Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7324. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Eth ylene+diene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67555 1.3009 -0.1582 C -1.40885 0.08768 0.33574 C 0.6621 1.3018 -0.18153 C 1.42038 0.10126 0.30076 H -1.38007 0.07442 1.44651 H -2.4775 0.12611 0.05657 H 2.47148 0.12949 -0.04837 H 1.46735 0.14048 1.41152 H 1.2482 2.14362 -0.52972 H -1.27736 2.14191 -0.48306 C 0.7712 -1.22833 -0.13475 H 1.17278 -1.50967 -1.13271 C -0.76956 -1.20024 -0.21634 H -1.07761 -1.31886 -1.27841 H 1.094 -2.02887 0.56127 H -1.19028 -2.07704 0.32231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5012 estimate D2E/DX2 ! ! R2 R(1,3) 1.3379 estimate D2E/DX2 ! ! R3 R(1,10) 1.084 estimate D2E/DX2 ! ! R4 R(2,5) 1.1112 estimate D2E/DX2 ! ! R5 R(2,6) 1.1052 estimate D2E/DX2 ! ! R6 R(2,13) 1.5402 estimate D2E/DX2 ! ! R7 R(3,4) 1.4996 estimate D2E/DX2 ! ! R8 R(3,9) 1.0832 estimate D2E/DX2 ! ! R9 R(4,7) 1.1079 estimate D2E/DX2 ! ! R10 R(4,8) 1.1124 estimate D2E/DX2 ! ! R11 R(4,11) 1.5424 estimate D2E/DX2 ! ! R12 R(11,12) 1.1119 estimate D2E/DX2 ! ! R13 R(11,13) 1.5432 estimate D2E/DX2 ! ! R14 R(11,15) 1.1088 estimate D2E/DX2 ! ! R15 R(13,14) 1.1122 estimate D2E/DX2 ! ! R16 R(13,16) 1.1117 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6488 estimate D2E/DX2 ! ! A2 A(2,1,10) 117.0283 estimate D2E/DX2 ! ! A3 A(3,1,10) 123.3228 estimate D2E/DX2 ! ! A4 A(1,2,5) 109.019 estimate D2E/DX2 ! ! A5 A(1,2,6) 111.1684 estimate D2E/DX2 ! ! A6 A(1,2,13) 110.7997 estimate D2E/DX2 ! ! A7 A(5,2,6) 106.1384 estimate D2E/DX2 ! ! A8 A(5,2,13) 109.7291 estimate D2E/DX2 ! ! A9 A(6,2,13) 109.8699 estimate D2E/DX2 ! ! A10 A(1,3,4) 119.9612 estimate D2E/DX2 ! ! A11 A(1,3,9) 123.1691 estimate D2E/DX2 ! ! A12 A(4,3,9) 116.8676 estimate D2E/DX2 ! ! A13 A(3,4,7) 110.9753 estimate D2E/DX2 ! ! A14 A(3,4,8) 108.3154 estimate D2E/DX2 ! ! A15 A(3,4,11) 112.7361 estimate D2E/DX2 ! ! A16 A(7,4,8) 105.883 estimate D2E/DX2 ! ! A17 A(7,4,11) 109.4084 estimate D2E/DX2 ! ! A18 A(8,4,11) 109.2748 estimate D2E/DX2 ! ! A19 A(4,11,12) 108.6347 estimate D2E/DX2 ! ! A20 A(4,11,13) 114.8015 estimate D2E/DX2 ! ! A21 A(4,11,15) 108.8201 estimate D2E/DX2 ! ! A22 A(12,11,13) 108.527 estimate D2E/DX2 ! ! A23 A(12,11,15) 105.9952 estimate D2E/DX2 ! ! A24 A(13,11,15) 109.6936 estimate D2E/DX2 ! ! A25 A(2,13,11) 114.2482 estimate D2E/DX2 ! ! A26 A(2,13,14) 108.4523 estimate D2E/DX2 ! ! A27 A(2,13,16) 109.1929 estimate D2E/DX2 ! ! A28 A(11,13,14) 108.9709 estimate D2E/DX2 ! ! A29 A(11,13,16) 109.7477 estimate D2E/DX2 ! ! A30 A(14,13,16) 105.8872 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 78.0829 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -165.2527 estimate D2E/DX2 ! ! D3 D(3,1,2,13) -42.774 estimate D2E/DX2 ! ! D4 D(10,1,2,5) -102.0013 estimate D2E/DX2 ! ! D5 D(10,1,2,6) 14.6631 estimate D2E/DX2 ! ! D6 D(10,1,2,13) 137.1418 estimate D2E/DX2 ! ! D7 D(2,1,3,4) -0.7787 estimate D2E/DX2 ! ! D8 D(2,1,3,9) 179.7575 estimate D2E/DX2 ! ! D9 D(10,1,3,4) 179.3111 estimate D2E/DX2 ! ! D10 D(10,1,3,9) -0.1527 estimate D2E/DX2 ! ! D11 D(1,2,13,11) 45.12 estimate D2E/DX2 ! ! D12 D(1,2,13,14) -76.6267 estimate D2E/DX2 ! ! D13 D(1,2,13,16) 168.4304 estimate D2E/DX2 ! ! D14 D(5,2,13,11) -75.3155 estimate D2E/DX2 ! ! D15 D(5,2,13,14) 162.9379 estimate D2E/DX2 ! ! D16 D(5,2,13,16) 47.995 estimate D2E/DX2 ! ! D17 D(6,2,13,11) 168.3512 estimate D2E/DX2 ! ! D18 D(6,2,13,14) 46.6046 estimate D2E/DX2 ! ! D19 D(6,2,13,16) -68.3383 estimate D2E/DX2 ! ! D20 D(1,3,4,7) 163.4171 estimate D2E/DX2 ! ! D21 D(1,3,4,8) -80.757 estimate D2E/DX2 ! ! D22 D(1,3,4,11) 40.2887 estimate D2E/DX2 ! ! D23 D(9,3,4,7) -17.086 estimate D2E/DX2 ! ! D24 D(9,3,4,8) 98.7399 estimate D2E/DX2 ! ! D25 D(9,3,4,11) -140.2145 estimate D2E/DX2 ! ! D26 D(3,4,11,12) 88.2323 estimate D2E/DX2 ! ! D27 D(3,4,11,13) -33.4513 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -156.797 estimate D2E/DX2 ! ! D29 D(7,4,11,12) -35.7647 estimate D2E/DX2 ! ! D30 D(7,4,11,13) -157.4483 estimate D2E/DX2 ! ! D31 D(7,4,11,15) 79.206 estimate D2E/DX2 ! ! D32 D(8,4,11,12) -151.2704 estimate D2E/DX2 ! ! D33 D(8,4,11,13) 87.046 estimate D2E/DX2 ! ! D34 D(8,4,11,15) -36.2997 estimate D2E/DX2 ! ! D35 D(4,11,13,2) -7.9988 estimate D2E/DX2 ! ! D36 D(4,11,13,14) 113.4623 estimate D2E/DX2 ! ! D37 D(4,11,13,16) -131.009 estimate D2E/DX2 ! ! D38 D(12,11,13,2) -129.7409 estimate D2E/DX2 ! ! D39 D(12,11,13,14) -8.2798 estimate D2E/DX2 ! ! D40 D(12,11,13,16) 107.2489 estimate D2E/DX2 ! ! D41 D(15,11,13,2) 114.8791 estimate D2E/DX2 ! ! D42 D(15,11,13,14) -123.6598 estimate D2E/DX2 ! ! D43 D(15,11,13,16) -8.1312 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675552 1.300901 -0.158199 2 6 0 -1.408850 0.087677 0.335740 3 6 0 0.662103 1.301803 -0.181533 4 6 0 1.420376 0.101257 0.300755 5 1 0 -1.380067 0.074423 1.446506 6 1 0 -2.477504 0.126109 0.056569 7 1 0 2.471484 0.129488 -0.048369 8 1 0 1.467354 0.140476 1.411520 9 1 0 1.248203 2.143619 -0.529718 10 1 0 -1.277364 2.141906 -0.483056 11 6 0 0.771199 -1.228328 -0.134749 12 1 0 1.172778 -1.509671 -1.132705 13 6 0 -0.769560 -1.200240 -0.216335 14 1 0 -1.077610 -1.318863 -1.278406 15 1 0 1.094000 -2.028867 0.561267 16 1 0 -1.190284 -2.077042 0.322314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501204 0.000000 3 C 1.337859 2.455712 0.000000 4 C 2.458190 2.829475 1.499630 0.000000 5 H 2.139081 1.111218 2.885729 3.025879 0.000000 6 H 2.161780 1.105185 3.360964 3.905600 1.771712 7 H 3.359778 3.899523 2.160073 1.107932 4.131843 8 H 2.898732 3.071260 2.129537 1.112450 2.848402 9 H 2.132846 3.469272 1.083236 2.211464 3.885207 10 H 1.083974 2.215304 2.134999 3.472234 2.829884 11 C 2.913870 2.589564 2.532914 1.542365 2.970770 12 H 3.502185 3.372337 3.011628 2.170530 3.959634 13 C 2.503582 1.540198 2.882896 2.599442 2.182321 14 H 2.877443 2.166458 3.331309 3.278784 3.075365 15 H 3.838789 3.285556 3.439716 2.170672 3.365781 16 H 3.450557 2.175766 3.886103 3.400147 2.434877 6 7 8 9 10 6 H 0.000000 7 H 4.950102 0.000000 8 H 4.171091 1.771912 0.000000 9 H 4.277262 2.405169 2.798038 0.000000 10 H 2.407274 4.276990 3.889552 2.525999 0.000000 11 C 3.524936 2.177635 2.179267 3.428347 3.959344 12 H 4.173093 2.355688 3.046776 3.703486 