 -0.05890 -0.05944 -2.25584 D6 1.34169 -0.00013 0.00000 -0.03739 -0.03796 1.30373 D7 -1.98157 -0.00191 0.00000 -0.01153 -0.01079 -1.99236 D8 1.57433 -0.00180 0.00000 0.02006 0.02022 1.59455 D9 0.16896 -0.00018 0.00000 -0.04596 -0.04620 0.12276 D10 1.97645 -0.00085 0.00000 0.06052 0.06059 2.03704 D11 -0.36211 0.00061 0.00000 0.09401 0.09563 -0.26648 D12 1.87076 0.00078 0.00000 0.06010 0.06045 1.93120 D13 -2.30310 -0.00026 0.00000 0.05900 0.05908 -2.24402 D14 -0.33920 0.00043 0.00000 0.08922 0.09055 -0.24864 D15 0.00681 -0.00081 0.00000 0.00441 0.00442 0.01124 D16 2.97375 0.00025 0.00000 0.01673 0.01672 2.99047 D17 2.73960 -0.00012 0.00000 0.00941 0.00942 2.74903 D18 -0.57664 0.00094 0.00000 0.02173 0.02172 -0.55493 D19 -0.02894 -0.00114 0.00000 0.01191 0.01188 -0.01706 D20 -2.98900 -0.00208 0.00000 0.00140 0.00139 -2.98760 D21 2.94142 -0.00013 0.00000 0.02304 0.02305 2.96447 D22 -0.01864 -0.00107 0.00000 0.01253 0.01256 -0.00607 D23 -1.45488 -0.00246 0.00000 -0.02056 -0.02092 -1.47580 D24 -2.97393 -0.00147 0.00000 -0.01065 -0.01041 -2.98434 D25 0.57057 -0.00244 0.00000 0.01603 0.01613 0.58670 D26 1.50244 -0.00144 0.00000 -0.01096 -0.01131 1.49113 D27 -0.01662 -0.00045 0.00000 -0.00105 -0.00080 -0.01741 D28 -2.75530 -0.00143 0.00000 0.02562 0.02574 -2.72956 D29 0.15388 -0.00030 0.00000 -0.04445 -0.04406 0.10982 D30 -0.22583 0.00009 0.00000 -0.06266 -0.06168 -0.28750 D31 -1.74937 -0.00072 0.00000 -0.02086 -0.02044 -1.76981 D32 -2.12907 -0.00033 0.00000 -0.03907 -0.03806 -2.16713 D33 1.76541 -0.00123 0.00000 0.00817 0.00878 1.77418 D34 1.38571 -0.00084 0.00000 -0.01004 -0.00885 1.37686 Item Value Threshold Converged? Maximum Force 0.005549 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.117346 0.001800 NO RMS Displacement 0.037136 0.001200 NO Predicted change in Energy=-7.352805D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.312054 -0.614384 0.228135 2 6 0 -0.496670 -1.968440 0.437579 3 1 0 0.687062 -0.202705 0.129584 4 1 0 -1.043860 0.100575 0.580300 5 1 0 -1.399303 -2.327056 0.920871 6 1 0 0.346597 -2.644549 0.495642 7 6 0 -1.044648 -2.967880 -1.379769 8 6 0 -2.094211 -2.160550 -1.762777 9 1 0 -1.216345 -3.993267 -1.078044 10 1 0 -0.024551 -2.776928 -1.695613 11 1 0 -3.110345 -2.556913 -1.751494 12 6 0 -1.921690 -0.771811 -1.987125 13 6 0 -0.684105 -0.185114 -1.804861 14 1 0 -2.806929 -0.158150 -2.144615 15 1 0 -0.570194 0.890334 -1.831269 16 1 0 0.218704 -0.728903 -2.021807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382541 0.000000 3 H 1.085092 2.148000 0.000000 4 H 1.082001 2.144903 1.814171 0.000000 5 H 2.143651 1.084861 3.080896 2.477039 0.000000 6 H 2.151035 1.082402 2.492492 3.078350 1.824771 7 C 2.942956 2.145207 3.594879 3.641055 2.414411 8 C 3.087141 2.725915 3.892257 3.421393 2.777155 9 H 3.733724 2.629632 4.410179 4.420339 2.608715 10 H 2.908618 2.329604 3.234867 3.807728 2.989702 11 H 3.939896 3.459716 4.847788 4.095102 3.181514 12 C 2.742824 3.056434 3.407334 2.850142 3.338879 13 C 2.110869 2.871223 2.371179 2.428999 3.539638 14 H 3.473109 3.909242 4.169165 3.255843 4.010332 15 H 2.563582 3.650434 2.573008 2.581423 4.314313 16 H 2.314532 2.845486 2.263786 3.008831 3.719059 6 7 8 9 10 6 H 0.000000 7 C 2.357387 0.000000 8 C 3.360396 1.378427 0.000000 9 H 2.595827 1.082560 2.144379 0.000000 10 H 2.226404 1.084812 2.160538 1.811420 0.000000 11 H 4.124045 2.138733 1.090761 2.470604 3.094132 12 C 3.849208 2.441475 1.417283 3.420777 2.775718 13 C 3.521858 2.838041 2.427450 3.913255 2.676648 14 H 4.806023 3.403704 2.159484 4.286683 3.847236 15 H 4.330175 3.913409 3.411042 4.983414 3.710113 16 H 3.166008 2.649771 2.732451 3.688648 2.088057 11 12 13 14 15 11 H 0.000000 12 C 2.157548 0.000000 13 C 3.393363 1.381683 0.000000 14 H 2.449626 1.088591 2.150009 0.000000 15 H 4.282784 2.147919 1.081786 2.490078 0.000000 16 H 3.807526 2.141105 1.076028 3.081444 1.811241 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 1.575352 -0.445767 -0.242140 2 6 0 1.321928 0.913273 -0.256531 3 1 0 2.178805 -0.885985 0.544929 4 1 0 1.581981 -1.012941 -1.163549 5 1 0 1.086131 1.413820 -1.189684 6 1 0 1.708321 1.561566 0.519363 7 6 0 -0.639068 1.345730 0.498046 8 6 0 -1.369215 0.480431 -0.288213 9 1 0 -0.738489 2.417409 0.381611 10 1 0 -0.242323 1.052442 1.464168 11 1 0 -2.046985 0.880734 -1.043293 12 6 0 -1.126587 -0.915914 -0.281758 13 6 0 -0.125172 -1.445374 0.509373 14 1 0 -1.629070 -1.532908 -1.024631 15 1 0 0.165644 -2.483178 0.416367 16 1 0 0.112555 -1.005236 1.462054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3847941 3.8211025 2.4265620 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 143.7516689231 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998430 0.003001 0.004350 -0.055771 Ang= 6.42 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) = 0.113385869306 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0054 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 0.001986626 -0.005150372 0.003245823 2 6 0.000558111 0.003691955 0.003947940 3 1 -0.000917385 -0.000125048 -0.000961195 4 1 -0.001488080 0.000403178 -0.003115420 5 1 0.000710345 -0.000721602 -0.001723166 6 1 -0.000375527 -0.000007442 0.000015630 7 6 -0.002695910 0.002546563 -0.003525398 8 6 0.001078986 0.000494305 -0.000632234 9 1 0.000455105 0.001026978 0.001221600 10 1 -0.000152211 0.000174112 0.000008818 11 1 -0.000069119 0.000735066 0.000314348 12 6 0.003314395 -0.002195391 0.002760639 13 6 -0.007897087 0.000645797 -0.002067844 14 1 0.000073928 -0.000082887 0.000649100 15 1 0.000195062 -0.000042506 0.000448351 16 1 0.005222761 -0.001392706 -0.000586991 ------------------------------------------------------------------- Cartesian Forces: Max 0.007897087 RMS 0.002239311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005333902 RMS 0.001611299 Search for a saddle point. Step number 14 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17668 0.00410 0.00741 0.01452 0.01970 Eigenvalues --- 0.02354 0.02408 0.02573 0.02752 0.04082 Eigenvalues --- 0.04691 0.05480 0.05908 0.07140 0.07310 Eigenvalues --- 0.08915 0.09292 0.09966 0.10570 0.11373 Eigenvalues --- 0.12002 0.12117 0.13420 0.16014 0.18144 Eigenvalues --- 0.19574 0.21645 0.25159 0.25570 0.26677 Eigenvalues --- 0.27059 0.27600 0.27868 0.28243 0.28603 Eigenvalues --- 0.33981 0.37500 0.42453 0.78600 0.80641 Eigenvalues --- 0.89245 1.90235 Eigenvectors required to have negative eigenvalues: D18 R4 R8 D5 D1 1 0.30768 0.29309 0.28491 0.27120 0.24723 R13 R1 D17 R7 R9 1 0.19930 -0.19216 0.17927 0.17780 -0.17737 RFO step: Lambda0=5.145074486D-05 Lambda=-7.44438597D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02452804 RMS(Int)= 0.00038751 Iteration 2 RMS(Cart)= 0.00051371 RMS(Int)= 0.00005891 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61262 -0.00268 0.00000 -0.00376 -0.00376 2.60887 R2 2.05053 -0.00087 0.00000 -0.00342 -0.00339 2.04714 R3 2.04469 0.00147 0.00000 0.00958 0.00959 2.05428 R4 4.37383 0.00254 0.00000 0.00485 0.00487 4.37870 R5 2.05009 -0.00112 0.00000 -0.00507 -0.00507 2.04502 R6 2.04544 -0.00029 0.00000 0.00066 0.00066 2.04610 R7 4.27794 0.00018 0.00000 -0.00557 -0.00559 4.27235 R8 4.59014 -0.00156 0.00000 -0.00518 -0.00520 4.58495 R9 2.60485 -0.00465 0.00000 -0.00011 -0.00011 2.60474 R10 2.04574 -0.00070 0.00000 -0.00225 -0.00225 2.04350 R11 2.05000 -0.00012 0.00000 0.00181 0.00181 2.05180 R12 2.06124 -0.00020 0.00000 -0.00215 -0.00215 2.05909 R13 2.67828 -0.00512 0.00000 -0.01304 -0.01304 2.66524 R14 2.61100 -0.00305 0.00000 -0.00476 -0.00476 2.60624 R15 2.05714 -0.00020 0.00000 0.00279 0.00279 2.05993 R16 2.04428 -0.00003 0.00000 0.00042 0.00042 2.04470 R17 2.03340 0.00533 0.00000 0.01767 0.01764 2.05104 A1 2.10400 -0.00016 0.00000 0.01352 0.01352 2.11751 A2 2.10312 0.00027 0.00000 0.00048 0.00047 2.10359 A3 1.70059 0.00279 0.00000 0.00310 0.00312 1.70370 A4 1.98408 -0.00009 0.00000 -0.00874 -0.00881 1.97528 A5 2.09923 -0.00239 0.00000 -0.00728 -0.00727 2.09196 A6 2.09710 0.00143 0.00000 0.01090 0.01090 2.10801 A7 2.11281 -0.00024 0.00000 -0.00421 -0.00421 2.10860 A8 2.00185 -0.00080 0.00000 -0.00836 -0.00836 1.99349 A9 1.05009 0.00275 0.00000 0.00767 0.00766 1.05775 A10 2.10765 0.00098 0.00000 0.00738 0.00738 2.11504 A11 2.13176 -0.00045 0.00000 -0.00777 -0.00777 2.12399 A12 1.97906 -0.00008 0.00000 -0.00094 -0.00094 1.97812 A13 2.08705 0.00238 0.00000 0.01412 0.01407 2.10112 A14 2.12374 -0.00333 0.00000 -0.01915 -0.01920 2.10454 A15 2.06133 0.00089 0.00000 0.00267 0.00263 2.06396 A16 2.09928 0.00132 0.00000 0.00932 0.00927 2.10855 A17 2.06721 -0.00052 0.00000 0.00082 0.00077 2.06798 A18 2.10378 -0.00082 0.00000 -0.01296 -0.01300 2.09077 A19 1.61763 -0.00076 0.00000 -0.01485 -0.01466 1.60296 A20 1.49336 0.00001 0.00000 -0.00419 -0.00421 1.48915 A21 1.96241 -0.00119 0.00000 -0.00329 -0.00327 1.95914 A22 2.10974 -0.00172 0.00000 0.01013 0.01004 2.11978 A23 2.10636 0.00302 0.00000 0.02006 0.01996 2.12632 A24 1.99230 -0.00076 0.00000 -0.02084 -0.02098 1.97133 A25 1.14462 0.00078 0.00000 0.00253 0.00252 1.14714 A26 1.43489 0.00029 0.00000 -0.00225 -0.00229 1.43260 D1 2.71091 0.00067 0.00000 0.00745 0.00748 2.71839 D2 -0.01271 -0.00026 0.00000 0.01401 0.01404 0.00133 D3 0.04513 0.00066 0.00000 -0.00304 -0.00306 0.04208 D4 -2.67849 -0.00027 0.00000 0.00351 0.00350 -2.67498 D5 -2.25584 0.00118 0.00000 0.00367 0.00365 -2.25219 D6 1.30373 0.00025 0.00000 0.01023 0.01021 1.31394 D7 -1.99236 -0.00201 0.00000 0.00318 0.00316 -1.98920 D8 1.59455 -0.00199 0.00000 -0.01218 -0.01211 1.58244 D9 0.12276 0.00012 0.00000 0.00094 0.00093 0.12369 D10 2.03704 0.00141 0.00000 -0.00193 -0.00192 2.03512 D11 -0.26648 0.00020 0.00000 -0.00028 -0.00027 -0.26675 D12 1.93120 0.00265 0.00000 0.01294 0.01298 1.94418 D13 -2.24402 0.00098 0.00000 0.02399 0.02408 -2.21994 D14 -0.24864 0.00003 0.00000 -0.00074 -0.00073 -0.24938 D15 0.01124 -0.00105 0.00000 -0.01047 -0.01044 0.00079 D16 2.99047 -0.00145 0.00000 -0.02734 -0.02737 2.96309 D17 2.74903 0.00029 0.00000 -0.01460 -0.01456 2.73446 D18 -0.55493 -0.00011 0.00000 -0.03147 -0.03150 -0.58642 D19 -0.01706 -0.00081 0.00000 -0.00942 -0.00949 -0.02656 D20 -2.98760 -0.00058 0.00000 0.01037 0.01037 -2.97723 D21 2.96447 -0.00106 0.00000 -0.02498 -0.02499 2.93948 D22 -0.00607 -0.00083 0.00000 -0.00519 -0.00512 -0.01119 D23 -1.47580 -0.00046 0.00000 0.01513 0.01509 -1.46071 D24 -2.98434 0.00000 0.00000 0.02877 0.02889 -2.95546 D25 0.58670 -0.00133 0.00000 0.00819 0.00802 0.59472 D26 1.49113 -0.00066 0.00000 -0.00366 -0.00364 1.48749 D27 -0.01741 -0.00020 0.00000 0.00998 0.01016 -0.00726 D28 -2.72956 -0.00153 0.00000 -0.01060 -0.01071 -2.74026 D29 0.10982 0.00014 0.00000 0.00107 0.00107 0.11089 D30 -0.28750 0.00032 0.00000 -0.00152 -0.00150 -0.28900 D31 -1.76981 0.00016 0.00000 0.01066 0.01060 -1.75921 D32 -2.16713 0.00034 0.00000 0.00806 0.00803 -2.15911 D33 1.77418 -0.00078 0.00000 -0.01503 -0.01488 1.75930 D34 1.37686 -0.00060 0.00000 -0.01762 -0.01746 1.35941 Item Value Threshold Converged? Maximum Force 0.005334 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.094514 0.001800 NO RMS Displacement 0.024370 0.001200 NO Predicted change in Energy=-3.499192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320940 -0.628328 0.224296 2 6 0 -0.489467 -1.983198 0.428872 3 1 0 0.665974 -0.190857 0.133975 4 1 0 -1.073044 0.079179 0.564164 5 1 0 -1.388338 -2.365330 0.894822 6 1 0 0.365497 -2.643145 0.505388 7 6 0 -1.048341 -2.949854 -1.369832 8 6 0 -2.104669 -2.154662 -1.759378 9 1 0 -1.206831 -3.963469 -1.028029 10 1 0 -0.037191 -2.767435 -1.720817 11 1 0 -3.124102 -2.538125 -1.727929 12 6 0 -1.916455 -0.777231 -1.996937 13 6 0 -0.681287 -0.191295 -1.814924 14 1 0 -2.795557 -0.151226 -2.150398 15 1 0 -0.559026 0.883715 -1.827010 16 1 0 0.241233 -0.724482 -2.021526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380553 0.000000 3 H 1.083299 2.152788 0.000000 4 H 1.087077 2.147618 1.811674 0.000000 5 H 2.146187 1.082175 3.086652 2.486839 0.000000 6 H 2.147020 1.082750 2.498390 3.079594 1.817905 7 C 2.908580 2.117096 3.579438 3.593882 2.363456 8 C 3.073491 2.725199 3.888159 3.384249 2.757225 9 H 3.671006 2.560985 4.369240 4.346951 2.506861 10 H 2.905126 2.332540 3.251684 3.794382 2.971339 11 H 3.913595 3.449787 4.831255 4.038664 3.149850 12 C 2.738926 3.061895 3.399053 2.829137 3.341144 13 C 2.116427 2.877903 2.369244 2.426249 3.545288 14 H 3.462734 3.914946 4.147545 3.223195 4.019439 15 H 2.559456 3.648703 2.549665 2.574725 4.318846 16 H 2.317111 2.850042 2.260829 3.009815 3.721958 6 7 8 9 10 6 H 0.000000 7 C 2.368430 0.000000 8 C 3.386665 1.378371 0.000000 9 H 2.562585 1.081372 2.147735 0.000000 10 H 2.265744 1.085767 2.156721 1.810666 0.000000 11 H 4.144398 2.146285 1.089622 2.489457 3.095424 12 C 3.866597 2.422225 1.410382 3.405065 2.751143 13 C 3.534285 2.818241 2.425678 3.889048 2.657106 14 H 4.822356 3.390334 2.154989 4.279832 3.825921 15 H 4.328229 3.891619 3.409594 4.955121 3.689781 16 H 3.175217 2.653297 2.759963 3.684422 2.083651 11 12 13 14 15 11 H 0.000000 12 C 2.152098 0.000000 13 C 3.388587 1.379162 0.000000 14 H 2.446162 1.090070 2.141094 0.000000 15 H 4.277666 2.151797 1.082008 2.485509 0.000000 16 H 3.834186 2.158473 1.085365 3.093109 1.806807 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 1.510257 -0.596091 -0.258338 2 6 0 1.407918 0.780589 -0.243986 3 1 0 2.070131 -1.127174 0.501945 4 1 0 1.429344 -1.146091 -1.192516 5 1 0 1.207328 1.330521 -1.154174 6 1 0 1.888476 1.364434 0.530956 7 6 0 -0.479665 1.384980 0.500219 8 6 0 -1.312193 0.620143 -0.288341 9 1 0 -0.424028 2.458128 0.379297 10 1 0 -0.145903 1.044157 1.475582 11 1 0 -1.931595 1.088920 -1.052452 12 6 0 -1.221951 -0.787263 -0.272792 13 6 0 -0.280166 -1.426184 0.506251 14 1 0 -1.782475 -1.352443 -1.017531 15 1 0 -0.085345 -2.485354 0.401629 16 1 0 0.028867 -1.032142 1.469188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4176108 3.8390717 2.4426062 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 143.9634157718 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998597 -0.003639 -0.002261 0.052770 Ang= -6.07 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) = 0.113118337265 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0054 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 -0.000854289 0.001834507 0.001565857 2 6 0.000394616 -0.000535859 0.000755564 3 1 0.000117367 -0.000786678 -0.000358877 4 1 0.000012849 -0.001321247 -0.003176395 5 1 -0.000422912 0.000097174 0.000812834 6 1 0.000047681 -0.000217903 -0.000375180 7 6 0.000991457 -0.000737100 0.000142868 8 6 -0.000281854 0.000027271 -0.000510393 9 1 -0.000244041 -0.000379946 -0.000357519 10 1 -0.000003989 0.000069605 0.000056069 11 1 0.000041271 -0.000235809 0.000052384 12 6 -0.000363015 0.002300492 0.001614887 13 6 0.001606477 0.000648000 0.000906238 14 1 -0.000242707 -0.000353635 -0.000032054 15 1 -0.000886141 -0.000035017 -0.000512130 16 1 0.000087232 -0.000373855 -0.000584152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176395 RMS 0.000878689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001760134 RMS 0.000614043 Search for a saddle point. Step number 15 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17531 0.00461 0.00765 0.01607 0.01974 Eigenvalues --- 0.02331 0.02439 0.02611 0.03149 0.04183 Eigenvalues --- 0.04990 0.05279 0.06575 0.06788 0.07369 Eigenvalues --- 0.09135 0.09420 0.10032 0.10667 0.11543 Eigenvalues --- 0.11988 0.12101 0.13434 0.15845 0.18306 Eigenvalues --- 0.19678 0.21494 0.25194 0.25638 0.26597 Eigenvalues --- 0.26856 0.27600 0.27870 0.28268 0.28570 Eigenvalues --- 0.34754 0.38006 0.42462 0.78808 0.80723 Eigenvalues --- 0.89271 1.90565 Eigenvectors required to have negative eigenvalues: D18 R8 R4 D5 D1 1 0.30300 0.29901 0.29246 0.27176 0.24786 R13 R1 R7 R9 D17 1 0.19513 -0.19408 0.18103 -0.17882 0.17783 RFO step: Lambda0=1.117217720D-06 Lambda=-1.62318753D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00882841 RMS(Int)= 0.00004713 Iteration 2 RMS(Cart)= 0.00009394 RMS(Int)= 0.00001421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60887 0.00082 0.00000 0.00092 0.00092 2.60978 R2 2.04714 0.00004 0.00000 -0.00099 -0.00099 2.04615 R3 2.05428 -0.00129 0.00000 0.00004 0.00004 2.05432 R4 4.37870 0.00126 0.00000 -0.00541 -0.00544 4.37326 R5 2.04502 0.00067 0.00000 0.00132 0.00132 2.04634 R6 2.04610 0.00014 0.00000 0.00008 0.00008 2.04618 R7 4.27235 -0.00029 0.00000 -0.01235 -0.01231 4.26004 R8 4.58495 -0.00176 0.00000 -0.02632 -0.02633 4.55862 R9 2.60474 0.00113 0.00000 0.00065 0.00065 2.60539 R10 2.04350 0.00028 0.00000 0.00048 0.00048 2.04398 R11 2.05180 -0.00001 0.00000 -0.00030 -0.00030 2.05150 R12 2.05909 0.00005 0.00000 0.00053 0.00053 2.05962 R13 2.66524 0.00106 0.00000 0.00243 0.00243 2.66767 R14 2.60624 -0.00033 0.00000 0.00139 0.00139 2.60762 R15 2.05993 0.00000 0.00000 -0.00106 -0.00106 2.05887 R16 2.04470 -0.00013 0.00000 0.00003 0.00003 2.04473 R17 2.05104 0.00010 0.00000 -0.00404 -0.00404 2.04700 A1 2.11751 -0.00045 0.00000 -0.00680 -0.00682 2.11070 A2 2.10359 -0.00088 0.00000 0.00165 0.00163 2.10522 A3 1.70370 0.00172 0.00000 0.00471 0.00470 1.70840 A4 1.97528 0.00123 0.00000 0.00917 0.00917 1.98444 A5 2.09196 -0.00088 0.00000 -0.01224 -0.01221 2.07975 A6 2.10801 -0.00050 0.00000 0.00028 0.00027 2.10828 A7 2.10860 0.00031 0.00000 0.00184 0.00184 2.11044 A8 1.99349 0.00014 0.00000 0.00003 0.00003 1.99352 A9 1.05775 0.00091 0.00000 0.00872 0.00870 1.06646 A10 2.11504 -0.00037 0.00000 -0.00233 -0.00233 2.11270 A11 2.12399 0.00009 0.00000 -0.00106 -0.00107 2.12293 A12 1.97812 0.00015 0.00000 0.00174 0.00173 1.97985 A13 2.10112 -0.00062 0.00000 -0.00411 -0.00411 2.09701 A14 2.10454 0.00084 0.00000 0.00602 0.00602 2.11056 A15 2.06396 -0.00014 0.00000 -0.00200 -0.00200 2.06196 A16 2.10855 -0.00035 0.00000 -0.00506 -0.00506 2.10349 A17 2.06798 -0.00009 0.00000 -0.00027 -0.00028 2.06771 A18 2.09077 0.00055 0.00000 0.00654 0.00653 2.09731 A19 1.60296 -0.00040 0.00000 -0.00311 -0.00310 1.59987 A20 1.48915 -0.00028 0.00000 -0.00046 -0.00048 1.48867 A21 1.95914 0.00041 0.00000 0.00365 0.00364 1.96278 A22 2.11978 -0.00063 0.00000 -0.00250 -0.00250 2.11728 A23 2.12632 -0.00001 0.00000 -0.00181 -0.00181 2.12452 A24 1.97133 0.00071 0.00000 0.00426 0.00426 1.97558 A25 1.14714 -0.00037 0.00000 -0.00030 -0.00030 1.14684 A26 1.43260 -0.00010 0.00000 0.00351 0.00352 1.43612 D1 2.71839 -0.00040 0.00000 0.00715 0.00715 2.72554 D2 0.00133 -0.00028 0.00000 0.00119 0.00119 0.00253 D3 0.04208 -0.00044 0.00000 -0.00536 -0.00535 0.03672 D4 -2.67498 -0.00032 0.00000 -0.01132 -0.01131 -2.68630 D5 -2.25219 -0.00019 0.00000 0.00582 0.00581 -2.24638 D6 1.31394 -0.00007 0.00000 -0.00014 -0.00015 1.31379 D7 -1.98920 -0.00105 0.00000 0.00310 0.00310 -1.98610 D8 1.58244 -0.00073 0.00000 -0.00463 -0.00472 1.57772 D9 0.12369 -0.00021 0.00000 -0.00058 -0.00057 0.12313 D10 2.03512 0.00012 0.00000 -0.00117 -0.00118 2.03394 D11 -0.26675 0.00039 0.00000 0.00092 0.00092 -0.26583 D12 1.94418 0.00011 0.00000 -0.00364 -0.00364 1.94055 D13 -2.21994 -0.00049 0.00000 -0.00591 -0.00590 -2.22585 D14 -0.24938 0.00020 0.00000 -0.00118 -0.00117 -0.25055 D15 0.00079 0.00014 0.00000 0.00234 0.00234 0.00314 D16 2.96309 0.00068 0.00000 0.00155 0.00155 2.96464 D17 2.73446 -0.00022 0.00000 -0.00217 -0.00217 2.73230 D18 -0.58642 0.00032 0.00000 -0.00296 -0.00296 -0.58939 D19 -0.02656 -0.00014 0.00000 0.01455 0.01454 -0.01202 D20 -2.97723 -0.00082 0.00000 0.00657 0.00658 -2.97065 D21 2.93948 0.00034 0.00000 0.01353 0.01352 2.95301 D22 -0.01119 -0.00035 0.00000 0.00556 0.00556 -0.00563 D23 -1.46071 -0.00125 0.00000 -0.01429 -0.01429 -1.47500 D24 -2.95546 -0.00069 0.00000 -0.01188 -0.01189 -2.96735 D25 0.59472 -0.00105 0.00000 -0.01268 -0.01269 0.58203 D26 1.48749 -0.00063 0.00000 -0.00697 -0.00696 1.48053 D27 -0.00726 -0.00007 0.00000 -0.00456 -0.00456 -0.01182 D28 -2.74026 -0.00042 0.00000 -0.00536 -0.00536 -2.74562 D29 0.11089 -0.00011 0.00000 0.00122 0.00121 0.11210 D30 -0.28900 0.00015 0.00000 0.00345 0.00348 -0.28553 D31 -1.75921 0.00012 0.00000 0.00364 0.00364 -1.75558 D32 -2.15911 0.00038 0.00000 0.00588 0.00590 -2.15321 D33 1.75930 0.00006 0.00000 0.00423 0.00423 1.76353 D34 1.35941 0.00032 0.00000 0.00647 0.00649 1.36590 Item Value Threshold Converged? Maximum Force 0.001760 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.028452 0.001800 NO RMS Displacement 0.008835 0.001200 NO Predicted change in Energy=-8.078825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318644 -0.627171 0.222233 2 6 0 -0.495238 -1.980603 0.432712 3 1 0 0.673213 -0.203460 0.126884 4 1 0 -1.069061 0.086998 0.551816 5 1 0 -1.397885 -2.356127 0.898363 6 1 0 0.354531 -2.647284 0.509305 7 6 0 -1.042639 -2.951550 -1.370308 8 6 0 -2.098498 -2.154934 -1.759426 9 1 0 -1.203675 -3.968201 -1.038038 10 1 0 -0.031042 -2.765986 -1.717849 11 1 0 -3.116322 -2.543830 -1.733343 12 6 0 -1.919205 -0.773574 -1.988568 13 6 0 -0.681650 -0.188940 -1.813145 14 1 0 -2.802261 -0.152529 -2.135342 15 1 0 -0.560420 0.886168 -1.828187 16 1 0 0.236253 -0.724717 -2.022370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381038 0.000000 3 H 1.082775 2.148731 0.000000 4 H 1.087101 2.149054 1.816715 0.000000 5 H 2.147371 1.082876 3.085223 2.489394 0.000000 6 H 2.148588 1.082791 2.494009 3.082973 1.818544 7 C 2.909139 2.119733 3.568995 3.595557 2.372255 8 C 3.070653 2.721452 3.879277 3.380508 2.755935 9 H 3.678864 2.572068 4.364977 4.357796 2.527083 10 H 2.901924 2.336069 3.235051 3.790565 2.980069 11 H 3.914698 3.446608 4.826837 4.041594 3.148672 12 C 2.733289 3.057319 3.394230 2.813694 3.333259 13 C 2.113428 2.879006 2.366342 2.412316 3.544286 14 H 3.457137 3.906291 4.147189 3.206582 4.003933 15 H 2.559857 3.651614 2.555669 2.561601 4.318321 16 H 2.314232 2.853027 2.254315 2.998193 3.723250 6 7 8 9 10 6 H 0.000000 7 C 2.361695 0.000000 8 C 3.377410 1.378712 0.000000 9 H 2.562635 1.081626 2.146868 0.000000 10 H 2.263398 1.085609 2.156267 1.811776 0.000000 11 H 4.133642 2.144340 1.089902 2.484049 3.093307 12 C 3.862646 2.427796 1.411668 3.408977 2.758288 13 C 3.537075 2.821069 2.423937 3.893084 2.659612 14 H 4.814903 3.393532 2.155509 4.280058 3.831985 15 H 4.334315 3.894902 3.408623 4.960141 3.691970 16 H 3.181137 2.649440 2.750586 3.682728 2.081095 11 12 13 14 15 11 H 0.000000 12 C 2.152216 0.000000 13 C 3.388141 1.379895 0.000000 14 H 2.445109 1.089508 2.145256 0.000000 15 H 4.278611 2.150990 1.082026 2.489796 0.000000 16 H 3.825241 2.156277 1.083226 3.093982 1.807580 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 1.512359 -0.588808 -0.252862 2 6 0 1.401979 0.787811 -0.251787 3 1 0 2.071998 -1.102926 0.518428 4 1 0 1.428951 -1.150255 -1.180013 5 1 0 1.197096 1.328286 -1.167501 6 1 0 1.874694 1.383266 0.519194 7 6 0 -0.486941 1.384904 0.502352 8 6 0 -1.313583 0.611991 -0.285123 9 1 0 -0.447145 2.459175 0.382889 10 1 0 -0.148350 1.045948 1.476525 11 1 0 -1.939339 1.079311 -1.045338 12 6 0 -1.212935 -0.796071 -0.278975 13 6 0 -0.271893 -1.427951 0.507969 14 1 0 -1.767208 -1.359675 -1.028748 15 1 0 -0.073643 -2.486826 0.406679 16 1 0 0.029028 -1.027559 1.468444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4083805 3.8474197 2.4454822 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 143.9776387444 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000777 0.000157 -0.002951 Ang= 0.35 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) = 0.113006453712 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0054 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 -0.000999278 0.000612111 0.001554346 2 6 0.000121268 -0.000330909 0.000712367 3 1 0.000188392 -0.000064580 -0.000068665 4 1 0.000503375 -0.001379165 -0.002504746 5 1 -0.000101057 0.000195537 0.000445632 6 1 0.000077817 0.000011882 -0.000013638 7 6 0.000278220 0.000157597 -0.000799305 8 6 -0.000855934 0.000268499 -0.000215038 9 1 -0.000022846 -0.000100640 -0.000085771 10 1 0.000096835 0.000021405 0.000303874 11 1 -0.000037320 -0.000103109 0.000140543 12 6 0.001005768 0.000557380 0.001168811 13 6 -0.000714657 0.000967410 0.000636408 14 1 -0.000002093 -0.000141355 -0.000001846 15 1 -0.000624518 -0.000036543 -0.000313450 16 1 0.001086027 -0.000635521 -0.000959520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002504746 RMS 0.000683825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001659330 RMS 0.000515095 Search for a saddle point. Step number 16 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17274 0.00432 0.00939 0.01552 0.02009 Eigenvalues --- 0.02242 0.02464 0.02701 0.02977 0.04152 Eigenvalues --- 0.04217 0.05207 0.06390 0.06616 0.07505 Eigenvalues --- 0.09151 0.09392 0.10051 0.10592 0.11550 Eigenvalues --- 0.11981 0.12100 0.13466 0.15315 0.18309 Eigenvalues --- 0.19775 0.21051 0.25186 0.25586 0.25885 Eigenvalues --- 0.26785 0.27601 0.27863 0.28246 0.28517 Eigenvalues --- 0.34690 0.37650 0.42448 0.78779 0.80593 Eigenvalues --- 0.89018 1.89788 Eigenvectors required to have negative eigenvalues: R4 D18 D5 D1 R8 1 0.28777 0.28431 0.28424 0.26465 0.26462 R13 R1 D4 R9 R14 1 0.19599 -0.19549 -0.18426 -0.17859 -0.17383 RFO step: Lambda0=3.731519954D-06 Lambda=-2.48417938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01880538 RMS(Int)= 0.00024081 Iteration 2 RMS(Cart)= 0.00029186 RMS(Int)= 0.00010354 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 0.00028 0.00000 0.00005 0.00005 2.60983 R2 2.04615 0.00015 0.00000 0.00003 0.00011 2.04626 R3 2.05432 -0.00125 0.00000 -0.00777 -0.00765 2.04667 R4 4.37326 0.00137 0.00000 -0.01922 -0.01913 4.35413 R5 2.04634 0.00021 0.00000 0.00212 0.00212 2.04846 R6 2.04618 0.00005 0.00000 -0.00030 -0.00030 2.04587 R7 4.26004 0.00010 0.00000 -0.05439 -0.05435 4.20569 R8 4.55862 -0.00139 0.00000 -0.08741 -0.08757 4.47105 R9 2.60539 0.00006 0.00000 0.00213 0.00213 2.60752 R10 2.04398 0.00007 0.00000 0.00153 0.00153 2.04551 R11 2.05150 0.00000 0.00000 -0.00065 -0.00065 2.05086 R12 2.05962 0.00008 0.00000 -0.00012 -0.00012 2.05950 R13 2.66767 -0.00028 0.00000 -0.00314 -0.00314 2.66452 R14 2.60762 -0.00076 0.00000 -0.00120 -0.00120 2.60642 R15 2.05887 -0.00008 0.00000 0.00093 0.00093 2.05980 R16 2.04473 -0.00010 0.00000 -0.00047 -0.00047 2.04426 R17 2.04700 0.00116 0.00000 0.00335 0.00322 2.05023 A1 2.11070 -0.00011 0.00000 0.00483 0.00453 2.11523 A2 2.10522 -0.00058 0.00000 0.00376 0.00351 2.10872 A3 1.70840 0.00166 0.00000 0.02115 0.02105 1.72945 A4 1.98444 0.00055 0.00000 0.00936 0.00892 1.99337 A5 2.07975 -0.00086 0.00000 -0.04510 -0.04486 2.03489 A6 2.10828 -0.00034 0.00000 -0.01078 -0.01086 2.09742 A7 2.11044 0.00005 0.00000 -0.00159 -0.00166 2.10877 A8 1.99352 0.00019 0.00000 0.00471 0.00462 1.99814 A9 1.06646 0.00114 0.00000 0.03797 0.03798 1.10443 A10 2.11270 -0.00013 0.00000 -0.00378 -0.00378 2.10892 A11 2.12293 0.00028 0.00000 0.00729 0.00729 2.13022 A12 1.97985 -0.00009 0.00000 -0.00310 -0.00310 1.97675 A13 2.09701 0.00012 0.00000 -0.00196 -0.00196 2.09505 A14 2.11056 -0.00042 0.00000 -0.00450 -0.00450 2.10606 A15 2.06196 0.00034 0.00000 0.00636 0.00636 2.06832 A16 2.10349 0.00069 0.00000 0.00569 0.00569 2.10918 A17 2.06771 -0.00035 0.00000 -0.00226 -0.00227 2.06544 A18 2.09731 -0.00027 0.00000 -0.00418 -0.00418 2.09312 A19 1.59987 -0.00017 0.00000 -0.00262 -0.00247 1.59740 A20 1.48867 -0.00004 0.00000 -0.00165 -0.00168 1.48699 A21 1.96278 -0.00019 0.00000 -0.00411 -0.00427 1.95851 A22 2.11728 -0.00083 0.00000 -0.00513 -0.00516 2.11212 A23 2.12452 0.00055 0.00000 0.00421 0.00419 2.12871 A24 1.97558 0.00035 0.00000 0.00363 0.00366 1.97924 A25 1.14684 -0.00006 0.00000 0.00830 0.00814 1.15498 A26 1.43612 -0.00002 0.00000 0.01574 0.01581 1.45193 D1 2.72554 -0.00042 0.00000 0.01652 0.01656 2.74210 D2 0.00253 -0.00017 0.00000 0.03698 0.03700 0.03952 D3 0.03672 -0.00018 0.00000 -0.03222 -0.03221 0.00451 D4 -2.68630 0.00007 0.00000 -0.01176 -0.01177 -2.69807 D5 -2.24638 -0.00011 0.00000 0.00714 0.00713 -2.23925 D6 1.31379 0.00014 0.00000 0.02760 0.02756 1.34135 D7 -1.98610 -0.00118 0.00000 0.01414 0.01408 -1.97202 D8 1.57772 -0.00082 0.00000 -0.03033 -0.03054 1.54719 D9 0.12313 -0.00009 0.00000 0.00426 0.00431 0.12744 D10 2.03394 0.00034 0.00000 -0.01579 -0.01591 2.01803 D11 -0.26583 0.00026 0.00000 -0.00839 -0.00821 -0.27403 D12 1.94055 0.00062 0.00000 -0.01126 -0.01117 1.92937 D13 -2.22585 -0.00020 0.00000 -0.01617 -0.01612 -2.24197 D14 -0.25055 0.00015 0.00000 -0.01327 -0.01321 -0.26376 D15 0.00314 -0.00007 0.00000 -0.00125 -0.00125 0.00189 D16 2.96464 0.00023 0.00000 -0.00119 -0.00119 2.96345 D17 2.73230 0.00010 0.00000 -0.00077 -0.00077 2.73153 D18 -0.58939 0.00040 0.00000 -0.00072 -0.00071 -0.59010 D19 -0.01202 -0.00021 0.00000 0.01693 0.01693 0.00491 D20 -2.97065 -0.00056 0.00000 0.02205 0.02205 -2.94860 D21 2.95301 0.00007 0.00000 0.01617 0.01617 2.96918 D22 -0.00563 -0.00028 0.00000 0.02129 0.02129 0.01566 D23 -1.47500 -0.00059 0.00000 -0.00739 -0.00733 -1.48233 D24 -2.96735 -0.00045 0.00000 -0.00396 -0.00398 -2.97133 D25 0.58203 -0.00075 0.00000 -0.01281 -0.01285 0.56918 D26 1.48053 -0.00024 0.00000 -0.01237 -0.01231 1.46822 D27 -0.01182 -0.00010 0.00000 -0.00894 -0.00896 -0.02077 D28 -2.74562 -0.00040 0.00000 -0.01779 -0.01783 -2.76345 D29 0.11210 -0.00010 0.00000 0.00784 0.00784 0.11994 D30 -0.28553 0.00001 0.00000 0.01020 0.01043 -0.27509 D31 -1.75558 -0.00007 0.00000 0.01189 0.01184 -1.74374 D32 -2.15321 0.00004 0.00000 0.01425 0.01443 -2.13878 D33 1.76353 -0.00008 0.00000 0.00563 0.00551 1.76904 D34 1.36590 0.00003 0.00000 0.00799 0.00811 1.37400 Item Value Threshold Converged? Maximum Force 0.001659 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.080381 0.001800 NO RMS Displacement 0.018777 0.001200 NO Predicted change in Energy=-1.253448D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308324 -0.639799 0.215947 2 6 0 -0.501575 -1.989466 0.435934 3 1 0 0.686282 -0.226576 0.103999 4 1 0 -1.059320 0.083360 0.509280 5 1 0 -1.414539 -2.340043 0.903526 6 1 0 0.341331 -2.661185 0.537871 7 6 0 -1.036497 -2.944802 -1.368852 8 6 0 -2.096652 -2.154016 -1.762156 9 1 0 -1.196048 -3.964533 -1.042722 10 1 0 -0.021641 -2.755774 -1.703724 11 1 0 -3.110627 -2.553168 -1.745445 12 6 0 -1.920946 -0.772160 -1.980592 13 6 0 -0.686287 -0.180900 -1.812110 14 1 0 -2.807845 -0.151850 -2.109914 15 1 0 -0.577236 0.895289 -1.824803 16 1 0 0.237379 -0.710121 -2.021502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381065 0.000000 3 H 1.082833 2.151503 0.000000 4 H 1.083051 2.147805 1.818637 0.000000 5 H 2.141800 1.083998 3.085358 2.480826 0.000000 6 H 2.147484 1.082630 2.496909 3.081423 1.822063 7 C 2.890477 2.110938 3.539210 3.563378 2.381670 8 C 3.066572 2.720836 3.865525 3.352810 2.757852 9 H 3.664173 2.563125 4.339408 4.337378 2.544521 10 H 2.871354 2.322865 3.188394 3.746311 2.985088 11 H 3.919304 3.447221 4.821825 4.030252 3.152648 12 C 2.728160 3.055494 3.382428 2.770159 3.321573 13 C 2.113400 2.891147 2.357437 2.365975 3.544987 14 H 3.448961 3.895774 4.137139 3.157980 3.976219 15 H 2.567776 3.665851 2.564242 2.517852 4.314190 16 H 2.304108 2.867362 2.225553 2.952270 3.733801 6 7 8 9 10 6 H 0.000000 7 C 2.369481 0.000000 8 C 3.389853 1.379840 0.000000 9 H 2.561353 1.082437 2.146309 0.000000 10 H 2.272761 1.085267 2.161296 1.810319 0.000000 11 H 4.140195 2.144112 1.089838 2.480198 3.095905 12 C 3.876721 2.424221 1.410005 3.405337 2.760206 13 C 3.567944 2.821042 2.425864 3.894572 2.661480 14 H 4.819215 3.389311 2.152999 4.274733 3.835146 15 H 4.367436 3.894240 3.407465 4.961094 3.695079 16 H 3.219914 2.653772 2.756772 3.688349 2.086329 11 12 13 14 15 11 H 0.000000 12 C 2.154675 0.000000 13 C 3.392569 1.379259 0.000000 14 H 2.447620 1.090000 2.142554 0.000000 15 H 4.279746 2.147141 1.081775 2.480605 0.000000 16 H 3.831732 2.159603 1.084933 3.097236 1.810975 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 1.472959 -0.667512 -0.246315 2 6 0 1.442726 0.713129 -0.262274 3 1 0 1.991826 -1.208121 0.535379 4 1 0 1.323372 -1.236378 -1.155719 5 1 0 1.263680 1.243485 -1.190561 6 1 0 1.969392 1.288251 0.488689 7 6 0 -0.397224 1.402961 0.508944 8 6 0 -1.277953 0.687283 -0.275963 9 1 0 -0.298571 2.474967 0.396075 10 1 0 -0.062781 1.041267 1.475965 11 1 0 -1.884183 1.200166 -1.022410 12 6 0 -1.254423 -0.722516 -0.281248 13 6 0 -0.356018 -1.417768 0.500960 14 1 0 -1.832548 -1.246830 -1.042146 15 1 0 -0.226526 -2.485593 0.385986 16 1 0 -0.024062 -1.044669 1.464122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4115143 3.8610464 2.4499344 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 144.0635123948 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999577 -0.001372 -0.001634 0.029019 Ang= -3.33 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) = 0.112963272153 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0054 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 -0.000409517 0.000906222 -0.000820022 2 6 -0.000445031 0.000321271 0.001226137 3 1 0.000263240 -0.000248175 0.001197666 4 1 -0.000106073 -0.000031851 0.000457852 5 1 0.000329691 -0.000569408 -0.000022142 6 1 -0.000209943 -0.000364397 -0.000322848 7 6 0.000231628 -0.000650163 0.000498751 8 6 0.000280171 -0.000853658 0.000263888 9 1 0.000011295 0.000002111 -0.000240274 10 1 -0.000089340 0.000191492 -0.000443229 11 1 -0.000010563 0.000253996 0.000153820 12 6 -0.000175719 0.001302016 0.000562930 13 6 0.000358462 -0.000061401 -0.000154275 14 1 -0.000075574 -0.000170836 -0.000562388 15 1 -0.000081014 0.000070672 -0.000182836 16 1 0.000128285 -0.000097892 -0.001613030 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613030 RMS 0.000524009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001018490 RMS 0.000342710 Search for a saddle point. Step number 17 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16982 0.00473 0.01297 0.01448 0.02031 Eigenvalues --- 0.02187 0.02512 0.02752 0.02909 0.04011 Eigenvalues --- 0.04201 0.05275 0.06469 0.06601 0.07504 Eigenvalues --- 0.09142 0.09421 0.10091 0.10607 0.11553 Eigenvalues --- 0.11998 0.12114 0.13451 0.15232 0.18333 Eigenvalues --- 0.19770 0.20998 0.25206 0.25514 0.25773 Eigenvalues --- 0.26786 0.27603 0.27863 0.28249 0.28504 Eigenvalues --- 0.34856 0.37663 0.42495 0.78843 0.80583 Eigenvalues --- 0.89036 1.89844 Eigenvectors required to have negative eigenvalues: R4 D5 D18 D1 R8 1 0.30333 0.28334 0.27884 0.26669 0.25409 R1 D4 R13 R9 R7 1 -0.19725 -0.19480 0.19420 -0.17855 0.17653 RFO step: Lambda0=1.671586074D-06 Lambda=-1.73224369D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01607938 RMS(Int)= 0.00018745 Iteration 2 RMS(Cart)= 0.00032653 RMS(Int)= 0.00005741 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60983 0.00078 0.00000 0.00163 0.00163 2.61147 R2 2.04626 0.00010 0.00000 -0.00258 -0.00257 2.04369 R3 2.04667 -0.00014 0.00000 0.00388 0.00382 2.05049 R4 4.35413 0.00078 0.00000 0.04636 0.04638 4.40051 R5 2.04846 -0.00010 0.00000 -0.00164 -0.00164 2.04682 R6 2.04587 0.00003 0.00000 0.00067 0.00067 2.04655 R7 4.20569 0.00074 0.00000 0.07554 0.07546 4.28115 R8 4.47105 0.00027 0.00000 0.02522 0.02530 4.49634 R9 2.60752 0.00033 0.00000 0.00087 0.00087 2.60839 R10 2.04551 -0.00008 0.00000 -0.00104 -0.00104 2.04447 R11 2.05086 0.00009 0.00000 0.00076 0.00076 2.05162 R12 2.05950 -0.00008 0.00000 -0.00060 -0.00060 2.05890 R13 2.66452 0.00102 0.00000 0.00176 0.00176 2.66629 R14 2.60642 -0.00021 0.00000 0.00145 0.00145 2.60787 R15 2.05980 0.00003 0.00000 -0.00111 -0.00111 2.05869 R16 2.04426 0.00006 0.00000 0.00013 0.00013 2.04439 R17 2.05023 -0.00005 0.00000 -0.00034 -0.00030 2.04993 A1 2.11523 -0.00023 0.00000 -0.00644 -0.00647 2.10876 A2 2.10872 -0.00034 0.00000 -0.00197 -0.00192 2.10680 A3 1.72945 0.00033 0.00000 -0.01613 -0.01602 1.71343 A4 1.99337 0.00043 0.00000 0.00398 0.00388 1.99724 A5 2.03489 0.00006 0.00000 0.01261 0.01244 2.04732 A6 2.09742 0.00071 0.00000 0.01121 0.01116 2.10859 A7 2.10877 0.00014 0.00000 0.00117 0.00113 2.10990 A8 1.99814 -0.00067 0.00000 -0.00668 -0.00673 1.99141 A9 1.10443 -0.00008 0.00000 -0.01159 -0.01171 1.09272 A10 2.10892 0.00018 0.00000 0.00176 0.00175 2.11067 A11 2.13022 -0.00062 0.00000 -0.00675 -0.00676 2.12346 A12 1.97675 0.00025 0.00000 0.00216 0.00215 1.97889 A13 2.09505 0.00010 0.00000 0.00374 0.00373 2.09879 A14 2.10606 0.00032 0.00000 -0.00192 -0.00192 2.10414 A15 2.06832 -0.00038 0.00000 -0.00233 -0.00233 2.06599 A16 2.10918 -0.00071 0.00000 -0.00573 -0.00573 2.10345 A17 2.06544 0.00025 0.00000 0.00000 0.00000 2.06543 A18 2.09312 0.00048 0.00000 0.00679 0.00679 2.09991 A19 1.59740 -0.00032 0.00000 -0.02375 -0.02369 1.57370 A20 1.48699 -0.00004 0.00000 0.00672 0.00660 1.49359 A21 1.95851 0.00033 0.00000 0.02703 0.02698 1.98550 A22 2.11212 0.00019 0.00000 -0.00248 -0.00248 2.10964 A23 2.12871 -0.00023 0.00000 -0.00269 -0.00262 2.12609 A24 1.97924 0.00009 0.00000 0.00209 0.00197 1.98121 A25 1.15498 -0.00030 0.00000 -0.02062 -0.02075 1.13423 A26 1.45193 -0.00015 0.00000 -0.03169 -0.03164 1.42029 D1 2.74210 -0.00015 0.00000 -0.01682 -0.01682 2.72528 D2 0.03952 -0.00049 0.00000 -0.03023 -0.03024 0.00928 D3 0.00451 0.00020 0.00000 -0.00471 -0.00472 -0.00021 D4 -2.69807 -0.00014 0.00000 -0.01812 -0.01814 -2.71621 D5 -2.23925 0.00006 0.00000 -0.00601 -0.00598 -2.24523 D6 1.34135 -0.00027 0.00000 -0.01942 -0.01940 1.32195 D7 -1.97202 -0.00025 0.00000 -0.00248 -0.00241 -1.97443 D8 1.54719 0.00021 0.00000 0.01102 0.01113 1.55831 D9 0.12744 -0.00002 0.00000 -0.01593 -0.01588 0.11155 D10 2.01803 -0.00015 0.00000 0.02506 0.02505 2.04308 D11 -0.27403 -0.00001 0.00000 0.03240 0.03245 -0.24158 D12 1.92937 -0.00036 0.00000 0.02275 0.02269 1.95207 D13 -2.24197 -0.00015 0.00000 0.02208 0.02202 -2.21995 D14 -0.26376 -0.00004 0.00000 0.02938 0.02961 -0.23415 D15 0.00189 0.00012 0.00000 0.00530 0.00530 0.00719 D16 2.96345 0.00036 0.00000 0.00173 0.00172 2.96517 D17 2.73153 -0.00038 0.00000 -0.00248 -0.00248 2.72905 D18 -0.59010 -0.00014 0.00000 -0.00605 -0.00605 -0.59615 D19 0.00491 -0.00052 0.00000 0.00389 0.00388 0.00880 D20 -2.94860 -0.00068 0.00000 -0.00332 -0.00332 -2.95192 D21 2.96918 -0.00023 0.00000 0.00099 0.00099 2.97017 D22 0.01566 -0.00039 0.00000 -0.00622 -0.00621 0.00945 D23 -1.48233 -0.00027 0.00000 -0.01282 -0.01287 -1.49521 D24 -2.97133 -0.00003 0.00000 -0.00644 -0.00644 -2.97777 D25 0.56918 -0.00018 0.00000 0.00244 0.00247 0.57165 D26 1.46822 -0.00014 0.00000 -0.00625 -0.00629 1.46193 D27 -0.02077 0.00010 0.00000 0.00013 0.00015 -0.02063 D28 -2.76345 -0.00005 0.00000 0.00902 0.00906 -2.75439 D29 0.11994 0.00000 0.00000 -0.01377 -0.01382 0.10612 D30 -0.27509 0.00018 0.00000 -0.01616 -0.01621 -0.29131 D31 -1.74374 0.00031 0.00000 -0.00148 -0.00146 -1.74520 D32 -2.13878 0.00049 0.00000 -0.00387 -0.00385 -2.14263 D33 1.76904 0.00015 0.00000 0.00765 0.00770 1.77674 D34 1.37400 0.00033 0.00000 0.00527 0.00531 1.37931 Item Value Threshold Converged? Maximum Force 0.001018 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.055052 0.001800 NO RMS Displacement 0.016149 0.001200 NO Predicted change in Energy=-8.740997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323517 -0.632722 0.219030 2 6 0 -0.499632 -1.986084 0.436108 3 1 0 0.667889 -0.210968 0.125105 4 1 0 -1.088453 0.079451 0.510689 5 1 0 -1.403431 -2.360426 0.901062 6 1 0 0.351162 -2.650233 0.525075 7 6 0 -1.036463 -2.944084 -1.368675 8 6 0 -2.097554 -2.150523 -1.755423 9 1 0 -1.194310 -3.963471 -1.042461 10 1 0 -0.026273 -2.755250 -1.718729 11 1 0 -3.113865 -2.542348 -1.730044 12 6 0 -1.917069 -0.768529 -1.975117 13 6 0 -0.674120 -0.190200 -1.816751 14 1 0 -2.801486 -0.145200 -2.101957 15 1 0 -0.555709 0.884990 -1.834941 16 1 0 0.240288 -0.730147 -2.038234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381929 0.000000 3 H 1.081473 2.147293 0.000000 4 H 1.085072 2.149118 1.821470 0.000000 5 H 2.148568 1.083129 3.084258 2.490904 0.000000 6 H 2.149233 1.082986 2.492048 3.086077 1.817677 7 C 2.893353 2.112627 3.550509 3.560403 2.372135 8 C 3.057677 2.717205 3.865997 3.335616 2.753684 9 H 3.666542 2.564918 4.348825 4.332286 2.527996 10 H 2.889357 2.336452 3.217912 3.759529 2.985926 11 H 3.902768 3.440328 4.814413 3.999626 3.143468 12 C 2.715167 3.050504 3.376954 2.754071 3.327216 13 C 2.112617 2.886350 2.360556 2.379361 3.553630 14 H 3.430013 3.889622 4.123190 3.132231 3.984960 15 H 2.564402 3.661130 2.557361 2.536669 4.328634 16 H 2.328649 2.871799 2.265486 2.986304 3.741535 6 7 8 9 10 6 H 0.000000 7 C 2.366038 0.000000 8 C 3.383281 1.380300 0.000000 9 H 2.563250 1.081888 2.147311 0.000000 10 H 2.277749 1.085670 2.158065 1.811476 0.000000 11 H 4.135650 2.146527 1.089522 2.485366 3.094943 12 C 3.864795 2.424103 1.410938 3.405859 2.754615 13 C 3.547832 2.813528 2.423384 3.886862 2.647412 14 H 4.807876 3.389213 2.153352 4.276066 3.828973 15 H 4.346250 3.887201 3.405576 4.954130 3.680374 16 H 3.204618 2.641953 2.750083 3.674781 2.067409 11 12 13 14 15 11 H 0.000000 12 C 2.153791 0.000000 13 C 3.390055 1.380024 0.000000 14 H 2.445858 1.089413 2.146871 0.000000 15 H 4.278062 2.146410 1.081844 2.485177 0.000000 16 H 3.824839 2.158621 1.084776 3.098163 1.812073 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 1.470906 -0.662412 -0.255720 2 6 0 1.439810 0.719167 -0.254749 3 1 0 2.003378 -1.205244 0.513299 4 1 0 1.317916 -1.219502 -1.174212 5 1 0 1.262529 1.270783 -1.169878 6 1 0 1.954797 1.286329 0.510739 7 6 0 -0.408492 1.400323 0.508793 8 6 0 -1.276923 0.678475 -0.284928 9 1 0 -0.314718 2.472456 0.398255 10 1 0 -0.090653 1.038041 1.481628 11 1 0 -1.877088 1.182862 -1.041535 12 6 0 -1.243194 -0.732059 -0.286506 13 6 0 -0.348058 -1.412552 0.513574 14 1 0 -1.811558 -1.262103 -1.049943 15 1 0 -0.210849 -2.480574 0.409222 16 1 0 -0.038052 -1.028697 1.479644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4074869 3.8679117 2.4608015 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 144.0997226181 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000325 0.001362 -0.002832 Ang= 0.36 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) = 0.112887736103 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0054 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 -0.001187556 -0.000042357 -0.000713049 2 6 -0.000057728 -0.000621172 -0.000209106 3 1 0.000597973 0.000507391 0.000591895 4 1 0.000761131 -0.000624779 -0.000073484 5 1 -0.000062078 0.000284420 0.000335059 6 1 0.000067982 0.000121929 0.000106138 7 6 -0.000161723 -0.000232103 -0.000092338 8 6 -0.000102878 0.000235471 0.000304271 9 1 -0.000000867 -0.000094638 -0.000126435 10 1 0.000063515 0.000050311 0.000275367 11 1 0.000047430 -0.000074168 0.000173716 12 6 0.000139099 -0.000505244 -0.000155254 13 6 -0.000699337 0.000817531 0.000653079 14 1 0.000140866 0.000126335 -0.000346411 15 1 0.000152070 0.000075572 -0.000103862 16 1 0.000302102 -0.000024498 -0.000619586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187556 RMS 0.000394438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616449 RMS 0.000226572 Search for a saddle point. Step number 18 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17054 0.00331 0.01307 0.01507 0.02030 Eigenvalues --- 0.02200 0.02563 0.02701 0.02951 0.04006 Eigenvalues --- 0.04252 0.05256 0.06450 0.06596 0.07756 Eigenvalues --- 0.09181 0.09393 0.10080 0.10724 0.11562 Eigenvalues --- 0.12015 0.12126 0.13454 0.15224 0.18372 Eigenvalues --- 0.19806 0.20982 0.25204 0.25515 0.25750 Eigenvalues --- 0.26787 0.27603 0.27863 0.28244 0.28505 Eigenvalues --- 0.34762 0.37569 0.42507 0.78824 0.80584 Eigenvalues --- 0.89093 1.89821 Eigenvectors required to have negative eigenvalues: R4 D18 D5 D1 R8 1 -0.29854 -0.28285 -0.28180 -0.26732 -0.25645 R1 R13 D4 R9 R14 1 0.19693 -0.19440 0.19158 0.17880 0.17335 RFO step: Lambda0=1.854253912D-07 Lambda=-3.83622330D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00627300 RMS(Int)= 0.00002611 Iteration 2 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000685 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61147 0.00025 0.00000 -0.00093 -0.00093 2.61054 R2 2.04369 0.00062 0.00000 0.00158 0.00159 2.04527 R3 2.05049 -0.00057 0.00000 -0.00032 -0.00032 2.05017 R4 4.40051 0.00003 0.00000 0.01721 0.01721 4.41772 R5 2.04682 0.00010 0.00000 0.00113 0.00113 2.04795 R6 2.04655 -0.00001 0.00000 -0.00038 -0.00038 2.04617 R7 4.28115 0.00028 0.00000 0.02681 0.02680 4.30795 R8 4.49634 -0.00029 0.00000 0.00518 0.00519 4.50153 R9 2.60839 0.00010 0.00000 -0.00091 -0.00091 2.60748 R10 2.04447 0.00005 0.00000 0.00037 0.00037 2.04484 R11 2.05162 -0.00002 0.00000 -0.00042 -0.00042 2.05119 R12 2.05890 -0.00001 0.00000 0.00033 0.00033 2.05923 R13 2.66629 0.00022 0.00000 -0.00057 -0.00057 2.66572 R14 2.60787 0.00009 0.00000 -0.00064 -0.00064 2.60723 R15 2.05869 0.00000 0.00000 0.00075 0.00075 2.05944 R16 2.04439 0.00009 0.00000 -0.00002 -0.00002 2.04437 R17 2.04993 0.00033 0.00000 0.00153 0.00153 2.05146 A1 2.10876 0.00018 0.00000 0.00359 0.00358 2.11234 A2 2.10680 -0.00021 0.00000 -0.00479 -0.00478 2.10202 A3 1.71343 0.00029 0.00000 0.00049 0.00049 1.71392 A4 1.99724 -0.00013 0.00000 -0.00048 -0.00049 1.99675 A5 2.04732 0.00008 0.00000 0.00062 0.00061 2.04793 A6 2.10859 -0.00039 0.00000 -0.00561 -0.00561 2.10298 A7 2.10990 -0.00001 0.00000 0.00033 0.00033 2.11023 A8 1.99141 0.00027 0.00000 0.00363 0.00363 1.99504 A9 1.09272 0.00011 0.00000 -0.00034 -0.00035 1.09237 A10 2.11067 -0.00008 0.00000 -0.00017 -0.00018 2.11049 A11 2.12346 0.00020 0.00000 0.00349 0.00348 2.12694 A12 1.97889 -0.00007 0.00000 -0.00104 -0.00105 1.97784 A13 2.09879 -0.00040 0.00000 -0.00258 -0.00258 2.09621 A14 2.10414 0.00049 0.00000 0.00289 0.00289 2.10703 A15 2.06599 -0.00009 0.00000 0.00007 0.00007 2.06607 A16 2.10345 0.00053 0.00000 0.00400 0.00400 2.10744 A17 2.06543 -0.00012 0.00000 -0.00019 -0.00019 2.06524 A18 2.09991 -0.00041 0.00000 -0.00422 -0.00422 2.09569 A19 1.57370 0.00007 0.00000 -0.00355 -0.00353 1.57017 A20 1.49359 0.00026 0.00000 -0.00129 -0.00127 1.49233 A21 1.98550 -0.00016 0.00000 0.00737 0.00736 1.99286 A22 2.10964 0.00018 0.00000 0.00778 0.00777 2.11741 A23 2.12609 -0.00009 0.00000 -0.00512 -0.00512 2.12097 A24 1.98121 -0.00014 0.00000 -0.00272 -0.00271 1.97851 A25 1.13423 -0.00004 0.00000 -0.00556 -0.00557 1.12866 A26 1.42029 0.00003 0.00000 -0.00951 -0.00951 1.41079 D1 2.72528 -0.00045 0.00000 -0.01261 -0.01261 2.71267 D2 0.00928 -0.00014 0.00000 -0.00894 -0.00894 0.00034 D3 -0.00021 0.00003 0.00000 -0.00775 -0.00775 -0.00796 D4 -2.71621 0.00033 0.00000 -0.00408 -0.00408 -2.72029 D5 -2.24523 -0.00020 0.00000 -0.00586 -0.00586 -2.25109 D6 1.32195 0.00011 0.00000 -0.00219 -0.00219 1.31976 D7 -1.97443 -0.00027 0.00000 -0.00209 -0.00208 -1.97651 D8 1.55831 0.00010 0.00000 0.00147 0.00146 1.55978 D9 0.11155 0.00005 0.00000 -0.00520 -0.00519 0.10636 D10 2.04308 -0.00005 0.00000 0.00535 0.00534 2.04843 D11 -0.24158 -0.00006 0.00000 0.01075 0.01074 -0.23084 D12 1.95207 -0.00015 0.00000 0.00421 0.00421 1.95628 D13 -2.21995 0.00002 0.00000 0.01238 0.01239 -2.20756 D14 -0.23415 -0.00004 0.00000 0.00963 0.00965 -0.22450 D15 0.00719 0.00012 0.00000 -0.00060 -0.00060 0.00659 D16 2.96517 0.00012 0.00000 0.00187 0.00187 2.96704 D17 2.72905 0.00023 0.00000 0.00563 0.00563 2.73469 D18 -0.59615 0.00024 0.00000 0.00810 0.00810 -0.58805 D19 0.00880 0.00008 0.00000 -0.00071 -0.00071 0.00809 D20 -2.95192 0.00011 0.00000 0.00231 0.00231 -2.94961 D21 2.97017 0.00005 0.00000 0.00144 0.00144 2.97160 D22 0.00945 0.00008 0.00000 0.00445 0.00445 0.01390 D23 -1.49521 0.00046 0.00000 0.00443 0.00442 -1.49079 D24 -2.97777 0.00012 0.00000 0.00845 0.00845 -2.96931 D25 0.57165 0.00028 0.00000 0.00920 0.00921 0.58086 D26 1.46193 0.00045 0.00000 0.00179 0.00178 1.46372 D27 -0.02063 0.00012 0.00000 0.00581 0.00582 -0.01481 D28 -2.75439 0.00028 0.00000 0.00657 0.00657 -2.74782 D29 0.10612 -0.00001 0.00000 -0.00448 -0.00448 0.10164 D30 -0.29131 -0.00013 0.00000 -0.00593 -0.00593 -0.29724 D31 -1.74520 0.00008 0.00000 -0.00215 -0.00215 -1.74734 D32 -2.14263 -0.00004 0.00000 -0.00361 -0.00360 -2.14623 D33 1.77674 0.00016 0.00000 -0.00379 -0.00379 1.77295 D34 1.37931 0.00004 0.00000 -0.00524 -0.00524 1.37407 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.018760 0.001800 NO RMS Displacement 0.006283 0.001200 NO Predicted change in Energy=-1.914328D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324282 -0.632951 0.218708 2 6 0 -0.494865 -1.986508 0.435852 3 1 0 0.664736 -0.202585 0.129105 4 1 0 -1.095103 0.072092 0.511562 5 1 0 -1.396885 -2.358377 0.907590 6 1 0 0.358165 -2.647871 0.521675 7 6 0 -1.040784 -2.948007 -1.368694 8 6 0 -2.097690 -2.150375 -1.756811 9 1 0 -1.203318 -3.967445 -1.044301 10 1 0 -0.027128 -2.761890 -1.709362 11 1 0 -3.114601 -2.541295 -1.734103 12 6 0 -1.915197 -0.769058 -1.977166 13 6 0 -0.674205 -0.187377 -1.818663 14 1 0 -2.799170 -0.144208 -2.103026 15 1 0 -0.551418 0.887413 -1.829468 16 1 0 0.239202 -0.727301 -2.048161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381436 0.000000 3 H 1.082313 2.149686 0.000000 4 H 1.084902 2.145659 1.821744 0.000000 5 H 2.145258 1.083727 3.082817 2.480946 0.000000 6 H 2.148820 1.082787 2.495501 3.083876 1.820148 7 C 2.897017 2.116340 3.562238 3.557993 2.378222 8 C 3.057814 2.720969 3.870602 3.330174 2.762865 9 H 3.672431 2.572329 4.363563 4.330160 2.537016 10 H 2.887584 2.328506 3.226249 3.755600 2.981190 11 H 3.903988 3.446666 4.819180 3.993892 3.156350 12 C 2.715032 3.053226 3.378362 2.752064 3.334127 13 C 2.114678 2.889961 2.363641 2.382106 3.559208 14 H 3.428467 3.892273 4.121221 3.128370 3.991585 15 H 2.560884 3.659822 2.550125 2.537866 4.329140 16 H 2.337759 2.880066 2.279671 2.995260 3.751487 6 7 8 9 10 6 H 0.000000 7 C 2.370787 0.000000 8 C 3.386771 1.379820 0.000000 9 H 2.575225 1.082082 2.146932 0.000000 10 H 2.266931 1.085446 2.159497 1.810826 0.000000 11 H 4.142462 2.144681 1.089698 2.482485 3.095442 12 C 3.865530 2.425419 1.410637 3.406859 2.758243 13 C 3.549226 2.820980 2.425591 3.894677 2.656835 14 H 4.808965 3.390052 2.153287 4.276071 3.832943 15 H 4.342056 3.893872 3.409456 4.960959 3.688729 16 H 3.210421 2.651712 2.751561 3.686073 2.079728 11 12 13 14 15 11 H 0.000000 12 C 2.153712 0.000000 13 C 3.391697 1.379687 0.000000 14 H 2.445736 1.089810 2.144342 0.000000 15 H 4.281944 2.150722 1.081836 2.488266 0.000000 16 H 3.825859 2.155973 1.085587 3.094303 1.811135 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 1.473005 -0.657032 -0.256491 2 6 0 1.440348 0.724005 -0.250577 3 1 0 2.009976 -1.205654 0.506449 4 1 0 1.319166 -1.206476 -1.179236 5 1 0 1.268108 1.273920 -1.168395 6 1 0 1.952136 1.289148 0.518262 7 6 0 -0.415886 1.402935 0.505958 8 6 0 -1.279939 0.673651 -0.284903 9 1 0 -0.330023 2.475682 0.393078 10 1 0 -0.087642 1.045357 1.476827 11 1 0 -1.884102 1.174919 -1.040654 12 6 0 -1.240717 -0.736441 -0.284854 13 6 0 -0.344177 -1.417126 0.512905 14 1 0 -1.805860 -1.269551 -1.049114 15 1 0 -0.194729 -2.483410 0.407687 16 1 0 -0.042830 -1.033880 1.482860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997155 3.8644740 2.4551148 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 144.0443367961 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000059 0.000258 -0.001743 Ang= -0.20 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) = 0.112879204137 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0054 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 -0.000726183 0.000030578 -0.000153874 2 6 -0.000069129 0.000025695 0.000720994 3 1 0.000111578 0.000096084 0.000224317 4 1 0.000735307 -0.000224721 -0.000235486 5 1 0.000165541 -0.000197298 -0.000202866 6 1 -0.000098021 -0.000047657 -0.000004660 7 6 -0.000123721 -0.000089282 -0.000312723 8 6 0.000208142 -0.000682276 0.000232616 9 1 0.000012601 0.000074815 0.000000722 10 1 -0.000031620 0.000090826 -0.000092646 11 1 -0.000034984 0.000080103 0.000174087 12 6 -0.000018291 0.001110573 0.000059238 13 6 0.000055879 -0.000231306 0.000198592 14 1 -0.000021111 -0.000070338 -0.000286807 15 1 -0.000398752 -0.000077564 -0.000354544 16 1 0.000232764 0.000111770 0.000033040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110573 RMS 0.000304145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544583 RMS 0.000194141 Search for a saddle point. Step number 19 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17054 -0.00051 0.01400 0.01506 0.02030 Eigenvalues --- 0.02407 0.02562 0.02957 0.03019 0.03995 Eigenvalues --- 0.04293 0.05272 0.06416 0.06623 0.08071 Eigenvalues --- 0.09215 0.09374 0.10067 0.10866 0.11605 Eigenvalues --- 0.12039 0.12167 0.13442 0.15210 0.18372 Eigenvalues --- 0.19806 0.21004 0.25220 0.25517 0.25737 Eigenvalues --- 0.26788 0.27606 0.27867 0.28244 0.28511 Eigenvalues --- 0.34815 0.37487 0.42517 0.78812 0.80579 Eigenvalues --- 0.89140 1.89883 Eigenvectors required to have negative eigenvalues: R4 D18 D5 R8 D1 1 -0.31519 -0.28904 -0.27612 -0.25656 -0.25643 R1 D4 R7 R13 R9 1 0.19703 0.19681 -0.19604 -0.19400 0.17908 RFO step: Lambda0=1.103810172D-06 Lambda=-5.35050761D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.04720614 RMS(Int)= 0.00211086 Iteration 2 RMS(Cart)= 0.00282042 RMS(Int)= 0.00052402 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00052401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.00030 0.00000 0.00236 0.00236 2.61289 R2 2.04527 0.00009 0.00000 0.00265 0.00307 2.04835 R3 2.05017 -0.00054 0.00000 -0.01187 -0.01227 2.03790 R4 4.41772 0.00024 0.00000 0.11564 0.11524 4.53296 R5 2.04795 -0.00016 0.00000 -0.00595 -0.00595 2.04200 R6 2.04617 -0.00005 0.00000 -0.00092 -0.00092 2.04525 R7 4.30795 0.00017 0.00000 0.22129 0.22127 4.52922 R8 4.50153 -0.00010 0.00000 0.03997 0.04024 4.54176 R9 2.60748 -0.00027 0.00000 -0.00101 -0.00101 2.60647 R10 2.04484 -0.00007 0.00000 -0.00178 -0.00178 2.04306 R11 2.05119 0.00002 0.00000 0.00082 0.00082 2.05201 R12 2.05923 0.00001 0.00000 -0.00091 -0.00091 2.05832 R13 2.66572 0.00051 0.00000 0.00426 0.00426 2.66998 R14 2.60723 -0.00018 0.00000 0.00234 0.00234 2.60957 R15 2.05944 0.00001 0.00000 -0.00221 -0.00221 2.05723 R16 2.04437 -0.00012 0.00000 -0.00214 -0.00214 2.04223 R17 2.05146 0.00015 0.00000 0.00506 0.00537 2.05683 A1 2.11234 -0.00003 0.00000 0.01302 0.01322 2.12556 A2 2.10202 0.00006 0.00000 -0.00183 -0.00161 2.10041 A3 1.71392 0.00032 0.00000 -0.04760 -0.04704 1.66688 A4 1.99675 -0.00010 0.00000 -0.01932 -0.01983 1.97692 A5 2.04793 -0.00018 0.00000 0.02183 0.02077 2.06870 A6 2.10298 0.00031 0.00000 0.01394 0.01392 2.11690 A7 2.11023 -0.00001 0.00000 -0.00318 -0.00320 2.10703 A8 1.99504 -0.00023 0.00000 -0.00666 -0.00669 1.98835 A9 1.09237 0.00030 0.00000 -0.01610 -0.01736 1.07501 A10 2.11049 0.00009 0.00000 0.00484 0.00483 2.11532 A11 2.12694 -0.00019 0.00000 -0.00407 -0.00408 2.12286 A12 1.97784 0.00008 0.00000 0.00232 0.00231 1.98016 A13 2.09621 0.00012 0.00000 0.00627 0.00627 2.10248 A14 2.10703 -0.00007 0.00000 -0.00793 -0.00793 2.09909 A15 2.06607 -0.00003 0.00000 0.00198 0.00198 2.06804 A16 2.10744 -0.00025 0.00000 -0.01258 -0.01259 2.09485 A17 2.06524 0.00011 0.00000 0.00408 0.00407 2.06932 A18 2.09569 0.00015 0.00000 0.00973 0.00972 2.10542 A19 1.57017 0.00004 0.00000 -0.06150 -0.06073 1.50944 A20 1.49233 0.00011 0.00000 0.04273 0.04065 1.53298 A21 1.99286 -0.00030 0.00000 0.06098 0.06027 2.05313 A22 2.11741 -0.00047 0.00000 -0.03445 -0.03423 2.08318 A23 2.12097 0.00035 0.00000 0.00069 0.00098 2.12195 A24 1.97851 0.00012 0.00000 0.01685 0.01520 1.99370 A25 1.12866 0.00016 0.00000 -0.04879 -0.04957 1.07909 A26 1.41079 0.00015 0.00000 -0.08849 -0.08825 1.32253 D1 2.71267 -0.00002 0.00000 -0.06324 -0.06316 2.64951 D2 0.00034 -0.00016 0.00000 -0.07285 -0.07278 -0.07244 D3 -0.00796 0.00020 0.00000 -0.03609 -0.03608 -0.04404 D4 -2.72029 0.00007 0.00000 -0.04570 -0.04569 -2.76598 D5 -2.25109 0.00013 0.00000 -0.02273 -0.02282 -2.27391 D6 1.31976 -0.00001 0.00000 -0.03234 -0.03243 1.28733 D7 -1.97651 -0.00030 0.00000 0.00582 0.00623 -1.97028 D8 1.55978 -0.00010 0.00000 0.02417 0.02397 1.58374 D9 0.10636 0.00005 0.00000 -0.04538 -0.04496 0.06141 D10 2.04843 0.00010 0.00000 0.06809 0.06840 2.11682 D11 -0.23084 -0.00011 0.00000 0.09492 0.09522 -0.13562 D12 1.95628 0.00023 0.00000 0.07418 0.07445 2.03073 D13 -2.20756 -0.00025 0.00000 0.04319 0.04241 -2.16515 D14 -0.22450 -0.00010 0.00000 0.08796 0.08997 -0.13453 D15 0.00659 -0.00006 0.00000 0.00155 0.00155 0.00814 D16 2.96704 0.00005 0.00000 0.00381 0.00381 2.97085 D17 2.73469 -0.00009 0.00000 0.01110 0.01110 2.74578 D18 -0.58805 0.00002 0.00000 0.01335 0.01336 -0.57470 D19 0.00809 -0.00035 0.00000 -0.01020 -0.01021 -0.00212 D20 -2.94961 -0.00042 0.00000 -0.01880 -0.01880 -2.96841 D21 2.97160 -0.00022 0.00000 -0.00752 -0.00753 2.96408 D22 0.01390 -0.00029 0.00000 -0.01612 -0.01612 -0.00222 D23 -1.49079 0.00000 0.00000 -0.01382 -0.01393 -1.50472 D24 -2.96931 -0.00019 0.00000 -0.02827 -0.02811 -2.99742 D25 0.58086 -0.00021 0.00000 0.01784 0.01778 0.59863 D26 1.46372 0.00007 0.00000 -0.00571 -0.00582 1.45790 D27 -0.01481 -0.00012 0.00000 -0.02017 -0.02000 -0.03480 D28 -2.74782 -0.00015 0.00000 0.02594 0.02589 -2.72193 D29 0.10164 0.00002 0.00000 -0.04105 -0.04144 0.06020 D30 -0.29724 0.00003 0.00000 -0.05855 -0.05802 -0.35526 D31 -1.74734 -0.00004 0.00000 -0.00597 -0.00624 -1.75358 D32 -2.14623 -0.00002 0.00000 -0.02348 -0.02282 -2.16905 D33 1.77295 0.00007 0.00000 0.04765 0.04803 1.82098 D34 1.37407 0.00009 0.00000 0.03014 0.03145 1.40552 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.142907 0.001800 NO RMS Displacement 0.048701 0.001200 NO Predicted change in Energy=-8.871549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362456 -0.624033 0.231185 2 6 0 -0.475475 -1.987566 0.430735 3 1 0 0.601621 -0.129582 0.199630 4 1 0 -1.170726 0.035444 0.504598 5 1 0 -1.350750 -2.415746 0.897857 6 1 0 0.406222 -2.611925 0.495220 7 6 0 -1.053281 -2.947198 -1.374966 8 6 0 -2.108115 -2.136472 -1.738927 9 1 0 -1.216171 -3.963759 -1.044909 10 1 0 -0.045095 -2.766107 -1.735385 11 1 0 -3.131220 -2.507253 -1.692389 12 6 0 -1.900671 -0.757808 -1.968097 13 6 0 -0.638545 -0.215866 -1.825627 14 1 0 -2.769880 -0.114237 -2.092303 15 1 0 -0.514312 0.856722 -1.870789 16 1 0 0.256310 -0.780355 -2.081097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382684 0.000000 3 H 1.083938 2.160012 0.000000 4 H 1.078408 2.140420 1.805949 0.000000 5 H 2.152072 1.080578 3.086393 2.489055 0.000000 6 H 2.147625 1.082299 2.507505 3.081463 1.813161 7 C 2.907586 2.124925 3.627260 3.527422 2.353009 8 C 3.035810 2.719397 3.889509 3.260264 2.757576 9 H 3.675734 2.575169 4.422009 4.289133 2.487729 10 H 2.925166 2.341671 3.333735 3.759422 2.959974 11 H 3.861699 3.439581 4.813228 3.890450 3.144491 12 C 2.687163 3.049243 3.369744 2.697460 3.356317 13 C 2.115018 2.873444 2.376367 2.403398 3.572684 14 H 3.384403 3.890935 4.076789 3.053456 4.031368 15 H 2.575654 3.659029 2.550438 2.597661 4.367388 16 H 2.398741 2.881349 2.396761 3.063949 3.759165 6 7 8 9 10 6 H 0.000000 7 C 2.395861 0.000000 8 C 3.396963 1.379283 0.000000 9 H 2.613735 1.081142 2.148536 0.000000 10 H 2.281021 1.085879 2.156966 1.811780 0.000000 11 H 4.160539 2.147590 1.089215 2.491596 3.097260 12 C 3.850641 2.421426 1.412892 3.405721 2.744190 13 C 3.495564 2.799156 2.419892 3.871676 2.619934 14 H 4.798056 3.389241 2.156905 4.281339 3.818934 15 H 4.298476 3.873775 3.393642 4.940822 3.655597 16 H 3.164575 2.628471 2.747115 3.657315 2.038032 11 12 13 14 15 11 H 0.000000 12 C 2.156577 0.000000 13 C 3.388457 1.380928 0.000000 14 H 2.452962 1.088640 2.150357 0.000000 15 H 4.265720 2.130298 1.080703 2.465648 0.000000 16 H 3.822124 2.160057 1.088429 3.098656 1.821568 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 1.463678 -0.652170 -0.288127 2 6 0 1.443394 0.728699 -0.220261 3 1 0 2.036448 -1.249857 0.411607 4 1 0 1.276476 -1.154463 -1.223873 5 1 0 1.281418 1.331613 -1.102251 6 1 0 1.950491 1.250444 0.580992 7 6 0 -0.439393 1.399522 0.501135 8 6 0 -1.273617 0.660391 -0.311378 9 1 0 -0.352563 2.471195 0.387801 10 1 0 -0.135333 1.042437 1.480508 11 1 0 -1.857616 1.146749 -1.091627 12 6 0 -1.221653 -0.751375 -0.289442 13 6 0 -0.331549 -1.397200 0.545775 14 1 0 -1.768419 -1.304260 -1.051349 15 1 0 -0.204380 -2.466890 0.459113 16 1 0 -0.071677 -0.994160 1.522864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001599 3.8696823 2.4777184 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 144.1249193030 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000614 0.002659 -0.002850 Ang= 0.45 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) = 0.113443122518 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0054 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 0.002250277 -0.002101961 -0.001322300 2 6 0.002179080 0.001173728 -0.000238444 3 1 -0.000148591 -0.001713461 -0.001646765 4 1 -0.002242551 0.001758503 0.000478783 5 1 -0.001228175 0.000387193 0.000535899 6 1 0.000272209 -0.000117560 -0.000082966 7 6 -0.000215806 -0.000340044 0.000064034 8 6 -0.000238360 0.000943963 -0.000518122 9 1 -0.000097996 -0.000226318 -0.000110765 10 1 0.000055967 -0.000183207 0.000407273 11 1 0.000134699 -0.000087890 0.000078975 12 6 0.000204318 -0.003684002 -0.000564400 13 6 -0.002724885 0.001804389 -0.001550610 14 1 0.000152778 0.000137534 0.000131355 15 1 0.002539182 0.000942966 0.001052675 16 1 -0.000892146 0.001306169 0.003285377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003684002 RMS 0.001322733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002865855 RMS 0.000881904 Search for a saddle point. Step number 20 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17052 0.00347 0.01351 0.01567 0.02036 Eigenvalues --- 0.02447 0.02538 0.02985 0.03018 0.04006 Eigenvalues --- 0.04332 0.05251 0.06372 0.06628 0.08108 Eigenvalues --- 0.09213 0.09369 0.10077 0.10888 0.11650 Eigenvalues --- 0.12050 0.12210 0.13375 0.15199 0.18361 Eigenvalues --- 0.19872 0.21042 0.25216 0.25547 0.25733 Eigenvalues --- 0.26788 0.27607 0.27869 0.28254 0.28511 Eigenvalues --- 0.34849 0.37433 0.42513 0.78844 0.80563 Eigenvalues --- 0.89173 1.89767 Eigenvectors required to have negative eigenvalues: R4 D18 D5 R8 D1 1 -0.31875 -0.28981 -0.27312 -0.25632 -0.25629 R7 R1 D4 R13 R9 1 -0.19919 0.19700 0.19591 -0.19398 0.17906 RFO step: Lambda0=2.293035094D-06 Lambda=-1.01829039D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04121733 RMS(Int)= 0.00130812 Iteration 2 RMS(Cart)= 0.00180563 RMS(Int)= 0.00037566 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00037566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61289 -0.00149 0.00000 -0.00192 -0.00192 2.61098 R2 2.04835 -0.00069 0.00000 -0.00327 -0.00301 2.04534 R3 2.03790 0.00287 0.00000 0.01162 0.01133 2.04923 R4 4.53296 -0.00115 0.00000 -0.10144 -0.10172 4.43125 R5 2.04200 0.00107 0.00000 0.00511 0.00511 2.04710 R6 2.04525 0.00028 0.00000 0.00083 0.00083 2.04608 R7 4.52922 -0.00173 0.00000 -0.18797 -0.18794 4.34128 R8 4.54176 0.00031 0.00000 -0.03839 -0.03821 4.50355 R9 2.60647 0.00034 0.00000 0.00074 0.00074 2.60721 R10 2.04306 0.00019 0.00000 0.00130 0.00130 2.04436 R11 2.05201 -0.00011 0.00000 -0.00065 -0.00065 2.05136 R12 2.05832 -0.00009 0.00000 0.00076 0.00076 2.05907 R13 2.66998 -0.00006 0.00000 -0.00289 -0.00289 2.66709 R14 2.60957 0.00141 0.00000 -0.00158 -0.00158 2.60799 R15 2.05723 -0.00006 0.00000 0.00175 0.00175 2.05898 R16 2.04223 0.00118 0.00000 0.00209 0.00209 2.04432 R17 2.05683 -0.00047 0.00000 -0.00562 -0.00544 2.05139 A1 2.12556 -0.00114 0.00000 -0.01419 -0.01401 2.11155 A2 2.10041 0.00001 0.00000 0.00183 0.00199 2.10241 A3 1.66688 0.00100 0.00000 0.04016 0.04058 1.70746 A4 1.97692 0.00104 0.00000 0.01842 0.01806 1.99498 A5 2.06870 -0.00091 0.00000 -0.01763 -0.01839 2.05031 A6 2.11690 -0.00121 0.00000 -0.01049 -0.01050 2.10640 A7 2.10703 0.00046 0.00000 0.00334 0.00334 2.11037 A8 1.98835 0.00066 0.00000 0.00482 0.00481 1.99316 A9 1.07501 0.00025 0.00000 0.01625 0.01533 1.09035 A10 2.11532 -0.00035 0.00000 -0.00382 -0.00383 2.11149 A11 2.12286 0.00059 0.00000 0.00221 0.00220 2.12505 A12 1.98016 -0.00019 0.00000 -0.00125 -0.00126 1.97889 A13 2.10248 -0.00105 0.00000 -0.00490 -0.00490 2.09758 A14 2.09909 0.00170 0.00000 0.00694 0.00694 2.10603 A15 2.06804 -0.00066 0.00000 -0.00244 -0.00244 2.06560 A16 2.09485 0.00243 0.00000 0.01090 0.01090 2.10575 A17 2.06932 -0.00104 0.00000 -0.00418 -0.00418 2.06513 A18 2.10542 -0.00135 0.00000 -0.00742 -0.00742 2.09799 A19 1.50944 0.00138 0.00000 0.05205 0.05258 1.56203 A20 1.53298 -0.00036 0.00000 -0.03176 -0.03329 1.49969 A21 2.05313 -0.00018 0.00000 -0.05056 -0.05107 2.00206 A22 2.08318 0.00240 0.00000 0.02927 0.02941 2.11259 A23 2.12195 -0.00157 0.00000 -0.00166 -0.00147 2.12048 A24 1.99370 -0.00091 0.00000 -0.01216 -0.01324 1.98046 A25 1.07909 0.00083 0.00000 0.04314 0.04258 1.12167 A26 1.32253 0.00113 0.00000 0.07601 0.07619 1.39872 D1 2.64951 -0.00017 0.00000 0.05204 0.05212 2.70163 D2 -0.07244 -0.00008 0.00000 0.05747 0.05755 -0.01489 D3 -0.04404 -0.00019 0.00000 0.03143 0.03145 -0.01259 D4 -2.76598 -0.00011 0.00000 0.03686 0.03688 -2.72910 D5 -2.27391 0.00016 0.00000 0.02045 0.02035 -2.25356 D6 1.28733 0.00025 0.00000 0.02589 0.02579 1.31312 D7 -1.97028 -0.00065 0.00000 -0.00638 -0.00605 -1.97633 D8 1.58374 -0.00017 0.00000 -0.01783 -0.01795 1.56579 D9 0.06141 -0.00001 0.00000 0.03784 0.03821 0.09962 D10 2.11682 0.00032 0.00000 -0.05764 -0.05737 2.05945 D11 -0.13562 0.00003 0.00000 -0.08125 -0.08100 -0.21662 D12 2.03073 -0.00108 0.00000 -0.06369 -0.06351 1.96721 D13 -2.16515 0.00126 0.00000 -0.03543 -0.03597 -2.20111 D14 -0.13453 -0.00002 0.00000 -0.07835 -0.07685 -0.21138 D15 0.00814 0.00016 0.00000 0.00044 0.00044 0.00858 D16 2.97085 0.00008 0.00000 -0.00244 -0.00244 2.96840 D17 2.74578 0.00027 0.00000 -0.00839 -0.00839 2.73739 D18 -0.57470 0.00018 0.00000 -0.01128 -0.01128 -0.58597 D19 -0.00212 0.00042 0.00000 0.00470 0.00469 0.00258 D20 -2.96841 0.00032 0.00000 0.00996 0.00996 -2.95845 D21 2.96408 0.00029 0.00000 0.00159 0.00159 2.96566 D22 -0.00222 0.00019 0.00000 0.00686 0.00686 0.00464 D23 -1.50472 -0.00005 0.00000 0.01398 0.01391 -1.49081 D24 -2.99742 -0.00017 0.00000 0.02405 0.02413 -2.97329 D25 0.59863 0.00021 0.00000 -0.01240 -0.01242 0.58621 D26 1.45790 0.00010 0.00000 0.00898 0.00892 1.46682 D27 -0.03480 -0.00002 0.00000 0.01905 0.01914 -0.01566 D28 -2.72193 0.00036 0.00000 -0.01740 -0.01741 -2.73934 D29 0.06020 0.00009 0.00000 0.03572 0.03546 0.09566 D30 -0.35526 0.00047 0.00000 0.04969 0.04998 -0.30528 D31 -1.75358 -0.00057 0.00000 0.00454 0.00443 -1.74915 D32 -2.16905 -0.00019 0.00000 0.01851 0.01895 -2.15010 D33 1.82098 -0.00102 0.00000 -0.04009 -0.03973 1.78126 D34 1.40552 -0.00064 0.00000 -0.02612 -0.02520 1.38032 Item Value Threshold Converged? Maximum Force 0.002866 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.119753 0.001800 NO RMS Displacement 0.041098 0.001200 NO Predicted change in Energy=-5.619858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330160 -0.631431 0.220365 2 6 0 -0.491124 -1.986749 0.435344 3 1 0 0.656311 -0.192952 0.142364 4 1 0 -1.107503 0.067161 0.509572 5 1 0 -1.389076 -2.369157 0.905389 6 1 0 0.366394 -2.642741 0.516940 7 6 0 -1.042880 -2.948128 -1.369310 8 6 0 -2.099511 -2.148291 -1.753102 9 1 0 -1.205297 -3.966811 -1.043342 10 1 0 -0.030827 -2.762708 -1.715366 11 1 0 -3.117869 -2.534773 -1.724160 12 6 0 -1.912876 -0.767308 -1.976699 13 6 0 -0.668977 -0.190776 -1.818667 14 1 0 -2.794792 -0.140944 -2.107247 15 1 0 -0.545944 0.883874 -1.835878 16 1 0 0.241586 -0.734009 -2.051465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381670 0.000000 3 H 1.082345 2.149453 0.000000 4 H 1.084405 2.145688 1.820313 0.000000 5 H 2.147150 1.083280 3.082479 2.484271 0.000000 6 H 2.149073 1.082738 2.495160 3.084801 1.818630 7 C 2.898641 2.117891 3.572590 3.553356 2.372617 8 C 3.053857 2.720717 3.874364 3.318434 2.760629 9 H 3.672544 2.572392 4.371898 4.323660 2.526623 10 H 2.894650 2.332282 3.244529 3.757358 2.977931 11 H 3.895537 3.444354 4.817932 3.975071 3.151298 12 C 2.711188 3.053910 3.379502 2.743448 3.338670 13 C 2.113439 2.887510 2.366862 2.383177 3.561511 14 H 3.425312 3.895979 4.119899 3.120575 4.002118 15 H 2.563366 3.660864 2.553118 2.546272 4.336776 16 H 2.344915 2.879312 2.297308 3.003469 3.751766 6 7 8 9 10 6 H 0.000000 7 C 2.374290 0.000000 8 C 3.387958 1.379675 0.000000 9 H 2.580282 1.081827 2.147182 0.000000 10 H 2.270543 1.085535 2.158329 1.811314 0.000000 11 H 4.144186 2.145311 1.089614 2.484387 3.095457 12 C 3.864008 2.425240 1.411363 3.407146 2.755363 13 C 3.541071 2.818637 2.425405 3.891941 2.651931 14 H 4.810244 3.390285 2.153666 4.277341 3.829715 15 H 4.336488 3.892155 3.407998 4.959033 3.684757 16 H 3.202427 2.649059 2.751355 3.682498 2.074318 11 12 13 14 15 11 H 0.000000 12 C 2.154001 0.000000 13 C 3.391213 1.380089 0.000000 14 H 2.445722 1.089564 2.145892 0.000000 15 H 4.279536 2.148193 1.081807 2.486203 0.000000 16 H 3.825679 2.156016 1.085551 3.094257 1.812244 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 1.469167 -0.660691 -0.261791 2 6 0 1.443365 0.720646 -0.245833 3 1 0 2.013008 -1.216540 0.491031 4 1 0 1.307340 -1.202868 -1.186881 5 1 0 1.273067 1.280988 -1.157156 6 1 0 1.955617 1.277678 0.528528 7 6 0 -0.415200 1.403957 0.505355 8 6 0 -1.276638 0.675670 -0.289016 9 1 0 -0.325405 2.476094 0.392176 10 1 0 -0.093678 1.045009 1.478066 11 1 0 -1.874659 1.175668 -1.050351 12 6 0 -1.240902 -0.735233 -0.284501 13 6 0 -0.345477 -1.413793 0.517009 14 1 0 -1.809321 -1.269176 -1.045392 15 1 0 -0.203478 -2.481387 0.415094 16 1 0 -0.048385 -1.028793 1.487541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990254 3.8656559 2.4577002 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 144.0516514581 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000597 -0.002412 0.003891 Ang= -0.53 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) = 0.112880260979 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0054 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 -0.000470584 -0.000211425 -0.000242065 2 6 0.000024477 -0.000103726 0.000290871 3 1 0.000100080 0.000073537 -0.000163315 4 1 0.000512442 -0.000096781 -0.000110529 5 1 -0.000029149 0.000030430 -0.000024013 6 1 0.000001248 0.000031576 0.000042766 7 6 -0.000053360 -0.000018876 -0.000243508 8 6 0.000115373 0.000091163 0.000064193 9 1 0.000008831 -0.000006738 -0.000003436 10 1 0.000021110 0.000003861 0.000059254 11 1 0.000008694 0.000003505 0.000087346 12 6 -0.000015176 -0.000003754 -0.000025983 13 6 -0.000518869 -0.000000103 -0.000042168 14 1 0.000038482 0.000044581 -0.000082760 15 1 -0.000028228 -0.000002484 -0.000092360 16 1 0.000284630 0.000165232 0.000485706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518869 RMS 0.000176070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338214 RMS 0.000106048 Search for a saddle point. Step number 21 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17105 0.00346 0.01369 0.01554 0.02013 Eigenvalues --- 0.02431 0.02546 0.02868 0.03122 0.03997 Eigenvalues --- 0.04333 0.05268 0.06436 0.06557 0.08132 Eigenvalues --- 0.09213 0.09365 0.10087 0.10894 0.11655 Eigenvalues --- 0.12057 0.12234 0.13398 0.15210 0.18302 Eigenvalues --- 0.19885 0.21142 0.25225 0.25567 0.25737 Eigenvalues --- 0.26791 0.27607 0.27869 0.28250 0.28514 Eigenvalues --- 0.34873 0.37458 0.42506 0.78835 0.80564 Eigenvalues --- 0.89179 1.89777 Eigenvectors required to have negative eigenvalues: R4 D18 D5 D1 R8 1 -0.31497 -0.29161 -0.27657 -0.25341 -0.24932 R7 D4 R1 R13 R9 1 -0.20053 0.19929 0.19716 -0.19489 0.17946 RFO step: Lambda0=1.653042216D-07 Lambda=-3.99059674D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01126825 RMS(Int)= 0.00009451 Iteration 2 RMS(Cart)= 0.00013045 RMS(Int)= 0.00003522 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61098 0.00009 0.00000 0.00048 0.00048 2.61146 R2 2.04534 0.00012 0.00000 0.00073 0.00074 2.04607 R3 2.04923 -0.00029 0.00000 -0.00288 -0.00291 2.04632 R4 4.43125 0.00002 0.00000 -0.03175 -0.03176 4.39949 R5 2.04710 0.00000 0.00000 -0.00020 -0.00020 2.04690 R6 2.04608 -0.00001 0.00000 0.00006 0.00006 2.04613 R7 4.34128 -0.00016 0.00000 -0.05637 -0.05640 4.28488 R8 4.50355 -0.00011 0.00000 -0.00652 -0.00648 4.49707 R9 2.60721 -0.00006 0.00000 0.00063 0.00063 2.60784 R10 2.04436 0.00000 0.00000 0.00031 0.00031 2.04467 R11 2.05136 0.00000 0.00000 0.00009 0.00009 2.05145 R12 2.05907 -0.00001 0.00000 0.00010 0.00010 2.05917 R13 2.66709 -0.00009 0.00000 -0.00120 -0.00120 2.66589 R14 2.60799 -0.00014 0.00000 -0.00060 -0.00060 2.60740 R15 2.05898 0.00000 0.00000 -0.00002 -0.00002 2.05896 R16 2.04432 0.00000 0.00000 -0.00024 -0.00024 2.04408 R17 2.05139 0.00019 0.00000 0.00073 0.00075 2.05215 A1 2.11155 0.00005 0.00000 0.00120 0.00119 2.11274 A2 2.10241 -0.00008 0.00000 0.00304 0.00308 2.10549 A3 1.70746 0.00034 0.00000 0.00798 0.00804 1.71550 A4 1.99498 -0.00003 0.00000 -0.00192 -0.00196 1.99302 A5 2.05031 -0.00011 0.00000 -0.00227 -0.00240 2.04791 A6 2.10640 -0.00004 0.00000 -0.00125 -0.00125 2.10515 A7 2.11037 -0.00001 0.00000 -0.00119 -0.00119 2.10917 A8 1.99316 0.00004 0.00000 0.00049 0.00049 1.99365 A9 1.09035 0.00020 0.00000 0.00334 0.00326 1.09361 A10 2.11149 0.00000 0.00000 -0.00083 -0.00083 2.11066 A11 2.12505 0.00005 0.00000 0.00075 0.00075 2.12580 A12 1.97889 -0.00002 0.00000 -0.00091 -0.00091 1.97798 A13 2.09758 -0.00003 0.00000 -0.00080 -0.00080 2.09678 A14 2.10603 0.00005 0.00000 0.00007 0.00007 2.10610 A15 2.06560 -0.00001 0.00000 0.00073 0.00073 2.06633 A16 2.10575 -0.00008 0.00000 -0.00144 -0.00144 2.10431 A17 2.06513 0.00012 0.00000 0.00162 0.00162 2.06676 A18 2.09799 -0.00004 0.00000 -0.00034 -0.00034 2.09766 A19 1.56203 0.00017 0.00000 0.01393 0.01398 1.57601 A20 1.49969 0.00004 0.00000 -0.00271 -0.00271 1.49698 A21 2.00206 -0.00026 0.00000 -0.02010 -0.02013 1.98193 A22 2.11259 -0.00007 0.00000 -0.00402 -0.00403 2.10856 A23 2.12048 0.00008 0.00000 0.00657 0.00658 2.12707 A24 1.98046 -0.00001 0.00000 -0.00005 -0.00008 1.98038 A25 1.12167 0.00014 0.00000 0.01424 0.01416 1.13583 A26 1.39872 0.00017 0.00000 0.02294 0.02294 1.42167 D1 2.70163 -0.00007 0.00000 0.01644 0.01644 2.71806 D2 -0.01489 -0.00005 0.00000 0.02170 0.02169 0.00681 D3 -0.01259 0.00010 0.00000 0.01051 0.01051 -0.00208 D4 -2.72910 0.00012 0.00000 0.01577 0.01576 -2.71333 D5 -2.25356 0.00001 0.00000 0.00471 0.00472 -2.24883 D6 1.31312 0.00003 0.00000 0.00997 0.00997 1.32309 D7 -1.97633 -0.00027 0.00000 0.00083 0.00087 -1.97546 D8 1.56579 -0.00012 0.00000 -0.00535 -0.00531 1.56049 D9 0.09962 0.00006 0.00000 0.01327 0.01334 0.11296 D10 2.05945 -0.00001 0.00000 -0.01881 -0.01882 2.04063 D11 -0.21662 -0.00011 0.00000 -0.02770 -0.02775 -0.24438 D12 1.96721 0.00001 0.00000 -0.01614 -0.01615 1.95106 D13 -2.20111 -0.00007 0.00000 -0.02126 -0.02127 -2.22238 D14 -0.21138 -0.00010 0.00000 -0.02515 -0.02500 -0.23638 D15 0.00858 -0.00003 0.00000 -0.00151 -0.00151 0.00706 D16 2.96840 0.00003 0.00000 -0.00144 -0.00144 2.96696 D17 2.73739 0.00002 0.00000 -0.00462 -0.00462 2.73277 D18 -0.58597 0.00008 0.00000 -0.00455 -0.00455 -0.59052 D19 0.00258 -0.00012 0.00000 0.00321 0.00321 0.00579 D20 -2.95845 -0.00015 0.00000 0.00422 0.00422 -2.95423 D21 2.96566 -0.00007 0.00000 0.00313 0.00313 2.96879 D22 0.00464 -0.00010 0.00000 0.00413 0.00413 0.00877 D23 -1.49081 0.00003 0.00000 0.00125 0.00121 -1.48961 D24 -2.97329 -0.00013 0.00000 -0.00427 -0.00425 -2.97754 D25 0.58621 -0.00014 0.00000 -0.01139 -0.01137 0.57485 D26 1.46682 0.00007 0.00000 0.00042 0.00039 1.46720 D27 -0.01566 -0.00008 0.00000 -0.00509 -0.00507 -0.02073 D28 -2.73934 -0.00009 0.00000 -0.01221 -0.01219 -2.75153 D29 0.09566 0.00003 0.00000 0.01131 0.01123 0.10690 D30 -0.30528 0.00003 0.00000 0.01418 0.01413 -0.29115 D31 -1.74915 -0.00005 0.00000 0.00376 0.00378 -1.74538 D32 -2.15010 -0.00006 0.00000 0.00663 0.00667 -2.14343 D33 1.78126 -0.00005 0.00000 -0.00184 -0.00183 1.77943 D34 1.38032 -0.00006 0.00000 0.00104 0.00106 1.38138 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.041553 0.001800 NO RMS Displacement 0.011264 0.001200 NO Predicted change in Energy=-2.008146D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322163 -0.634557 0.218810 2 6 0 -0.498359 -1.987981 0.435393 3 1 0 0.668781 -0.207945 0.127446 4 1 0 -1.085515 0.075202 0.512289 5 1 0 -1.401976 -2.358653 0.903734 6 1 0 0.352724 -2.651343 0.524808 7 6 0 -1.038204 -2.945123 -1.368600 8 6 0 -2.097637 -2.150050 -1.755749 9 1 0 -1.197776 -3.964575 -1.043084 10 1 0 -0.026134 -2.757370 -1.713487 11 1 0 -3.113876 -2.542495 -1.730865 12 6 0 -1.917292 -0.768531 -1.977184 13 6 0 -0.675687 -0.188405 -1.817033 14 1 0 -2.800985 -0.144477 -2.106709 15 1 0 -0.559835 0.886874 -1.836833 16 1 0 0.241388 -0.726313 -2.038197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381923 0.000000 3 H 1.082736 2.150715 0.000000 4 H 1.082864 2.146484 1.818194 0.000000 5 H 2.146537 1.083173 3.084834 2.485363 0.000000 6 H 2.148612 1.082768 2.495592 3.082651 1.818853 7 C 2.893320 2.112331 3.555854 3.558419 2.374821 8 C 3.057435 2.717546 3.869272 3.334686 2.756865 9 H 3.667164 2.565541 4.355048 4.330310 2.531952 10 H 2.885782 2.330803 3.220483 3.754974 2.983582 11 H 3.903219 3.441088 4.817877 3.999791 3.147302 12 C 2.717494 3.053024 3.381050 2.757030 3.330725 13 C 2.113927 2.888485 2.364101 2.379746 3.555284 14 H 3.434061 3.893954 4.127318 3.138511 3.990309 15 H 2.568445 3.664912 2.562522 2.540379 4.330514 16 H 2.328108 2.873618 2.267461 2.984640 3.744347 6 7 8 9 10 6 H 0.000000 7 C 2.367695 0.000000 8 C 3.384746 1.380009 0.000000 9 H 2.566499 1.081992 2.147124 0.000000 10 H 2.272606 1.085580 2.159108 1.810947 0.000000 11 H 4.137297 2.145171 1.089667 2.483303 3.095258 12 C 3.867547 2.425020 1.410728 3.406603 2.757081 13 C 3.550762 2.816382 2.423582 3.889864 2.651834 14 H 4.811979 3.390548 2.154111 4.277233 3.831661 15 H 4.350757 3.890023 3.405042 4.957173 3.685181 16 H 3.207355 2.647421 2.752788 3.680732 2.074174 11 12 13 14 15 11 H 0.000000 12 C 2.153935 0.000000 13 C 3.390270 1.379774 0.000000 14 H 2.447376 1.089556 2.145398 0.000000 15 H 4.277256 2.145402 1.081682 2.481787 0.000000 16 H 3.827632 2.159954 1.085949 3.098267 1.812423 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 1.465276 -0.674903 -0.255352 2 6 0 1.446865 0.706897 -0.253696 3 1 0 1.995124 -1.227289 0.510446 4 1 0 1.308727 -1.227737 -1.173208 5 1 0 1.277440 1.257428 -1.171015 6 1 0 1.968225 1.268157 0.511520 7 6 0 -0.395510 1.405002 0.508044 8 6 0 -1.270458 0.689955 -0.284167 9 1 0 -0.293178 2.476385 0.396813 10 1 0 -0.075386 1.041097 1.479423 11 1 0 -1.866617 1.200787 -1.039825 12 6 0 -1.251668 -0.720647 -0.285261 13 6 0 -0.361814 -1.411176 0.511675 14 1 0 -1.827174 -1.246262 -1.046611 15 1 0 -0.237609 -2.480468 0.405727 16 1 0 -0.045699 -1.032865 1.479268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4058064 3.8660736 2.4576489 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 144.0761758714 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000144 -0.000615 0.005357 Ang= -0.62 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) = 0.112871840480 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0054 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 -0.000131883 0.000007386 -0.000747201 2 6 0.000110734 -0.000162823 0.000080258 3 1 0.000106147 -0.000141148 0.000373485 4 1 -0.000152263 0.000171515 0.000080821 5 1 -0.000058359 -0.000023065 0.000141503 6 1 0.000027599 -0.000065891 0.000031814 7 6 0.000175500 -0.000165311 0.000223502 8 6 -0.000301076 -0.000048986 0.000117174 9 1 -0.000028094 -0.000053929 -0.000117452 10 1 -0.000011011 0.000060629 -0.000045516 11 1 -0.000002783 0.000036604 0.000128011 12 6 0.000157615 -0.000303917 0.000061864 13 6 0.000090701 0.000402851 0.000336004 14 1 0.000034601 -0.000046869 -0.000295959 15 1 0.000238940 0.000154964 0.000053825 16 1 -0.000256369 0.000177990 -0.000422132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747201 RMS 0.000203708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367615 RMS 0.000134064 Search for a saddle point. Step number 22 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17383 0.00135 0.00730 0.01501 0.01914 Eigenvalues --- 0.02194 0.02458 0.02808 0.03113 0.04008 Eigenvalues --- 0.04372 0.05133 0.06311 0.06944 0.08608 Eigenvalues --- 0.09081 0.09373 0.10095 0.10332 0.11673 Eigenvalues --- 0.12053 0.12369 0.13449 0.14786 0.18015 Eigenvalues --- 0.19796 0.21149 0.25129 0.25294 0.25685 Eigenvalues --- 0.26795 0.27595 0.27870 0.28246 0.28513 Eigenvalues --- 0.34475 0.37067 0.42500 0.78405 0.80551 Eigenvalues --- 0.89142 1.89594 Eigenvectors required to have negative eigenvalues: R4 D18 D5 D1 R8 1 -0.31684 -0.28505 -0.28202 -0.26369 -0.25311 D4 R1 R7 R13 R9 1 0.20423 0.19849 -0.19842 -0.19564 0.18049 RFO step: Lambda0=3.036238116D-07 Lambda=-8.68802212D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02501230 RMS(Int)= 0.00053248 Iteration 2 RMS(Cart)= 0.00086947 RMS(Int)= 0.00015440 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61146 0.00028 0.00000 -0.00189 -0.00189 2.60957 R2 2.04607 0.00006 0.00000 -0.00372 -0.00356 2.04251 R3 2.04632 0.00028 0.00000 0.00766 0.00772 2.05404 R4 4.39949 -0.00004 0.00000 -0.02857 -0.02868 4.37080 R5 2.04690 0.00012 0.00000 0.00178 0.00178 2.04868 R6 2.04613 0.00006 0.00000 0.00087 0.00087 2.04700 R7 4.28488 0.00012 0.00000 -0.02141 -0.02123 4.26365 R8 4.49707 -0.00013 0.00000 -0.04469 -0.04480 4.45227 R9 2.60784 0.00021 0.00000 -0.00015 -0.00015 2.60769 R10 2.04467 0.00002 0.00000 -0.00060 -0.00060 2.04406 R11 2.05145 0.00001 0.00000 0.00036 0.00036 2.05181 R12 2.05917 -0.00001 0.00000 -0.00034 -0.00034 2.05883 R13 2.66589 0.00024 0.00000 0.00550 0.00550 2.67139 R14 2.60740 0.00019 0.00000 -0.00040 -0.00040 2.60700 R15 2.05896 -0.00002 0.00000 0.00069 0.00069 2.05966 R16 2.04408 0.00018 0.00000 0.00242 0.00242 2.04650 R17 2.05215 -0.00020 0.00000 -0.00943 -0.00954 2.04261 A1 2.11274 -0.00017 0.00000 -0.00970 -0.00969 2.10306 A2 2.10549 -0.00005 0.00000 0.01055 0.01062 2.11610 A3 1.71550 0.00019 0.00000 0.03148 0.03165 1.74716 A4 1.99302 0.00013 0.00000 -0.00331 -0.00336 1.98967 A5 2.04791 -0.00007 0.00000 -0.03598 -0.03614 2.01177 A6 2.10515 -0.00004 0.00000 -0.00085 -0.00087 2.10428 A7 2.10917 0.00005 0.00000 0.00063 0.00062 2.10979 A8 1.99365 -0.00003 0.00000 -0.00389 -0.00391 1.98975 A9 1.09361 -0.00006 0.00000 0.02397 0.02357 1.11718 A10 2.11066 -0.00002 0.00000 0.00173 0.00173 2.11238 A11 2.12580 -0.00009 0.00000 -0.00595 -0.00595 2.11985 A12 1.97798 0.00006 0.00000 0.00383 0.00383 1.98181 A13 2.09678 -0.00003 0.00000 0.00355 0.00355 2.10033 A14 2.10610 0.00007 0.00000 -0.00092 -0.00093 2.10517 A15 2.06633 -0.00004 0.00000 -0.00211 -0.00212 2.06422 A16 2.10431 0.00018 0.00000 0.00938 0.00937 2.11368 A17 2.06676 -0.00012 0.00000 -0.00490 -0.00491 2.06185 A18 2.09766 -0.00006 0.00000 -0.00311 -0.00312 2.09453 A19 1.57601 -0.00010 0.00000 0.02807 0.02846 1.60447 A20 1.49698 0.00002 0.00000 -0.00410 -0.00441 1.49256 A21 1.98193 0.00021 0.00000 -0.01599 -0.01656 1.96537 A22 2.10856 0.00037 0.00000 0.00779 0.00773 2.11629 A23 2.12707 -0.00026 0.00000 0.00388 0.00403 2.13110 A24 1.98038 -0.00012 0.00000 -0.01506 -0.01516 1.96522 A25 1.13583 -0.00009 0.00000 0.01706 0.01688 1.15271 A26 1.42167 -0.00001 0.00000 0.03622 0.03579 1.45746 D1 2.71806 -0.00020 0.00000 -0.01778 -0.01763 2.70043 D2 0.00681 -0.00013 0.00000 -0.00569 -0.00554 0.00126 D3 -0.00208 0.00003 0.00000 -0.01017 -0.01012 -0.01220 D4 -2.71333 0.00010 0.00000 0.00192 0.00196 -2.71137 D5 -2.24883 0.00000 0.00000 0.00339 0.00319 -2.24564 D6 1.32309 0.00006 0.00000 0.01548 0.01528 1.33837 D7 -1.97546 -0.00018 0.00000 0.00231 0.00231 -1.97315 D8 1.56049 0.00010 0.00000 0.01118 0.01109 1.57158 D9 0.11296 -0.00002 0.00000 0.02393 0.02365 0.13661 D10 2.04063 0.00006 0.00000 -0.03626 -0.03636 2.00427 D11 -0.24438 0.00002 0.00000 -0.05239 -0.05191 -0.29629 D12 1.95106 -0.00030 0.00000 -0.03869 -0.03868 1.91239 D13 -2.22238 0.00008 0.00000 -0.03305 -0.03301 -2.25539 D14 -0.23638 -0.00002 0.00000 -0.05316 -0.05312 -0.28950 D15 0.00706 0.00011 0.00000 0.01648 0.01648 0.02354 D16 2.96696 0.00013 0.00000 0.01959 0.01959 2.98655 D17 2.73277 -0.00002 0.00000 0.01624 0.01624 2.74901 D18 -0.59052 -0.00001 0.00000 0.01935 0.01935 -0.57117 D19 0.00579 -0.00009 0.00000 -0.04540 -0.04540 -0.03961 D20 -2.95423 -0.00007 0.00000 -0.05358 -0.05357 -3.00780 D21 2.96879 -0.00008 0.00000 -0.04177 -0.04177 2.92702 D22 0.00877 -0.00006 0.00000 -0.04995 -0.04995 -0.04118 D23 -1.48961 0.00012 0.00000 0.03324 0.03331 -1.45630 D24 -2.97754 0.00016 0.00000 0.02158 0.02154 -2.95601 D25 0.57485 0.00022 0.00000 0.03486 0.03483 0.60968 D26 1.46720 0.00009 0.00000 0.04141 0.04148 1.50869 D27 -0.02073 0.00014 0.00000 0.02975 0.02971 0.00898 D28 -2.75153 0.00019 0.00000 0.04303 0.04301 -2.70852 D29 0.10690 0.00002 0.00000 0.02526 0.02544 0.13234 D30 -0.29115 0.00006 0.00000 0.04088 0.04121 -0.24995 D31 -1.74538 0.00016 0.00000 -0.00237 -0.00227 -1.74765 D32 -2.14343 0.00019 0.00000 0.01325 0.01349 -2.12994 D33 1.77943 0.00010 0.00000 0.00541 0.00543 1.78485 D34 1.38138 0.00014 0.00000 0.02103 0.02119 1.40256 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.096152 0.001800 NO RMS Displacement 0.024735 0.001200 NO Predicted change in Energy=-4.502796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308283 -0.647130 0.216147 2 6 0 -0.507664 -1.995129 0.439980 3 1 0 0.692367 -0.246737 0.134776 4 1 0 -1.057006 0.088185 0.499323 5 1 0 -1.416192 -2.346517 0.915806 6 1 0 0.331876 -2.672468 0.538782 7 6 0 -1.031530 -2.946117 -1.370394 8 6 0 -2.097563 -2.154271 -1.745575 9 1 0 -1.182216 -3.966832 -1.045665 10 1 0 -0.025528 -2.748681 -1.727993 11 1 0 -3.114574 -2.542179 -1.698726 12 6 0 -1.918229 -0.773251 -1.988482 13 6 0 -0.688769 -0.172528 -1.813109 14 1 0 -2.804500 -0.161810 -2.157591 15 1 0 -0.582177 0.905020 -1.831389 16 1 0 0.237444 -0.685299 -2.031155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380925 0.000000 3 H 1.080851 2.142452 0.000000 4 H 1.086951 2.155341 1.818069 0.000000 5 H 2.145904 1.084116 3.076542 2.496047 0.000000 6 H 2.148463 1.083226 2.485427 3.090592 1.817728 7 C 2.885401 2.110988 3.538928 3.564194 2.394618 8 C 3.053088 2.707352 3.867573 3.339302 2.753938 9 H 3.657369 2.559252 4.329736 4.341178 2.554903 10 H 2.876829 2.345294 3.200783 3.751359 3.014192 11 H 3.890143 3.416037 4.808699 3.997977 3.123870 12 C 2.732804 3.062696 3.405973 2.770009 3.340973 13 C 2.118466 2.903633 2.388996 2.356038 3.564036 14 H 3.478687 3.922230 4.182134 3.189895 4.018223 15 H 2.583910 3.684499 2.610903 2.514936 4.337645 16 H 2.312930 2.894366 2.256225 2.945709 3.765467 6 7 8 9 10 6 H 0.000000 7 C 2.361930 0.000000 8 C 3.374758 1.379930 0.000000 9 H 2.545254 1.081672 2.147816 0.000000 10 H 2.296043 1.085771 2.155681 1.813116 0.000000 11 H 4.111135 2.147100 1.089485 2.487998 3.096078 12 C 3.880343 2.426853 1.413641 3.410217 2.748180 13 C 3.580895 2.829536 2.432399 3.902461 2.661522 14 H 4.838459 3.393444 2.153930 4.283267 3.820882 15 H 4.387668 3.904573 3.415116 4.971152 3.697307 16 H 3.249975 2.675481 2.773390 3.708784 2.102048 11 12 13 14 15 11 H 0.000000 12 C 2.155065 0.000000 13 C 3.393060 1.379563 0.000000 14 H 2.443943 1.089924 2.143618 0.000000 15 H 4.279464 2.150885 1.082962 2.486615 0.000000 16 H 3.846367 2.157888 1.080903 3.089248 1.800223 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 1.419193 -0.768000 -0.243948 2 6 0 1.491343 0.610918 -0.262249 3 1 0 1.923298 -1.333455 0.527010 4 1 0 1.222684 -1.334353 -1.150640 5 1 0 1.363545 1.157409 -1.189785 6 1 0 2.053156 1.148331 0.492026 7 6 0 -0.292220 1.426152 0.519137 8 6 0 -1.210459 0.782670 -0.285211 9 1 0 -0.110002 2.487610 0.418555 10 1 0 -0.011439 1.027822 1.489391 11 1 0 -1.752265 1.334703 -1.052468 12 6 0 -1.309771 -0.627464 -0.278901 13 6 0 -0.464577 -1.398005 0.492531 14 1 0 -1.955874 -1.100504 -1.018306 15 1 0 -0.420546 -2.473639 0.374721 16 1 0 -0.113607 -1.071555 1.461345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3920489 3.8622728 2.4466732 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 143.9710373673 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 -0.002108 -0.000253 0.035298 Ang= -4.05 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) = 0.113068858864 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0054 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 -0.001818490 0.002210508 0.001073882 2 6 -0.000356243 -0.000455152 0.000460909 3 1 0.000786406 0.000778066 -0.000922608 4 1 0.000975347 -0.001900525 0.000279680 5 1 -0.000043909 -0.000165595 -0.001013319 6 1 0.000018297 0.000096131 -0.000052583 7 6 -0.000762063 0.000736698 0.000691352 8 6 0.001405933 0.002149394 -0.001242863 9 1 0.000031653 -0.000069358 0.000037859 10 1 0.000080466 -0.000189144 0.000408347 11 1 0.000190986 -0.000088493 -0.000365170 12 6 -0.000946344 -0.001125228 0.000975372 13 6 -0.000238626 0.000067685 -0.001037302 14 1 -0.000095684 0.000133879 0.000926220 15 1 -0.000948332 -0.000356478 0.000266682 16 1 0.001720603 -0.001822389 -0.000486457 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210508 RMS 0.000919306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002681482 RMS 0.000663330 Search for a saddle point. Step number 23 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17650 0.00484 0.00909 0.01311 0.01928 Eigenvalues --- 0.02182 0.02455 0.02740 0.03104 0.04040 Eigenvalues --- 0.04380 0.05168 0.06456 0.06934 0.08641 Eigenvalues --- 0.09192 0.09376 0.10136 0.10324 0.11668 Eigenvalues --- 0.12061 0.12338 0.13473 0.14714 0.18104 Eigenvalues --- 0.19874 0.21221 0.25106 0.25308 0.25705 Eigenvalues --- 0.26794 0.27598 0.27870 0.28266 0.28537 Eigenvalues --- 0.34664 0.37112 0.42509 0.78425 0.80552 Eigenvalues --- 0.89145 1.89563 Eigenvectors required to have negative eigenvalues: R4 D18 D5 D1 R8 1 0.28861 0.28770 0.28723 0.27641 0.27039 R1 R13 D4 R9 D25 1 -0.19842 0.19837 -0.18981 -0.18226 -0.17801 RFO step: Lambda0=3.700170747D-06 Lambda=-4.04719314D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02131943 RMS(Int)= 0.00038362 Iteration 2 RMS(Cart)= 0.00068774 RMS(Int)= 0.00011418 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60957 0.00047 0.00000 0.00163 0.00163 2.61120 R2 2.04251 0.00105 0.00000 0.00331 0.00344 2.04595 R3 2.05404 -0.00169 0.00000 -0.00683 -0.00682 2.04722 R4 4.37080 0.00014 0.00000 0.03450 0.03443 4.40523 R5 2.04868 -0.00035 0.00000 -0.00156 -0.00156 2.04712 R6 2.04700 -0.00005 0.00000 -0.00053 -0.00053 2.04647 R7 4.26365 -0.00007 0.00000 0.03398 0.03407 4.29772 R8 4.45227 -0.00013 0.00000 0.03648 0.03643 4.48869 R9 2.60769 -0.00047 0.00000 -0.00014 -0.00014 2.60755 R10 2.04406 0.00007 0.00000 0.00057 0.00057 2.04464 R11 2.05181 -0.00009 0.00000 -0.00041 -0.00041 2.05140 R12 2.05883 -0.00016 0.00000 0.00034 0.00034 2.05917 R13 2.67139 -0.00268 0.00000 -0.00548 -0.00548 2.66591 R14 2.60700 -0.00077 0.00000 0.00032 0.00032 2.60731 R15 2.05966 0.00001 0.00000 -0.00045 -0.00045 2.05921 R16 2.04650 -0.00045 0.00000 -0.00190 -0.00190 2.04460 R17 2.04261 0.00167 0.00000 0.00891 0.00886 2.05147 A1 2.10306 0.00049 0.00000 0.00718 0.00719 2.11025 A2 2.11610 -0.00003 0.00000 -0.00972 -0.00965 2.10646 A3 1.74716 -0.00136 0.00000 -0.02604 -0.02590 1.72126 A4 1.98967 -0.00025 0.00000 0.00358 0.00352 1.99319 A5 2.01177 0.00125 0.00000 0.02899 0.02881 2.04058 A6 2.10428 0.00043 0.00000 0.00219 0.00217 2.10645 A7 2.10979 -0.00020 0.00000 -0.00033 -0.00035 2.10944 A8 1.98975 -0.00001 0.00000 0.00292 0.00289 1.99264 A9 1.11718 -0.00042 0.00000 -0.01826 -0.01861 1.09857 A10 2.11238 -0.00016 0.00000 -0.00151 -0.00151 2.11087 A11 2.11985 0.00055 0.00000 0.00567 0.00567 2.12552 A12 1.98181 -0.00027 0.00000 -0.00347 -0.00347 1.97834 A13 2.10033 -0.00038 0.00000 -0.00353 -0.00353 2.09680 A14 2.10517 0.00031 0.00000 0.00171 0.00170 2.10688 A15 2.06422 -0.00003 0.00000 0.00119 0.00119 2.06541 A16 2.11368 -0.00070 0.00000 -0.00700 -0.00700 2.10668 A17 2.06185 0.00023 0.00000 0.00343 0.00342 2.06527 A18 2.09453 0.00044 0.00000 0.00282 0.00282 2.09735 A19 1.60447 -0.00064 0.00000 -0.02737 -0.02706 1.57741 A20 1.49256 0.00027 0.00000 0.00416 0.00390 1.49646 A21 1.96537 -0.00016 0.00000 0.01967 0.01924 1.98461 A22 2.11629 -0.00095 0.00000 -0.00475 -0.00478 2.11151 A23 2.13110 0.00061 0.00000 -0.00542 -0.00530 2.12580 A24 1.96522 0.00048 0.00000 0.01243 0.01234 1.97755 A25 1.15271 -0.00061 0.00000 -0.01787 -0.01803 1.13468 A26 1.45746 -0.00062 0.00000 -0.03502 -0.03527 1.42219 D1 2.70043 0.00105 0.00000 0.01058 0.01067 2.71110 D2 0.00126 0.00047 0.00000 -0.00278 -0.00270 -0.00144 D3 -0.01220 0.00053 0.00000 0.00685 0.00689 -0.00531 D4 -2.71137 -0.00005 0.00000 -0.00651 -0.00648 -2.71785 D5 -2.24564 0.00008 0.00000 -0.00220 -0.00231 -2.24795 D6 1.33837 -0.00049 0.00000 -0.01556 -0.01568 1.32269 D7 -1.97315 0.00088 0.00000 -0.00327 -0.00324 -1.97639 D8 1.57158 0.00022 0.00000 -0.00786 -0.00791 1.56367 D9 0.13661 0.00007 0.00000 -0.02209 -0.02227 0.11434 D10 2.00427 -0.00021 0.00000 0.03419 0.03414 2.03841 D11 -0.29629 0.00008 0.00000 0.04819 0.04849 -0.24780 D12 1.91239 0.00057 0.00000 0.03431 0.03431 1.94670 D13 -2.25539 -0.00034 0.00000 0.03146 0.03151 -2.22388 D14 -0.28950 0.00028 0.00000 0.04846 0.04858 -0.24092 D15 0.02354 0.00025 0.00000 -0.00998 -0.00998 0.01356 D16 2.98655 -0.00036 0.00000 -0.01400 -0.01399 2.97255 D17 2.74901 0.00054 0.00000 -0.00880 -0.00880 2.74021 D18 -0.57117 -0.00007 0.00000 -0.01282 -0.01281 -0.58398 D19 -0.03961 0.00136 0.00000 0.03870 0.03870 -0.00091 D20 -3.00780 0.00146 0.00000 0.04330 0.04330 -2.96451 D21 2.92702 0.00072 0.00000 0.03428 0.03428 2.96130 D22 -0.04118 0.00082 0.00000 0.03888 0.03888 -0.00230 D23 -1.45630 0.00042 0.00000 -0.02788 -0.02787 -1.48417 D24 -2.95601 0.00048 0.00000 -0.01620 -0.01622 -2.97222 D25 0.60968 -0.00002 0.00000 -0.02556 -0.02555 0.58413 D26 1.50869 0.00030 0.00000 -0.03253 -0.03252 1.47616 D27 0.00898 0.00036 0.00000 -0.02085 -0.02086 -0.01188 D28 -2.70852 -0.00015 0.00000 -0.03021 -0.03020 -2.73872 D29 0.13234 -0.00023 0.00000 -0.02328 -0.02318 0.10916 D30 -0.24995 -0.00063 0.00000 -0.03661 -0.03638 -0.28633 D31 -1.74765 0.00037 0.00000 0.00133 0.00140 -1.74626 D32 -2.12994 -0.00003 0.00000 -0.01200 -0.01180 -2.14174 D33 1.78485 0.00023 0.00000 -0.00389 -0.00385 1.78100 D34 1.40256 -0.00017 0.00000 -0.01722 -0.01705 1.38551 Item Value Threshold Converged? Maximum Force 0.002681 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.078206 0.001800 NO RMS Displacement 0.021576 0.001200 NO Predicted change in Energy=-2.067790D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321261 -0.636687 0.218216 2 6 0 -0.498584 -1.989422 0.437326 3 1 0 0.671187 -0.212650 0.132126 4 1 0 -1.084750 0.075162 0.508027 5 1 0 -1.401829 -2.359747 0.906928 6 1 0 0.351867 -2.653961 0.526193 7 6 0 -1.038120 -2.945651 -1.368402 8 6 0 -2.097474 -2.149801 -1.753624 9 1 0 -1.197432 -3.965823 -1.045079 10 1 0 -0.026076 -2.756407 -1.712471 11 1 0 -3.114330 -2.540283 -1.723718 12 6 0 -1.916755 -0.768924 -1.978818 13 6 0 -0.677070 -0.185128 -1.817518 14 1 0 -2.801118 -0.147277 -2.116206 15 1 0 -0.561402 0.890478 -1.835557 16 1 0 0.240603 -0.719621 -2.042687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381790 0.000000 3 H 1.082669 2.149053 0.000000 4 H 1.083344 2.147346 1.818640 0.000000 5 H 2.147298 1.083291 3.083462 2.487658 0.000000 6 H 2.148800 1.082947 2.493441 3.084202 1.818508 7 C 2.891809 2.113322 3.555645 3.556469 2.377540 8 C 3.054930 2.717064 3.869637 3.330336 2.757996 9 H 3.666979 2.567504 4.354751 4.330634 2.536058 10 H 2.882342 2.330913 3.218604 3.750891 2.985178 11 H 3.898207 3.437396 4.815825 3.992547 3.144129 12 C 2.718464 3.055909 3.385701 2.754835 3.335176 13 C 2.115353 2.893382 2.370584 2.375314 3.560457 14 H 3.440747 3.900730 4.137170 3.143565 3.999047 15 H 2.570581 3.669301 2.570592 2.535946 4.334917 16 H 2.331148 2.882578 2.274254 2.982345 3.753376 6 7 8 9 10 6 H 0.000000 7 C 2.367834 0.000000 8 C 3.383934 1.379856 0.000000 9 H 2.567139 1.081975 2.147103 0.000000 10 H 2.272653 1.085555 2.158785 1.811125 0.000000 11 H 4.133950 2.145045 1.089664 2.483388 3.095828 12 C 3.869766 2.425437 1.410741 3.407266 2.756029 13 C 3.556237 2.820027 2.425195 3.893725 2.654487 14 H 4.817370 3.390910 2.153296 4.277899 3.830329 15 H 4.356027 3.893762 3.407275 4.961154 3.688020 16 H 3.217638 2.654243 2.756007 3.687953 2.080542 11 12 13 14 15 11 H 0.000000 12 C 2.153363 0.000000 13 C 3.390545 1.379730 0.000000 14 H 2.445123 1.089688 2.145281 0.000000 15 H 4.277859 2.147353 1.081958 2.484357 0.000000 16 H 3.830422 2.158867 1.085591 3.095974 1.810672 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 1.451951 -0.700710 -0.254449 2 6 0 1.461314 0.681048 -0.253940 3 1 0 1.976203 -1.260688 0.509591 4 1 0 1.281948 -1.252180 -1.171299 5 1 0 1.303684 1.235383 -1.171211 6 1 0 1.992390 1.232700 0.511836 7 6 0 -0.368628 1.412209 0.509504 8 6 0 -1.255375 0.714240 -0.284550 9 1 0 -0.247569 2.481888 0.400867 10 1 0 -0.054787 1.040019 1.479766 11 1 0 -1.837847 1.235984 -1.043416 12 6 0 -1.266345 -0.696459 -0.284454 13 6 0 -0.389816 -1.407738 0.508916 14 1 0 -1.858660 -1.209051 -1.041971 15 1 0 -0.284661 -2.479128 0.400757 16 1 0 -0.069315 -1.040473 1.478918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4012262 3.8652452 2.4551611 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 144.0485840860 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999666 0.001607 0.000313 -0.025802 Ang= 2.96 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) = 0.112861631494 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0054 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 -0.000215567 0.000103225 -0.000153729 2 6 0.000089596 -0.000088053 -0.000002235 3 1 0.000039213 0.000010213 -0.000039842 4 1 0.000026535 -0.000045716 0.000157338 5 1 -0.000061323 0.000041041 -0.000075346 6 1 -0.000003765 0.000027038 0.000077420 7 6 0.000038218 -0.000058154 0.000125732 8 6 -0.000034522 -0.000213922 0.000083778 9 1 -0.000005825 0.000006256 0.000002961 10 1 -0.000014178 -0.000004605 -0.000101684 11 1 -0.000005004 -0.000037409 -0.000035603 12 6 0.000003888 0.000184886 -0.000040565 13 6 0.000216293 0.000079569 -0.000031271 14 1 0.000030557 0.000053574 0.000038742 15 1 -0.000058125 -0.000015699 0.000053764 16 1 -0.000045991 -0.000042243 -0.000059462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216293 RMS 0.000084451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316049 RMS 0.000060133 Search for a saddle point. Step number 24 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17586 0.00455 0.01184 0.01515 0.01922 Eigenvalues --- 0.02203 0.02435 0.02781 0.03150 0.04023 Eigenvalues --- 0.04404 0.05171 0.06320 0.06993 0.08631 Eigenvalues --- 0.09148 0.09381 0.10150 0.10369 0.11673 Eigenvalues --- 0.12068 0.12360 0.13477 0.14657 0.18142 Eigenvalues --- 0.19947 0.21362 0.25088 0.25366 0.25732 Eigenvalues --- 0.26803 0.27601 0.27871 0.28286 0.28545 Eigenvalues --- 0.34914 0.37061 0.42532 0.78422 0.80553 Eigenvalues --- 0.89211 1.89761 Eigenvectors required to have negative eigenvalues: R4 D18 D5 D1 R8 1 0.29854 0.29086 0.28476 0.27199 0.25983 R1 D4 R13 R9 R7 1 -0.19893 -0.19752 0.19651 -0.18219 0.17796 RFO step: Lambda0=5.263309219D-09 Lambda=-2.54474462D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185207 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 0.00002 0.00000 0.00002 0.00002 2.61123 R2 2.04595 0.00006 0.00000 0.00014 0.00014 2.04609 R3 2.04722 -0.00007 0.00000 0.00024 0.00024 2.04746 R4 4.40523 0.00000 0.00000 0.00307 0.00307 4.40830 R5 2.04712 0.00000 0.00000 0.00004 0.00004 2.04716 R6 2.04647 -0.00001 0.00000 -0.00021 -0.00021 2.04627 R7 4.29772 0.00000 0.00000 0.00367 0.00367 4.30139 R8 4.48869 -0.00001 0.00000 0.00452 0.00452 4.49322 R9 2.60755 0.00005 0.00000 0.00000 0.00000 2.60755 R10 2.04464 0.00000 0.00000 -0.00013 -0.00013 2.04451 R11 2.05140 0.00002 0.00000 0.00010 0.00010 2.05151 R12 2.05917 0.00002 0.00000 -0.00002 -0.00002 2.05914 R13 2.66591 0.00032 0.00000 0.00103 0.00103 2.66694 R14 2.60731 0.00001 0.00000 0.00012 0.00012 2.60744 R15 2.05921 0.00000 0.00000 -0.00008 -0.00008 2.05913 R16 2.04460 -0.00002 0.00000 -0.00010 -0.00010 2.04451 R17 2.05147 -0.00006 0.00000 -0.00006 -0.00006 2.05141 A1 2.11025 0.00002 0.00000 0.00037 0.00037 2.11062 A2 2.10646 -0.00006 0.00000 -0.00118 -0.00118 2.10528 A3 1.72126 -0.00003 0.00000 -0.00184 -0.00184 1.71941 A4 1.99319 0.00002 0.00000 0.00043 0.00043 1.99361 A5 2.04058 0.00010 0.00000 0.00290 0.00290 2.04348 A6 2.10645 -0.00007 0.00000 -0.00053 -0.00053 2.10592 A7 2.10944 0.00002 0.00000 0.00026 0.00026 2.10970 A8 1.99264 0.00004 0.00000 0.00030 0.00030 1.99295 A9 1.09857 -0.00010 0.00000 -0.00233 -0.00233 1.09623 A10 2.11087 0.00002 0.00000 0.00024 0.00024 2.11111 A11 2.12552 -0.00008 0.00000 -0.00090 -0.00090 2.12462 A12 1.97834 0.00003 0.00000 0.00051 0.00051 1.97885 A13 2.09680 -0.00003 0.00000 0.00020 0.00020 2.09700 A14 2.10688 0.00002 0.00000 -0.00031 -0.00031 2.10657 A15 2.06541 0.00001 0.00000 0.00026 0.00026 2.06567 A16 2.10668 0.00001 0.00000 -0.00032 -0.00032 2.10637 A17 2.06527 0.00006 0.00000 0.00080 0.00080 2.06607 A18 2.09735 -0.00007 0.00000 -0.00079 -0.00079 2.09655 A19 1.57741 -0.00012 0.00000 -0.00224 -0.00224 1.57517 A20 1.49646 -0.00003 0.00000 0.00008 0.00008 1.49654 A21 1.98461 0.00010 0.00000 0.00199 0.00199 1.98660 A22 2.11151 -0.00001 0.00000 0.00020 0.00020 2.11171 A23 2.12580 -0.00001 0.00000 -0.00059 -0.00059 2.12521 A24 1.97755 0.00004 0.00000 0.00055 0.00055 1.97811 A25 1.13468 -0.00010 0.00000 -0.00169 -0.00169 1.13299 A26 1.42219 -0.00008 0.00000 -0.00309 -0.00309 1.41910 D1 2.71110 0.00004 0.00000 0.00029 0.00029 2.71139 D2 -0.00144 0.00005 0.00000 0.00010 0.00011 -0.00133 D3 -0.00531 0.00009 0.00000 0.00123 0.00123 -0.00409 D4 -2.71785 0.00009 0.00000 0.00105 0.00105 -2.71681 D5 -2.24795 0.00002 0.00000 -0.00025 -0.00025 -2.24820 D6 1.32269 0.00002 0.00000 -0.00043 -0.00043 1.32226 D7 -1.97639 -0.00001 0.00000 -0.00091 -0.00091 -1.97730 D8 1.56367 0.00004 0.00000 -0.00005 -0.00005 1.56362 D9 0.11434 -0.00001 0.00000 -0.00192 -0.00192 0.11242 D10 2.03841 -0.00003 0.00000 0.00292 0.00292 2.04133 D11 -0.24780 0.00001 0.00000 0.00406 0.00406 -0.24374 D12 1.94670 -0.00003 0.00000 0.00282 0.00282 1.94951 D13 -2.22388 -0.00003 0.00000 0.00320 0.00320 -2.22068 D14 -0.24092 0.00001 0.00000 0.00407 0.00407 -0.23685 D15 0.01356 -0.00001 0.00000 -0.00151 -0.00151 0.01205 D16 2.97255 0.00001 0.00000 -0.00050 -0.00050 2.97205 D17 2.74021 -0.00009 0.00000 -0.00184 -0.00184 2.73837 D18 -0.58398 -0.00007 0.00000 -0.00083 -0.00083 -0.58482 D19 -0.00091 -0.00006 0.00000 0.00024 0.00024 -0.00067 D20 -2.96451 -0.00001 0.00000 0.00226 0.00226 -2.96224 D21 2.96130 -0.00004 0.00000 0.00122 0.00122 2.96252 D22 -0.00230 0.00001 0.00000 0.00325 0.00325 0.00095 D23 -1.48417 -0.00003 0.00000 -0.00113 -0.00113 -1.48531 D24 -2.97222 0.00007 0.00000 0.00013 0.00013 -2.97210 D25 0.58413 0.00000 0.00000 -0.00048 -0.00048 0.58364 D26 1.47616 -0.00007 0.00000 -0.00303 -0.00303 1.47313 D27 -0.01188 0.00003 0.00000 -0.00177 -0.00177 -0.01366 D28 -2.73872 -0.00003 0.00000 -0.00238 -0.00238 -2.74110 D29 0.10916 -0.00001 0.00000 -0.00192 -0.00192 0.10724 D30 -0.28633 -0.00003 0.00000 -0.00288 -0.00288 -0.28921 D31 -1.74626 0.00008 0.00000 -0.00009 -0.00009 -1.74635 D32 -2.14174 0.00006 0.00000 -0.00105 -0.00105 -2.14279 D33 1.78100 0.00003 0.00000 -0.00060 -0.00060 1.78039 D34 1.38551 0.00001 0.00000 -0.00157 -0.00157 1.38395 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005759 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-1.269828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322686 -0.635711 0.218290 2 6 0 -0.498036 -1.988733 0.437294 3 1 0 0.669052 -0.209802 0.132314 4 1 0 -1.087710 0.074194 0.509290 5 1 0 -1.401129 -2.359925 0.906547 6 1 0 0.353128 -2.652151 0.526374 7 6 0 -1.038372 -2.946365 -1.369016 8 6 0 -2.097724 -2.150116 -1.753413 9 1 0 -1.197577 -3.966357 -1.045298 10 1 0 -0.026884 -2.757060 -1.714855 11 1 0 -3.114655 -2.540398 -1.723872 12 6 0 -1.916227 -0.768767 -1.978487 13 6 0 -0.675803 -0.186176 -1.817948 14 1 0 -2.799821 -0.145512 -2.113159 15 1 0 -0.558932 0.889254 -1.835579 16 1 0 0.240834 -0.722116 -2.043744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381803 0.000000 3 H 1.082744 2.149349 0.000000 4 H 1.083470 2.146758 1.819059 0.000000 5 H 2.147010 1.083310 3.083523 2.486158 0.000000 6 H 2.148876 1.082838 2.494025 3.083709 1.818611 7 C 2.893245 2.114657 3.557817 3.557280 2.377749 8 C 3.054799 2.717397 3.869862 3.329791 2.757654 9 H 3.668146 2.568742 4.356923 4.330689 2.536091 10 H 2.885250 2.333249 3.222558 3.753421 2.986305 11 H 3.898066 3.438265 4.815967 3.991442 3.144494 12 C 2.717150 3.055418 3.384019 2.754280 3.334746 13 C 2.114956 2.892564 2.369116 2.377708 3.560078 14 H 3.436880 3.898780 4.132718 3.139559 3.997323 15 H 2.568990 3.667761 2.566801 2.538177 4.334249 16 H 2.332771 2.881978 2.276195 2.986155 3.752690 6 7 8 9 10 6 H 0.000000 7 C 2.369670 0.000000 8 C 3.384693 1.379855 0.000000 9 H 2.569431 1.081907 2.147189 0.000000 10 H 2.275636 1.085610 2.158297 1.811416 0.000000 11 H 4.135410 2.145154 1.089652 2.483749 3.095376 12 C 3.869294 2.425700 1.411285 3.407621 2.755436 13 C 3.554655 2.819865 2.425507 3.893457 2.653520 14 H 4.815751 3.391346 2.154251 4.278594 3.829884 15 H 4.353415 3.893522 3.407698 4.960783 3.686903 16 H 3.216077 2.653094 2.755418 3.686600 2.078662 11 12 13 14 15 11 H 0.000000 12 C 2.154005 0.000000 13 C 3.391049 1.379796 0.000000 14 H 2.446660 1.089643 2.144821 0.000000 15 H 4.278635 2.147488 1.081905 2.483823 0.000000 16 H 3.829853 2.158552 1.085559 3.095622 1.810931 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 1.456205 -0.691461 -0.255026 2 6 0 1.457047 0.690340 -0.253019 3 1 0 1.983700 -1.249407 0.508372 4 1 0 1.290475 -1.241944 -1.173400 5 1 0 1.295827 1.244206 -1.169971 6 1 0 1.984539 1.244612 0.513187 7 6 0 -0.379326 1.410322 0.509302 8 6 0 -1.260110 0.705856 -0.285650 9 1 0 -0.265221 2.480669 0.400395 10 1 0 -0.065191 1.040188 1.480316 11 1 0 -1.846105 1.223200 -1.044798 12 6 0 -1.260746 -0.705428 -0.284875 13 6 0 -0.379997 -1.409542 0.510324 14 1 0 -1.846355 -1.223460 -1.043839 15 1 0 -0.266358 -2.480113 0.403161 16 1 0 -0.063748 -1.038474 1.480239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997140 3.8652240 2.4556268 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 144.0447798718 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000139 0.000204 -0.003421 Ang= 0.39 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) = 0.112860775065 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0054 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 -0.000159450 -0.000037293 -0.000055617 2 6 0.000105487 0.000030803 0.000055614 3 1 -0.000003005 -0.000011999 -0.000008029 4 1 0.000084011 -0.000011123 0.000021803 5 1 -0.000037577 0.000001237 -0.000081021 6 1 -0.000009454 -0.000011462 -0.000004732 7 6 -0.000070843 0.000050753 -0.000049614 8 6 0.000049742 0.000116834 -0.000024420 9 1 0.000007917 0.000007350 0.000013569 10 1 0.000006220 -0.000012350 0.000059249 11 1 0.000009119 0.000020325 0.000020735 12 6 0.000070375 -0.000087116 0.000137872 13 6 0.000017875 0.000012199 -0.000026615 14 1 -0.000022505 -0.000056004 -0.000041366 15 1 -0.000053041 0.000000943 0.000007837 16 1 0.000005128 -0.000013097 -0.000025264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159450 RMS 0.000052968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176195 RMS 0.000043375 Search for a saddle point. Step number 25 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.17592 0.00213 0.01228 0.01492 0.01918 Eigenvalues --- 0.02210 0.02412 0.02893 0.03151 0.04010 Eigenvalues --- 0.04418 0.05176 0.06366 0.06991 0.08625 Eigenvalues --- 0.09116 0.09393 0.10152 0.10390 0.11679 Eigenvalues --- 0.12131 0.12405 0.13492 0.14457 0.18207 Eigenvalues --- 0.19993 0.21407 0.25117 0.25365 0.25760 Eigenvalues --- 0.26804 0.27609 0.27871 0.28301 0.28560 Eigenvalues --- 0.35192 0.36982 0.42525 0.78396 0.80549 Eigenvalues --- 0.89240 1.89811 Eigenvectors required to have negative eigenvalues: R4 D18 D5 D1 R8 1 0.29034 0.28936 0.28454 0.27576 0.25451 R1 D4 R13 R9 R14 1 -0.19958 -0.19876 0.19666 -0.18246 -0.17324 RFO step: Lambda0=7.875066890D-09 Lambda=-7.49224543D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112964 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 -0.00003 0.00000 0.00000 0.00000 2.61123 R2 2.04609 0.00001 0.00000 0.00004 0.00004 2.04613 R3 2.04746 -0.00003 0.00000 -0.00015 -0.00015 2.04731 R4 4.40830 -0.00005 0.00000 0.00182 0.00182 4.41011 R5 2.04716 0.00000 0.00000 -0.00003 -0.00003 2.04713 R6 2.04627 0.00000 0.00000 -0.00008 -0.00008 2.04619 R7 4.30139 0.00000 0.00000 0.00334 0.00334 4.30473 R8 4.49322 -0.00003 0.00000 0.00174 0.00174 4.49496 R9 2.60755 -0.00006 0.00000 -0.00017 -0.00017 2.60738 R10 2.04451 0.00000 0.00000 0.00003 0.00003 2.04454 R11 2.05151 -0.00002 0.00000 -0.00011 -0.00011 2.05139 R12 2.05914 -0.00002 0.00000 0.00001 0.00001 2.05916 R13 2.66694 -0.00018 0.00000 -0.00054 -0.00054 2.66641 R14 2.60744 -0.00008 0.00000 -0.00001 -0.00001 2.60743 R15 2.05913 -0.00001 0.00000 -0.00003 -0.00003 2.05910 R16 2.04451 0.00000 0.00000 -0.00003 -0.00003 2.04448 R17 2.05141 0.00001 0.00000 0.00018 0.00018 2.05158 A1 2.11062 -0.00001 0.00000 -0.00027 -0.00027 2.11035 A2 2.10528 0.00004 0.00000 -0.00003 -0.00003 2.10525 A3 1.71941 -0.00008 0.00000 -0.00097 -0.00097 1.71844 A4 1.99361 -0.00003 0.00000 -0.00018 -0.00018 1.99344 A5 2.04348 0.00005 0.00000 0.00134 0.00134 2.04482 A6 2.10592 -0.00001 0.00000 0.00004 0.00004 2.10597 A7 2.10970 0.00003 0.00000 0.00036 0.00036 2.11006 A8 1.99295 0.00000 0.00000 0.00019 0.00019 1.99313 A9 1.09623 -0.00003 0.00000 -0.00104 -0.00104 1.09520 A10 2.11111 -0.00001 0.00000 0.00008 0.00008 2.11120 A11 2.12462 0.00006 0.00000 0.00092 0.00092 2.12553 A12 1.97885 -0.00003 0.00000 -0.00041 -0.00041 1.97844 A13 2.09700 -0.00001 0.00000 -0.00014 -0.00014 2.09686 A14 2.10657 0.00002 0.00000 0.00026 0.00026 2.10683 A15 2.06567 -0.00002 0.00000 -0.00019 -0.00019 2.06547 A16 2.10637 0.00000 0.00000 0.00002 0.00002 2.10639 A17 2.06607 -0.00007 0.00000 -0.00088 -0.00088 2.06519 A18 2.09655 0.00007 0.00000 0.00111 0.00111 2.09766 A19 1.57517 -0.00006 0.00000 -0.00095 -0.00095 1.57423 A20 1.49654 0.00003 0.00000 0.00038 0.00038 1.49692 A21 1.98660 0.00001 0.00000 0.00118 0.00118 1.98778 A22 2.11171 -0.00001 0.00000 -0.00024 -0.00024 2.11147 A23 2.12521 0.00000 0.00000 -0.00056 -0.00056 2.12465 A24 1.97811 0.00002 0.00000 0.00059 0.00059 1.97870 A25 1.13299 -0.00003 0.00000 -0.00107 -0.00107 1.13192 A26 1.41910 -0.00003 0.00000 -0.00186 -0.00186 1.41725 D1 2.71139 0.00006 0.00000 -0.00011 -0.00011 2.71128 D2 -0.00133 0.00001 0.00000 -0.00178 -0.00178 -0.00311 D3 -0.00409 0.00006 0.00000 0.00125 0.00125 -0.00284 D4 -2.71681 0.00000 0.00000 -0.00042 -0.00042 -2.71722 D5 -2.24820 0.00004 0.00000 0.00032 0.00032 -2.24789 D6 1.32226 -0.00002 0.00000 -0.00134 -0.00134 1.32092 D7 -1.97730 0.00004 0.00000 -0.00078 -0.00078 -1.97808 D8 1.56362 0.00004 0.00000 0.00052 0.00052 1.56414 D9 0.11242 0.00001 0.00000 -0.00094 -0.00094 0.11148 D10 2.04133 0.00001 0.00000 0.00205 0.00205 2.04337 D11 -0.24374 -0.00001 0.00000 0.00201 0.00201 -0.24173 D12 1.94951 -0.00003 0.00000 0.00119 0.00119 1.95071 D13 -2.22068 -0.00004 0.00000 0.00102 0.00102 -2.21966 D14 -0.23685 -0.00001 0.00000 0.00198 0.00198 -0.23487 D15 0.01205 0.00001 0.00000 -0.00040 -0.00040 0.01165 D16 2.97205 -0.00004 0.00000 -0.00095 -0.00095 2.97110 D17 2.73837 0.00006 0.00000 0.00123 0.00123 2.73960 D18 -0.58482 0.00002 0.00000 0.00068 0.00068 -0.58413 D19 -0.00067 0.00006 0.00000 0.00087 0.00087 0.00020 D20 -2.96224 0.00006 0.00000 -0.00079 -0.00079 -2.96303 D21 2.96252 0.00002 0.00000 0.00033 0.00033 2.96286 D22 0.00095 0.00001 0.00000 -0.00132 -0.00132 -0.00037 D23 -1.48531 0.00007 0.00000 -0.00050 -0.00051 -1.48581 D24 -2.97210 0.00007 0.00000 -0.00039 -0.00039 -2.97249 D25 0.58364 0.00005 0.00000 0.00008 0.00008 0.58372 D26 1.47313 0.00006 0.00000 0.00098 0.00098 1.47411 D27 -0.01366 0.00006 0.00000 0.00109 0.00109 -0.01256 D28 -2.74110 0.00004 0.00000 0.00156 0.00156 -2.73954 D29 0.10724 0.00000 0.00000 -0.00094 -0.00094 0.10630 D30 -0.28921 -0.00001 0.00000 -0.00140 -0.00140 -0.29061 D31 -1.74635 0.00006 0.00000 -0.00022 -0.00022 -1.74657 D32 -2.14279 0.00005 0.00000 -0.00068 -0.00068 -2.14347 D33 1.78039 0.00005 0.00000 0.00037 0.00037 1.78077 D34 1.38395 0.00004 0.00000 -0.00009 -0.00009 1.38386 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-3.706432D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.323327 -0.635391 0.218345 2 6 0 -0.496944 -1.988673 0.437122 3 1 0 0.668012 -0.208358 0.133084 4 1 0 -1.088945 0.073466 0.510039 5 1 0 -1.399754 -2.361182 0.905846 6 1 0 0.354773 -2.651456 0.525117 7 6 0 -1.039102 -2.946390 -1.368982 8 6 0 -2.097818 -2.149586 -1.753661 9 1 0 -1.198950 -3.966165 -1.044841 10 1 0 -0.026973 -2.757848 -1.713171 11 1 0 -3.114944 -2.539388 -1.724262 12 6 0 -1.915960 -0.768489 -1.978211 13 6 0 -0.675291 -0.186368 -1.817892 14 1 0 -2.799881 -0.145916 -2.113780 15 1 0 -0.558278 0.889032 -1.835542 16 1 0 0.240838 -0.723031 -2.044473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381802 0.000000 3 H 1.082765 2.149205 0.000000 4 H 1.083390 2.146671 1.818905 0.000000 5 H 2.147022 1.083296 3.083418 2.486117 0.000000 6 H 2.149056 1.082795 2.494099 3.083787 1.818675 7 C 2.893554 2.114987 3.559110 3.557068 2.376421 8 C 3.054572 2.718128 3.870140 3.329282 2.757724 9 H 3.668298 2.568950 4.358230 4.329939 2.534062 10 H 2.885031 2.331580 3.223594 3.753237 2.983475 11 H 3.897698 3.439302 4.816035 3.990461 3.145012 12 C 2.716441 3.055534 3.383523 2.753948 3.334805 13 C 2.114654 2.892265 2.368809 2.378630 3.559973 14 H 3.436817 3.899535 4.132624 3.140041 3.998238 15 H 2.568564 3.667417 2.565841 2.539390 4.334418 16 H 2.333732 2.881750 2.277964 2.988019 3.752260 6 7 8 9 10 6 H 0.000000 7 C 2.370123 0.000000 8 C 3.385248 1.379766 0.000000 9 H 2.570464 1.081924 2.147173 0.000000 10 H 2.273100 1.085551 2.158708 1.811140 0.000000 11 H 4.136569 2.144993 1.089659 2.483614 3.095709 12 C 3.868907 2.425550 1.411001 3.407406 2.756097 13 C 3.553502 2.819859 2.425269 3.893417 2.654015 14 H 4.815948 3.390829 2.153433 4.277840 3.830365 15 H 4.352174 3.893498 3.407357 4.960706 3.687410 16 H 3.214746 2.652897 2.754803 3.686485 2.078933 11 12 13 14 15 11 H 0.000000 12 C 2.153634 0.000000 13 C 3.390779 1.379792 0.000000 14 H 2.445343 1.089629 2.145476 0.000000 15 H 4.278199 2.147331 1.081890 2.484616 0.000000 16 H 3.829225 2.158295 1.085652 3.095777 1.811349 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 1.456400 -0.690388 -0.255810 2 6 0 1.456911 0.691409 -0.252280 3 1 0 1.984866 -1.248808 0.506601 4 1 0 1.291168 -1.239828 -1.174802 5 1 0 1.294779 1.246278 -1.168448 6 1 0 1.983518 1.245278 0.514767 7 6 0 -0.380848 1.410262 0.508681 8 6 0 -1.260982 0.704373 -0.285573 9 1 0 -0.267649 2.480635 0.398922 10 1 0 -0.064616 1.041350 1.479414 11 1 0 -1.847700 1.220741 -1.044838 12 6 0 -1.259839 -0.706627 -0.284698 13 6 0 -0.378476 -1.409595 0.510828 14 1 0 -1.846077 -1.224601 -1.043197 15 1 0 -0.263907 -2.480067 0.403821 16 1 0 -0.063383 -1.037583 1.480861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002603 3.8652388 2.4556563 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 144.0474137938 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000039 -0.000434 Ang= 0.05 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) = 0.112860834494 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0054 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 -0.000043309 -0.000078368 -0.000025357 2 6 -0.000003938 0.000042352 0.000028341 3 1 0.000000509 -0.000000900 -0.000029942 4 1 0.000040025 0.000013624 -0.000011645 5 1 -0.000023697 0.000011382 -0.000014360 6 1 0.000003024 0.000007289 0.000016523 7 6 0.000022057 -0.000036237 0.000023279 8 6 0.000008358 -0.000133546 0.000063659 9 1 -0.000011863 -0.000001532 -0.000014440 10 1 -0.000012460 0.000004689 -0.000052712 11 1 -0.000005841 -0.000010902 0.000004817 12 6 0.000031743 0.000047431 -0.000049784 13 6 -0.000016233 0.000032826 0.000007327 14 1 0.000031081 0.000057973 0.000010439 15 1 -0.000015877 0.000002789 0.000005836 16 1 -0.000003579 0.000041132 0.000038018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133546 RMS 0.000034797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177650 RMS 0.000036442 Search for a saddle point. Step number 26 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.17602 0.00073 0.01221 0.01477 0.01940 Eigenvalues --- 0.02220 0.02447 0.02899 0.03164 0.03959 Eigenvalues --- 0.04421 0.05185 0.06475 0.06968 0.08664 Eigenvalues --- 0.09101 0.09401 0.10128 0.10365 0.11684 Eigenvalues --- 0.12244 0.12504 0.13484 0.14074 0.18259 Eigenvalues --- 0.20078 0.21459 0.25158 0.25357 0.25790 Eigenvalues --- 0.26804 0.27617 0.27871 0.28334 0.28595 Eigenvalues --- 0.35712 0.36881 0.42502 0.78375 0.80556 Eigenvalues --- 0.89280 1.89566 Eigenvectors required to have negative eigenvalues: R4 D18 D5 D1 R8 1 0.30581 0.29148 0.28171 0.27120 0.26613 D4 R1 R13 R7 R9 1 -0.20340 -0.19971 0.19603 0.19083 -0.18329 RFO step: Lambda0=4.058978038D-08 Lambda=-1.29583863D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00429887 RMS(Int)= 0.00001570 Iteration 2 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 -0.00005 0.00000 0.00002 0.00002 2.61125 R2 2.04613 0.00001 0.00000 -0.00019 -0.00019 2.04594 R3 2.04731 -0.00004 0.00000 0.00000 -0.00001 2.04730 R4 4.41011 0.00002 0.00000 -0.00885 -0.00885 4.40126 R5 2.04713 0.00001 0.00000 -0.00009 -0.00009 2.04705 R6 2.04619 0.00000 0.00000 0.00025 0.00025 2.04644 R7 4.30473 -0.00002 0.00000 -0.01561 -0.01561 4.28912 R8 4.49496 -0.00003 0.00000 -0.00487 -0.00486 4.49010 R9 2.60738 0.00001 0.00000 0.00017 0.00017 2.60755 R10 2.04454 0.00000 0.00000 0.00013 0.00013 2.04467 R11 2.05139 0.00001 0.00000 0.00007 0.00007 2.05147 R12 2.05916 0.00001 0.00000 -0.00005 -0.00005 2.05911 R13 2.66641 0.00018 0.00000 -0.00031 -0.00031 2.66610 R14 2.60743 -0.00002 0.00000 -0.00033 -0.00033 2.60710 R15 2.05910 0.00001 0.00000 0.00005 0.00005 2.05915 R16 2.04448 0.00000 0.00000 0.00008 0.00008 2.04456 R17 2.05158 -0.00003 0.00000 -0.00019 -0.00019 2.05140 A1 2.11035 0.00003 0.00000 -0.00075 -0.00075 2.10960 A2 2.10525 -0.00006 0.00000 0.00184 0.00184 2.10709 A3 1.71844 0.00006 0.00000 0.00384 0.00385 1.72229 A4 1.99344 0.00002 0.00000 0.00013 0.00012 1.99356 A5 2.04482 -0.00001 0.00000 -0.00428 -0.00429 2.04053 A6 2.10597 -0.00002 0.00000 0.00029 0.00029 2.10626 A7 2.11006 0.00000 0.00000 -0.00079 -0.00079 2.10927 A8 1.99313 0.00002 0.00000 -0.00064 -0.00064 1.99250 A9 1.09520 0.00000 0.00000 0.00347 0.00346 1.09866 A10 2.11120 0.00000 0.00000 -0.00014 -0.00014 2.11106 A11 2.12553 -0.00005 0.00000 0.00032 0.00032 2.12585 A12 1.97844 0.00003 0.00000 -0.00050 -0.00050 1.97794 A13 2.09686 -0.00002 0.00000 0.00003 0.00003 2.09688 A14 2.10683 0.00004 0.00000 -0.00015 -0.00015 2.10667 A15 2.06547 -0.00001 0.00000 0.00012 0.00012 2.06559 A16 2.10639 0.00004 0.00000 0.00022 0.00022 2.10661 A17 2.06519 0.00006 0.00000 -0.00067 -0.00067 2.06453 A18 2.09766 -0.00010 0.00000 0.00048 0.00048 2.09813 A19 1.57423 -0.00001 0.00000 0.00551 0.00552 1.57975 A20 1.49692 -0.00003 0.00000 -0.00151 -0.00152 1.49540 A21 1.98778 0.00002 0.00000 -0.00652 -0.00653 1.98125 A22 2.11147 0.00001 0.00000 0.00000 0.00000 2.11147 A23 2.12465 -0.00002 0.00000 0.00220 0.00220 2.12685 A24 1.97870 0.00002 0.00000 -0.00146 -0.00147 1.97723 A25 1.13192 -0.00002 0.00000 0.00518 0.00517 1.13709 A26 1.41725 -0.00001 0.00000 0.00897 0.00897 1.42621 D1 2.71128 0.00000 0.00000 0.00306 0.00306 2.71434 D2 -0.00311 0.00000 0.00000 0.00632 0.00632 0.00321 D3 -0.00284 0.00002 0.00000 -0.00031 -0.00032 -0.00316 D4 -2.71722 0.00002 0.00000 0.00294 0.00294 -2.71428 D5 -2.24789 0.00001 0.00000 0.00082 0.00082 -2.24706 D6 1.32092 0.00001 0.00000 0.00408 0.00408 1.32500 D7 -1.97808 -0.00003 0.00000 0.00179 0.00179 -1.97629 D8 1.56414 -0.00001 0.00000 -0.00113 -0.00113 1.56300 D9 0.11148 0.00000 0.00000 0.00504 0.00504 0.11652 D10 2.04337 -0.00004 0.00000 -0.00796 -0.00796 2.03541 D11 -0.24173 -0.00001 0.00000 -0.01070 -0.01069 -0.25242 D12 1.95071 -0.00003 0.00000 -0.00672 -0.00672 1.94399 D13 -2.21966 -0.00003 0.00000 -0.00712 -0.00712 -2.22678 D14 -0.23487 -0.00002 0.00000 -0.01015 -0.01013 -0.24500 D15 0.01165 0.00000 0.00000 0.00028 0.00028 0.01192 D16 2.97110 0.00004 0.00000 0.00022 0.00022 2.97132 D17 2.73960 -0.00006 0.00000 -0.00078 -0.00078 2.73882 D18 -0.58413 -0.00002 0.00000 -0.00083 -0.00083 -0.58497 D19 0.00020 -0.00008 0.00000 0.00068 0.00068 0.00088 D20 -2.96303 -0.00006 0.00000 0.00043 0.00043 -2.96260 D21 2.96286 -0.00004 0.00000 0.00062 0.00062 2.96347 D22 -0.00037 -0.00002 0.00000 0.00037 0.00037 0.00000 D23 -1.48581 -0.00005 0.00000 0.00141 0.00141 -1.48440 D24 -2.97249 -0.00001 0.00000 -0.00014 -0.00014 -2.97262 D25 0.58372 -0.00004 0.00000 -0.00193 -0.00193 0.58179 D26 1.47411 -0.00005 0.00000 0.00155 0.00154 1.47565 D27 -0.01256 -0.00001 0.00000 -0.00001 -0.00001 -0.01257 D28 -2.73954 -0.00004 0.00000 -0.00180 -0.00180 -2.74134 D29 0.10630 0.00001 0.00000 0.00467 0.00467 0.11097 D30 -0.29061 0.00001 0.00000 0.00690 0.00690 -0.28370 D31 -1.74657 0.00002 0.00000 0.00093 0.00093 -1.74564 D32 -2.14347 0.00002 0.00000 0.00316 0.00317 -2.14031 D33 1.78077 -0.00001 0.00000 -0.00098 -0.00098 1.77979 D34 1.38386 0.00000 0.00000 0.00125 0.00126 1.38512 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.015089 0.001800 NO RMS Displacement 0.004296 0.001200 NO Predicted change in Energy=-6.280519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319794 -0.637038 0.218213 2 6 0 -0.499419 -1.989492 0.437317 3 1 0 0.673593 -0.215759 0.129504 4 1 0 -1.080960 0.076806 0.509383 5 1 0 -1.403441 -2.358097 0.906686 6 1 0 0.350027 -2.655080 0.527700 7 6 0 -1.037790 -2.945043 -1.368183 8 6 0 -2.097437 -2.150204 -1.754689 9 1 0 -1.196402 -3.965183 -1.044353 10 1 0 -0.025436 -2.755388 -1.711221 11 1 0 -3.113876 -2.541840 -1.726823 12 6 0 -1.917595 -0.768980 -1.979062 13 6 0 -0.678286 -0.184672 -1.817660 14 1 0 -2.802815 -0.148433 -2.115644 15 1 0 -0.563185 0.890975 -1.835400 16 1 0 0.240273 -0.718315 -2.041032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381812 0.000000 3 H 1.082665 2.148683 0.000000 4 H 1.083387 2.147783 1.818889 0.000000 5 H 2.147168 1.083251 3.083455 2.488091 0.000000 6 H 2.148706 1.082929 2.492697 3.084033 1.818373 7 C 2.891204 2.112523 3.552590 3.557906 2.377654 8 C 3.056473 2.717421 3.869221 3.334490 2.758218 9 H 3.665933 2.566025 4.351207 4.331870 2.536167 10 H 2.880411 2.329694 3.213507 3.750539 2.984992 11 H 3.901068 3.438601 4.816796 3.998834 3.145587 12 C 2.719999 3.056102 3.386202 2.758201 3.334245 13 C 2.116111 2.893836 2.370652 2.376057 3.559731 14 H 3.442531 3.900352 4.138918 3.147426 3.996916 15 H 2.571261 3.669659 2.572028 2.535541 4.333766 16 H 2.329049 2.881883 2.269704 2.980351 3.752296 6 7 8 9 10 6 H 0.000000 7 C 2.367380 0.000000 8 C 3.384417 1.379857 0.000000 9 H 2.564988 1.081993 2.147228 0.000000 10 H 2.272400 1.085590 2.159011 1.810933 0.000000 11 H 4.134528 2.145070 1.089635 2.483621 3.095854 12 C 3.870832 2.425382 1.410839 3.407273 2.756415 13 C 3.558237 2.819737 2.425133 3.893418 2.654454 14 H 4.817776 3.390433 2.152890 4.277359 3.830615 15 H 4.358061 3.893401 3.407229 4.960744 3.687893 16 H 3.218926 2.654145 2.756300 3.687757 2.080635 11 12 13 14 15 11 H 0.000000 12 C 2.153543 0.000000 13 C 3.390662 1.379620 0.000000 14 H 2.444655 1.089655 2.145631 0.000000 15 H 4.278087 2.147211 1.081933 2.484924 0.000000 16 H 3.830703 2.159353 1.085552 3.096889 1.810427 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 1.452327 -0.701691 -0.253579 2 6 0 1.461461 0.680090 -0.255005 3 1 0 1.974630 -1.259892 0.513085 4 1 0 1.284171 -1.255100 -1.169652 5 1 0 1.303452 1.232914 -1.173074 6 1 0 1.993798 1.232728 0.509158 7 6 0 -0.366790 1.411929 0.509626 8 6 0 -1.255580 0.715480 -0.283479 9 1 0 -0.244097 2.481462 0.401207 10 1 0 -0.051927 1.039223 1.479398 11 1 0 -1.839334 1.238433 -1.040483 12 6 0 -1.267488 -0.695308 -0.284585 13 6 0 -0.391404 -1.407700 0.508086 14 1 0 -1.860318 -1.206131 -1.042847 15 1 0 -0.287211 -2.479094 0.399286 16 1 0 -0.068318 -1.041347 1.477531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4025610 3.8637567 2.4544241 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 144.0457105315 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000231 -0.000281 0.004256 Ang= -0.49 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) = 0.112862924389 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0054 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 -0.000219976 0.000024260 -0.000108090 2 6 0.000057614 0.000050785 0.000104872 3 1 0.000038489 0.000067905 0.000027456 4 1 0.000038651 -0.000105858 0.000078480 5 1 -0.000088906 0.000027372 -0.000052014 6 1 0.000004440 -0.000001855 0.000025246 7 6 0.000076938 -0.000121382 0.000132049 8 6 0.000032971 -0.000215642 0.000112817 9 1 -0.000041286 -0.000011690 -0.000047207 10 1 -0.000036506 0.000015579 -0.000137841 11 1 -0.000010915 -0.000022711 0.000011317 12 6 0.000052781 0.000065770 -0.000006965 13 6 0.000185237 0.000179960 0.000010159 14 1 0.000071365 0.000122071 -0.000010202 15 1 -0.000064950 0.000005054 0.000052708 16 1 -0.000095947 -0.000079616 -0.000192784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219976 RMS 0.000090472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356987 RMS 0.000088678 Search for a saddle point. Step number 27 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.17541 0.00488 0.01226 0.01491 0.01934 Eigenvalues --- 0.02175 0.02373 0.02913 0.03166 0.03919 Eigenvalues --- 0.04441 0.05190 0.06442 0.06997 0.08596 Eigenvalues --- 0.09073 0.09405 0.10105 0.10362 0.11680 Eigenvalues --- 0.12267 0.12494 0.13500 0.14020 0.18264 Eigenvalues --- 0.20084 0.21513 0.25163 0.25357 0.25815 Eigenvalues --- 0.26807 0.27618 0.27872 0.28344 0.28600 Eigenvalues --- 0.36006 0.36893 0.42472 0.78388 0.80558 Eigenvalues --- 0.89326 1.89591 Eigenvectors required to have negative eigenvalues: D18 R4 D5 D1 R8 1 0.29491 0.29489 0.28756 0.27456 0.25269 D4 R1 R13 R9 R7 1 -0.20734 -0.19970 0.19530 -0.18298 0.18169 RFO step: Lambda0=1.079066662D-07 Lambda=-5.17094921D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00320698 RMS(Int)= 0.00000805 Iteration 2 RMS(Cart)= 0.00001282 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 -0.00006 0.00000 -0.00003 -0.00003 2.61122 R2 2.04594 0.00007 0.00000 0.00024 0.00024 2.04618 R3 2.04730 -0.00015 0.00000 -0.00005 -0.00005 2.04726 R4 4.40126 0.00009 0.00000 0.00584 0.00584 4.40710 R5 2.04705 0.00004 0.00000 0.00014 0.00014 2.04719 R6 2.04644 0.00001 0.00000 -0.00019 -0.00019 2.04625 R7 4.28912 0.00005 0.00000 0.01046 0.01046 4.29958 R8 4.49010 -0.00004 0.00000 0.00282 0.00282 4.49292 R9 2.60755 0.00005 0.00000 -0.00004 -0.00004 2.60751 R10 2.04467 0.00000 0.00000 -0.00015 -0.00015 2.04452 R11 2.05147 0.00001 0.00000 -0.00002 -0.00002 2.05145 R12 2.05911 0.00002 0.00000 0.00006 0.00006 2.05917 R13 2.66610 0.00036 0.00000 0.00053 0.00053 2.66663 R14 2.60710 -0.00007 0.00000 0.00033 0.00033 2.60744 R15 2.05915 0.00001 0.00000 -0.00001 -0.00001 2.05914 R16 2.04456 0.00000 0.00000 -0.00004 -0.00004 2.04452 R17 2.05140 -0.00010 0.00000 0.00002 0.00002 2.05142 A1 2.10960 0.00008 0.00000 0.00089 0.00089 2.11049 A2 2.10709 -0.00014 0.00000 -0.00156 -0.00156 2.10553 A3 1.72229 0.00006 0.00000 -0.00247 -0.00246 1.71982 A4 1.99356 0.00003 0.00000 -0.00022 -0.00022 1.99333 A5 2.04053 0.00008 0.00000 0.00308 0.00307 2.04360 A6 2.10626 -0.00007 0.00000 -0.00029 -0.00029 2.10596 A7 2.10927 0.00004 0.00000 0.00066 0.00065 2.10993 A8 1.99250 0.00004 0.00000 0.00046 0.00046 1.99295 A9 1.09866 -0.00007 0.00000 -0.00249 -0.00250 1.09616 A10 2.11106 -0.00002 0.00000 -0.00001 -0.00001 2.11105 A11 2.12585 -0.00012 0.00000 -0.00102 -0.00102 2.12483 A12 1.97794 0.00008 0.00000 0.00084 0.00084 1.97879 A13 2.09688 -0.00008 0.00000 -0.00002 -0.00002 2.09686 A14 2.10667 0.00015 0.00000 0.00014 0.00014 2.10681 A15 2.06559 -0.00006 0.00000 -0.00009 -0.00009 2.06550 A16 2.10661 0.00011 0.00000 -0.00012 -0.00012 2.10649 A17 2.06453 0.00011 0.00000 0.00122 0.00122 2.06575 A18 2.09813 -0.00022 0.00000 -0.00124 -0.00124 2.09689 A19 1.57975 -0.00012 0.00000 -0.00401 -0.00401 1.57574 A20 1.49540 -0.00006 0.00000 0.00106 0.00105 1.49646 A21 1.98125 0.00013 0.00000 0.00482 0.00481 1.98606 A22 2.11147 0.00001 0.00000 0.00003 0.00003 2.11150 A23 2.12685 -0.00006 0.00000 -0.00169 -0.00168 2.12516 A24 1.97723 0.00007 0.00000 0.00113 0.00113 1.97836 A25 1.13709 -0.00013 0.00000 -0.00379 -0.00380 1.13330 A26 1.42621 -0.00012 0.00000 -0.00655 -0.00655 1.41966 D1 2.71434 0.00002 0.00000 -0.00198 -0.00198 2.71236 D2 0.00321 -0.00001 0.00000 -0.00433 -0.00433 -0.00112 D3 -0.00316 0.00009 0.00000 0.00054 0.00054 -0.00262 D4 -2.71428 0.00006 0.00000 -0.00181 -0.00181 -2.71609 D5 -2.24706 0.00003 0.00000 -0.00038 -0.00038 -2.24744 D6 1.32500 0.00000 0.00000 -0.00272 -0.00272 1.32227 D7 -1.97629 -0.00005 0.00000 -0.00152 -0.00152 -1.97781 D8 1.56300 0.00000 0.00000 0.00056 0.00056 1.56356 D9 0.11652 -0.00002 0.00000 -0.00363 -0.00363 0.11289 D10 2.03541 -0.00006 0.00000 0.00569 0.00569 2.04111 D11 -0.25242 0.00003 0.00000 0.00771 0.00772 -0.24470 D12 1.94399 -0.00007 0.00000 0.00475 0.00475 1.94874 D13 -2.22678 -0.00005 0.00000 0.00507 0.00507 -2.22171 D14 -0.24500 0.00002 0.00000 0.00729 0.00730 -0.23771 D15 0.01192 0.00001 0.00000 0.00042 0.00042 0.01234 D16 2.97132 0.00009 0.00000 0.00057 0.00057 2.97189 D17 2.73882 -0.00015 0.00000 0.00007 0.00007 2.73889 D18 -0.58497 -0.00006 0.00000 0.00022 0.00022 -0.58475 D19 0.00088 -0.00017 0.00000 -0.00144 -0.00144 -0.00056 D20 -2.96260 -0.00013 0.00000 -0.00046 -0.00046 -2.96305 D21 2.96347 -0.00009 0.00000 -0.00129 -0.00129 2.96219 D22 0.00000 -0.00005 0.00000 -0.00030 -0.00030 -0.00030 D23 -1.48440 -0.00011 0.00000 -0.00073 -0.00073 -1.48513 D24 -2.97262 0.00003 0.00000 0.00046 0.00046 -2.97217 D25 0.58179 -0.00006 0.00000 0.00174 0.00174 0.58354 D26 1.47565 -0.00012 0.00000 -0.00148 -0.00148 1.47417 D27 -0.01257 0.00002 0.00000 -0.00030 -0.00030 -0.01287 D28 -2.74134 -0.00006 0.00000 0.00099 0.00099 -2.74035 D29 0.11097 -0.00002 0.00000 -0.00335 -0.00335 0.10762 D30 -0.28370 -0.00003 0.00000 -0.00511 -0.00511 -0.28881 D31 -1.74564 0.00008 0.00000 -0.00064 -0.00064 -1.74627 D32 -2.14031 0.00006 0.00000 -0.00240 -0.00240 -2.14270 D33 1.77979 0.00001 0.00000 0.00074 0.00074 1.78053 D34 1.38512 0.00000 0.00000 -0.00102 -0.00102 1.38410 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.011204 0.001800 NO RMS Displacement 0.003212 0.001200 NO Predicted change in Energy=-2.531597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322467 -0.635806 0.218135 2 6 0 -0.497921 -1.988771 0.437369 3 1 0 0.669400 -0.210143 0.131833 4 1 0 -1.086888 0.074410 0.509554 5 1 0 -1.401314 -2.359915 0.906124 6 1 0 0.353031 -2.652437 0.526524 7 6 0 -1.038411 -2.946389 -1.368935 8 6 0 -2.097572 -2.150027 -1.753548 9 1 0 -1.197881 -3.966358 -1.045257 10 1 0 -0.026746 -2.757269 -1.714265 11 1 0 -3.114544 -2.540237 -1.723908 12 6 0 -1.916260 -0.768794 -1.978448 13 6 0 -0.676010 -0.185887 -1.817711 14 1 0 -2.800102 -0.146077 -2.114029 15 1 0 -0.559636 0.889602 -1.835363 16 1 0 0.240778 -0.721647 -2.043338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381797 0.000000 3 H 1.082791 2.149304 0.000000 4 H 1.083362 2.146815 1.818844 0.000000 5 H 2.147042 1.083327 3.083650 2.486377 0.000000 6 H 2.149000 1.082829 2.494127 3.083723 1.818623 7 C 2.893123 2.114686 3.557523 3.557570 2.377298 8 C 3.054734 2.717537 3.869618 3.330351 2.757296 9 H 3.668117 2.568846 4.356768 4.331000 2.535731 10 H 2.884827 2.332836 3.221885 3.753356 2.985593 11 H 3.897959 3.438307 4.815740 3.992008 3.144002 12 C 2.717137 3.055520 3.383934 2.754815 3.334305 13 C 2.114731 2.892662 2.368847 2.377549 3.559738 14 H 3.437659 3.899384 4.133455 3.141163 3.997375 15 H 2.569041 3.667990 2.567066 2.537946 4.333997 16 H 2.332139 2.881872 2.275241 2.985576 3.752294 6 7 8 9 10 6 H 0.000000 7 C 2.369659 0.000000 8 C 3.384760 1.379834 0.000000 9 H 2.569477 1.081912 2.147132 0.000000 10 H 2.275160 1.085581 2.158381 1.811360 0.000000 11 H 4.135349 2.145063 1.089667 2.483543 3.095432 12 C 3.869454 2.425705 1.411120 3.407540 2.755737 13 C 3.555029 2.820126 2.425449 3.893712 2.654101 14 H 4.816286 3.391234 2.153906 4.278310 3.830097 15 H 4.354022 3.893792 3.407534 4.961045 3.687588 16 H 3.216324 2.653417 2.755382 3.687011 2.079330 11 12 13 14 15 11 H 0.000000 12 C 2.153761 0.000000 13 C 3.390901 1.379796 0.000000 14 H 2.446031 1.089650 2.145031 0.000000 15 H 4.278292 2.147366 1.081911 2.483944 0.000000 16 H 3.829816 2.158528 1.085563 3.095679 1.811088 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 1.455826 -0.692075 -0.254900 2 6 0 1.457430 0.689720 -0.253171 3 1 0 1.982956 -1.250059 0.508791 4 1 0 1.290441 -1.242833 -1.173042 5 1 0 1.295775 1.243536 -1.170097 6 1 0 1.985193 1.244063 0.512786 7 6 0 -0.378606 1.410578 0.509216 8 6 0 -1.259866 0.706313 -0.285350 9 1 0 -0.264208 2.480873 0.400057 10 1 0 -0.064014 1.040577 1.480101 11 1 0 -1.845657 1.223845 -1.044549 12 6 0 -1.261118 -0.704806 -0.284742 13 6 0 -0.380516 -1.409547 0.510064 14 1 0 -1.847969 -1.222185 -1.043201 15 1 0 -0.267680 -2.480171 0.402529 16 1 0 -0.063745 -1.038753 1.479917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998683 3.8653963 2.4554595 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 144.0456948052 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000187 0.000274 -0.003599 Ang= 0.41 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) = 0.112860439826 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0054 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 -0.000074624 -0.000021403 -0.000043328 2 6 0.000039164 0.000003838 0.000011649 3 1 -0.000003535 -0.000020670 0.000007282 4 1 0.000026125 0.000004083 0.000025550 5 1 -0.000020756 0.000015789 -0.000044203 6 1 -0.000004188 0.000003328 -0.000001819 7 6 -0.000029937 0.000034441 -0.000029016 8 6 0.000006725 0.000002872 0.000029456 9 1 0.000009276 0.000004413 0.000013419 10 1 0.000006668 -0.000009692 0.000026530 11 1 0.000002814 0.000002450 0.000003005 12 6 0.000055517 -0.000010302 0.000046395 13 6 0.000017256 0.000007757 -0.000003333 14 1 -0.000003291 -0.000013647 -0.000008868 15 1 -0.000033114 -0.000001730 0.000010887 16 1 0.000005903 -0.000001526 -0.000043606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074624 RMS 0.000024255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061242 RMS 0.000027512 Search for a saddle point. Step number 28 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17627 0.00436 0.01225 0.01415 0.01945 Eigenvalues --- 0.02235 0.02327 0.02809 0.03161 0.03711 Eigenvalues --- 0.04454 0.05176 0.06480 0.06741 0.08610 Eigenvalues --- 0.09018 0.09412 0.09928 0.10336 0.11681 Eigenvalues --- 0.12241 0.12608 0.12996 0.13604 0.18341 Eigenvalues --- 0.20087 0.21535 0.25131 0.25367 0.25859 Eigenvalues --- 0.26807 0.27617 0.27872 0.28362 0.28632 Eigenvalues --- 0.36522 0.36684 0.42371 0.78350 0.80542 Eigenvalues --- 0.89377 1.87993 Eigenvectors required to have negative eigenvalues: D18 R4 D5 D1 R8 1 0.29310 0.29183 0.28367 0.27360 0.25038 D4 R1 R13 R9 R7 1 -0.21258 -0.20031 0.19531 -0.18360 0.17808 RFO step: Lambda0=4.229174885D-09 Lambda=-1.84811513D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021558 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 -0.00003 0.00000 0.00001 0.00001 2.61123 R2 2.04618 0.00001 0.00000 -0.00005 -0.00005 2.04613 R3 2.04726 -0.00001 0.00000 0.00002 0.00002 2.04728 R4 4.40710 -0.00003 0.00000 0.00019 0.00019 4.40730 R5 2.04719 -0.00001 0.00000 -0.00002 -0.00002 2.04718 R6 2.04625 -0.00001 0.00000 -0.00006 -0.00006 2.04619 R7 4.29958 0.00000 0.00000 0.00029 0.00029 4.29987 R8 4.49292 -0.00002 0.00000 0.00045 0.00045 4.49337 R9 2.60751 -0.00002 0.00000 -0.00003 -0.00003 2.60748 R10 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R11 2.05145 0.00000 0.00000 -0.00003 -0.00003 2.05142 R12 2.05917 0.00000 0.00000 -0.00001 -0.00001 2.05916 R13 2.66663 -0.00003 0.00000 0.00000 0.00000 2.66663 R14 2.60744 -0.00006 0.00000 0.00002 0.00002 2.60746 R15 2.05914 0.00000 0.00000 -0.00002 -0.00002 2.05912 R16 2.04452 -0.00001 0.00000 0.00000 0.00000 2.04451 R17 2.05142 0.00000 0.00000 0.00006 0.00006 2.05148 A1 2.11049 0.00000 0.00000 -0.00032 -0.00032 2.11017 A2 2.10553 0.00000 0.00000 0.00005 0.00005 2.10558 A3 1.71982 -0.00005 0.00000 0.00009 0.00009 1.71991 A4 1.99333 0.00000 0.00000 -0.00002 -0.00002 1.99331 A5 2.04360 0.00004 0.00000 0.00042 0.00042 2.04402 A6 2.10596 -0.00002 0.00000 -0.00014 -0.00014 2.10583 A7 2.10993 0.00001 0.00000 0.00013 0.00013 2.11005 A8 1.99295 0.00002 0.00000 0.00020 0.00020 1.99315 A9 1.09616 -0.00004 0.00000 -0.00038 -0.00038 1.09577 A10 2.11105 0.00000 0.00000 0.00009 0.00009 2.11114 A11 2.12483 0.00003 0.00000 0.00038 0.00038 2.12521 A12 1.97879 -0.00002 0.00000 -0.00021 -0.00021 1.97858 A13 2.09686 0.00001 0.00000 0.00000 0.00000 2.09686 A14 2.10681 -0.00002 0.00000 -0.00004 -0.00004 2.10677 A15 2.06550 0.00001 0.00000 0.00000 0.00000 2.06550 A16 2.10649 -0.00004 0.00000 -0.00001 -0.00001 2.10648 A17 2.06575 0.00000 0.00000 -0.00010 -0.00010 2.06565 A18 2.09689 0.00004 0.00000 0.00017 0.00017 2.09706 A19 1.57574 -0.00006 0.00000 -0.00007 -0.00007 1.57567 A20 1.49646 0.00001 0.00000 0.00000 0.00000 1.49645 A21 1.98606 0.00004 0.00000 0.00022 0.00022 1.98627 A22 2.11150 0.00001 0.00000 -0.00015 -0.00015 2.11135 A23 2.12516 -0.00002 0.00000 -0.00006 -0.00006 2.12510 A24 1.97836 0.00001 0.00000 0.00015 0.00015 1.97850 A25 1.13330 -0.00004 0.00000 -0.00027 -0.00027 1.13302 A26 1.41966 -0.00003 0.00000 -0.00025 -0.00025 1.41942 D1 2.71236 0.00003 0.00000 0.00021 0.00021 2.71257 D2 -0.00112 0.00001 0.00000 -0.00036 -0.00036 -0.00147 D3 -0.00262 0.00003 0.00000 0.00101 0.00101 -0.00161 D4 -2.71609 0.00000 0.00000 0.00044 0.00044 -2.71565 D5 -2.24744 0.00002 0.00000 0.00033 0.00033 -2.24710 D6 1.32227 -0.00001 0.00000 -0.00023 -0.00023 1.32204 D7 -1.97781 0.00004 0.00000 -0.00053 -0.00053 -1.97834 D8 1.56356 0.00004 0.00000 0.00029 0.00029 1.56385 D9 0.11289 0.00000 0.00000 0.00006 0.00006 0.11295 D10 2.04111 -0.00002 0.00000 0.00028 0.00028 2.04138 D11 -0.24470 -0.00001 0.00000 -0.00013 -0.00013 -0.24483 D12 1.94874 -0.00004 0.00000 -0.00014 -0.00014 1.94859 D13 -2.22171 -0.00003 0.00000 -0.00028 -0.00028 -2.22199 D14 -0.23771 -0.00001 0.00000 -0.00010 -0.00010 -0.23780 D15 0.01234 0.00000 0.00000 -0.00015 -0.00015 0.01219 D16 2.97189 -0.00003 0.00000 -0.00040 -0.00040 2.97149 D17 2.73889 0.00003 0.00000 0.00057 0.00057 2.73946 D18 -0.58475 0.00001 0.00000 0.00032 0.00032 -0.58443 D19 -0.00056 0.00002 0.00000 -0.00001 -0.00001 -0.00058 D20 -2.96305 0.00004 0.00000 -0.00039 -0.00039 -2.96344 D21 2.96219 0.00000 0.00000 -0.00026 -0.00026 2.96193 D22 -0.00030 0.00002 0.00000 -0.00063 -0.00063 -0.00094 D23 -1.48513 0.00004 0.00000 0.00001 0.00001 -1.48512 D24 -2.97217 0.00006 0.00000 0.00005 0.00005 -2.97212 D25 0.58354 0.00004 0.00000 0.00020 0.00020 0.58374 D26 1.47417 0.00002 0.00000 0.00037 0.00037 1.47454 D27 -0.01287 0.00004 0.00000 0.00040 0.00040 -0.01246 D28 -2.74035 0.00002 0.00000 0.00056 0.00056 -2.73979 D29 0.10762 0.00000 0.00000 0.00003 0.00003 0.10765 D30 -0.28881 0.00000 0.00000 0.00007 0.00007 -0.28874 D31 -1.74627 0.00006 0.00000 0.00001 0.00001 -1.74627 D32 -2.14270 0.00006 0.00000 0.00004 0.00004 -2.14266 D33 1.78053 0.00004 0.00000 0.00021 0.00021 1.78074 D34 1.38410 0.00004 0.00000 0.00024 0.00024 1.38434 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-9.028878D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0834 -DE/DX = 0.0 ! ! R4 R(1,16) 2.3321 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(3,16) 2.2752 -DE/DX = 0.0 ! ! R8 R(4,13) 2.3775 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(8,12) 1.4111 -DE/DX = 0.0 ! ! R14 R(12,13) 1.3798 -DE/DX = -0.0001 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0819 -DE/DX = 0.0 ! ! R17 R(13,16) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.9221 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6382 -DE/DX = 0.0 ! ! A3 A(2,1,16) 98.5387 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 114.2096 -DE/DX = 0.0 ! ! A5 A(4,1,16) 117.0899 -DE/DX = 0.0 ! ! A6 A(1,2,5) 120.6628 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.8899 -DE/DX = 0.0 ! ! A8 A(5,2,6) 114.1879 -DE/DX = 0.0 ! ! A9 A(1,4,13) 62.8052 -DE/DX = 0.0 ! ! A10 A(8,7,9) 120.954 -DE/DX = 0.0 ! ! A11 A(8,7,10) 121.7438 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.3762 -DE/DX = 0.0 ! ! A13 A(7,8,11) 120.1413 -DE/DX = 0.0 ! ! A14 A(7,8,12) 120.7116 -DE/DX = 0.0 ! ! A15 A(11,8,12) 118.3442 -DE/DX = 0.0 ! ! A16 A(8,12,13) 120.6931 -DE/DX = 0.0 ! ! A17 A(8,12,14) 118.3587 -DE/DX = 0.0 ! ! A18 A(13,12,14) 120.1429 -DE/DX = 0.0 ! ! A19 A(4,13,12) 