4.445138 13 C 2.179622 3.507243 3.074283 3.918031 3.391009 14 H 2.414499 4.025765 3.980228 4.237773 3.556600 15 H 4.201700 2.632036 2.359740 4.315515 4.910125 16 H 2.565430 4.291238 3.628608 4.948349 4.296013 11 12 13 14 15 11 C 0.000000 12 H 1.111906 0.000000 13 C 1.543173 2.169829 0.000000 14 H 2.175831 2.263158 1.112187 0.000000 15 H 1.108829 1.773503 2.182692 2.933324 0.000000 16 H 2.185552 2.832499 1.111725 1.774778 2.297253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831361 1.208074 -0.156800 2 6 0 -1.409547 -0.086050 0.337728 3 6 0 0.496041 1.373110 -0.181990 4 6 0 1.396580 0.274593 0.298821 5 1 0 -1.377777 -0.095873 1.448448 6 1 0 -2.475237 -0.178988 0.060054 7 1 0 2.435784 0.431650 -0.051752 8 1 0 1.439969 0.319080 1.409533 9 1 0 0.973922 2.280545 -0.530691 10 1 0 -1.532281 1.968937 -0.480524 11 6 0 0.914837 -1.124523 -0.136252 12 1 0 1.346485 -1.354284 -1.134863 13 6 0 -0.617840 -1.285691 -0.215689 14 1 0 -0.910515 -1.441025 -1.277374 15 1 0 1.334417 -1.879529 0.559033 16 1 0 -0.927031 -2.207590 0.323233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6129799 4.5871530 2.5797713 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.571044531421 2.282928733398 -0.296308877674 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 -2.663657676423 -0.162611823008 0.638212526567 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 C3 Shell 3 SP 6 bf 9 - 12 0.937380713945 2.594802161477 -0.343911369042 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 C4 Shell 4 SP 6 bf 13 - 16 2.639154424125 0.518906154148 0.564689380950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.603621236246 -0.181173609881 2.737169570222 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 18 - 18 -4.677519477881 -0.338237679482 0.113484761771 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 H7 Shell 7 S 6 bf 19 - 19 4.602965128546 0.815700571375 -0.097796576008 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 H8 Shell 8 S 6 bf 20 - 20 2.721147226978 0.602973669892 2.663631860862 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 1.840444950432 4.309605343232 -1.002859915147 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.895592046030 3.720751379862 -0.908058941132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.728791667737 -2.125040315990 -0.257478479902 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.544488521122 -2.559225889279 -2.144581205569 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 C13 Shell 13 SP 6 bf 28 - 31 -1.167547594641 -2.429604299288 -0.407593807903 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 -1.720623532069 -2.723143378107 -2.413886376902 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 2.521682998192 -3.551794477940 1.056418515209 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 -1.751834552979 -4.171739594100 0.610822068720 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3998279546 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=895192. 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) = -0.173213022219E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07294 -0.94646 -0.94368 -0.79573 -0.75762 Alpha occ. eigenvalues -- -0.62538 -0.61574 -0.59080 -0.51279 -0.49859 Alpha occ. eigenvalues -- -0.49532 -0.47149 -0.46924 -0.42008 -0.41576 Alpha occ. eigenvalues -- -0.39556 -0.34787 Alpha virt. eigenvalues -- 0.05454 0.14775 0.15668 0.17065 0.17147 Alpha virt. eigenvalues -- 0.18681 0.20129 0.21143 0.21368 0.22878 Alpha virt. eigenvalues -- 0.23159 0.23289 0.23829 0.23992 0.24024 Alpha virt. eigenvalues -- 0.24136 0.24726 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07294 -0.94646 -0.94368 -0.79573 -0.75762 1 1 C 1S 0.35696 -0.21647 0.42020 -0.19671 -0.28784 2 1PX 0.08454 0.13880 0.13491 -0.18158 0.19950 3 1PY -0.08614 0.09510 0.07356 -0.19072 0.00359 4 1PZ 0.02782 -0.03011 -0.00398 0.09969 -0.01655 5 2 C 1S 0.35929 -0.46160 -0.01107 0.37005 -0.06566 6 1PX 0.09256 0.02084 0.00071 -0.11485 0.03882 7 1PY 0.00807 0.00217 0.18590 0.00332 -0.27412 8 1PZ -0.04074 0.02764 0.00203 0.08717 -0.02345 9 3 C 1S 0.35558 0.18303 0.44057 -0.20335 0.27400 10 1PX -0.06081 0.17194 -0.13244 0.22154 0.21031 11 1PY -0.10237 -0.05885 0.03341 -0.13917 0.03442 12 1PZ 0.03160 0.02845 0.00344 0.09226 0.00766 13 4 C 1S 0.35514 0.46727 0.02922 0.36198 0.07574 14 1PX -0.09180 0.02494 -0.04613 0.11244 -0.02589 15 1PY -0.01578 -0.01274 0.18377 0.02868 0.28076 16 1PZ -0.03378 -0.02136 -0.00432 0.08077 0.00162 17 5 H 1S 0.14786 -0.19049 -0.00543 0.21448 -0.03987 18 6 H 1S 0.12862 -0.22408 -0.01351 0.21705 -0.03459 19 7 H 1S 0.12735 0.22679 0.00521 0.21013 0.04258 20 8 H 1S 0.14576 0.19744 0.01295 0.21195 0.03889 21 9 H 1S 0.11106 0.09401 0.18872 -0.11955 0.19802 22 10 H 1S 0.11129 -0.10765 0.17776 -0.11509 -0.20575 23 11 C 1S 0.35046 0.25865 -0.37984 -0.19630 -0.35016 24 1PX -0.05733 0.13359 0.06718 0.12604 -0.19329 25 1PY 0.07173 0.09187 0.07673 0.17644 0.04417 26 1PZ 0.01536 0.02662 0.00929 0.09043 -0.00985 27 12 H 1S 0.13760 0.12177 -0.17163 -0.12784 -0.20069 28 13 C 1S 0.35364 -0.22561 -0.39298 -0.20523 0.35070 29 1PX 0.03736 0.15686 -0.07351 -0.16271 -0.17881 30 1PY 0.08270 -0.06200 0.05612 0.14018 -0.07834 31 1PZ 0.02558 -0.02799 0.00046 0.09296 -0.01975 32 14 H 1S 0.14145 -0.10480 -0.17216 -0.13039 0.20134 33 15 H 1S 0.13374 0.12029 -0.18452 -0.09800 -0.22235 34 16 H 1S 0.13209 -0.10530 -0.19251 -0.10799 0.21987 6 7 8 9 10 O O O O O Eigenvalues -- -0.62538 -0.61574 -0.59080 -0.51279 -0.49859 1 1 C 1S 0.25928 -0.00031 0.03983 0.02913 0.07899 2 1PX -0.21808 0.25167 0.03300 -0.26800 0.02903 3 1PY 0.09196 -0.25873 0.21338 -0.10122 0.09786 4 1PZ -0.09410 0.12607 0.05901 0.22570 0.03595 5 2 C 1S -0.20476 -0.04261 -0.04620 -0.02251 -0.03150 6 1PX 0.08227 0.34684 0.01906 0.01150 0.24658 7 1PY 0.08892 0.03979 -0.07177 0.39598 -0.02105 8 1PZ -0.26757 0.02752 0.26152 0.19165 0.38089 9 3 C 1S -0.26206 -0.04317 -0.01910 0.00610 -0.08434 10 1PX -0.12656 -0.20036 -0.11584 0.28432 -0.10083 11 1PY -0.13336 -0.33657 0.15705 -0.06283 -0.06605 12 1PZ 0.05986 0.14990 0.09217 0.21181 -0.05120 13 4 C 1S 0.21498 -0.00356 0.00742 -0.01061 0.04046 14 1PX 0.16520 -0.31697 0.03221 -0.06903 0.27427 15 1PY -0.03664 -0.05124 -0.04343 0.39014 -0.02904 