90.2832 -DE/DX = -0.0001 ! ! A20 A(4,13,15) 85.7406 -DE/DX = 0.0 ! ! A21 A(4,13,16) 113.7927 -DE/DX = 0.0 ! ! A22 A(12,13,15) 120.9798 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.763 -DE/DX = 0.0 ! ! A24 A(15,13,16) 113.3515 -DE/DX = 0.0 ! ! A25 A(1,16,13) 64.933 -DE/DX = 0.0 ! ! A26 A(3,16,13) 81.3407 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 155.4066 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.064 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.15 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -155.6206 -DE/DX = 0.0 ! ! D5 D(16,1,2,5) -128.7686 -DE/DX = 0.0 ! ! D6 D(16,1,2,6) 75.7608 -DE/DX = 0.0 ! ! D7 D(2,1,4,13) -113.32 -DE/DX = 0.0 ! ! D8 D(3,1,4,13) 89.5854 -DE/DX = 0.0 ! ! D9 D(16,1,4,13) 6.4682 -DE/DX = 0.0 ! ! D10 D(2,1,16,13) 116.9468 -DE/DX = 0.0 ! ! D11 D(4,1,16,13) -14.0205 -DE/DX = 0.0 ! ! D12 D(1,4,13,12) 111.6545 -DE/DX = 0.0 ! ! D13 D(1,4,13,15) -127.2946 -DE/DX = 0.0 ! ! D14 D(1,4,13,16) -13.6195 -DE/DX = 0.0 ! ! D15 D(9,7,8,11) 0.7071 -DE/DX = 0.0 ! ! D16 D(9,7,8,12) 170.2765 -DE/DX = 0.0 ! ! D17 D(10,7,8,11) 156.9268 -DE/DX = 0.0 ! ! D18 D(10,7,8,12) -33.5037 -DE/DX = 0.0 ! ! D19 D(7,8,12,13) -0.0323 -DE/DX = 0.0 ! ! D20 D(7,8,12,14) -169.7705 -DE/DX = 0.0 ! ! D21 D(11,8,12,13) 169.7207 -DE/DX = 0.0 ! ! D22 D(11,8,12,14) -0.0175 -DE/DX = 0.0 ! ! D23 D(8,12,13,4) -85.0919 -DE/DX = 0.0 ! ! D24 D(8,12,13,15) -170.2927 -DE/DX = 0.0001 ! ! D25 D(8,12,13,16) 33.4341 -DE/DX = 0.0 ! ! D26 D(14,12,13,4) 84.4637 -DE/DX = 0.0 ! ! D27 D(14,12,13,15) -0.7371 -DE/DX = 0.0 ! ! D28 D(14,12,13,16) -157.0103 -DE/DX = 0.0 ! ! D29 D(4,13,16,1) 6.1661 -DE/DX = 0.0 ! ! D30 D(4,13,16,3) -16.5477 -DE/DX = 0.0 ! ! D31 D(12,13,16,1) -100.0541 -DE/DX = 0.0001 ! ! D32 D(12,13,16,3) -122.7679 -DE/DX = 0.0001 ! ! D33 D(15,13,16,1) 102.0169 -DE/DX = 0.0 ! ! D34 D(15,13,16,3) 79.3031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322467 -0.635806 0.218135 2 6 0 -0.497921 -1.988771 0.437369 3 1 0 0.669400 -0.210143 0.131833 4 1 0 -1.086888 0.074410 0.509554 5 1 0 -1.401314 -2.359915 0.906124 6 1 0 0.353031 -2.652437 0.526524 7 6 0 -1.038411 -2.946389 -1.368935 8 6 0 -2.097572 -2.150027 -1.753548 9 1 0 -1.197881 -3.966358 -1.045257 10 1 0 -0.026746 -2.757269 -1.714265 11 1 0 -3.114544 -2.540237 -1.723908 12 6 0 -1.916260 -0.768794 -1.978448 13 6 0 -0.676010 -0.185887 -1.817711 14 1 0 -2.800102 -0.146077 -2.114029 15 1 0 -0.559636 0.889602 -1.835363 16 1 0 0.240778 -0.721647 -2.043338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381797 0.000000 3 H 1.082791 2.149304 0.000000 4 H 1.083362 2.146815 1.818844 0.000000 5 H 2.147042 1.083327 3.083650 2.486377 0.000000 6 H 2.149000 1.082829 2.494127 3.083723 1.818623 7 C 2.893123 2.114686 3.557523 3.557570 2.377298 8 C 3.054734 2.717537 3.869618 3.330351 2.757296 9 H 3.668117 2.568846 4.356768 4.331000 2.535731 10 H 2.884827 2.332836 3.221885 3.753356 2.985593 11 H 3.897959 3.438307 4.815740 3.992008 3.144002 12 C 2.717137 3.055520 3.383934 2.754815 3.334305 13 C 2.114731 2.892662 2.368847 2.377549 3.559738 14 H 3.437659 3.899384 4.133455 3.141163 3.997375 15 H 2.569041 3.667990 2.567066 2.537946 4.333997 16 H 2.332139 2.881872 2.275241 2.985576 3.752294 6 7 8 9 10 6 H 0.000000 7 C 2.369659 0.000000 8 C 3.384760 1.379834 0.000000 9 H 2.569477 1.081912 2.147132 0.000000 10 H 2.275160 1.085581 2.158381 1.811360 0.000000 11 H 4.135349 2.145063 1.089667 2.483543 3.095432 12 C 3.869454 2.425705 1.411120 3.407540 2.755737 13 C 3.555029 2.820126 2.425449 3.893712 2.654101 14 H 4.816286 3.391234 2.153906 4.278310 3.830097 15 H 4.354022 3.893792 3.407534 4.961045 3.687588 16 H 3.216324 2.653417 2.755382 3.687011 2.079330 11 12 13 14 15 11 H 0.000000 12 C 2.153761 0.000000 13 C 3.390901 1.379796 0.000000 14 H 2.446031 1.089650 2.145031 0.000000 15 H 4.278292 2.147366 1.081911 2.483944 0.000000 16 H 3.829816 2.158528 1.085563 3.095679 1.811088 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 1.455826 -0.692075 -0.254900 2 6 0 1.457430 0.689720 -0.253171 3 1 0 1.982956 -1.250059 0.508791 4 1 0 1.290441 -1.242833 -1.173042 5 1 0 1.295775 1.243536 -1.170097 6 1 0 1.985193 1.244063 0.512786 7 6 0 -0.378606 1.410578 0.509216 8 6 0 -1.259866 0.706313 -0.285350 9 1 0 -0.264208 2.480873 0.400057 10 1 0 -0.064014 1.040577 1.480101 11 1 0 -1.845657 1.223845 -1.044549 12 6 0 -1.261118 -0.704806 -0.284742 13 6 0 -0.380516 -1.409547 0.510064 14 1 0 -1.847969 -1.222185 -1.043201 15 1 0 -0.267680 -2.480171 0.402529 16 1 0 -0.063745 -1.038753 1.479917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998683 3.8653963 2.4554595 ********************************************************************** 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 -- -1.05765 -0.95267 -0.92617 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51236 Alpha occ. eigenvalues -- -0.50172 -0.46227 -0.46104 -0.44024 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03065 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23494 0.23826 0.23972 0.24444 Alpha virt. eigenvalues -- 0.24461 0.24929 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92617 -0.80596 -0.75186 1 1 C 1S 0.27702 0.50622 -0.11910 -0.12815 0.40900 2 1PX -0.04587 0.04496 0.03292 -0.05746 0.03652 3 1PY 0.06285 0.14394 0.08520 -0.08309 -0.27845 4 1PZ 0.01267 -0.00492 -0.01093 0.06218 -0.00353 5 2 C 1S 0.27694 0.50618 0.11962 -0.12799 -0.40899 6 1PX -0.04597 0.04470 -0.03271 -0.05736 -0.03737 7 1PY -0.06283 -0.14407 0.08513 0.08320 -0.27840 8 1PZ 0.01248 -0.00528 0.01093 0.06224 0.00284 9 3 H 1S 0.11321 0.21070 -0.07928 -0.01909 0.28973 10 4 H 1S 0.11894 0.19663 -0.08193 -0.05954 0.27189 11 5 H 1S 0.11883 0.19666 0.08221 -0.05937 -0.27201 12 6 H 1S 0.11317 0.21068 0.07939 -0.01905 -0.28968 13 7 C 1S 0.34931 -0.08947 0.47066 0.36853 0.04135 14 1PX -0.04157 0.11789 -0.05601 0.05851 -0.16478 15 1PY -0.09845 0.03973 0.01119 0.08488 -0.02293 16 1PZ -0.05775 0.03548 -0.05752 0.12102 -0.05076 17 8 C 1S 0.42072 -0.30412 0.28775 -0.26969 0.18312 18 1PX 0.08910 0.01586 0.08328 0.15006 -0.01583 19 1PY -0.06860 0.06934 0.20467 0.20382 0.12123 20 1PZ 0.05904 -0.01167 0.06465 0.17726 0.00863 21 9 H 1S 0.12142 -0.01637 0.22687 0.21642 -0.00731 22 10 H 1S 0.16155 -0.00784 0.17530 0.23625 -0.03398 23 11 H 1S 0.13869 -0.12367 0.13516 -0.18309 0.11908 24 12 C 1S 0.42080 -0.30389 -0.28793 -0.26964 -0.18331 25 1PX 0.08930 0.01579 -0.08297 0.14979 0.01618 26 1PY 0.06847 -0.06955 0.20461 -0.20395 0.12107 27 1PZ 0.05897 -0.01156 -0.06472 0.17743 -0.00878 28 13 C 1S 0.34949 -0.08905 -0.47051 0.36873 -0.04129 29 1PX -0.04142 0.11783 0.05609 0.05851 0.16482 30 1PY 0.09849 -0.03988 0.01114 -0.08492 -0.02319 31 1PZ -0.05785 0.03545 0.05754 0.12112 0.05060 32 14 H 1S 0.13871 -0.12356 -0.13525 -0.18305 -0.11918 33 15 H 1S 0.12148 -0.01616 -0.22676 0.21659 0.00740 34 16 H 1S 0.16167 -0.00758 -0.17516 0.23635 0.03398 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51236 1 1 C 1S -0.14387 -0.01026 -0.00295 -0.02075 0.02207 2 1PX -0.03155 -0.00550 0.20030 -0.11021 -0.11517 3 1PY 0.09381 0.09549 -0.04553 -0.19052 0.56152 4 1PZ 0.05027 0.13614 0.42610 -0.22224 -0.02942 5 2 C 1S 0.14377 -0.01045 -0.00317 -0.02079 0.02207 6 1PX 0.03219 -0.00582 0.19994 -0.10955 -0.11646 7 1PY 0.09353 -0.09595 0.04381 0.19136 -0.56115 8 1PZ -0.04916 0.13624 0.42632 -0.22187 -0.03041 9 3 H 1S -0.07752 0.02103 0.28221 -0.07449 -0.25546 10 4 H 1S -0.12506 -0.11889 -0.24212 0.19882 -0.16977 11 5 H 1S 0.12443 -0.11927 -0.24207 0.19878 -0.17031 12 6 H 1S 0.07784 0.02119 0.28208 -0.07461 -0.25501 13 7 C 1S -0.23992 -0.06000 -0.00902 -0.00429 0.02880 14 1PX -0.14982 0.01527 0.08312 0.24088 0.00981 15 1PY -0.11932 -0.34615 0.09860 0.04800 0.04890 16 1PZ -0.25277 0.15568 0.15915 0.30678 0.14781 17 8 C 1S 0.28070 -0.00155 0.02489 -0.01986 -0.01983 18 1PX -0.07041 0.13004 -0.20758 -0.18680 -0.14009 19 1PY 0.16636 -0.29736 -0.03804 -0.28595 0.05530 20 1PZ -0.11748 0.23177 -0.13207 -0.15998 -0.07079 21 9 H 1S -0.18759 -0.26308 0.05770 0.03517 0.03378 22 10 H 1S -0.24373 0.14825 0.10493 0.23679 0.10534 23 11 H 1S 0.25962 -0.24407 0.13802 0.04727 0.10208 24 12 C 1S -0.28053 -0.00129 0.02522 -0.01990 -0.01973 25 1PX 0.07060 0.13050 -0.20777 -0.18631 -0.14052 26 1PY 0.16693 0.29719 0.03806 0.28613 -0.05521 27 1PZ 0.11731 0.23128 -0.13249 -0.16020 -0.07101 28 13 C 1S 0.23971 -0.06035 -0.00953 -0.00423 0.02870 29 1PX 0.15001 0.01581 0.08325 0.24105 0.00999 30 1PY -0.11898 0.34643 -0.09868 -0.04814 -0.04908 31 1PZ 0.25313 0.15485 0.15858 0.30663 0.14794 32 14 H 1S -0.25968 -0.24378 0.13853 0.04719 0.10245 33 15 H 1S 0.18739 -0.26326 0.05766 0.03537 0.03401 34 16 H 1S 0.24394 0.14790 0.10439 0.23678 0.10529 11 12 13 14 15 O O O O O Eigenvalues -- -0.50172 -0.46227 -0.46104 -0.44024 -0.42924 1 1 C 1S 0.02230 -0.01013 0.00127 0.00364 0.00034 2 1PX 0.00004 -0.30511 -0.11525 0.16899 0.15760 3 1PY -0.00330 0.03422 -0.00212 0.10852 -0.00163 4 1PZ 0.04575 0.18503 -0.27245 -0.04789 0.37601 5 2 C 1S -0.02238 -0.00991 -0.00094 0.00353 -0.00035 6 1PX -0.00042 -0.30140 0.12300 0.16766 -0.15939 7 1PY -0.00373 -0.03388 -0.00158 -0.10889 -0.00033 8 1PZ -0.04510 0.19393 0.26743 -0.05052 -0.37538 9 3 H 1S 0.03485 -0.02853 -0.20501 -0.00787 0.28212 10 4 H 1S -0.02471 -0.08815 0.20129 -0.03232 -0.27954 11 5 H 1S 0.02418 -0.09510 -0.19845 -0.03039 0.27916 12 6 H 1S -0.03497 -0.02140 0.20595 -0.00985 -0.28257 13 7 C 1S -0.05077 0.00646 -0.05275 0.00564 -0.01044 14 1PX 0.08831 0.31439 0.10918 -0.07312 0.10695 15 1PY 0.48468 0.04537 -0.01259 0.32961 -0.05853 16 1PZ -0.11769 -0.22225 0.29811 -0.03591 0.23672 17 8 C 1S -0.06368 -0.02212 0.06576 0.04713 0.02004 18 1PX -0.14279 0.28123 -0.25516 -0.04363 -0.14636 19 1PY 0.00385 -0.18470 0.02890 -0.38705 -0.00390 20 1PZ -0.20174 -0.27870 -0.20287 0.19752 -0.13912 21 9 H 1S 0.34744 0.08388 -0.05547 0.26929 -0.06376 22 10 H 1S -0.18661 -0.08850 0.20203 -0.15724 0.18527 23 11 H 1S 0.12707 -0.05089 0.27363 -0.22135 0.16287 24 12 C 1S 0.06356 -0.02404 -0.06533 0.04678 -0.02054 25 1PX 0.14314 0.28790 0.24704 -0.04088 0.14815 26 1PY 0.00435 0.18468 0.02191 0.38729 -0.00685 27 1PZ 0.20102 -0.27390 0.21010 0.19911 0.13596 28 13 C 1S 0.05084 0.00765 0.05253 0.00585 0.01053 29 1PX -0.08669 0.31128 -0.11856 -0.07518 -0.10524 30 1PY 0.48473 -0.04721 -0.01067 -0.33024 -0.05554 31 1PZ 0.11710 -0.23048 -0.29124 -0.03854 -0.23694 32 14 H 1S -0.12709 -0.05794 -0.27128 -0.22364 -0.16100 33 15 H 1S -0.34714 0.08580 0.05225 0.27010 0.06141 34 16 H 1S 0.18668 -0.09401 -0.19893 -0.15975 -0.18391 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03065 0.09826 1 1 C 1S -0.02634 -0.07477 -0.04540 0.06998 0.05841 2 1PX -0.21317 0.47935 0.21478 -0.48690 -0.34841 3 1PY 0.02389 0.09939 0.04207 -0.06982 -0.05601 4 1PZ 0.10716 -0.18726 -0.09128 0.19713 0.14671 5 2 C 1S 0.02474 -0.07544 -0.04536 -0.07026 -0.05856 6 1PX 0.22281 0.47521 0.21358 0.48741 0.34861 7 1PY 0.02149 -0.10059 -0.04222 -0.07074 -0.05666 8 1PZ -0.11070 -0.18422 -0.09040 -0.19676 -0.14615 9 3 H 1S -0.05243 -0.00983 -0.04861 -0.04321 0.00068 10 4 H 1S -0.07576 -0.02254 -0.04261 -0.03114 -0.00179 11 5 H 1S 0.07557 -0.02442 -0.04288 0.03143 0.00210 12 6 H 1S 0.05195 -0.01036 -0.04846 0.04288 -0.00089 13 7 C 1S -0.05716 0.04505 0.08137 0.01830 0.04939 14 1PX -0.46755 0.03976 0.47977 -0.02958 0.34796 15 1PY 0.16017 -0.03982 -0.14518 -0.00658 -0.09861 16 1PZ 0.26463 0.03990 -0.28341 0.02119 -0.17980 17 8 C 1S -0.00053 -0.00640 0.00427 -0.01679 0.05362 18 1PX -0.20307 0.34384 -0.22923 0.34331 -0.30370 19 1PY 0.03527 -0.02263 0.04760 -0.00967 0.00328 20 1PZ 0.25118 -0.29919 0.20933 -0.29231 0.29854 21 9 H 1S 0.04126 -0.00909 -0.00712 0.00187 0.02124 22 10 H 1S -0.00561 0.09713 -0.01217 0.07279 -0.01739 23 11 H 1S -0.05373 0.00712 0.03359 0.01106 -0.00100 24 12 C 1S 0.00039 -0.00640 0.00423 0.01679 -0.05369 25 1PX 0.20988 0.33950 -0.22842 -0.34379 0.30353 26 1PY 0.03524 0.02107 -0.04703 -0.00895 0.00252 27 1PZ -0.25712 -0.29433 0.20883 0.29297 -0.29868 28 13 C 1S 0.05798 0.04387 0.08132 -0.01815 -0.04920 29 1PX 0.46825 0.03064 0.47968 0.03080 -0.34787 30 1PY 0.15976 0.03666 0.14402 -0.00632 -0.09768 31 1PZ -0.26456 0.04522 -0.28418 -0.02190 0.18026 32 14 H 1S 0.05369 0.00620 0.03348 -0.01093 0.00104 33 15 H 1S -0.04138 -0.00830 -0.00713 -0.00188 -0.02124 34 16 H 1S 0.00756 0.09704 -0.01185 -0.07274 0.01724 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21009 0.21629 1 1 C 1S 0.01091 0.00314 0.20642 -0.01325 0.01634 2 1PX -0.00021 -0.01147 -0.05720 -0.17625 -0.00058 3 1PY 0.02357 -0.00161 0.62528 0.05822 -0.01582 4 1PZ 0.00047 -0.00455 0.04993 -0.39676 -0.04754 5 2 C 1S -0.01086 0.00309 -0.20362 -0.03653 0.01619 6 1PX 0.00027 -0.01135 0.07872 -0.16735 -0.00017 7 1PY 0.02360 0.00213 0.62757 0.01565 0.01668 8 1PZ -0.00050 -0.00453 -0.00202 -0.40051 -0.04739 9 3 H 1S 0.00910 0.00547 0.14122 0.42135 0.02787 10 4 H 1S 0.00321 -0.00742 0.18746 -0.35532 -0.06310 11 5 H 1S -0.00335 -0.00756 -0.14507 -0.37496 -0.06324 12 6 H 1S -0.00906 0.00523 -0.18885 0.40217 0.02752 13 7 C 1S -0.03946 -0.14396 0.03018 -0.01678 0.14624 14 1PX 0.13022 0.22034 -0.00158 0.00903 -0.11045 15 1PY 0.22569 0.08931 -0.00013 0.03984 -0.40393 16 1PZ 0.02704 0.31206 0.00644 -0.01817 0.07920 17 8 C 1S -0.14348 0.07237 0.00506 0.02420 -0.24294 18 1PX 0.05766 0.29675 0.00643 0.00136 -0.07316 19 1PY 0.56922 0.06216 -0.03785 0.01485 -0.15093 20 1PZ 0.04710 0.29512 -0.00665 0.00412 -0.07023 21 9 H 1S -0.24685 0.04544 -0.02513 -0.02965 0.29758 22 10 H 1S 0.07505 -0.20597 -0.02152 0.03746 -0.28570 23 11 H 1S -0.11074 0.31053 0.01536 -0.01981 0.16621 24 12 C 1S 0.14343 0.07206 -0.00752 0.02363 -0.24102 25 1PX -0.05689 0.29675 -0.00679 0.00090 -0.07161 26 1PY 0.56928 -0.06240 -0.03606 -0.01939 0.15047 27 1PZ -0.04778 0.29502 0.00598 0.00495 -0.06929 28 13 C 1S 0.03970 -0.14402 -0.02803 -0.02037 0.14506 29 1PX -0.12987 0.22039 0.00049 0.00919 -0.10819 30 1PY 0.22606 -0.08894 0.00401 -0.03952 0.40399 31 1PZ -0.02721 0.31184 -0.00460 -0.01828 0.08068 32 14 H 1S 0.11061 0.31071 -0.01353 -0.02148 0.16588 33 15 H 1S 0.24686 0.04571 0.02790 -0.02636 0.29838 34 16 H 1S -0.07529 -0.20595 0.01745 0.03939 -0.28695 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23494 0.23826 1 1 C 1S -0.00725 0.08911 0.09920 0.47103 -0.02660 2 1PX -0.01913 0.03856 0.02244 0.13196 0.00500 3 1PY -0.00751 0.02357 -0.06798 0.03033 -0.04042 4 1PZ 0.00311 0.01460 -0.01945 0.06217 0.02912 5 2 C 1S 0.00701 -0.08902 0.09921 -0.47033 0.02690 6 1PX 0.01926 -0.03849 0.02255 -0.13210 -0.00495 7 1PY -0.00774 0.02376 0.06784 0.03137 -0.04009 8 1PZ -0.00239 -0.01448 -0.01968 -0.06263 -0.02909 9 3 H 1S 0.00290 -0.07188 -0.07845 -0.40798 -0.02347 10 4 H 1S 0.00486 -0.03606 -0.10336 -0.25350 0.01876 11 5 H 1S -0.00396 0.03607 -0.10366 0.25251 -0.01887 12 6 H 1S -0.00333 0.07172 -0.07800 0.40766 0.02301 13 7 C 1S 0.21277 -0.16678 0.39969 -0.00840 0.18627 14 1PX -0.23159 -0.01931 0.04574 0.01069 0.05152 15 1PY -0.03761 0.11580 0.14291 -0.01543 0.36926 16 1PZ -0.34157 -0.15161 0.14454 -0.01116 -0.00719 17 8 C 1S -0.35166 0.33998 -0.00601 -0.07391 0.15230 18 1PX -0.24833 -0.13187 -0.05858 0.04267 0.07822 19 1PY -0.03049 -0.05527 -0.03312 -0.00479 -0.28368 20 1PZ -0.17351 -0.15571 -0.08082 0.07047 0.10135 21 9 H 1S -0.14918 -0.00151 -0.38469 0.00026 -0.43358 22 10 H 1S 0.20220 0.31444 -0.32082 -0.00304 -0.02518 23 11 H 1S 0.04801 -0.39971 -0.05228 0.11448 0.10905 24 12 C 1S 0.35316 -0.34019 -0.00600 0.07374 -0.15046 25 1PX 0.24889 0.13181 -0.05807 -0.04247 -0.07929 26 1PY -0.03175 -0.05520 0.03284 -0.00464 -0.28517 27 1PZ 0.17403 0.15584 -0.08028 -0.07028 -0.10198 28 13 C 1S -0.21419 0.16640 0.39942 0.00818 -0.18686 29 1PX 0.23257 0.01958 0.04617 -0.01086 -0.05030 30 1PY -0.03955 0.11604 -0.14276 -0.01549 0.37029 31 1PZ 0.34090 0.15092 0.14521 0.01107 0.00798 32 14 H 1S -0.04893 0.39997 -0.05184 -0.11408 -0.11168 33 15 H 1S 0.14808 0.00178 -0.38448 -0.00016 0.43489 34 16 H 1S -0.20034 -0.31381 -0.32121 0.00329 0.02428 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24444 0.24461 0.24929 1 1 C 1S -0.04544 0.10686 -0.35895 0.06481 2 1PX -0.00360 -0.16438 -0.05121 -0.01041 3 1PY 0.03317 0.00672 0.27290 -0.01631 4 1PZ 0.00797 -0.45107 0.04893 0.00104 5 2 C 1S -0.04478 -0.10849 -0.35944 -0.06455 6 1PX -0.00397 0.16347 -0.05333 0.01034 7 1PY -0.03331 0.00383 -0.27297 -0.01611 8 1PZ 0.00697 0.45128 0.04608 -0.00123 9 3 H 1S 0.04074 0.27182 0.33035 -0.05599 10 4 H 1S 0.04620 -0.42566 0.37487 -0.05681 11 5 H 1S 0.04514 0.42709 0.37360 0.05644 12 6 H 1S 0.04101 -0.27016 0.33244 0.05581 13 7 C 1S 0.09307 -0.00068 0.10178 0.31165 14 1PX -0.12627 0.00471 0.04620 0.02317 15 1PY 0.14446 0.02455 -0.01136 -0.08956 16 1PZ -0.22874 -0.01047 0.05709 0.17357 17 8 C 1S -0.29793 0.01245 0.01771 0.06249 18 1PX 0.06822 0.01022 -0.03860 -0.19785 19 1PY -0.24428 -0.02384 0.01510 0.05207 20 1PZ 0.12877 0.01398 -0.02882 -0.26117 21 9 H 1S -0.20064 -0.02489 -0.06164 -0.10419 22 10 H 1S 0.17178 0.01571 -0.12852 -0.38432 23 11 H 1S 0.39702 0.01108 -0.05158 -0.28344 24 12 C 1S -0.29846 -0.01280 0.01761 -0.06279 25 1PX 0.06805 -0.01038 -0.03848 0.19811 26 1PY 0.24267 -0.02352 -0.01496 0.05223 27 1PZ 0.12765 -0.01397 -0.02852 0.26114 28 13 C 1S 0.09196 0.00164 0.10159 -0.31181 29 1PX -0.12695 -0.00457 0.04628 -0.02384 30 1PY -0.14224 0.02413 0.01125 -0.08977 31 1PZ -0.22823 0.01033 0.05682 -0.17371 32 14 H 1S 0.39591 -0.01077 -0.05127 0.28380 33 15 H 1S -0.19792 0.02379 -0.06163 0.10430 34 16 H 1S 0.17180 -0.01615 -0.12822 0.38469 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11903 2 1PX 0.01113 1.02277 3 1PY -0.05838 -0.00968 1.02276 4 1PZ -0.00617 0.03907 0.00801 1.11570 5 2 C 1S 0.30558 -0.07343 0.49437 0.03100 1.11900 6 1PX -0.07449 0.66163 0.05042 -0.22491 0.01112 7 1PY -0.49427 -0.05317 -0.64642 0.01930 0.05835 8 1PZ 0.02954 -0.22434 -0.02087 0.19345 -0.00598 9 3 H 1S 0.55481 0.38353 -0.39994 0.59438 -0.00975 10 4 H 1S 0.55440 -0.14539 -0.39538 -0.69560 -0.00743 11 5 H 1S -0.00748 0.01692 -0.01206 0.00258 0.55448 12 6 H 1S -0.00969 0.01897 -0.01500 -0.01899 0.55465 13 7 C 1S -0.00425 0.03245 0.00089 -0.01397 0.01378 14 1PX 0.00869 0.00864 -0.02251 -0.00299 0.10911 15 1PY 0.00407 -0.00737 0.01021 0.00282 -0.04841 16 1PZ -0.01252 0.01822 0.01454 -0.00983 -0.06671 17 8 C 1S -0.00625 0.01326 0.00010 -0.00547 -0.00180 18 1PX -0.03930 0.21616 0.02914 -0.08638 -0.02102 19 1PY 0.00583 -0.02347 -0.00581 0.01121 0.00432 20 1PZ 0.02946 -0.17262 -0.02451 0.06751 0.02366 21 9 H 1S 0.00903 0.00546 0.01366 -0.00213 -0.00499 22 10 H 1S -0.00851 0.05389 0.00731 -0.01931 0.00530 23 11 H 1S 0.00346 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-0.05799 -0.01426 -0.01339 16 1PZ 0.22182 -0.05005 -0.09397 -0.02084 -0.01834 17 8 C 1S 0.00222 -0.00068 0.00569 0.00204 0.00161 18 1PX -0.00760 -0.02387 -0.00270 0.00863 0.00248 19 1PY -0.00048 0.00601 0.00783 -0.00213 0.00098 20 1PZ 0.01321 0.02093 0.00322 -0.00718 -0.00104 21 9 H 1S 0.00259 0.00106 -0.00024 -0.00198 -0.00232 22 10 H 1S -0.02223 -0.00132 0.01233 0.00582 0.00252 23 11 H 1S -0.02536 0.00146 0.00859 0.00248 0.00308 24 12 C 1S 0.01329 -0.00014 -0.00546 0.00801 0.00073 25 1PX 0.21610 -0.02946 -0.08609 -0.03167 -0.02811 26 1PY 0.02295 -0.00575 -0.01097 -0.00791 -0.00424 27 1PZ -0.17267 0.02476 0.06734 0.03361 0.02069 28 13 C 1S 0.03245 -0.00094 -0.01399 -0.00044 0.00668 29 1PX 0.00866 0.02247 -0.00308 0.02494 0.01386 30 1PY 0.00739 0.01013 -0.00282 0.00034 0.00272 31 1PZ 0.01819 -0.01457 -0.00977 -0.01258 -0.01078 32 14 H 1S -0.00328 0.00007 0.00159 0.00014 0.00671 33 15 H 1S 0.00542 -0.01367 -0.00216 0.00683 0.00617 34 16 H 1S 0.05382 -0.00738 -0.01917 0.00608 0.00107 11 12 13 14 15 11 5 H 1S 0.85614 12 6 H 1S -0.01056 0.86259 13 7 C 1S 0.00666 -0.00046 1.12399 14 1PX 0.01392 0.02482 0.03126 0.98515 15 1PY -0.00272 -0.00041 0.03048 -0.00283 1.08808 16 1PZ -0.01081 -0.01247 0.03541 0.02430 -0.04793 17 8 C 1S 0.00071 0.00803 0.29849 -0.33422 -0.25592 18 1PX -0.02836 -0.03150 0.36437 0.19580 -0.34456 19 1PY 0.00434 0.00799 0.23857 -0.30706 -0.06608 20 1PZ 0.02092 0.03346 0.25154 -0.62762 -0.12711 21 9 H 1S 0.00619 0.00679 0.55289 0.07342 0.80663 22 10 H 1S 0.00102 0.00611 0.55215 0.24618 -0.30647 23 11 H 1S 0.00667 0.00014 -0.01270 0.01419 0.00702 24 12 C 1S 0.00161 0.00202 -0.00277 0.00244 0.01311 25 1PX 0.00248 0.00866 0.00708 0.00222 -0.01873 26 1PY -0.00099 0.00211 -0.00749 0.02567 0.01553 27 1PZ -0.00105 -0.00720 -0.01580 0.02075 0.00111 28 13 C 1S 0.00887 0.00893 -0.03379 -0.04139 0.02952 29 1PX 0.03354 0.03427 -0.04143 -0.22925 0.07246 30 1PY 0.01343 0.01407 -0.02943 -0.07193 0.02693 31 1PZ -0.01851 -0.02077 0.01854 0.12819 -0.04479 32 14 H 1S 0.00308 0.00246 0.03982 -0.05909 -0.02665 33 15 H 1S -0.00234 -0.00196 0.01344 0.01322 -0.00998 34 16 H 1S 0.00255 0.00588 0.00453 0.00085 -0.01643 16 17 18 19 20 16 1PZ 1.07121 17 8 C 1S -0.27032 1.10058 18 1PX -0.51656 -0.05275 1.00951 19 1PY -0.18033 0.02903 -0.02695 0.99312 20 1PZ 0.07681 -0.03460 0.00522 -0.02300 1.05074 21 9 H 1S -0.10586 -0.01343 -0.01606 -0.00249 -0.00264 22 10 H 1S 0.70795 0.00168 -0.02996 -0.00604 0.00075 23 11 H 1S 0.02012 0.56720 -0.42522 0.38023 -0.56423 24 12 C 1S -0.00892 0.28490 -0.01703 -0.48753 0.03109 25 1PX 0.01480 -0.01617 0.36969 0.01261 -0.24242 26 1PY 0.00068 0.48760 -0.01457 -0.64805 0.01711 27 1PZ -0.01490 0.03062 -0.24257 -0.01580 0.31167 28 13 C 1S 0.01846 -0.00277 0.00710 0.00747 -0.01581 29 1PX 0.12776 0.00239 0.00222 -0.02563 0.02081 30 1PY 0.04431 -0.01311 0.01881 0.01550 -0.00117 31 1PZ -0.11522 -0.00890 0.01474 -0.00070 -0.01491 32 14 H 1S -0.02006 -0.01955 0.00768 0.01996 -0.01000 33 15 H 1S -0.00218 0.04892 -0.00312 -0.06704 0.00972 34 16 H 1S 0.00245 -0.01655 0.03882 0.01705 -0.03441 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00636 0.85080 23 11 H 1S -0.01990 0.07756 0.86250 24 12 C 1S 0.04891 -0.01653 -0.01953 1.10058 25 1PX -0.00302 0.03882 0.00765 -0.05286 1.00957 26 1PY 0.06705 -0.01713 -0.01996 -0.02897 0.02693 27 1PZ 0.00967 -0.03444 -0.01001 -0.03457 0.00527 28 13 C 1S 0.01344 0.00452 0.03981 0.29853 0.36406 29 1PX 0.01323 0.00088 -0.05915 -0.33398 0.19613 30 1PY 0.00996 0.01641 0.02669 0.25607 0.34345 31 1PZ -0.00218 0.00240 -0.01996 -0.27033 -0.51689 32 14 H 1S -0.01274 0.00759 -0.01509 0.56725 -0.42606 33 15 H 1S 0.00219 0.00060 -0.01275 -0.01344 -0.01606 34 16 H 1S 0.00060 0.04893 0.00761 0.00167 -0.02990 26 27 28 29 30 26 1PY 0.99306 27 1PZ 0.02305 1.05062 28 13 C 1S -0.23897 0.25175 1.12398 29 1PX 0.30612 -0.62778 0.03115 0.98524 30 1PY -0.06676 0.12815 -0.03048 0.00305 1.08821 31 1PZ 0.18108 0.07735 0.03542 0.02443 0.04792 32 14 H 1S -0.38008 -0.56365 -0.01269 0.01423 -0.00701 33 15 H 1S 0.00256 -0.00266 0.55289 0.07212 -0.80689 34 16 H 1S 0.00609 0.00067 0.55211 0.24757 0.30709 31 32 33 34 31 1PZ 1.07112 32 14 H 1S 0.02010 0.86249 33 15 H 1S -0.10477 -0.01990 0.86534 34 16 H 1S 0.70723 0.07759 -0.00631 0.85078 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11903 2 1PX 0.00000 1.02277 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11900 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 1.02287 7 1PY 0.00000 1.02272 8 1PZ 0.00000 0.00000 1.11576 9 3 H 1S 0.00000 0.00000 0.00000 0.86252 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85614 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.85614 12 6 H 1S 0.00000 0.86259 13 7 C 1S 0.00000 0.00000 1.12399 14 1PX 0.00000 0.00000 0.00000 0.98515 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08808 16 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PZ 1.07121 17 8 C 1S 0.00000 1.10058 18 1PX 0.00000 0.00000 1.00951 19 1PY 0.00000 0.00000 0.00000 0.99312 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05074 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.86534 22 10 H 1S 0.00000 0.85080 23 11 H 1S 0.00000 0.00000 0.86250 24 12 C 1S 0.00000 0.00000 0.00000 1.10058 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00957 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 0.99306 27 1PZ 0.00000 1.05062 28 13 C 1S 0.00000 0.00000 1.12398 29 1PX 0.00000 0.00000 0.00000 0.98524 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08821 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PZ 1.07112 32 14 H 1S 0.00000 0.86249 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85078 Gross orbital populations: 1 1 1 C 1S 1.11903 2 1PX 1.02277 3 1PY 1.02276 4 1PZ 1.11570 5 2 C 1S 1.11900 6 1PX 1.02287 7 1PY 1.02272 8 1PZ 1.11576 9 3 H 1S 0.86252 10 4 H 1S 0.85614 11 5 H 1S 0.85614 12 6 H 1S 0.86259 13 7 C 1S 1.12399 14 1PX 0.98515 15 1PY 1.08808 16 1PZ 1.07121 17 8 C 1S 1.10058 18 1PX 1.00951 19 1PY 0.99312 20 1PZ 1.05074 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 H 1S 0.86250 24 12 C 1S 1.10058 25 1PX 1.00957 26 1PY 0.99306 27 1PZ 1.05062 28 13 C 1S 1.12398 29 1PX 0.98524 30 1PY 1.08821 31 1PZ 1.07112 32 14 H 1S 0.86249 33 15 H 1S 0.86534 34 16 H 1S 0.85078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280349 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862518 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856145 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862589 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268433 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153942 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850804 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153833 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.268546 0.000000 0.000000 0.000000 14 H 0.000000 0.862488 0.000000 0.000000 15 H 0.000000 0.000000 0.865336 0.000000 16 H 0.000000 0.000000 0.000000 0.850784 Mulliken charges: 1 1 C -0.280260 2 C -0.280349 3 H 0.137482 4 H 0.143855 5 H 0.143862 6 H 0.137411 7 C -0.268433 8 C -0.153942 9 H 0.134660 10 H 0.149196 11 H 0.137504 12 C -0.153833 13 C -0.268546 14 H 0.137512 15 H 0.134664 16 H 0.149216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001078 2 C 0.000924 7 C 0.015423 8 C -0.016437 12 C -0.016321 13 C 0.015334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0005 Z= 0.1481 Tot= 0.5521 N-N= 1.440456948052D+02 E-N=-2.461416699636D+02 KE=-2.102694416967D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057652 -1.075200 2 O -0.952668 -0.971430 3 O -0.926169 -0.941221 4 O -0.805956 -0.818327 5 O -0.751861 -0.777582 6 O -0.656483 -0.680201 7 O -0.619263 -0.613095 8 O -0.588249 -0.586477 9 O -0.530467 -0.499583 10 O -0.512355 -0.489820 11 O -0.501719 -0.505117 12 O -0.462274 -0.453813 13 O -0.461044 -0.480587 14 O -0.440244 -0.447728 15 O -0.429240 -0.457688 16 O -0.327549 -0.360863 17 O -0.325332 -0.354739 18 V 0.017324 -0.260069 19 V 0.030649 -0.254572 20 V 0.098264 -0.218324 21 V 0.184948 -0.168024 22 V 0.193647 -0.188128 23 V 0.209688 -0.151977 24 V 0.210088 -0.236785 25 V 0.216293 -0.211609 26 V 0.218218 -0.178938 27 V 0.224922 -0.243678 28 V 0.229011 -0.244538 29 V 0.234941 -0.245873 30 V 0.238259 -0.189010 31 V 0.239724 -0.207102 32 V 0.244443 -0.201754 33 V 0.244611 -0.228603 34 V 0.249285 -0.209648 Total kinetic energy from orbitals=-2.102694416967D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C6H10|VRT114|22-Nov-2016|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.3224668286,-0 .6358056255,0.2181346971|C,-0.4979208596,-1.9887713921,0.4373689096|H, 0.669399827,-0.2101429087,0.1318329705|H,-1.0868884898,0.0744103951,0. 