16 1PZ 0.17077 0.07984 0.35491 0.10052 -0.35666 17 5 H 1S -0.26516 0.00251 0.15895 0.12586 0.26439 18 6 H 1S -0.10899 -0.25077 -0.07426 -0.07907 -0.26652 19 7 H 1S 0.16327 -0.22270 -0.05630 -0.03486 0.29744 20 8 H 1S 0.21084 0.03856 0.24460 0.07849 -0.23125 21 9 H 1S -0.25284 -0.29654 0.02228 0.01011 -0.11078 22 10 H 1S 0.28222 -0.25069 0.09324 0.04542 0.07294 23 11 C 1S -0.18388 -0.01582 -0.02318 -0.01282 -0.06294 24 1PX -0.06424 -0.19465 -0.02472 -0.25061 0.01534 25 1PY 0.12067 0.16247 -0.18238 -0.25700 0.13846 26 1PZ 0.03847 0.09858 0.40291 -0.18777 -0.22538 27 12 H 1S -0.13936 -0.14159 -0.23804 0.08476 0.10175 28 13 C 1S 0.18238 0.01643 0.03221 -0.00085 0.05358 29 1PX -0.08690 0.13743 0.00719 0.31516 -0.01629 30 1PY -0.09597 0.18021 -0.22825 -0.22131 -0.13827 31 1PZ -0.17915 0.08363 0.35144 -0.13725 0.21412 32 14 H 1S 0.21970 -0.08921 -0.19194 0.05714 -0.10602 33 15 H 1S -0.14033 -0.09038 0.24167 -0.03379 -0.20676 34 16 H 1S 0.09638 -0.09122 0.26089 0.02129 0.19615 11 12 13 14 15 O O O O O Eigenvalues -- -0.49532 -0.47149 -0.46924 -0.42008 -0.41576 1 1 C 1S 0.02020 0.03981 -0.06734 0.00610 -0.01342 2 1PX 0.36157 0.03248 0.06761 0.05593 0.25450 3 1PY -0.07107 -0.29262 0.26644 0.15927 -0.03936 4 1PZ 0.14585 0.08827 0.06017 -0.14345 -0.05268 5 2 C 1S -0.01030 0.09337 0.01356 0.02633 -0.00401 6 1PX -0.16994 0.42246 0.03111 -0.02458 -0.33627 7 1PY 0.04826 0.08252 -0.15396 -0.33691 0.09137 8 1PZ 0.08525 -0.15013 0.29166 -0.17948 0.00398 9 3 C 1S 0.03822 -0.03386 -0.05733 -0.01809 -0.00990 10 1PX -0.32182 -0.02202 -0.12975 -0.06029 -0.25590 11 1PY -0.14623 0.26051 0.29726 -0.14817 0.00469 12 1PZ 0.16550 -0.08075 0.04937 0.10273 -0.11711 13 4 C 1S -0.01649 -0.10042 -0.00255 -0.02003 0.00684 14 1PX 0.09339 0.42778 0.03221 0.07509 0.31583 15 1PY 0.07400 0.07210 -0.18185 0.33955 -0.02614 16 1PZ 0.13265 0.12018 0.33536 0.15954 -0.07034 17 5 H 1S 0.05455 -0.05611 0.23665 -0.13174 -0.01193 18 6 H 1S 0.09773 -0.24526 -0.06092 0.09579 0.26456 19 7 H 1S 0.03287 0.23837 -0.07840 0.04697 0.26887 20 8 H 1S 0.09493 0.05358 0.25470 0.13107 -0.04891 21 9 H 1S -0.22138 0.16858 0.10164 -0.17247 -0.06895 22 10 H 1S -0.23834 -0.17906 0.05543 0.10712 -0.16386 23 11 C 1S -0.07017 -0.04580 0.02541 0.00576 0.01772 24 1PX 0.33319 0.05580 -0.10763 -0.11928 -0.42115 25 1PY -0.21696 -0.29267 0.17955 -0.25810 -0.01776 26 1PZ -0.16997 0.06320 -0.23524 -0.33519 0.11993 27 12 H 1S 0.20881 -0.00335 0.12047 0.25713 -0.21337 28 13 C 1S -0.08047 0.03537 0.03010 0.00786 0.01708 29 1PX -0.26148 -0.04244 0.09464 0.06784 0.43881 30 1PY -0.27240 0.25096 0.23367 0.23774 -0.04449 31 1PZ -0.21999 -0.03411 -0.27206 0.33932 -0.06336 32 14 H 1S 0.19468 0.02456 0.17496 -0.30350 -0.03149 33 15 H 1S 0.09022 0.17661 -0.22980 -0.06361 -0.05117 34 16 H 1S 0.10326 -0.14603 -0.26174 -0.04058 -0.08798 16 17 18 19 20 O O V V V Eigenvalues -- -0.39556 -0.34787 0.05454 0.14775 0.15668 1 1 C 1S -0.01813 0.00405 0.00492 -0.08091 -0.04003 2 1PX -0.00138 -0.00547 -0.02083 0.05402 0.11573 3 1PY 0.25943 0.22896 0.24872 0.20544 0.09223 4 1PZ -0.09202 0.59383 0.64154 -0.11007 0.01964 5 2 C 1S -0.01781 -0.00790 -0.01495 -0.06247 0.06503 6 1PX 0.03209 -0.03906 -0.01800 -0.11787 0.16741 7 1PY -0.23431 -0.04905 0.01172 0.47214 -0.01713 8 1PZ 0.21036 -0.17804 -0.00223 0.05841 -0.06310 9 3 C 1S 0.01501 0.00421 -0.00444 -0.08043 0.06189 10 1PX 0.04891 -0.02786 0.01814 -0.10364 0.15359 11 1PY -0.25518 0.22595 -0.25204 0.18479 -0.08951 12 1PZ 0.07551 0.59212 -0.64059 -0.10302 -0.01783 13 4 C 1S 0.01077 -0.00871 0.01407 -0.06305 -0.10352 14 1PX -0.01268 0.04639 -0.01329 -0.00313 0.20805 15 1PY 0.24427 -0.03996 -0.01709 0.47828 0.09386 16 1PZ -0.20593 -0.18639 0.00568 0.03095 0.09808 17 5 H 1S 0.17309 -0.18073 -0.11024 -0.00180 -0.00269 18 6 H 1S -0.06480 0.07860 0.03252 -0.01903 0.15728 19 7 H 1S 0.08084 0.08801 -0.03692 -0.01046 -0.15941 20 8 H 1S -0.16100 -0.18790 0.11389 0.00009 -0.03165 21 9 H 1S -0.18838 -0.01133 0.00600 -0.13056 -0.07449 22 10 H 1S 0.18080 -0.01107 -0.00474 -0.12893 0.07354 23 11 C 1S -0.01364 0.04929 -0.03729 0.12838 -0.12547 24 1PX 0.01351 -0.01123 -0.03926 0.03514 0.58080 25 1PY -0.23858 0.09715 -0.08297 0.35776 0.17743 26 1PZ 0.27788 0.06061 -0.02727 0.10504 0.06218 27 12 H 1S -0.17590 -0.04574 0.01011 0.09128 -0.05350 28 13 C 1S 0.00610 0.05065 0.03954 0.10895 0.15311 29 1PX -0.04038 -0.01983 -0.06084 -0.17546 0.58422 30 1PY 0.24153 0.10189 0.07160 0.32441 0.00644 31 1PZ -0.27972 0.05799 0.03287 0.13529 0.00287 32 14 H 1S 0.21513 -0.03435 -0.00537 0.06621 0.05783 33 15 H 1S 0.29046 -0.00312 0.01672 0.10823 -0.06441 34 16 H 1S -0.28014 -0.01954 -0.02122 0.12210 0.07559 21 22 23 24 25 V V V V V Eigenvalues -- 0.17065 0.17147 0.18681 0.20129 0.21143 1 1 C 1S -0.19488 0.13380 -0.06810 -0.05629 -0.13141 2 1PX 0.12273 -0.15810 0.26877 0.03201 -0.17554 3 1PY 0.36508 -0.17196 0.16912 0.06766 0.05242 4 1PZ -0.11376 0.12824 0.00323 -0.02728 0.04390 5 2 C 1S 0.25005 0.04984 0.16591 0.06621 0.00913 6 1PX 0.30019 0.07849 0.23286 0.19011 -0.17798 7 1PY 0.19522 -0.45426 0.02346 0.05236 -0.01388 8 1PZ -0.28888 -0.05182 -0.23412 0.06351 -0.26089 9 3 C 1S -0.14182 -0.17814 0.08118 -0.04605 0.09382 10 1PX -0.12012 -0.24569 0.31391 -0.03152 -0.17685 11 1PY 0.25923 0.21075 -0.11962 0.03891 -0.13936 12 1PZ -0.07579 -0.14820 -0.00228 -0.04596 -0.02471 13 4 C 1S 0.23933 0.01446 -0.18017 0.04521 -0.04491 14 1PX -0.29737 -0.12002 0.27425 -0.20041 -0.22296 15 1PY -0.02204 0.47726 0.02316 0.03193 -0.02993 16 1PZ -0.25757 -0.05106 0.21306 0.17266 0.35081 17 5 H 1S 0.12135 0.00616 0.12304 -0.14036 0.27511 18 6 H 1S 0.05210 -0.01824 0.03180 0.16513 -0.25664 19 7 H 1S 0.01837 0.02149 -0.05001 0.22130 0.36772 20 8 H 1S 0.11602 0.03835 -0.10317 -0.22628 -0.32705 21 9 H 1S -0.09870 0.03752 -0.13344 0.00102 0.10693 22 10 H 1S -0.07099 -0.06830 0.14132 0.00967 -0.02933 23 11 C 1S -0.12809 0.13695 0.24706 -0.01319 -0.05041 24 1PX 0.00660 0.01948 -0.27491 -0.00765 0.09568 25 1PY -0.22992 0.30162 0.22224 -0.12097 -0.01207 26 1PZ -0.13112 0.05719 0.09506 0.38176 0.09803 27 12 H 1S -0.10185 -0.01186 0.05940 0.36663 0.09374 28 13 C 1S -0.06575 -0.16599 -0.24212 -0.04441 0.02441 29 1PX 0.10816 0.10772 -0.20894 0.00762 0.10986 30 1PY -0.12835 -0.31248 -0.23796 -0.20137 0.13588 31 1PZ -0.12969 -0.14700 -0.20469 0.28523 -0.22405 32 14 H 1S -0.09611 -0.03128 -0.12340 0.31451 -0.20387 33 15 H 1S 0.03854 0.08261 -0.00562 -0.33768 -0.07304 34 16 H 1S 0.05973 -0.04278 0.05146 -0.29027 0.23863 26 27 28 29 30 V V V V V Eigenvalues -- 0.21368 0.22878 0.23159 0.23289 0.23829 1 1 C 1S -0.09831 0.36483 -0.29069 0.04608 -0.26263 2 1PX 0.13413 0.19057 0.00779 0.16015 0.23253 3 1PY -0.10034 0.00794 -0.19075 0.03161 -0.09614 4 1PZ 0.00999 -0.00060 0.07519 0.02722 0.03824 5 2 C 1S -0.06481 -0.22981 -0.05086 -0.21792 0.23243 6 1PX 0.29478 0.01657 0.01535 -0.01666 -0.14694 7 1PY 0.03603 -0.06928 -0.00339 0.04309 0.11005 8 1PZ 0.30643 0.01258 -0.07069 -0.32143 0.03093 9 3 C 1S -0.15675 -0.36209 0.09897 -0.28254 -0.24133 10 1PX -0.03906 0.19064 -0.16086 0.00644 -0.22333 11 1PY -0.06931 0.02852 -0.02662 -0.22494 -0.12685 12 1PZ 0.02570 0.00504 0.04387 0.08332 0.03771 13 4 C 1S -0.04695 0.20684 -0.25737 -0.06771 0.24457 14 1PX -0.20393 0.02946 0.00494 -0.02634 0.12425 15 1PY -0.00926 0.05066 -0.00570 0.00191 0.15959 16 1PZ 0.16427 -0.08121 -0.33649 -0.02183 0.00426 17 5 H 1S -0.28859 0.13734 0.08075 0.41734 -0.15471 18 6 H 1S 0.41169 0.17001 0.01575 0.04466 -0.24694 19 7 H 1S 0.27304 -0.20039 0.05205 0.04600 -0.26229 20 8 H 1S -0.13579 -0.06338 0.45416 0.04796 -0.15065 21 9 H 1S 0.20129 0.17804 0.01596 0.38746 0.35355 22 10 H 1S 0.22877 -0.17010 0.35236 0.03824 0.37893 23 11 C 1S -0.08141 -0.02779 -0.07602 -0.15433 0.14295 24 1PX -0.05596 -0.02071 -0.06024 -0.05300 0.07273 25 1PY 0.09683 -0.16834 -0.00092 0.15665 -0.08553 26 1PZ -0.18791 0.26796 0.29137 -0.13212 0.02030 27 12 H 1S -0.08182 0.22840 0.29195 0.02629 -0.09773 28 13 C 1S -0.09574 -0.01713 -0.16039 -0.01691 0.10786 29 1PX -0.00464 -0.00847 0.06112 0.02948 -0.05437 30 1PY 0.13279 0.21039 0.13753 -0.07781 -0.06238 31 1PZ -0.14012 -0.22320 -0.06208 0.29924 -0.03285 32 14 H 1S -0.05793 -0.17638 0.06722 0.25409 -0.10216 33 15 H 1S 0.25955 -0.23021 -0.11794 0.27837 -0.15628 34 16 H 1S 0.23775 0.25835 0.23956 -0.18462 -0.09373 31 32 33 34 V V V V Eigenvalues -- 0.23992 0.24024 0.24136 0.24726 1 1 C 1S -0.00769 0.13907 0.06287 0.18378 2 1PX 0.02720 0.28543 0.33108 0.08301 3 1PY -0.05978 -0.09050 -0.22042 0.25339 4 1PZ 0.01370 0.06156 0.09001 -0.11964 5 2 C 1S -0.25529 0.06382 -0.00556 0.35107 6 1PX 0.08927 -0.17576 -0.20404 -0.11424 7 1PY 0.09647 -0.07456 -0.00731 0.00599 8 1PZ -0.02219 -0.05192 0.00409 0.12982 9 3 C 1S -0.02342 -0.14643 -0.06719 -0.18759 10 1PX 0.01370 0.24814 0.25734 0.14221 11 1PY -0.02281 0.15064 0.29259 -0.22407 12 1PZ 0.00411 -0.06682 -0.10248 0.11388 13 4 C 1S -0.24750 -0.08614 0.03841 -0.32280 14 1PX -0.12941 -0.19323 -0.17677 -0.10454 15 1PY 0.07465 0.02944 -0.04387 -0.03455 16 1PZ -0.04792 0.03637 0.01399 -0.10976 17 5 H 1S 0.17606 0.00398 0.01308 -0.30861 18 6 H 1S 0.23138 -0.20050 -0.14855 -0.25193 19 7 H 1S 0.22951 0.21186 0.11160 0.22738 20 8 H 1S 0.19391 0.03153 -0.03705 0.28074 21 9 H 1S 0.02231 -0.12005 -0.28288 0.24810 22 10 H 1S 0.05323 0.13206 0.29037 -0.24383 23 11 C 1S 0.31602 0.26864 -0.30103 -0.05363 24 1PX 0.21369 0.10099 -0.01504 0.03357 25 1PY -0.08465 -0.13931 0.09514 0.10089 26 1PZ -0.00181 -0.12631 0.03354 0.08832 27 12 H 1S -0.26753 -0.32570 0.23316 0.09379 28 13 C 1S 0.33591 -0.28613 0.28111 0.06843 29 1PX -0.18793 0.06626 0.02117 0.05530 30 1PY -0.10485 0.15088 -0.07904 -0.09258 31 1PZ -0.07423 0.15770 -0.05177 -0.09824 32 14 H 1S -0.31138 0.34419 -0.22357 -0.10728 33 15 H 1S -0.29387 -0.20654 0.22718 0.02366 34 16 H 1S -0.27380 0.22382 -0.20132 -0.04020 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11076 2 1PX -0.04946 1.01264 3 1PY 0.03992 -0.03376 1.01466 4 1PZ -0.01286 0.01221 -0.00295 1.01903 5 2 C 1S 0.22934 -0.15443 -0.37999 0.13562 1.08201 6 1PX 0.19391 -0.03788 -0.26717 0.09578 -0.03979 7 1PY 0.40844 -0.26596 -0.49175 0.25265 -0.01066 8 1PZ -0.16590 0.10217 0.26436 0.05063 0.02715 9 3 C 1S 0.32288 0.50665 0.05473 -0.00475 -0.00203 10 1PX -0.50464 -0.59489 -0.10258 -0.00596 0.00658 11 1PY -0.07118 -0.09597 0.23136 0.29080 0.00568 12 1PZ 0.01503 -0.01104 0.28753 0.85967 -0.01131 13 4 C 1S -0.00157 -0.00812 0.00351 -0.01145 -0.02920 14 1PX 0.01007 0.01961 0.01376 0.00764 0.02084 15 1PY 0.00038 -0.02044 0.00404 -0.01692 0.00539 16 1PZ -0.00536 0.00678 -0.02461 -0.05646 0.01158 17 5 H 1S 0.00314 0.00064 0.01664 0.03597 0.50223 18 6 H 1S -0.00731 -0.00220 0.00130 -0.01335 0.51251 19 7 H 1S 0.03721 0.04508 0.01872 0.03609 0.00986 20 8 H 1S 0.00156 0.00842 -0.03727 -0.10337 0.00370 21 9 H 1S -0.01856 -0.02029 0.00079 -0.00395 0.04479 22 10 H 1S 0.57497 -0.51492 0.55940 -0.23880 -0.01855 23 11 C 1S -0.01948 -0.00705 0.02631 0.02900 -0.00106 24 1PX 0.01370 -0.01136 -0.01254 0.02468 0.00558 25 1PY -0.01356 -0.01515 0.02651 0.06410 -0.00555 26 1PZ -0.00427 -0.00578 0.00866 0.01938 -0.00481 27 12 H 1S 0.00379 -0.00040 -0.00670 -0.00758 0.02349 28 13 C 1S -0.00038 -0.00282 0.00289 0.00232 0.19909 29 1PX -0.00119 0.00768 -0.00818 0.00545 -0.20140 30 1PY -0.00612 0.01092 0.00519 -0.02884 0.35463 31 1PZ 0.00793 -0.00779 -0.00107 -0.00124 0.16027 32 14 H 1S -0.00234 0.00172 0.00676 0.00676 0.00122 33 15 H 1S 0.00549 0.00257 -0.00665 -0.01217 0.01484 34 16 H 1S 0.03672 -0.02120 -0.04698 0.02189 -0.00916 6 7 8 9 10 6 1PX 1.07324 7 1PY 0.00567 0.98735 8 1PZ 0.04492 0.00066 1.11235 9 3 C 1S -0.01016 -0.00147 -0.00493 1.11015 10 1PX 0.01684 0.02322 -0.00288 0.03693 0.99574 11 1PY -0.01175 0.00616 -0.02441 0.05050 0.02943 12 1PZ -0.00569 -0.01909 -0.05427 -0.01571 -0.01051 13 4 C 1S -0.02075 -0.00055 0.01269 0.23070 0.24925 14 1PX 0.00951 0.00794 -0.01705 -0.29875 -0.20775 15 1PY 0.00759 -0.04896 -0.00555 0.34004 0.34217 16 1PZ 0.01599 0.00161 -0.01491 -0.16476 -0.16468 17 5 H 1S 0.05302 -0.01206 0.84005 0.00070 -0.00132 18 6 H 1S -0.80323 -0.06942 -0.24387 0.03699 -0.04740 19 7 H 1S 0.00473 -0.00009 -0.00279 -0.00723 0.00172 20 8 H 1S 0.00773 0.00166 0.00577 0.00348 -0.00282 21 9 H 1S 0.03438 0.07209 -0.02603 0.57476 0.35188 22 10 H 1S -0.00950 -0.02618 0.01791 -0.01891 0.01951 23 11 C 1S -0.01062 -0.00316 -0.00966 0.00053 0.00307 24 1PX 0.02440 -0.01836 -0.00386 0.00290 0.00694 25 1PY 0.00747 0.00665 -0.00266 -0.00611 -0.01076 26 1PZ 0.00249 0.00552 -0.00018 0.00665 0.00734 27 12 H 1S 0.02283 -0.03375 -0.01062 0.00307 0.00242 28 13 C 1S 0.24258 -0.33003 -0.15940 -0.02100 -0.00090 29 1PX -0.12323 0.30960 0.14416 -0.01309 -0.02068 30 1PY 0.34671 -0.42192 -0.23594 -0.01451 0.00560 31 1PZ 0.15752 -0.23937 -0.03830 -0.00706 0.00383 32 14 H 1S 0.00119 0.00609 0.00738 0.00329 0.00163 33 15 H 1S 0.01613 -0.02325 -0.01154 0.03444 0.03149 34 16 H 1S -0.00865 0.00079 0.00268 0.00717 -0.00088 11 12 13 14 15 11 1PY 1.03083 12 1PZ -0.00614 1.01871 13 4 C 1S -0.33036 0.13069 1.08225 14 1PX 0.35442 -0.15151 0.04139 1.06747 15 1PY -0.32200 0.20998 0.00026 0.01338 0.98744 16 1PZ 0.22959 0.05549 0.02287 -0.04058 -0.00551 17 5 H 1S -0.03802 -0.09970 0.00322 -0.00820 0.00041 18 6 H 1S 0.00614 0.03364 0.01035 -0.00512 -0.00184 19 7 H 1S 0.00087 -0.01465 0.51048 0.78000 0.11742 20 8 H 1S 0.01633 0.03855 0.50046 0.00624 0.02023 21 9 H 1S 0.66761 -0.25642 -0.01920 0.01717 -0.02097 22 10 H 1S 0.00586 -0.00458 0.04489 -0.05268 0.05981 23 11 C 1S 0.00476 0.00268 0.19942 -0.16106 -0.38822 24 1PX 0.00904 -0.00007 0.10784 0.01066 -0.20283 25 1PY 0.00841 -0.02667 0.40868 -0.25599 -0.59799 26 1PZ 0.00061 -0.00186 0.12198 -0.07188 -0.21290 27 12 H 1S 0.00113 0.01388 -0.00050 -0.00126 0.00518 28 13 C 1S 0.03008 0.03031 -0.00038 0.01087 -0.00070 29 1PX 0.00373 -0.04347 -0.00288 0.02011 0.02234 30 1PY 0.02963 0.05641 -0.00804 -0.00401 0.01191 31 1PZ 0.01432 0.02204 -0.00183 -0.00176 0.00274 32 14 H 1S -0.00578 -0.00536 0.01574 -0.00980 -0.02693 33 15 H 1S -0.03843 0.01779 -0.00923 0.00931 0.00264 34 16 H 1S -0.00981 -0.01556 0.02266 -0.01516 -0.03897 16 17 18 19 20 16 1PZ 1.11801 17 5 H 1S 0.00752 0.85869 18 6 H 1S -0.00296 0.01846 0.87153 19 7 H 1S -0.29871 -0.00204 0.00435 0.87116 20 8 H 1S 0.84245 0.02288 -0.00099 0.01904 0.85958 21 9 H 1S 0.01778 0.00255 -0.01151 -0.01593 0.02760 22 10 H 1S -0.02628 0.03034 -0.01622 -0.01147 0.00228 23 11 C 1S -0.12975 -0.00847 0.03618 -0.01052 0.00137 24 1PX -0.06514 0.00053 -0.05993 0.00622 -0.00024 25 1PY -0.21881 -0.01022 0.00150 -0.01071 0.00051 26 1PZ 0.00166 -0.00163 0.00106 -0.00001 -0.00870 27 12 H 1S 0.00792 0.00315 -0.00730 -0.01717 0.05682 28 13 C 1S -0.00742 0.00334 -0.01089 0.03448 -0.00363 29 1PX 0.00474 0.00220 -0.00370 0.05429 0.01186 30 1PY -0.00348 0.00218 -0.01115 0.01353 -0.00981 31 1PZ -0.00256 -0.00914 -0.00295 0.00755 -0.00405 32 14 H 1S -0.00565 0.06089 -0.01309 -0.00455 0.00152 33 15 H 1S 0.00143 0.00530 -0.00450 0.01224 -0.01975 34 16 H 1S -0.01276 -0.01549 0.00497 -0.00650 0.00327 21 22 23 24 25 21 9 H 1S 0.86580 22 10 H 1S -0.01331 0.86559 23 11 C 1S 0.02677 0.00810 1.08900 24 1PX 0.01322 -0.00405 0.02408 1.00436 25 1PY 0.04914 0.00441 -0.03373 -0.03063 1.02051 26 1PZ 0.01434 0.00204 -0.00899 -0.01332 -0.03175 27 12 H 1S 0.00172 0.00332 0.50515 0.31198 -0.15077 28 13 C 1S 0.00851 0.02515 0.20397 -0.44369 -0.01230 29 1PX 0.00333 -0.02402 0.43440 -0.73110 -0.05867 30 1PY 0.00454 0.04080 0.07807 -0.11155 0.08437 31 1PZ 0.00334 0.01782 0.03913 -0.05912 0.00480 32 14 H 1S 0.00196 0.00431 -0.00584 0.00636 -0.00585 33 15 H 1S -0.00896 0.00677 0.50920 0.30062 -0.56213 34 16 H 1S 0.00769 -0.00932 -0.00939 0.00972 -0.00617 26 27 28 29 30 26 1PZ 1.12950 27 12 H 1S -0.77474 0.87261 28 13 C 1S -0.00707 -0.00769 1.08907 29 1PX -0.02865 -0.00338 -0.01588 0.98851 30 1PY 0.00776 -0.00946 -0.03722 0.02387 1.04100 31 1PZ 0.06481 0.00091 -0.01617 0.01274 -0.03819 32 14 H 1S 0.00491 -0.02335 0.50500 -0.20817 -0.09027 33 15 H 1S 0.55694 0.01395 -0.00646 -0.00781 -0.00389 34 16 H 1S -0.00812 0.03250 0.50899 -0.21987 -0.68821 31 32 33 34 31 1PZ 1.12418 32 14 H 1S -0.81773 0.87084 33 15 H 1S -0.00999 0.04427 0.87757 34 16 H 1S 0.44047 0.01417 -0.02368 0.87788 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11076 2 1PX 0.00000 1.01264 3 1PY 0.00000 0.00000 1.01466 4 1PZ 0.00000 0.00000 0.00000 1.01903 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08201 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 1.07324 7 1PY 0.00000 0.98735 8 1PZ 0.00000 0.00000 1.11235 9 3 C 1S 0.00000 0.00000 0.00000 1.11015 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99574 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 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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 1.11801 17 5 H 1S 0.00000 0.85869 18 6 H 1S 0.00000 0.00000 0.87153 19 7 H 1S 0.00000 0.00000 0.00000 0.87116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85958 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 0.86580 22 10 H 1S 0.00000 0.86559 23 11 C 1S 0.00000 0.00000 1.08900 24 1PX 0.00000 0.00000 0.00000 1.00436 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02051 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 1PZ 1.12950 27 12 H 1S 0.00000 0.87261 28 13 C 1S 0.00000 0.00000 1.08907 29 1PX 0.00000 0.00000 0.00000 0.98851 30 1PY 0.00000 0.00000 0.00000 0.00000 1.04100 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 1.12418 32 14 H 1S 0.00000 0.87084 33 15 H 1S 0.00000 0.00000 0.87757 34 16 H 1S 0.00000 0.00000 0.00000 0.87788 Gross orbital populations: 1 1 1 C 1S 1.11076 2 1PX 1.01264 3 1PY 1.01466 4 1PZ 1.01903 5 2 C 1S 1.08201 6 1PX 1.07324 7 1PY 0.98735 8 1PZ 1.11235 9 3 C 1S 1.11015 10 1PX 0.99574 11 1PY 1.03083 12 1PZ 1.01871 13 4 C 1S 1.08225 14 1PX 1.06747 15 1PY 0.98744 16 1PZ 1.11801 17 5 H 1S 0.85869 18 6 H 1S 0.87153 19 7 H 1S 0.87116 20 8 H 1S 0.85958 21 9 H 1S 0.86580 22 10 H 1S 0.86559 23 11 C 1S 1.08900 24 1PX 1.00436 25 1PY 1.02051 26 1PZ 1.12950 27 12 H 1S 0.87261 28 13 C 1S 1.08907 29 1PX 0.98851 30 1PY 1.04100 31 1PZ 1.12418 32 14 H 1S 0.87084 33 15 H 1S 0.87757 34 16 H 1S 0.87788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157082 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.254940 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155432 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255175 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858688 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871528 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859580 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865588 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872612 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.242756 0.000000 0.000000 0.000000 14 H 0.000000 0.870836 0.000000 0.000000 15 H 0.000000 0.000000 0.877569 0.000000 16 H 0.000000 0.000000 0.000000 0.877885 Mulliken charges: 1 1 C -0.157082 2 C -0.254940 3 C -0.155432 4 C -0.255175 5 H 0.141312 6 H 0.128472 7 H 0.128841 8 H 0.140420 9 H 0.134203 10 H 0.134412 11 C -0.243375 12 H 0.127388 13 C -0.242756 14 H 0.129164 15 H 0.122431 16 H 0.122115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022670 2 C 0.014844 3 C -0.021228 4 C 0.014087 11 C 0.006444 13 C 0.008523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0872 Y= -0.4637 Z= 0.2173 Tot= 0.5194 N-N= 1.463998279546D+02 E-N=-2.509001177711D+02 KE=-2.115288808426D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.072936 -1.100235 2 O -0.946459 -0.975047 3 O -0.943680 -0.962676 4 O -0.795734 -0.807645 5 O -0.757624 -0.773905 6 O -0.625384 -0.660098 7 O -0.615744 -0.612730 8 O -0.590796 -0.597527 9 O -0.512788 -0.471544 10 O -0.498589 -0.524840 11 O -0.495318 -0.489775 12 O -0.471488 -0.475054 13 O -0.469244 -0.482714 14 O -0.420082 -0.428587 15 O -0.415756 -0.418884 16 O -0.395564 -0.424988 17 O -0.347872 -0.370196 18 V 0.054544 -0.251969 19 V 0.147748 -0.186649 20 V 0.156683 -0.184325 21 V 0.170652 -0.193249 22 V 0.171472 -0.168278 23 V 0.186805 -0.186173 24 V 0.201292 -0.242717 25 V 0.211430 -0.223447 26 V 0.213685 -0.234538 27 V 0.228781 -0.220371 28 V 0.231593 -0.225594 29 V 0.232888 -0.222159 30 V 0.238294 -0.224831 31 V 0.239917 -0.237380 32 V 0.240245 -0.209559 33 V 0.241362 -0.199788 34 V 0.247260 -0.211230 Total kinetic energy from orbitals=-2.115288808426D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071167 -0.000117637 0.000538299 2 6 0.000967640 -0.000462287 -0.000417868 3 6 -0.000892816 -0.000725172 -0.000076773 4 6 0.000881559 -0.001227272 0.000163386 5 1 0.000023314 -0.000014606 -0.000516311 6 1 -0.000167476 -0.000180152 -0.000041187 7 1 -0.000828064 0.000016327 0.000186969 8 1 0.000003599 -0.000054318 -0.000559834 9 1 0.000510489 0.000466538 -0.000150162 10 1 -0.000105183 0.000007279 -0.000035539 11 6 -0.000944267 -0.000344873 -0.001005849 12 1 -0.000838641 0.000516370 0.002243863 13 6 -0.000325324 -0.001986246 0.000031837 14 1 0.000948956 0.000287406 0.002293849 15 1 -0.000608539 0.001286023 -0.001123657 16 1 0.001445920 0.002532619 -0.001531022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532619 RMS 0.000908432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003286443 RMS 0.000663716 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00283 0.00700 0.01303 0.01385 0.01878 Eigenvalues --- 0.02782 0.02923 0.03611 0.04427 0.04734 Eigenvalues --- 0.05085 0.05735 0.05830 0.07870 0.08561 Eigenvalues --- 0.08645 0.09154 0.09441 0.10010 0.11798 Eigenvalues --- 0.12515 0.15999 0.16000 0.19555 0.20612 Eigenvalues --- 0.21883 0.26995 0.27079 0.28350 0.30541 Eigenvalues --- 0.31910 0.32342 0.32370 0.32399 0.32418 Eigenvalues --- 0.32471 0.32724 0.32820 0.33115 0.35518 Eigenvalues --- 0.35606 0.55130 RFO step: Lambda=-1.35451060D-04 EMin= 2.82524385D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00451067 RMS(Int)= 0.00001050 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83686 -0.00054 0.00000 -0.00167 -0.00167 2.83519 R2 2.52819 -0.00021 0.00000 -0.00019 -0.00019 2.52799 R3 2.04841 0.00007 0.00000 0.00021 0.00021 2.04862 R4 2.09990 -0.00052 0.00000 -0.00159 -0.00159 2.09831 R5 2.08850 0.00017 0.00000 0.00050 0.00050 2.08900 R6 2.91055 -0.00120 0.00000 -0.00435 -0.00435 2.90620 R7 2.83389 0.00004 0.00000 0.00044 0.00044 2.83433 R8 2.04702 0.00069 0.00000 0.00193 0.00193 2.04895 R9 2.09369 -0.00084 0.00000 -0.00257 -0.00257 2.09112 R10 2.10222 -0.00056 0.00000 -0.00173 -0.00173 2.10049 R11 2.91465 -0.00128 0.00000 -0.00466 -0.00466 2.90999 R12 2.10120 -0.00245 0.00000 -0.00755 -0.00755 2.09365 R13 2.91617 -0.00251 0.00000 -0.00925 -0.00925 2.90692 R14 2.09538 -0.00181 0.00000 -0.00553 -0.00553 2.08985 R15 2.10173 -0.00248 0.00000 -0.00767 -0.00767 2.09406 R16 2.10086 -0.00329 0.00000 -0.01013 -0.01013 2.09072 A1 2.08827 -0.00033 0.00000 -0.00065 -0.00067 2.08760 A2 2.04253 0.00009 0.00000 -0.00016 -0.00016 2.04237 A3 2.15239 0.00024 0.00000 0.00081 0.00081 2.15320 A4 1.90274 0.00004 0.00000 -0.00067 -0.00067 1.90207 A5 1.94025 0.00005 0.00000 0.00152 0.00153 1.94178 A6 1.93382 0.00006 0.00000 0.00126 0.00126 1.93508 A7 1.85247 0.00003 0.00000 -0.00008 -0.00008 1.85238 A8 1.91513 -0.00014 0.00000 -0.00115 -0.00115 1.91398 A9 1.91759 -0.00004 0.00000 -0.00099 -0.00099 1.91660 A10 2.09372 -0.00009 0.00000 0.00087 0.00087 2.09458 A11 2.14971 0.00021 0.00000 0.00061 0.00061 2.15032 A12 2.03972 -0.00012 0.00000 -0.00150 -0.00150 2.03823 A13 1.93688 0.00006 0.00000 -0.00027 -0.00027 1.93662 A14 1.89046 0.00014 0.00000 0.00056 0.00056 1.89102 A15 1.96762 -0.00035 0.00000 -0.00104 -0.00105 1.96657 A16 1.84801 -0.00003 0.00000 0.00047 0.00047 1.84848 A17 1.90954 0.00019 0.00000 0.00034 0.00034 1.90987 A18 1.90720 0.00000 0.00000 0.00004 0.00005 1.90725 A19 1.89603 -0.00008 0.00000 0.00005 0.00005 1.89608 A20 2.00366 0.00052 0.00000 0.00307 0.00306 2.00673 A21 1.89927 -0.00017 0.00000 -0.00063 -0.00063 1.89864 A22 1.89415 -0.00013 0.00000 -0.00007 -0.00007 1.89408 A23 1.84996 0.00005 0.00000 -0.00101 -0.00101 1.84895 A24 1.91451 -0.00023 0.00000 -0.00170 -0.00170 1.91282 A25 1.99401 0.00026 0.00000 0.00154 0.00154 1.99554 A26 1.89285 0.00000 0.00000 0.00090 0.00090 1.89375 A27 1.90577 0.00007 0.00000 0.00076 0.00076 1.90653 A28 1.90190 -0.00017 0.00000 -0.00245 -0.00246 1.89945 A29 1.91546 -0.00027 0.00000 -0.00187 -0.00187 1.91359 A30 1.84808 0.00011 0.00000 0.00113 0.00113 1.84921 D1 1.36280 0.00015 0.00000 0.00625 0.00624 1.36905 D2 -2.88420 0.00023 0.00000 0.00663 0.00662 -2.87758 D3 -0.74655 0.00025 0.00000 0.00731 0.00731 -0.73924 D4 -1.78026 -0.00004 0.00000 0.00083 0.00083 -1.77943 D5 0.25592 0.00005 0.00000 0.00121 0.00121 0.25713 D6 2.39358 0.00007 0.00000 0.00189 0.00190 2.39547 D7 -0.01359 -0.00012 0.00000 -0.00553 -0.00552 -0.01911 D8 3.13736 -0.00015 0.00000 -0.00319 -0.00319 3.13417 D9 3.12957 0.00008 0.00000 0.00025 0.00025 3.12982 D10 -0.00267 0.00005 0.00000 0.00258 0.00259 -0.00008 D11 0.78749 0.00006 0.00000 -0.00106 -0.00107 0.78643 D12 -1.33739 0.00011 0.00000 0.00040 0.00040 -1.33699 D13 2.93967 -0.00006 0.00000 -0.00183 -0.00183 2.93784 D14 -1.31450 0.00006 0.00000 -0.00029 -0.00029 -1.31479 D15 2.84380 0.00011 0.00000 0.00118 0.00118 2.84498 D16 0.83767 -0.00006 0.00000 -0.00105 -0.00105 0.83662 D17 2.93828 0.00013 0.00000 0.00105 0.00105 2.93933 D18 0.81340 0.00018 0.00000 0.00251 0.00251 0.81591 D19 -1.19273 0.00001 0.00000 0.00028 0.00028 -1.19245 D20 2.85217 -0.00011 0.00000 -0.00228 -0.00228 2.84988 D21 -1.40948 -0.00003 0.00000 -0.00154 -0.00154 -1.41101 D22 0.70317 -0.00015 0.00000 -0.00176 -0.00176 0.70141 D23 -0.29821 -0.00008 0.00000 -0.00446 -0.00446 -0.30267 D24 1.72334 0.00001 0.00000 -0.00372 -0.00371 1.71962 D25 -2.44720 -0.00012 0.00000 -0.00394 -0.00393 -2.45114 D26 1.53994 0.00009 0.00000 0.00772 0.00771 1.54766 D27 -0.58383 -0.00004 0.00000 0.00568 0.00568 -0.57816 D28 -2.73662 0.00002 0.00000 0.00621 0.00621 -2.73042 D29 -0.62421 0.00011 0.00000 0.00855 0.00855 -0.61566 D30 -2.74799 -0.00002 0.00000 0.00651 0.00651 -2.74148 D31 1.38241 0.00004 0.00000 0.00705 0.00705 1.38945 D32 -2.64017 0.00004 0.00000 0.00778 0.00778 -2.63239 D33 1.51924 -0.00009 0.00000 0.00574 0.00574 1.52498 D34 -0.63355 -0.00003 0.00000 0.00627 0.00627 -0.62728 D35 -0.13960 0.00010 0.00000 -0.00372 -0.00373 -0.14333 D36 1.98029 0.00014 0.00000 -0.00333 -0.00334 1.97695 D37 -2.28654 0.00003 0.00000 -0.00439 -0.00439 -2.29093 D38 -2.26441 -0.00005 0.00000 -0.00582 -0.00583 -2.27023 D39 -0.14451 -0.00001 0.00000 -0.00543 -0.00544 -0.14995 D40 1.87185 -0.00012 0.00000 -0.00649 -0.00649 1.86536 D41 2.00502 0.00007 0.00000 -0.00366 -0.00367 2.00135 D42 -2.15827 0.00012 0.00000 -0.00327 -0.00328 -2.16155 D43 -0.14192 0.00001 0.00000 -0.00433 -0.00433 -0.14625 Item Value Threshold Converged? Maximum Force 0.003286 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.014308 0.001800 NO RMS Displacement 0.004514 0.001200 NO Predicted change in Energy=-6.781304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676314 1.301317 -0.154878 2 6 0 -1.408535 0.086588 0.334250 3 6 0 0.661175 1.300724 -0.181616 4 6 0 1.420573 0.099803 0.298695 5 1 0 -1.381870 0.071394 1.444204 6 1 0 -2.477036 0.122474 0.053110 7 1 0 2.468713 0.126715 -0.055110 8 1 0 1.472427 0.139400 1.408311 9 1 0 1.248472 2.143086 -0.529639 10 1 0 -1.278808 2.142507 -0.478359 11 6 0 0.768246 -1.226700 -0.132752 12 1 0 1.169581 -1.512311 -1.125134 13 6 0 -0.767491 -1.198304 -0.216424 14 1 0 -1.070206 -1.316219 -1.275861 15 1 0 1.087044 -2.023662 0.564557 16 1 0 -1.185266 -2.072165 0.318245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500320 0.000000 3 C 1.337756 2.454372 0.000000 4 C 2.458923 2.829363 1.499865 0.000000 5 H 2.137190 1.110378 2.885927 3.027654 0.000000 6 H 2.162297 1.105451 3.360317 3.905404 1.771197 7 H 3.358696 3.896956 2.159050 1.106571 4.132553 8 H 2.900120 3.075116 2.129477 1.111532 2.855332 9 H 2.133969 3.469175 1.084257 2.211507 3.886729 10 H 1.084085 2.214490 2.135460 3.473199 2.827787 11 C 2.911720 2.584800 2.530163 1.539899 2.965609 12 H 3.502175 3.366447 3.010294 2.165456 3.952154 13 C 2.502041 1.537897 2.878791 2.595776 2.178826 14 H 2.874587 2.162127 3.323167 3.269301 3.069424 15 H 3.831775 3.276295 3.433610 2.165878 3.355380 16 H 3.444308 2.170327 3.877574 3.392378 2.429255 6 7 8 9 10 6 H 0.000000 7 H 4.946935 0.000000 8 H 4.175537 1.770410 0.000000 9 H 4.278069 2.404146 2.796527 0.000000 10 H 2.408058 4.276269 3.891177 2.527800 0.000000 11 C 3.519470 2.174707 2.176459 3.426893 3.957453 12 H 4.166365 2.349277 3.039442 3.704425 4.446417 13 C 2.177073 3.500674 3.073507 3.914984 3.389849 14 H 2.411467 4.012012 3.973486 4.230828 3.555603 15 H 4.191675 2.630041 2.353567 4.311045 4.903253 16 H 2.560352 4.280891 3.625271 4.940681 4.290313 11 12 13 14 15 11 C 0.000000 12 H 1.107911 0.000000 13 C 1.538276 2.162545 0.000000 14 H 2.166707 2.253401 1.108128 0.000000 15 H 1.105902 1.767299 2.174959 2.922557 0.000000 16 H 2.175871 2.818170 1.106363 1.768013 2.286135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849266 1.196265 -0.153655 2 6 0 -1.407535 -0.107479 0.335781 3 6 0 0.475655 1.378949 -0.181973 4 6 0 1.393033 0.293268 0.296890 5 1 0 -1.377672 -0.119200 1.445696 6 1 0 -2.471221 -0.218256 0.055919 7 1 0 2.427163 0.463646 -0.058140 8 1 0 1.440339 0.339272 1.406462 9 1 0 0.941563 2.293939 -0.530304 10 1 0 -1.561736 1.947062 -0.476039 11 6 0 0.928084 -1.109981 -0.134394 12 1 0 1.363545 -1.337616 -1.127380 13 6 0 -0.597161 -1.292255 -0.216239 14 1 0 -0.882170 -1.450226 -1.275372 15 1 0 1.353935 -1.855947 0.562172 16 1 0 -0.890600 -2.215274 0.318523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6246836 4.5960149 2.5839224 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 146.5129351734 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000157 0.000016 -0.007203 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.179115253641E-02 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092734 0.000197224 -0.000199089 2 6 -0.000139989 0.000405876 0.000290043 3 6 -0.000361326 0.000056640 0.000047905 4 6 0.000708905 0.000277125 0.000247241 5 1 -0.000101076 0.000074658 0.000111217 6 1 -0.000168656 0.000037198 -0.000029475 7 1 -0.000067223 0.000122351 0.000011461 8 1 0.000054353 0.000118238 -0.000027857 9 1 0.000150815 0.000136386 -0.000001558 10 1 -0.000006014 0.000063199 0.000067799 11 6 0.000793590 -0.000521838 -0.000351782 12 1 0.000130832 -0.000079401 0.000164763 13 6 -0.001160319 -0.001048341 -0.000245896 14 1 -0.000078208 0.000046076 0.000043299 15 1 0.000150664 -0.000095047 0.000046052 16 1 0.000000918 0.000209657 -0.000174123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001160319 RMS 0.000322063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463082 RMS 0.000222062 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.90D-05 DEPred=-6.78D-05 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 5.0454D-01 1.0903D-01 Trust test= 8.70D-01 RLast= 3.