509554125|H,-1.4013136132,-2.3599146015,0.9061239403|H,0.3530307802,-2 .6524365081,0.5265239473|C,-1.0384110864,-2.9463893874,-1.3689349346|C ,-2.0975723016,-2.1500271892,-1.7535479982|H,-1.1978806786,-3.96635762 59,-1.0452567608|H,-0.0267456268,-2.7572686288,-1.7142648591|H,-3.1145 444032,-2.5402370242,-1.7239083341|C,-1.9162597853,-0.7687939722,-1.97 84477008|C,-0.6760102095,-0.1858868215,-1.8177106842|H,-2.8001024449,- 0.1460770422,-2.1140289944|H,-0.5596356964,0.889602336,-1.8353628259|H ,0.2407776366,-0.7216470538,-2.0433382678||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.1128604|RMSD=5.508e-009|RMSF=2.425e-005|Dipole=0.1679846, 0.0004046,0.137725|PG=C01 [X(C6H10)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:43:30 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3224668286,-0.6358056255,0.2181346971 C,0,-0.4979208596,-1.9887713921,0.4373689096 H,0,0.669399827,-0.2101429087,0.1318329705 H,0,-1.0868884898,0.0744103951,0.509554125 H,0,-1.4013136132,-2.3599146015,0.9061239403 H,0,0.3530307802,-2.6524365081,0.5265239473 C,0,-1.0384110864,-2.9463893874,-1.3689349346 C,0,-2.0975723016,-2.1500271892,-1.7535479982 H,0,-1.1978806786,-3.9663576259,-1.0452567608 H,0,-0.0267456268,-2.7572686288,-1.7142648591 H,0,-3.1145444032,-2.5402370242,-1.7239083341 C,0,-1.9162597853,-0.7687939722,-1.9784477008 C,0,-0.6760102095,-0.1858868215,-1.8177106842 H,0,-2.8001024449,-0.1460770422,-2.1140289944 H,0,-0.5596356964,0.889602336,-1.8353628259 H,0,0.2407776366,-0.7216470538,-2.0433382678 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.3321 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(3,16) 2.2752 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.3775 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.4111 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.3798 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.0856 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9221 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6382 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 98.5387 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.2096 calculate D2E/DX2 analytically ! ! A5 A(4,1,16) 117.0899 calculate D2E/DX2 analytically ! ! A6 A(1,2,5) 120.6628 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.8899 calculate D2E/DX2 analytically ! ! A8 A(5,2,6) 114.1879 calculate D2E/DX2 analytically ! ! A9 A(1,4,13) 62.8052 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 120.954 calculate D2E/DX2 analytically ! ! A11 A(8,7,10) 121.7438 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.3762 calculate D2E/DX2 analytically ! ! A13 A(7,8,11) 120.1413 calculate D2E/DX2 analytically ! ! A14 A(7,8,12) 120.7116 calculate D2E/DX2 analytically ! ! A15 A(11,8,12) 118.3442 calculate D2E/DX2 analytically ! ! A16 A(8,12,13) 120.6931 calculate D2E/DX2 analytically ! ! A17 A(8,12,14) 118.3587 calculate D2E/DX2 analytically ! ! A18 A(13,12,14) 120.1429 calculate D2E/DX2 analytically ! ! A19 A(4,13,12) 90.2832 calculate D2E/DX2 analytically ! ! A20 A(4,13,15) 85.7406 calculate D2E/DX2 analytically ! ! A21 A(4,13,16) 113.7927 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 120.9798 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 121.763 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 113.3515 calculate D2E/DX2 analytically ! ! A25 A(1,16,13) 64.933 calculate D2E/DX2 analytically ! ! A26 A(3,16,13) 81.3407 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 155.4066 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.064 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.15 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -155.6206 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,5) -128.7686 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,6) 75.7608 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,13) -113.32 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,13) 89.5854 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,13) 6.4682 calculate D2E/DX2 analytically ! ! D10 D(2,1,16,13) 116.9468 calculate D2E/DX2 analytically ! ! D11 D(4,1,16,13) -14.0205 calculate D2E/DX2 analytically ! ! D12 D(1,4,13,12) 111.6545 calculate D2E/DX2 analytically ! ! D13 D(1,4,13,15) -127.2946 calculate D2E/DX2 analytically ! ! D14 D(1,4,13,16) -13.6195 calculate D2E/DX2 analytically ! ! D15 D(9,7,8,11) 0.7071 calculate D2E/DX2 analytically ! ! D16 D(9,7,8,12) 170.2765 calculate D2E/DX2 analytically ! ! D17 D(10,7,8,11) 156.9268 calculate D2E/DX2 analytically ! ! D18 D(10,7,8,12) -33.5037 calculate D2E/DX2 analytically ! ! D19 D(7,8,12,13) -0.0323 calculate D2E/DX2 analytically ! ! D20 D(7,8,12,14) -169.7705 calculate D2E/DX2 analytically ! ! D21 D(11,8,12,13) 169.7207 calculate D2E/DX2 analytically ! ! D22 D(11,8,12,14) -0.0175 calculate D2E/DX2 analytically ! ! D23 D(8,12,13,4) -85.0919 calculate D2E/DX2 analytically ! ! D24 D(8,12,13,15) -170.2927 calculate D2E/DX2 analytically ! ! D25 D(8,12,13,16) 33.4341 calculate D2E/DX2 analytically ! ! D26 D(14,12,13,4) 84.4637 calculate D2E/DX2 analytically ! ! D27 D(14,12,13,15) -0.7371 calculate D2E/DX2 analytically ! ! D28 D(14,12,13,16) -157.0103 calculate D2E/DX2 analytically ! ! D29 D(4,13,16,1) 6.1661 calculate D2E/DX2 analytically ! ! D30 D(4,13,16,3) -16.5477 calculate D2E/DX2 analytically ! ! D31 D(12,13,16,1) -100.0541 calculate D2E/DX2 analytically ! ! D32 D(12,13,16,3) -122.7679 calculate D2E/DX2 analytically ! ! D33 D(15,13,16,1) 102.0169 calculate D2E/DX2 analytically ! ! D34 D(15,13,16,3) 79.3031 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322467 -0.635806 0.218135 2 6 0 -0.497921 -1.988771 0.437369 3 1 0 0.669400 -0.210143 0.131833 4 1 0 -1.086888 0.074410 0.509554 5 1 0 -1.401314 -2.359915 0.906124 6 1 0 0.353031 -2.652437 0.526524 7 6 0 -1.038411 -2.946389 -1.368935 8 6 0 -2.097572 -2.150027 -1.753548 9 1 0 -1.197881 -3.966358 -1.045257 10 1 0 -0.026746 -2.757269 -1.714265 11 1 0 -3.114544 -2.540237 -1.723908 12 6 0 -1.916260 -0.768794 -1.978448 13 6 0 -0.676010 -0.185887 -1.817711 14 1 0 -2.800102 -0.146077 -2.114029 15 1 0 -0.559636 0.889602 -1.835363 16 1 0 0.240778 -0.721647 -2.043338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381797 0.000000 3 H 1.082791 2.149304 0.000000 4 H 1.083362 2.146815 1.818844 0.000000 5 H 2.147042 1.083327 3.083650 2.486377 0.000000 6 H 2.149000 1.082829 2.494127 3.083723 1.818623 7 C 2.893123 2.114686 3.557523 3.557570 2.377298 8 C 3.054734 2.717537 3.869618 3.330351 2.757296 9 H 3.668117 2.568846 4.356768 4.331000 2.535731 10 H 2.884827 2.332836 3.221885 3.753356 2.985593 11 H 3.897959 3.438307 4.815740 3.992008 3.144002 12 C 2.717137 3.055520 3.383934 2.754815 3.334305 13 C 2.114731 2.892662 2.368847 2.377549 3.559738 14 H 3.437659 3.899384 4.133455 3.141163 3.997375 15 H 2.569041 3.667990 2.567066 2.537946 4.333997 16 H 2.332139 2.881872 2.275241 2.985576 3.752294 6 7 8 9 10 6 H 0.000000 7 C 2.369659 0.000000 8 C 3.384760 1.379834 0.000000 9 H 2.569477 1.081912 2.147132 0.000000 10 H 2.275160 1.085581 2.158381 1.811360 0.000000 11 H 4.135349 2.145063 1.089667 2.483543 3.095432 12 C 3.869454 2.425705 1.411120 3.407540 2.755737 13 C 3.555029 2.820126 2.425449 3.893712 2.654101 14 H 4.816286 3.391234 2.153906 4.278310 3.830097 15 H 4.354022 3.893792 3.407534 4.961045 3.687588 16 H 3.216324 2.653417 2.755382 3.687011 2.079330 11 12 13 14 15 11 H 0.000000 12 C 2.153761 0.000000 13 C 3.390901 1.379796 0.000000 14 H 2.446031 1.089650 2.145031 0.000000 15 H 4.278292 2.147366 1.081911 2.483944 0.000000 16 H 3.829816 2.158528 1.085563 3.095679 1.811088 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 1.455826 -0.692075 -0.254900 2 6 0 1.457430 0.689720 -0.253171 3 1 0 1.982956 -1.250059 0.508791 4 1 0 1.290441 -1.242833 -1.173042 5 1 0 1.295775 1.243536 -1.170097 6 1 0 1.985193 1.244063 0.512786 7 6 0 -0.378606 1.410578 0.509216 8 6 0 -1.259866 0.706313 -0.285350 9 1 0 -0.264208 2.480873 0.400057 10 1 0 -0.064014 1.040577 1.480101 11 1 0 -1.845657 1.223845 -1.044549 12 6 0 -1.261118 -0.704806 -0.284742 13 6 0 -0.380516 -1.409547 0.510064 14 1 0 -1.847969 -1.222185 -1.043201 15 1 0 -0.267680 -2.480171 0.402529 16 1 0 -0.063745 -1.038753 1.479917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998683 3.8653963 2.4554595 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.751112713035 -1.307832180647 -0.481690832484 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.754143091272 1.303382720215 -0.478423306457 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 3.747244302934 -2.362269748142 0.961475470811 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.438580351836 -2.348614432853 -2.216728769206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.448659598798 2.349942435883 -2.211162092474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 3.751470652310 2.350938856114 0.969024171997 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 C7 Shell 7 SP 6 bf 13 - 16 -0.715461071683 2.665606527569 0.962278631281 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 C8 Shell 8 SP 6 bf 17 - 20 -2.380801025951 1.334738818883 -0.539232578580 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 -0.499280725668 4.688170411227 0.755997771526 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 -0.120969064740 1.966405444136 2.796985294128 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 H11 Shell 11 S 6 bf 23 - 23 -3.487786772683 2.312731469867 -1.973911710215 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 C12 Shell 12 SP 6 bf 24 - 27 -2.383166947757 -1.331889990570 -0.538084119097 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 C13 Shell 13 SP 6 bf 28 - 31 -0.719070207313 -2.663657082351 0.963881527769 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 H14 Shell 14 S 6 bf 32 - 32 -3.492155853082 -2.309595331416 -1.971364118017 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 H15 Shell 15 S 6 bf 33 - 33 -0.505841090286 -4.686843257250 0.760669472479 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 -0.120460709033 -1.962958726163 2.796638574381 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 144.0456948052 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise1_ts_but_ethy_gfprint.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) = 0.112860439827 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.88D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.10D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.57D-07 Max=1.97D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.54D-08 Max=4.05D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=8.11D-09 Max=1.07D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.19D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05765 -0.95267 -0.92617 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51236 Alpha occ. eigenvalues -- -0.50172 -0.46227 -0.46104 -0.44024 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03065 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23494 0.23826 0.23972 0.24444 Alpha virt. eigenvalues -- 0.24461 0.24929 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92617 -0.80596 -0.75186 1 1 C 1S 0.27702 0.50622 -0.11910 -0.12815 0.40900 2 1PX -0.04587 0.04496 0.03292 -0.05746 0.03652 3 1PY 0.06285 0.14394 0.08520 -0.08309 -0.27845 4 1PZ 0.01267 -0.00492 -0.01093 0.06218 -0.00353 5 2 C 1S 0.27694 0.50618 0.11962 -0.12799 -0.40899 6 1PX -0.04597 0.04470 -0.03271 -0.05736 -0.03737 7 1PY -0.06283 -0.14407 0.08513 0.08320 -0.27840 8 1PZ 0.01248 -0.00528 0.01093 0.06224 0.00284 9 3 H 1S 0.11321 0.21070 -0.07928 -0.01909 0.28973 10 4 H 1S 0.11894 0.19663 -0.08193 -0.05954 0.27189 11 5 H 1S 0.11883 0.19666 0.08221 -0.05937 -0.27201 12 6 H 1S 0.11317 0.21068 0.07939 -0.01905 -0.28968 13 7 C 1S 0.34931 -0.08947 0.47066 0.36853 0.04135 14 1PX -0.04157 0.11789 -0.05601 0.05851 -0.16478 15 1PY -0.09845 0.03973 0.01119 0.08488 -0.02293 16 1PZ -0.05775 0.03548 -0.05752 0.12102 -0.05076 17 8 C 1S 0.42072 -0.30412 0.28775 -0.26969 0.18312 18 1PX 0.08910 0.01586 0.08328 0.15006 -0.01583 19 1PY -0.06860 0.06934 0.20467 0.20382 0.12123 20 1PZ 0.05904 -0.01167 0.06465 0.17726 0.00863 21 9 H 1S 0.12142 -0.01637 0.22687 0.21642 -0.00731 22 10 H 1S 0.16155 -0.00784 0.17530 0.23625 -0.03398 23 11 H 1S 0.13869 -0.12367 0.13516 -0.18309 0.11908 24 12 C 1S 0.42080 -0.30389 -0.28793 -0.26964 -0.18331 25 1PX 0.08930 0.01579 -0.08297 0.14979 0.01618 26 1PY 0.06847 -0.06955 0.20461 -0.20395 0.12107 27 1PZ 0.05897 -0.01156 -0.06472 0.17743 -0.00878 28 13 C 1S 0.34949 -0.08905 -0.47051 0.36873 -0.04129 29 1PX -0.04142 0.11783 0.05609 0.05851 0.16482 30 1PY 0.09849 -0.03988 0.01114 -0.08492 -0.02319 31 1PZ -0.05785 0.03545 0.05754 0.12112 0.05060 32 14 H 1S 0.13871 -0.12356 -0.13525 -0.18305 -0.11918 33 15 H 1S 0.12148 -0.01616 -0.22676 0.21659 0.00740 34 16 H 1S 0.16167 -0.00758 -0.17516 0.23635 0.03398 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53047 -0.51236 1 1 C 1S -0.14387 -0.01026 -0.00295 -0.02075 0.02207 2 1PX -0.03155 -0.00550 0.20030 -0.11021 -0.11517 3 1PY 0.09381 0.09549 -0.04553 -0.19052 0.56152 4 1PZ 0.05027 0.13614 0.42610 -0.22224 -0.02942 5 2 C 1S 0.14377 -0.01045 -0.00317 -0.02079 0.02207 6 1PX 0.03219 -0.00582 0.19994 -0.10955 -0.11646 7 1PY 0.09353 -0.09595 0.04381 0.19136 -0.56115 8 1PZ -0.04916 0.13624 0.42632 -0.22187 -0.03041 9 3 H 1S -0.07752 0.02103 0.28221 -0.07449 -0.25546 10 4 H 1S -0.12506 -0.11889 -0.24212 0.19882 -0.16977 11 5 H 1S 0.12443 -0.11927 -0.24207 0.19878 -0.17031 12 6 H 1S 0.07784 0.02119 0.28208 -0.07461 -0.25501 13 7 C 1S -0.23992 -0.06000 -0.00902 -0.00429 0.02880 14 1PX -0.14982 0.01527 0.08312 0.24088 0.00981 15 1PY -0.11932 -0.34615 0.09860 0.04800 0.04890 16 1PZ -0.25277 0.15568 0.15915 0.30678 0.14781 17 8 C 1S 0.28070 -0.00155 0.02489 -0.01986 -0.01983 18 1PX -0.07041 0.13004 -0.20758 -0.18680 -0.14009 19 1PY 0.16636 -0.29736 -0.03804 -0.28595 0.05530 20 1PZ -0.11748 0.23177 -0.13207 -0.15998 -0.07079 21 9 H 1S -0.18759 -0.26308 0.05770 0.03517 0.03378 22 10 H 1S -0.24373 0.14825 0.10493 0.23679 0.10534 23 11 H 1S 0.25962 -0.24407 0.13802 0.04727 0.10208 24 12 C 1S -0.28053 -0.00129 0.02522 -0.01990 -0.01973 25 1PX 0.07060 0.13050 -0.20777 -0.18631 -0.14052 26 1PY 0.16693 0.29719 0.03806 0.28613 -0.05521 27 1PZ 0.11731 0.23128 -0.13249 -0.16020 -0.07101 28 13 C 1S 0.23971 -0.06035 -0.00953 -0.00423 0.02870 29 1PX 0.15001 0.01581 0.08325 0.24105 0.00999 30 1PY -0.11898 0.34643 -0.09868 -0.04814 -0.04908 31 1PZ 0.25313 0.15485 0.15858 0.30663 0.14794 32 14 H 1S -0.25968 -0.24378 0.13853 0.04719 0.10245 33 15 H 1S 0.18739 -0.26326 0.05766 0.03537 0.03401 34 16 H 1S 0.24394 0.14790 0.10439 0.23678 0.10529 11 12 13 14 15 O O O O O Eigenvalues -- -0.50172 -0.46227 -0.46104 -0.44024 -0.42924 1 1 C 1S 0.02230 -0.01013 0.00127 0.00364 0.00034 2 1PX 0.00004 -0.30511 -0.11525 0.16899 0.15760 3 1PY -0.00330 0.03422 -0.00212 0.10852 -0.00163 4 1PZ 0.04575 0.18503 -0.27245 -0.04789 0.37601 5 2 C 1S -0.02238 -0.00991 -0.00094 0.00353 -0.00035 6 1PX -0.00042 -0.30140 0.12300 0.16766 -0.15939 7 1PY -0.00373 -0.03388 -0.00158 -0.10889 -0.00033 8 1PZ -0.04510 0.19393 0.26743 -0.05052 -0.37538 9 3 H 1S 0.03485 -0.02853 -0.20501 -0.00787 0.28212 10 4 H 1S -0.02471 -0.08815 0.20129 -0.03232 -0.27954 11 5 H 1S 0.02418 -0.09510 -0.19845 -0.03039 0.27916 12 6 H 1S -0.03497 -0.02140 0.20595 -0.00985 -0.28257 13 7 C 1S -0.05077 0.00646 -0.05275 0.00564 -0.01044 14 1PX 0.08831 0.31439 0.10918 -0.07312 0.10695 15 1PY 0.48468 0.04537 -0.01259 0.32961 -0.05853 16 1PZ -0.11769 -0.22225 0.29811 -0.03591 0.23672 17 8 C 1S -0.06368 -0.02212 0.06576 0.04713 0.02004 18 1PX -0.14279 0.28123 -0.25516 -0.04363 -0.14636 19 1PY 0.00385 -0.18470 0.02890 -0.38705 -0.00390 20 1PZ -0.20174 -0.27870 -0.20287 0.19752 -0.13912 21 9 H 1S 0.34744 0.08388 -0.05547 0.26929 -0.06376 22 10 H 1S -0.18661 -0.08850 0.20203 -0.15724 0.18527 23 11 H 1S 0.12707 -0.05089 0.27363 -0.22135 0.16287 24 12 C 1S 0.06356 -0.02404 -0.06533 0.04678 -0.02054 25 1PX 0.14314 0.28790 0.24704 -0.04088 0.14815 26 1PY 0.00435 0.18468 0.02191 0.38729 -0.00685 27 1PZ 0.20102 -0.27390 0.21010 0.19911 0.13596 28 13 C 1S 0.05084 0.00765 0.05253 0.00585 0.01053 29 1PX -0.08669 0.31128 -0.11856 -0.07518 -0.10524 30 1PY 0.48473 -0.04721 -0.01067 -0.33024 -0.05554 31 1PZ 0.11710 -0.23048 -0.29124 -0.03854 -0.23694 32 14 H 1S -0.12709 -0.05794 -0.27128 -0.22364 -0.16100 33 15 H 1S -0.34714 0.08580 0.05225 0.27010 0.06141 34 16 H 1S 0.18668 -0.09401 -0.19893 -0.15975 -0.18391 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03065 0.09826 1 1 C 1S -0.02634 -0.07477 -0.04540 0.06998 0.05841 2 1PX -0.21317 0.47935 0.21478 -0.48690 -0.34841 3 1PY 0.02389 0.09939 0.04207 -0.06982 -0.05601 4 1PZ 0.10716 -0.18726 -0.09128 0.19713 0.14671 5 2 C 1S 0.02474 -0.07544 -0.04536 -0.07026 -0.05856 6 1PX 0.22281 0.47521 0.21358 0.48741 0.34861 7 1PY 0.02149 -0.10059 -0.04222 -0.07074 -0.05666 8 1PZ -0.11070 -0.18422 -0.09040 -0.19676 -0.14615 9 3 H 1S -0.05243 -0.00983 -0.04861 -0.04321 0.00068 10 4 H 1S -0.07576 -0.02254 -0.04261 -0.03114 -0.00179 11 5 H 1S 0.07557 -0.02442 -0.04288 0.03143 0.00210 12 6 H 1S 0.05195 -0.01036 -0.04846 0.04288 -0.00089 13 7 C 1S -0.05716 0.04505 0.08137 0.01830 0.04939 14 1PX -0.46755 0.03976 0.47977 -0.02958 0.34796 15 1PY 0.16017 -0.03982 -0.14518 -0.00658 -0.09861 16 1PZ 0.26463 0.03990 -0.28341 0.02119 -0.17980 17 8 C 1S -0.00053 -0.00640 0.00427 -0.01679 0.05362 18 1PX -0.20307 0.34384 -0.22923 0.34331 -0.30370 19 1PY 0.03527 -0.02263 0.04760 -0.00967 0.00328 20 1PZ 0.25118 -0.29919 0.20933 -0.29231 0.29854 21 9 H 1S 0.04126 -0.00909 -0.00712 0.00187 0.02124 22 10 H 1S -0.00561 0.09713 -0.01217 0.07279 -0.01739 23 11 H 1S -0.05373 0.00712 0.03359 0.01106 -0.00100 24 12 C 1S 0.00039 -0.00640 0.00423 0.01679 -0.05369 25 1PX 0.20988 0.33950 -0.22842 -0.34379 0.30353 26 1PY 0.03524 0.02107 -0.04703 -0.00895 0.00252 27 1PZ -0.25712 -0.29433 0.20883 0.29297 -0.29868 28 13 C 1S 0.05798 0.04387 0.08132 -0.01815 -0.04920 29 1PX 0.46825 0.03064 0.47968 0.03080 -0.34787 30 1PY 0.15976 0.03666 0.14402 -0.00632 -0.09768 31 1PZ -0.26456 0.04522 -0.28418 -0.02190 0.18026 32 14 H 1S 0.05369 0.00620 0.03348 -0.01093 0.00104 33 15 H 1S -0.04138 -0.00830 -0.00713 -0.00188 -0.02124 34 16 H 1S 0.00756 0.09704 -0.01185 -0.07274 0.01724 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21009 0.21629 1 1 C 1S 0.01091 0.00314 0.20642 -0.01325 0.01634 2 1PX -0.00021 -0.01147 -0.05720 -0.17625 -0.00058 3 1PY 0.02357 -0.00161 0.62528 0.05822 -0.01582 4 1PZ 0.00047 -0.00455 0.04993 -0.39676 -0.04754 5 2 C 1S -0.01086 0.00309 -0.20362 -0.03653 0.01619 6 1PX 0.00027 -0.01135 0.07872 -0.16735 -0.00017 7 1PY 0.02360 0.00213 0.62757 0.01565 0.01668 8 1PZ -0.00050 -0.00453 -0.00202 -0.40051 -0.04739 9 3 H 1S 0.00910 0.00547 0.14122 0.42135 0.02787 10 4 H 1S 0.00321 -0.00742 0.18746 -0.35532 -0.06310 11 5 H 1S -0.00335 -0.00756 -0.14507 -0.37496 -0.06324 12 6 H 1S -0.00906 0.00523 -0.18885 0.40217 0.02752 13 7 C 1S -0.03946 -0.14396 0.03018 -0.01678 0.14624 14 1PX 0.13022 0.22034 -0.00158 0.00903 -0.11045 15 1PY 0.22569 0.08931 -0.00013 0.03984 -0.40393 16 1PZ 0.02704 0.31206 0.00644 -0.01817 0.07920 17 8 C 1S -0.14348 0.07237 0.00506 0.02420 -0.24294 18 1PX 0.05766 0.29675 0.00643 0.00136 -0.07316 19 1PY 0.56922 0.06216 -0.03785 0.01485 -0.15093 20 1PZ 0.04710 0.29512 -0.00665 0.00412 -0.07023 21 9 H 1S -0.24685 0.04544 -0.02513 -0.02965 0.29758 22 10 H 1S 0.07505 -0.20597 -0.02152 0.03746 -0.28570 23 11 H 1S -0.11074 0.31053 0.01536 -0.01981 0.16621 24 12 C 1S 0.14343 0.07206 -0.00752 0.02363 -0.24102 25 1PX -0.05689 0.29675 -0.00679 0.00090 -0.07161 26 1PY 0.56928 -0.06240 -0.03606 -0.01939 0.15047 27 1PZ -0.04778 0.29502 0.00598 0.00495 -0.06929 28 13 C 1S 0.03970 -0.14402 -0.02803 -0.02037 0.14506 29 1PX -0.12987 0.22039 0.00049 0.00919 -0.10819 30 1PY 0.22606 -0.08894 0.00401 -0.03952 0.40399 31 1PZ -0.02721 0.31184 -0.00460 -0.01828 0.08068 32 14 H 1S 0.11061 0.31071 -0.01353 -0.02148 0.16588 33 15 H 1S 0.24686 0.04571 0.02790 -0.02636 0.29838 34 16 H 1S -0.07529 -0.20595 0.01745 0.03939 -0.28695 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23494 0.23826 1 1 C 1S -0.00725 0.08911 0.09920 0.47103 -0.02660 2 1PX -0.01913 0.03856 0.02244 0.13196 0.00500 3 1PY -0.00751 0.02357 -0.06798 0.03033 -0.04042 4 1PZ 0.00311 0.01460 -0.01945 0.06217 0.02912 5 2 C 1S 0.00701 -0.08902 0.09921 -0.47033 0.02690 6 1PX 0.01926 -0.03849 0.02255 -0.13210 -0.00495 7 1PY -0.00774 0.02376 0.06784 0.03137 -0.04009 8 1PZ -0.00239 -0.01448 -0.01968 -0.06263 -0.02909 9 3 H 1S 0.00290 -0.07188 -0.07845 -0.40798 -0.02347 10 4 H 1S 0.00486 -0.03606 -0.10336 -0.25350 0.01876 11 5 H 1S -0.00396 0.03607 -0.10366 0.25251 -0.01887 12 6 H 1S -0.00333 0.07172 -0.07800 0.40766 0.02301 13 7 C 1S 0.21277 -0.16678 0.39969 -0.00840 0.18627 14 1PX -0.23159 -0.01931 0.04574 0.01069 0.05152 15 1PY -0.03761 0.11580 0.14291 -0.01543 0.36926 16 1PZ -0.34157 -0.15161 0.14454 -0.01116 -0.00719 17 8 C 1S -0.35166 0.33998 -0.00601 -0.07391 0.15230 18 1PX -0.24833 -0.13187 -0.05858 0.04267 0.07822 19 1PY -0.03049 -0.05527 -0.03312 -0.00479 -0.28368 20 1PZ -0.17351 -0.15571 -0.08082 0.07047 0.10135 21 9 H 1S -0.14918 -0.00151 -0.38469 0.00026 -0.43358 22 10 H 1S 0.20220 0.31444 -0.32082 -0.00304 -0.02518 23 11 H 1S 0.04801 -0.39971 -0.05228 0.11448 0.10905 24 12 C 1S 0.35316 -0.34019 -0.00600 0.07374 -0.15046 25 1PX 0.24889 0.13181 -0.05807 -0.04247 -0.07929 26 1PY -0.03175 -0.05520 0.03284 -0.00464 -0.28517 27 1PZ 0.17403 0.15584 -0.08028 -0.07028 -0.10198 28 13 C 1S -0.21419 0.16640 0.39942 0.00818 -0.18686 29 1PX 0.23257 0.01958 0.04617 -0.01086 -0.05030 30 1PY -0.03955 0.11604 -0.14276 -0.01549 0.37029 31 1PZ 0.34090 0.15092 0.14521 0.01107 0.00798 32 14 H 1S -0.04893 0.39997 -0.05184 -0.11408 -0.11168 33 15 H 1S 0.14808 0.00178 -0.38448 -0.00016 0.43489 34 16 H 1S -0.20034 -0.31381 -0.32121 0.00329 0.02428 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24444 0.24461 0.24929 1 1 C 1S -0.04544 0.10686 -0.35895 0.06481 2 1PX -0.00360 -0.16438 -0.05121 -0.01041 3 1PY 0.03317 0.00672 0.27290 -0.01631 4 1PZ 0.00797 -0.45107 0.04893 0.00104 5 2 C 1S -0.04478 -0.10849 -0.35944 -0.06455 6 1PX -0.00397 0.16347 -0.05333 0.01034 7 1PY -0.03331 0.00383 -0.27297 -0.01611 8 1PZ 0.00697 0.45128 0.04608 -0.00123 9 3 H 1S 0.04074 0.27182 0.33035 -0.05599 10 4 H 1S 0.04620 -0.42566 0.37487 -0.05681 11 5 H 1S 0.04514 0.42709 0.37360 0.05644 12 6 H 1S 0.04101 -0.27016 0.33244 0.05581 13 7 C 1S 0.09307 -0.00068 0.10178 0.31165 14 1PX -0.12627 0.00471 0.04620 0.02317 15 1PY 0.14446 0.02455 -0.01136 -0.08956 16 1PZ -0.22874 -0.01047 0.05709 0.17357 17 8 C 1S -0.29793 0.01245 0.01771 0.06249 18 1PX 0.06822 0.01022 -0.03860 -0.19785 19 1PY -0.24428 -0.02384 0.01510 0.05207 20 1PZ 0.12877 0.01398 -0.02882 -0.26117 21 9 H 1S -0.20064 -0.02489 -0.06164 -0.10419 22 10 H 1S 0.17178 0.01571 -0.12852 -0.38432 23 11 H 1S 0.39702 0.01108 -0.05158 -0.28344 24 12 C 1S -0.29846 -0.01280 0.01761 -0.06279 25 1PX 0.06805 -0.01038 -0.03848 0.19811 26 1PY 0.24267 -0.02352 -0.01496 0.05223 27 1PZ 0.12765 -0.01397 -0.02852 0.26114 28 13 C 1S 0.09196 0.00164 0.10159 -0.31181 29 1PX -0.12695 -0.00457 0.04628 -0.02384 30 1PY -0.14224 0.02413 0.01125 -0.08977 31 1PZ -0.22823 0.01033 0.05682 -0.17371 32 14 H 1S 0.39591 -0.01077 -0.05127 0.28380 33 15 H 1S -0.19792 0.02379 -0.06163 0.10430 34 16 H 1S 0.17180 -0.01615 -0.12822 0.38469 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11903 2 1PX 0.01113 1.02277 3 1PY -0.05838 -0.00968 1.02276 4 1PZ -0.00617 0.03907 0.00801 1.11570 5 2 C 1S 0.30558 -0.07343 0.49437 0.03100 1.11900 6 1PX -0.07449 0.66163 0.05042 -0.22491 0.01112 7 1PY -0.49427 -0.05317 -0.64642 0.01930 0.05835 8 1PZ 0.02954 -0.22434 -0.02087 0.19345 -0.00598 9 3 H 1S 0.55481 0.38353 -0.39994 0.59438 -0.00975 10 4 H 1S 0.55440 -0.14539 -0.39538 -0.69560 -0.00743 11 5 H 1S -0.00748 0.01692 -0.01206 0.00258 0.55448 12 6 H 1S -0.00969 0.01897 -0.01500 -0.01899 0.55465 13 7 C 1S -0.00425 0.03245 0.00089 -0.01397 0.01378 14 1PX 0.00869 0.00864 -0.02251 -0.00299 0.10911 15 1PY 0.00407 -0.00737 0.01021 0.00282 -0.04841 16 1PZ -0.01252 0.01822 0.01454 -0.00983 -0.06671 17 8 C 1S -0.00625 0.01326 0.00010 -0.00547 -0.00180 18 1PX -0.03930 0.21616 0.02914 -0.08638 -0.02102 19 1PY 0.00583 -0.02347 -0.00581 0.01121 0.00432 20 1PZ 0.02946 -0.17262 -0.02451 0.06751 0.02366 21 9 H 1S 0.00903 0.00546 0.01366 -0.00213 -0.00499 22 10 H 1S -0.00851 0.05389 0.00731 -0.01931 0.00530 23 11 H 1S 0.00346 -0.00328 -0.00007 0.00161 0.00423 24 12 C 1S -0.00181 0.00222 0.00067 0.00573 -0.00624 25 1PX -0.02100 -0.00768 0.02387 -0.00273 -0.03936 26 1PY -0.00426 0.00048 0.00596 -0.00784 -0.00575 27 1PZ 0.02369 0.01322 -0.02099 0.00326 0.02954 28 13 C 1S 0.01371 -0.13453 -0.01931 0.04811 -0.00429 29 1PX 0.10893 -0.39978 -0.08541 0.17407 0.00868 30 1PY 0.04808 -0.14852 -0.01708 0.05787 -0.00410 31 1PZ -0.06678 0.22246 0.04981 -0.09461 -0.01260 32 14 H 1S 0.00419 -0.02525 -0.00139 0.00861 0.00345 33 15 H 1S -0.00498 0.00257 -0.00105 -0.00028 0.00903 34 16 H 1S 0.00534 -0.02229 0.00139 0.01242 -0.00852 6 7 8 9 10 6 1PX 1.02287 7 1PY 0.00962 1.02272 8 1PZ 0.03896 -0.00829 1.11576 9 3 H 1S 0.01905 0.01503 -0.01893 0.86252 10 4 H 1S 0.01677 0.01201 0.00271 -0.01060 0.85614 11 5 H 1S -0.14309 0.39763 -0.69469 0.07688 -0.02617 12 6 H 1S 0.38405 0.39728 0.59603 -0.02605 0.07696 13 7 C 1S -0.13466 0.01957 0.04797 0.00901 0.00878 14 1PX -0.39993 0.08616 0.17346 0.03451 0.03327 15 1PY 0.14957 -0.01755 -0.05799 -0.01426 -0.01339 16 1PZ 0.22182 -0.05005 -0.09397 -0.02084 -0.01834 17 8 C 1S 0.00222 -0.00068 0.00569 0.00204 0.00161 18 1PX -0.00760 -0.02387 -0.00270 0.00863 0.00248 19 1PY -0.00048 0.00601 0.00783 -0.00213 0.00098 20 1PZ 0.01321 0.02093 0.00322 -0.00718 -0.00104 21 9 H 1S 0.00259 0.00106 -0.00024 -0.00198 -0.00232 22 10 H 1S -0.02223 -0.00132 0.01233 0.00582 0.00252 23 11 H 1S -0.02536 0.00146 0.00859 0.00248 0.00308 24 12 C 1S 0.01329 -0.00014 -0.00546 0.00801 0.00073 25 1PX 0.21610 -0.02946 -0.08609 -0.03167 -0.02811 26 1PY 0.02295 -0.00575 -0.01097 -0.00791 -0.00424 27 1PZ -0.17267 0.02476 0.06734 0.03361 0.02069 28 13 C 1S 0.03245 -0.00094 -0.01399 -0.00044 0.00668 29 1PX 0.00866 0.02247 -0.00308 0.02494 0.01386 30 1PY 0.00739 0.01013 -0.00282 0.00034 0.00272 31 1PZ 0.01819 -0.01457 -0.00977 -0.01258 -0.01078 32 14 H 1S -0.00328 0.00007 0.00159 0.00014 0.00671 33 15 H 1S 0.00542 -0.01367 -0.00216 0.00683 0.00617 34 16 H 1S 0.05382 -0.00738 -0.01917 0.00608 0.00107 11 12 13 14 15 11 5 H 1S 0.85614 12 6 H 1S -0.01056 0.86259 13 7 C 1S 0.00666 -0.00046 1.12399 14 1PX 0.01392 0.02482 0.03126 0.98515 15 1PY -0.00272 -0.00041 0.03048 -0.00283 1.08808 16 1PZ -0.01081 -0.01247 0.03541 0.02430 -0.04793 17 8 C 1S 0.00071 0.00803 0.29849 -0.33422 -0.25592 18 1PX -0.02836 -0.03150 0.36437 0.19580 -0.34456 19 1PY 0.00434 0.00799 0.23857 -0.30706 -0.06608 20 1PZ 0.02092 0.03346 0.25154 -0.62762 -0.12711 21 9 H 1S 0.00619 0.00679 0.55289 0.07342 0.80663 22 10 H 1S 0.00102 0.00611 0.55215 0.24618 -0.30647 23 11 H 1S 0.00667 0.00014 -0.01270 0.01419 0.00702 24 12 C 1S 0.00161 0.00202 -0.00277 0.00244 0.01311 25 1PX 0.00248 0.00866 0.00708 0.00222 -0.01873 26 1PY -0.00099 0.00211 -0.00749 0.02567 0.01553 27 1PZ -0.00105 -0.00720 -0.01580 0.02075 0.00111 28 13 C 1S 0.00887 0.00893 -0.03379 -0.04139 0.02952 29 1PX 0.03354 0.03427 -0.04143 -0.22925 0.07246 30 1PY 0.01343 0.01407 -0.02943 -0.07193 0.02693 31 1PZ -0.01851 -0.02077 0.01854 0.12819 -0.04479 32 14 H 1S 0.00308 0.00246 0.03982 -0.05909 -0.02665 33 15 H 1S -0.00234 -0.00196 0.01344 0.01322 -0.00998 34 16 H 1S 0.00255 0.00588 0.00453 0.00085 -0.01643 16 17 18 19 20 16 1PZ 1.07121 17 8 C 1S -0.27032 1.10058 18 1PX -0.51656 -0.05275 1.00951 19 1PY -0.18033 0.02903 -0.02695 0.99312 20 1PZ 0.07681 -0.03460 0.00522 -0.02300 1.05074 21 9 H 1S -0.10586 -0.01343 -0.01606 -0.00249 -0.00264 22 10 H 1S 0.70795 0.00168 -0.02996 -0.00604 0.00075 23 11 H 1S 0.02012 0.56720 -0.42522 0.38023 -0.56423 24 12 C 1S -0.00892 0.28490 -0.01703 -0.48753 0.03109 25 1PX 0.01480 -0.01617 0.36969 0.01261 -0.24242 26 1PY 0.00068 0.48760 -0.01457 -0.64805 0.01711 27 1PZ -0.01490 0.03062 -0.24257 -0.01580 0.31167 28 13 C 1S 0.01846 -0.00277 0.00710 0.00747 -0.01581 29 1PX 0.12776 0.00239 0.00222 -0.02563 0.02081 30 1PY 0.04431 -0.01311 0.01881 0.01550 -0.00117 31 1PZ -0.11522 -0.00890 0.01474 -0.00070 -0.01491 32 14 H 1S -0.02006 -0.01955 0.00768 0.01996 -0.01000 33 15 H 1S -0.00218 0.04892 -0.00312 -0.06704 0.00972 34 16 H 1S 0.00245 -0.01655 0.03882 0.01705 -0.03441 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00636 0.85080 23 11 H 1S -0.01990 0.07756 0.86250 24 12 C 1S 0.04891 -0.01653 -0.01953 1.10058 25 1PX -0.00302 0.03882 0.00765 -0.05286 1.00957 26 1PY 0.06705 -0.01713 -0.01996 -0.02897 0.02693 27 1PZ 0.00967 -0.03444 -0.01001 -0.03457 0.00527 28 13 C 1S 0.01344 0.00452 0.03981 0.29853 0.36406 29 1PX 0.01323 0.00088 -0.05915 -0.33398 0.19613 30 1PY 0.00996 0.01641 0.02669 0.25607 0.34345 31 1PZ -0.00218 0.00240 -0.01996 -0.27033 -0.51689 32 14 H 1S -0.01274 0.00759 -0.01509 0.56725 -0.42606 33 15 H 1S 0.00219 0.00060 -0.01275 -0.01344 -0.01606 34 16 H 1S 0.00060 0.04893 0.00761 0.00167 -0.02990 26 27 28 29 30 26 1PY 0.99306 27 1PZ 0.02305 1.05062 28 13 C 1S -0.23897 0.25175 1.12398 29 1PX 0.30612 -0.62778 0.03115 0.98524 30 1PY -0.06676 0.12815 -0.03048 0.00305 1.08821 31 1PZ 0.18108 0.07735 0.03542 0.02443 0.04792 32 14 H 1S -0.38008 -0.56365 -0.01269 0.01423 -0.00701 33 15 H 1S 0.00256 -0.00266 0.55289 0.07212 -0.80689 34 16 H 1S 0.00609 0.00067 0.55211 0.24757 0.30709 31 32 33 34 31 1PZ 1.07112 32 14 H 1S 0.02010 0.86249 33 15 H 1S -0.10477 -0.01990 0.86534 34 16 H 1S 0.70723 0.07759 -0.00631 0.85078 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11903 2 1PX 0.00000 1.02277 3 1PY 0.00000 0.00000 1.02276 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11900 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 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5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PZ 1.07121 17 8 C 1S 0.00000 1.10058 18 1PX 0.00000 0.00000 1.00951 19 1PY 0.00000 0.00000 0.00000 0.99312 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05074 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 0.86534 22 10 H 1S 0.00000 0.85080 23 11 H 1S 0.00000 0.00000 0.86250 24 12 C 1S 0.00000 0.00000 0.00000 1.10058 25 1PX 0.00000 0.00000 0.00000 0.00000 1.00957 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 0.99306 27 1PZ 0.00000 1.05062 28 13 C 1S 0.00000 0.00000 1.12398 29 1PX 0.00000 0.00000 0.00000 0.98524 30 1PY 0.00000 0.00000 0.00000 0.00000 1.08821 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PZ 1.07112 32 14 H 1S 0.00000 0.86249 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85078 Gross orbital populations: 1 1 1 C 1S 1.11903 2 1PX 1.02277 3 1PY 1.02276 4 1PZ 1.11570 5 2 C 1S 1.11900 6 1PX 1.02287 7 1PY 1.02272 8 1PZ 1.11576 9 3 H 1S 0.86252 10 4 H 1S 0.85614 11 5 H 1S 0.85614 12 6 H 1S 0.86259 13 7 C 1S 1.12399 14 1PX 0.98515 15 1PY 1.08808 16 1PZ 1.07121 17 8 C 1S 1.10058 18 1PX 1.00951 19 1PY 0.99312 20 1PZ 1.05074 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 H 1S 0.86250 24 12 C 1S 1.10058 25 1PX 1.00957 26 1PY 0.99306 27 1PZ 1.05062 28 13 C 1S 1.12398 29 1PX 0.98524 30 1PY 1.08821 31 1PZ 1.07112 32 14 H 1S 0.86249 33 15 H 1S 0.86534 34 16 H 1S 0.85078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280349 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862518 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856145 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862589 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268433 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153942 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865340 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850804 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153833 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 C 4.268546 0.000000 0.000000 0.000000 14 H 0.000000 0.862488 0.000000 0.000000 15 H 0.000000 0.000000 0.865336 0.000000 16 H 0.000000 0.000000 0.000000 0.850784 Mulliken charges: 1 1 C -0.280260 2 C -0.280349 3 H 0.137482 4 H 0.143855 5 H 0.143862 6 H 0.137411 7 C -0.268433 8 C -0.153942 9 H 0.134660 10 H 0.149196 11 H 0.137504 12 C -0.153833 13 C -0.268546 14 H 0.137512 15 H 0.134664 16 H 0.149216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001078 2 C 0.000924 7 C 0.015423 8 C -0.016437 12 C -0.016321 13 C 0.015334 APT charges: 1 1 C -0.303705 2 C -0.303800 3 H 0.150764 4 H 0.135648 5 H 0.135780 6 H 0.150611 7 C -0.219682 8 C -0.194469 9 H 0.154921 10 H 0.122201 11 H 0.154286 12 C -0.194195 13 C -0.219867 14 H 0.154320 15 H 0.154928 16 H 0.122184 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017293 2 C -0.017409 7 C 0.057440 8 C -0.040183 12 C -0.039875 13 C 0.057245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0005 Z= 0.1481 Tot= 0.5521 N-N= 1.440456948052D+02 E-N=-2.461416699631D+02 KE=-2.102694417000D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057652 -1.075200 2 O -0.952668 -0.971430 3 O -0.926169 -0.941221 4 O -0.805956 -0.818327 5 O -0.751861 -0.777582 6 O -0.656483 -0.680201 7 O -0.619263 -0.613095 8 O -0.588249 -0.586477 9 O -0.530467 -0.499583 10 O -0.512355 -0.489820 11 O -0.501719 -0.505117 12 O -0.462274 -0.453813 13 O -0.461044 -0.480587 14 O -0.440244 -0.447728 15 O -0.429240 -0.457688 16 O -0.327549 -0.360863 17 O -0.325332 -0.354739 18 V 0.017324 -0.260069 19 V 0.030649 -0.254572 20 V 0.098264 -0.218324 21 V 0.184948 -0.168024 22 V 0.193647 -0.188128 23 V 0.209688 -0.151977 24 V 0.210088 -0.236785 25 V 0.216293 -0.211609 26 V 0.218218 -0.178938 27 V 0.224922 -0.243678 28 V 0.229011 -0.244538 29 V 0.234941 -0.245873 30 V 0.238259 -0.189010 31 V 0.239724 -0.207102 32 V 0.244443 -0.201754 33 V 0.244611 -0.228603 34 V 0.249285 -0.209648 Total kinetic energy from orbitals=-2.102694417000D+01 Exact polarizability: 62.781 0.006 67.151 6.712 -0.008 33.552 Approx polarizability: 52.501 0.010 60.147 7.641 -0.003 24.966 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 --- -948.9763 -0.5677 -0.1198 -0.0065 3.6116 5.1894 Low frequencies --- 6.0888 145.2596 200.4737 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5116719 4.9015008 3.6313021 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 -- -948.9763 145.2594 200.4736 Red. masses -- 6.8304 2.0463 4.7220 Frc consts -- 3.6241 0.0254 0.1118 IR Inten -- 15.7177 0.5802 2.1953 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 -0.12 0.07 0.04 0.16 0.02 0.21 -0.09 2 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 3 1 -0.19 -0.05 0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 1 -0.19 -0.05 0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 5 1 -0.19 0.05 0.08 -0.20 -0.21 -0.30 0.17 0.30 0.09 6 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 7 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.11 8 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 9 1 -0.10 0.06 0.07 0.06 -0.04 0.14 0.26 -0.14 -0.11 10 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 11 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 12 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 13 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 14 1 0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 15 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 16 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.3606 355.1796 406.9792 Red. masses -- 2.6571 2.7470 2.0305 Frc consts -- 0.1161 0.2042 0.1982 IR Inten -- 0.4097 0.6368 1.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 2 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 3 1 0.03 0.01 0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 4 1 0.20 0.00 0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 5 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 6 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 7 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 8 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 9 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 10 1 0.13 0.22 -0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 11 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 12 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 13 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 14 1 -0.33 0.04 0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 15 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 16 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 7 8 9 A A A Frequencies -- 467.4733 592.5021 662.0323 Red. masses -- 3.6295 2.3567 1.0869 Frc consts -- 0.4673 0.4874 0.2807 IR Inten -- 3.5485 3.2306 5.9911 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 2 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 3 1 0.29 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 4 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 5 1 -0.28 -0.05 0.11 -0.04 -0.01 0.00 0.48 0.07 -0.08 6 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 7 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 8 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 9 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 10 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 11 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 12 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 13 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 14 1 0.25 0.07 -0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 15 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 16 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 11 12 A A A Frequencies -- 713.0327 796.8311 863.1629 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3481 0.4577 0.4527 IR Inten -- 23.7883 0.0021 9.0556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 2 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 3 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 4 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 5 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 6 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 7 6 0.00 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 8 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 9 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 -0.01 10 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 11 1 -0.28 0.03 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 12 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 13 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 14 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 15 1 -0.32 -0.10 0.31 0.41 0.11 -0.33 0.00 0.00 0.00 16 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 897.9444 924.2299 927.0185 Red. masses -- 1.2698 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8583 26.8114 0.8804 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 2 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 3 1 0.21 0.03 -0.10 -0.08 0.02 0.05 -0.44 -0.02 0.25 4 1 0.23 -0.01 -0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 5 1 0.24 0.01 -0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 6 1 0.21 -0.03 -0.10 -0.06 -0.02 0.04 0.45 -0.02 -0.25 7 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 8 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 9 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 -0.02 0.00 -0.02 10 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 0.05 0.02 -0.02 11 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.01 -0.02 -0.03 12 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 13 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 14 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 15 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 0.00 0.00 0.02 16 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 16 17 18 A A A Frequencies -- 954.6547 973.5444 1035.6211 Red. masses -- 1.3243 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4518 2.0794 0.7697 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 2 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 3 1 0.20 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 4 1 0.21 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 5 1 0.20 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 6 1 0.21 -0.02 -0.11 0.00 0.02 -0.01 -0.28 0.05 0.16 7 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 8 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 9 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 10 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 11 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 12 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 13 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 14 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 15 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.07 0.27 16 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8608 1092.3010 1092.7035 Red. masses -- 1.4823 1.2151 1.3293 Frc consts -- 0.9589 0.8542 0.9351 IR Inten -- 10.1421 109.6333 3.7956 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.01 0.02 0.09 0.01 -0.02 2 6 -0.03 0.00 0.01 -0.06 0.01 0.02 -0.08 0.01 0.02 3 1 -0.13 -0.02 0.08 0.27 0.06 -0.14 -0.30 -0.10 0.15 4 1 -0.20 -0.04 0.05 0.32 0.08 -0.10 -0.39 -0.02 0.08 5 1 0.20 -0.04 -0.05 0.40 -0.09 -0.11 0.29 0.00 -0.05 6 1 0.13 -0.02 -0.08 0.33 -0.08 -0.17 0.22 -0.08 -0.11 7 6 -0.01 -0.10 0.04 -0.06 0.02 0.05 -0.05 0.03 0.03 8 6 -0.01 0.06 -0.07 0.00 0.01 -0.03 0.01 -0.02 0.00 9 1 -0.39 -0.05 -0.28 0.29 -0.04 -0.16 0.28 -0.03 -0.07 10 1 0.15 0.31 0.10 0.37 -0.07 -0.13 0.28 -0.13 -0.13 11 1 -0.04 0.21 0.06 0.00 0.05 0.00 0.00 -0.08 -0.04 12 6 0.01 0.06 0.07 0.00 -0.02 -0.02 -0.01 -0.01 0.01 13 6 0.01 -0.10 -0.04 -0.05 -0.01 0.04 0.07 0.04 -0.04 14 1 0.04 0.20 -0.06 0.00 -0.07 0.01 0.00 -0.07 0.04 15 1 0.39 -0.05 0.28 0.21 0.03 -0.14 -0.35 -0.03 0.11 16 1 -0.15 0.31 -0.10 0.29 0.03 -0.09 -0.37 -0.14 0.16 22 23 24 A A A Frequencies -- 1132.4160 1176.4159 1247.8142 Red. masses -- 1.4926 1.2988 1.1552 Frc consts -- 1.1278 1.0590 1.0598 IR Inten -- 0.3236 3.2326 0.8786 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 3 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 0.04 0.00 -0.03 4 1 0.03 0.44 -0.17 -0.04 0.00 0.01 0.01 -0.01 0.00 5 1 -0.03 0.44 0.17 -0.04 0.00 0.01 -0.01 -0.01 -0.01 6 1 0.14 -0.46 0.12 -0.05 0.01 0.03 -0.04 0.00 0.03 7 6 0.01 0.00 0.00 0.03 0.04 0.02 0.05 0.00 0.05 8 6 0.00 0.00 0.00 -0.06 0.07 -0.04 -0.01 0.03 -0.02 9 1 -0.03 0.00 0.02 0.04 0.06 0.14 0.03 0.01 0.08 10 1 -0.07 0.04 0.04 0.04 0.17 0.05 0.12 0.20 0.10 11 1 -0.01 0.01 0.01 0.20 0.60 0.13 -0.26 -0.55 -0.21 12 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 0.01 0.03 0.02 13 6 -0.01 0.00 0.00 0.03 -0.04 0.02 -0.05 0.00 -0.05 14 1 0.01 0.01 -0.01 0.20 -0.60 0.13 0.26 -0.55 0.21 15 1 0.03 0.00 -0.02 0.04 -0.06 0.14 -0.03 0.01 -0.08 16 1 0.07 0.04 -0.04 0.04 -0.17 0.05 -0.12 0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0656 1306.1143 1324.1695 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0482 1.1491 IR Inten -- 4.1939 0.3253 23.8988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 2 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 3 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 4 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 5 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 6 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 7 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 9 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 10 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 11 1 0.18 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 12 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 13 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 14 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 15 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 16 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2432 1388.6637 1443.8345 Red. masses -- 1.1035 2.1702 3.8980 Frc consts -- 1.1470 2.4657 4.7877 IR Inten -- 9.6614 15.5449 1.3793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.25 0.03 2 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.25 0.03 3 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 4 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 5 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 6 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 7 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 8 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 0.05 0.22 0.04 9 1 0.26 0.00 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 10 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 11 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 12 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 0.05 -0.22 0.04 13 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 14 1 -0.05 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 15 1 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 16 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.10 31 32 33 A A A Frequencies -- 1605.6944 1609.5404 2704.6135 Red. masses -- 8.9496 7.0466 1.0872 Frc consts -- 13.5950 10.7555 4.6856 IR Inten -- 1.5997 0.1675 0.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.05 2 6 0.01 -0.39 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.05 3 1 -0.11 0.00 -0.18 0.06 0.03 -0.02 0.24 -0.27 0.33 4 1 0.08 0.00 0.19 0.00 0.02 -0.02 0.06 0.26 0.39 5 1 0.08 0.00 0.19 0.00 0.02 0.02 -0.06 0.26 -0.39 6 1 -0.11 0.01 -0.18 -0.05 0.03 0.02 -0.24 -0.27 -0.33 7 6 0.12 0.15 0.13 0.20 0.18 0.20 0.00 0.01 -0.01 8 6 -0.14 -0.35 -0.12 -0.25 -0.21 -0.23 0.00 0.00 0.00 9 1 0.05 0.09 0.04 -0.02 0.16 -0.09 -0.01 -0.08 0.00 10 1 0.11 -0.14 0.01 0.09 -0.16 0.09 0.05 -0.05 0.14 11 1 0.01 -0.03 -0.07 0.08 0.37 0.00 -0.02 0.02 -0.03 12 6 -0.14 0.35 -0.12 0.25 -0.21 0.23 0.00 0.00 0.00 13 6 0.12 -0.15 0.13 -0.20 0.18 -0.20 0.00 0.01 0.01 14 1 0.01 0.03 -0.07 -0.08 0.37 0.00 0.02 0.02 0.03 15 1 0.05 -0.09 0.05 0.02 0.16 0.09 0.01 -0.08 0.00 16 1 0.11 0.14 0.01 -0.09 -0.16 -0.09 -0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.6421 2711.7159 2735.7305 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7088 4.7168 4.8806 IR Inten -- 26.4628 10.0239 87.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 3 1 0.03 -0.03 0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 4 1 0.00 0.02 0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 5 1 0.00 -0.02 0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 6 1 0.03 0.03 0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 7 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 8 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 9 1 0.05 0.35 -0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 10 1 -0.18 0.16 -0.52 0.17 -0.16 0.49 -0.01 0.01 -0.03 11 1 0.09 -0.08 0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 12 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 6 0.01 0.04 0.04 0.01 0.04 0.04 0.00 0.00 0.00 14 1 0.09 0.08 0.11 0.11 0.10 0.13 0.02 0.02 0.02 15 1 0.05 -0.36 -0.01 0.05 -0.36 -0.01 0.01 -0.06 0.00 16 1 -0.18 -0.17 -0.53 -0.16 -0.16 -0.48 -0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0860 2758.4091 2762.5767 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7199 4.7288 IR Inten -- 65.9112 90.6393 28.0567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 3 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 4 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 5 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.22 6 1 -0.01 -0.01 -0.02 -0.19 -0.19 -0.28 -0.11 -0.12 -0.16 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 8 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 9 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 10 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 11 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.02 0.02 12 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 13 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 14 1 -0.37 -0.32 -0.46 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 15 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.49 0.05 16 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.31 40 41 42 A A A Frequencies -- 2763.7416 2771.6441 2774.1039 Red. masses -- 1.0707 1.0500 1.0525 Frc consts -- 4.8183 4.7522 4.7721 IR Inten -- 118.2983 24.6192 141.0157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 2 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 3 1 -0.07 0.08 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 4 1 0.03 0.10 0.17 -0.04 -0.11 -0.20 -0.07 -0.22 -0.37 5 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 6 1 -0.07 -0.07 -0.10 0.12 0.13 0.18 -0.21 -0.22 -0.31 7 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 8 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.01 0.09 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 10 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 11 1 0.33 -0.29 0.42 -0.04 0.03 -0.05 -0.04 0.03 -0.05 12 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 14 1 0.34 0.29 0.43 -0.04 -0.03 -0.04 0.04 0.03 0.05 15 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 16 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 410.18073 466.89681 734.99123 X 0.99964 0.00039 0.02684 Y -0.00039 1.00000 -0.00002 Z -0.02684 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21116 0.18551 0.11784 Rotational constants (GHZ): 4.39987 3.86540 2.45546 1 imaginary frequencies ignored. Zero-point vibrational energy 339293.2 (Joules/Mol) 81.09303 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 209.00 288.44 391.87 511.02 585.55 (Kelvin) 672.59 852.48 952.52 1025.89 1146.46 1241.90 1291.94 1329.76 1333.77 1373.53 1400.71 1490.03 1507.64 1571.58 1572.15 1629.29 1692.60 1795.32 1867.62 1879.20 1905.18 1911.04 1997.97 2077.35 2310.23 2315.77 3891.33 3897.13 3901.55 3936.10 3959.63 3968.73 3974.73 3976.40 3987.77 3991.31 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135647 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249452 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.776 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.814 11.930 Vibration 1 0.617 1.908 2.733 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.937 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129039D-45 -45.889278 -105.663968 Total V=0 0.356661D+14 13.552255 31.205221 Vib (Bot) 0.328730D-58 -58.483161 -134.662455 Vib (Bot) 1 0.139779D+01 0.145442 0.334893 Vib (Bot) 2 0.994441D+00 -0.002421 -0.005574 Vib (Bot) 3 0.708723D+00 -0.149524 -0.344291 Vib (Bot) 4 0.517699D+00 -0.285922 -0.658360 Vib (Bot) 5 0.435701D+00 -0.360812 -0.830799 Vib (Bot) 6 0.361588D+00 -0.441786 -1.017249 Vib (Bot) 7 0.253957D+00 -0.595240 -1.370590 Vib (V=0) 0.908600D+01 0.958373 2.206734 Vib (V=0) 1 0.198453D+01 0.297657 0.685380 Vib (V=0) 2 0.161306D+01 0.207652 0.478136 Vib (V=0) 3 0.136735D+01 0.135878 0.312871 Vib (V=0) 4 0.121973D+01 0.086264 0.198630 Vib (V=0) 5 0.116320D+01 0.065655 0.151175 Vib (V=0) 6 0.111705D+01 0.048071 0.110688 Vib (V=0) 7 0.106080D+01 0.025633 0.059021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134303D+06 5.128086 11.807853 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074624 -0.000021402 -0.000043329 2 6 0.000039164 0.000003836 0.000011648 3 1 -0.000003535 -0.000020670 0.000007282 4 1 0.000026124 0.000004083 0.000025550 5 1 -0.000020756 0.000015789 -0.000044202 6 1 -0.000004189 0.000003328 -0.000001819 7 6 -0.000029936 0.000034441 -0.000029014 8 6 0.000006724 0.000002873 0.000029456 9 1 0.000009276 0.000004413 0.000013419 10 1 0.000006668 -0.000009692 0.000026530 11 1 0.000002814 0.000002450 0.000003004 12 6 0.000055516 -0.000010303 0.000046395 13 6 0.000017257 0.000007757 -0.000003331 14 1 -0.000003291 -0.000013647 -0.000008868 15 1 -0.000033114 -0.000001730 0.000010887 16 1 0.000005903 -0.000001525 -0.000043607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074624 RMS 0.000024255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061243 RMS 0.000027512 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.40920 0.00359 0.00799 0.01030 0.01181 Eigenvalues --- 0.01568 0.01756 0.01892 0.02175 0.02237 Eigenvalues --- 0.02814 0.03764 0.04183 0.04777 0.05778 Eigenvalues --- 0.06837 0.07644 0.08249 0.08867 0.09827 Eigenvalues --- 0.10724 0.11111 0.11281 0.11896 0.13666 Eigenvalues --- 0.19267 0.20672 0.22059 0.25077 0.25744 Eigenvalues --- 0.26502 0.26573 0.27490 0.27504 0.27659 Eigenvalues --- 0.28159 0.31990 0.41416 0.55833 0.63581 Eigenvalues --- 0.70039 0.83071 Eigenvectors required to have negative eigenvalues: R1 R9 R13 R4 A16 1 -0.29396 -0.25445 0.24681 0.23606 0.22736 R8 D25 D18 D4 A5 1 0.19970 -0.19602 0.19404 -0.18044 -0.17573 Angle between quadratic step and forces= 74.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133390 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 -0.00003 0.00000 -0.00008 -0.00008 2.61114 R2 2.04618 0.00001 0.00000 0.00001 0.00001 2.04619 R3 2.04726 -0.00001 0.00000 -0.00006 -0.00006 2.04720 R4 4.40710 -0.00003 0.00000 0.00128 0.00128 4.40838 R5 2.04719 -0.00001 0.00000 0.00001 0.00001 2.04720 R6 2.04625 -0.00001 0.00000 -0.00006 -0.00006 2.04619 R7 4.29958 0.00000 0.00000 0.00029 0.00029 4.29987 R8 4.49292 -0.00002 0.00000 -0.00045 -0.00045 4.49247 R9 2.60751 -0.00002 0.00000 -0.00013 -0.00013 2.60738 R10 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R11 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R12 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.66663 -0.00003 0.00000 -0.00002 -0.00002 2.66661 R14 2.60744 -0.00006 0.00000 -0.00006 -0.00006 2.60738 R15 2.05914 0.00000 0.00000 0.00004 0.00004 2.05918 R16 2.04452 -0.00001 0.00000 0.00002 0.00002 2.04454 R17 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 A1 2.11049 0.00000 0.00000 -0.00036 -0.00036 2.11013 A2 2.10553 0.00000 0.00000 0.00021 0.00021 2.10574 A3 1.71982 -0.00005 0.00000 0.00130 0.00130 1.72112 A4 1.99333 0.00000 0.00000 -0.00009 -0.00009 1.99325 A5 2.04360 0.00004 0.00000 -0.00063 -0.00063 2.04297 A6 2.10596 -0.00002 0.00000 -0.00022 -0.00022 2.10574 A7 2.10993 0.00001 0.00000 0.00020 0.00020 2.11013 A8 1.99295 0.00002 0.00000 0.00029 0.00029 1.99325 A9 1.09616 -0.00004 0.00000 0.00019 0.00019 1.09635 A10 2.11105 0.00000 0.00000 0.00008 0.00008 2.11113 A11 2.12483 0.00003 0.00000 0.00038 0.00038 2.12521 A12 1.97879 -0.00002 0.00000 -0.00017 -0.00017 1.97862 A13 2.09686 0.00001 0.00000 -0.00001 -0.00001 2.09686 A14 2.10681 -0.00002 0.00000 0.00003 0.00003 2.10684 A15 2.06550 0.00001 0.00000 -0.00004 -0.00004 2.06545 A16 2.10649 -0.00004 0.00000 0.00035 0.00035 2.10684 A17 2.06575 0.00000 0.00000 -0.00030 -0.00030 2.06545 A18 2.09689 0.00004 0.00000 -0.00003 -0.00003 2.09686 A19 1.57574 -0.00006 0.00000 0.00076 0.00076 1.57650 A20 1.49646 0.00001 0.00000 -0.00125 -0.00125 1.49521 A21 1.98606 0.00004 0.00000 0.00047 0.00047 1.98652 A22 2.11150 0.00001 0.00000 -0.00037 -0.00037 2.11113 A23 2.12516 -0.00002 0.00000 0.00004 0.00004 2.12521 A24 1.97836 0.00001 0.00000 0.00026 0.00026 1.97862 A25 1.13330 -0.00004 0.00000 -0.00056 -0.00056 1.13274 A26 1.41966 -0.00003 0.00000 0.00028 0.00027 1.41994 D1 2.71236 0.00003 0.00000 0.00193 0.00193 2.71428 D2 -0.00112 0.00001 0.00000 0.00111 0.00111 -0.00001 D3 -0.00262 0.00003 0.00000 0.00261 0.00261 -0.00001 D4 -2.71609 0.00000 0.00000 0.00180 0.00180 -2.71430 D5 -2.24744 0.00002 0.00000 0.00218 0.00218 -2.24525 D6 1.32227 -0.00001 0.00000 0.00137 0.00137 1.32364 D7 -1.97781 0.00004 0.00000 -0.00034 -0.00034 -1.97815 D8 1.56356 0.00004 0.00000 0.00037 0.00037 1.56393 D9 0.11289 0.00000 0.00000 0.00116 0.00116 0.11405 D10 2.04111 -0.00002 0.00000 -0.00172 -0.00172 2.03938 D11 -0.24470 -0.00001 0.00000 -0.00263 -0.00263 -0.24733 D12 1.94874 -0.00004 0.00000 -0.00208 -0.00208 1.94666 D13 -2.22171 -0.00003 0.00000 -0.00246 -0.00247 -2.22418 D14 -0.23771 -0.00001 0.00000 -0.00269 -0.00269 -0.24039 D15 0.01234 0.00000 0.00000 -0.00015 -0.00015 0.01219 D16 2.97189 -0.00003 0.00000 -0.00029 -0.00029 2.97159 D17 2.73889 0.00003 0.00000 0.00064 0.00064 2.73953 D18 -0.58475 0.00001 0.00000 0.00050 0.00050 -0.58425 D19 -0.00056 0.00002 0.00000 0.00056 0.00056 0.00000 D20 -2.96305 0.00004 0.00000 0.00044 0.00044 -2.96262 D21 2.96219 0.00000 0.00000 0.00043 0.00043 2.96261 D22 -0.00030 0.00002 0.00000 0.00030 0.00030 0.00000 D23 -1.48513 0.00004 0.00000 -0.00041 -0.00041 -1.48554 D24 -2.97217 0.00006 0.00000 0.00057 0.00057 -2.97160 D25 0.58354 0.00004 0.00000 0.00071 0.00071 0.58425 D26 1.47417 0.00002 0.00000 -0.00031 -0.00031 1.47386 D27 -0.01287 0.00004 0.00000 0.00067 0.00067 -0.01219 D28 -2.74035 0.00002 0.00000 0.00081 0.00081 -2.73953 D29 0.10762 0.00000 0.00000 0.00120 0.00120 0.10882 D30 -0.28881 0.00000 0.00000 0.00196 0.00197 -0.28685 D31 -1.74627 0.00006 0.00000 -0.00020 -0.00020 -1.74647 D32 -2.14270 0.00006 0.00000 0.00056 0.00056 -2.14214 D33 1.78053 0.00004 0.00000 0.00006 0.00006 1.78059 D34 1.38410 0.00004 0.00000 0.00083 0.00083 1.38493 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 16:43:36 2016.