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00277 0.00680 0.01302 0.01386 0.01881 Eigenvalues --- 0.02783 0.02913 0.03600 0.04404 0.04704 Eigenvalues --- 0.05082 0.05733 0.05835 0.07869 0.08602 Eigenvalues --- 0.08698 0.09180 0.09426 0.10037 0.11803 Eigenvalues --- 0.12526 0.15956 0.16001 0.19443 0.20613 Eigenvalues --- 0.21862 0.26698 0.27017 0.28300 0.30555 Eigenvalues --- 0.31062 0.32343 0.32373 0.32400 0.32459 Eigenvalues --- 0.32656 0.32809 0.33087 0.35500 0.35529 Eigenvalues --- 0.40470 0.55250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.62406408D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88378 0.11622 Iteration 1 RMS(Cart)= 0.00288938 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83519 0.00032 0.00019 0.00038 0.00057 2.83577 R2 2.52799 0.00010 0.00002 0.00005 0.00007 2.52807 R3 2.04862 0.00003 -0.00002 0.00013 0.00010 2.04872 R4 2.09831 0.00011 0.00018 -0.00005 0.00013 2.09845 R5 2.08900 0.00017 -0.00006 0.00057 0.00051 2.08951 R6 2.90620 0.00083 0.00051 0.00162 0.00213 2.90833 R7 2.83433 0.00032 -0.00005 0.00100 0.00095 2.83529 R8 2.04895 0.00019 -0.00022 0.00088 0.00066 2.04961 R9 2.09112 -0.00006 0.00030 -0.00073 -0.00043 2.09069 R10 2.10049 -0.00002 0.00020 -0.00043 -0.00023 2.10026 R11 2.90999 0.00085 0.00054 0.00179 0.00233 2.91231 R12 2.09365 -0.00008 0.00088 -0.00185 -0.00097 2.09268 R13 2.90692 0.00146 0.00108 0.00269 0.00377 2.91069 R14 2.08985 0.00014 0.00064 -0.00082 -0.00017 2.08968 R15 2.09406 -0.00002 0.00089 -0.00173 -0.00083 2.09322 R16 2.09072 -0.00025 0.00118 -0.00287 -0.00169 2.08903 A1 2.08760 0.00011 0.00008 0.00060 0.00068 2.08828 A2 2.04237 -0.00004 0.00002 -0.00034 -0.00032 2.04205 A3 2.15320 -0.00007 -0.00009 -0.00027 -0.00036 2.15284 A4 1.90207 -0.00008 0.00008 -0.00020 -0.00013 1.90195 A5 1.94178 -0.00001 -0.00018 -0.00023 -0.00041 1.94137 A6 1.93508 0.00007 -0.00015 0.00079 0.00065 1.93573 A7 1.85238 -0.00003 0.00001 -0.00064 -0.00063 1.85175 A8 1.91398 0.00009 0.00013 0.00050 0.00063 1.91462 A9 1.91660 -0.00004 0.00011 -0.00026 -0.00015 1.91646 A10 2.09458 0.00021 -0.00010 0.00156 0.00146 2.09605 A11 2.15032 -0.00005 -0.00007 -0.00023 -0.00030 2.15001 A12 2.03823 -0.00016 0.00017 -0.00134 -0.00117 2.03706 A13 1.93662 -0.00003 0.00003 -0.00087 -0.00084 1.93578 A14 1.89102 -0.00012 -0.00007 -0.00079 -0.00085 1.89017 A15 1.96657 0.00001 0.00012 0.00043 0.00055 1.96712 A16 1.84848 -0.00003 -0.00005 -0.00026 -0.00031 1.84817 A17 1.90987 0.00007 -0.00004 0.00089 0.00085 1.91072 A18 1.90725 0.00011 -0.00001 0.00055 0.00054 1.90780 A19 1.89608 0.00001 -0.00001 -0.00013 -0.00014 1.89594 A20 2.00673 -0.00015 -0.00036 0.00085 0.00049 2.00721 A21 1.89864 -0.00001 0.00007 -0.00074 -0.00066 1.89798 A22 1.89408 0.00009 0.00001 0.00112 0.00113 1.89521 A23 1.84895 -0.00009 0.00012 -0.00147 -0.00136 1.84760 A24 1.91282 0.00015 0.00020 0.00018 0.00038 1.91320 A25 1.99554 -0.00022 -0.00018 -0.00036 -0.00054 1.99501 A26 1.89375 0.00000 -0.00010 -0.00042 -0.00053 1.89323 A27 1.90653 0.00004 -0.00009 0.00016 0.00007 1.90660 A28 1.89945 0.00008 0.00029 0.00002 0.00030 1.89975 A29 1.91359 0.00017 0.00022 0.00064 0.00085 1.91445 A30 1.84921 -0.00006 -0.00013 -0.00002 -0.00015 1.84906 D1 1.36905 0.00002 -0.00073 0.00359 0.00286 1.37191 D2 -2.87758 -0.00008 -0.00077 0.00254 0.00177 -2.87581 D3 -0.73924 -0.00009 -0.00085 0.00260 0.00175 -0.73748 D4 -1.77943 0.00009 -0.00010 0.00395 0.00385 -1.77558 D5 0.25713 -0.00001 -0.00014 0.00290 0.00276 0.25989 D6 2.39547 -0.00002 -0.00022 0.00296 0.00274 2.39821 D7 -0.01911 0.00000 0.00064 -0.00109 -0.00045 -0.01956 D8 3.13417 0.00006 0.00037 0.00015 0.00052 3.13469 D9 3.12982 -0.00007 -0.00003 -0.00148 -0.00151 3.12832 D10 -0.00008 -0.00002 -0.00030 -0.00024 -0.00054 -0.00062 D11 0.78643 -0.00008 0.00012 -0.00029 -0.00016 0.78627 D12 -1.33699 -0.00003 -0.00005 0.00024 0.00020 -1.33679 D13 2.93784 0.00001 0.00021 0.00041 0.00063 2.93846 D14 -1.31479 -0.00008 0.00003 -0.00086 -0.00083 -1.31562 D15 2.84498 -0.00003 -0.00014 -0.00033 -0.00047 2.84451 D16 0.83662 0.00001 0.00012 -0.00016 -0.00004 0.83658 D17 2.93933 -0.00007 -0.00012 -0.00022 -0.00034 2.93899 D18 0.81591 -0.00003 -0.00029 0.00031 0.00001 0.81593 D19 -1.19245 0.00002 -0.00003 0.00048 0.00044 -1.19200 D20 2.84988 0.00010 0.00027 -0.00254 -0.00227 2.84761 D21 -1.41101 -0.00003 0.00018 -0.00379 -0.00361 -1.41462 D22 0.70141 0.00003 0.00020 -0.00337 -0.00316 0.69825 D23 -0.30267 0.00005 0.00052 -0.00369 -0.00318 -0.30584 D24 1.71962 -0.00008 0.00043 -0.00494 -0.00451 1.71511 D25 -2.45114 -0.00002 0.00046 -0.00452 -0.00407 -2.45520 D26 1.54766 0.00013 -0.00090 0.00796 0.00706 1.55472 D27 -0.57816 0.00011 -0.00066 0.00602 0.00536 -0.57280 D28 -2.73042 0.00002 -0.00072 0.00575 0.00503 -2.72538 D29 -0.61566 0.00011 -0.00099 0.00811 0.00712 -0.60854 D30 -2.74148 0.00009 -0.00076 0.00618 0.00542 -2.73606 D31 1.38945 0.00000 -0.00082 0.00591 0.00509 1.39454 D32 -2.63239 0.00005 -0.00090 0.00762 0.00671 -2.62568 D33 1.52498 0.00003 -0.00067 0.00568 0.00501 1.52999 D34 -0.62728 -0.00006 -0.00073 0.00542 0.00469 -0.62259 D35 -0.14333 0.00003 0.00043 -0.00371 -0.00327 -0.14661 D36 1.97695 -0.00006 0.00039 -0.00448 -0.00409 1.97286 D37 -2.29093 0.00001 0.00051 -0.00415 -0.00364 -2.29457 D38 -2.27023 0.00005 0.00068 -0.00496 -0.00428 -2.27452 D39 -0.14995 -0.00005 0.00063 -0.00574 -0.00510 -0.15505 D40 1.86536 0.00002 0.00075 -0.00540 -0.00465 1.86071 D41 2.00135 0.00003 0.00043 -0.00392 -0.00350 1.99785 D42 -2.16155 -0.00006 0.00038 -0.00470 -0.00432 -2.16587 D43 -0.14625 0.00000 0.00050 -0.00437 -0.00386 -0.15011 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.010855 0.001800 NO RMS Displacement 0.002889 0.001200 NO Predicted change in Energy=-7.852072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676731 1.301767 -0.153627 2 6 0 -1.409899 0.086507 0.333690 3 6 0 0.660782 1.301052 -0.181046 4 6 0 1.422430 0.100037 0.297033 5 1 0 -1.385439 0.071068 1.443763 6 1 0 -2.478254 0.123243 0.051052 7 1 0 2.469147 0.128336 -0.060146 8 1 0 1.478171 0.141014 1.406288 9 1 0 1.247929 2.144558 -0.527638 10 1 0 -1.278969 2.144188 -0.474551 11 6 0 0.768949 -1.228228 -0.131635 12 1 0 1.172282 -1.517638 -1.121529 13 6 0 -0.768671 -1.199513 -0.217283 14 1 0 -1.070292 -1.316053 -1.276723 15 1 0 1.087032 -2.022967 0.568387 16 1 0 -1.187760 -2.072721 0.315566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500623 0.000000 3 C 1.337794 2.455156 0.000000 4 C 2.460432 2.832598 1.500368 0.000000 5 H 2.137414 1.110450 2.887886 3.033143 0.000000 6 H 2.162474 1.105720 3.360751 3.908501 1.771048 7 H 3.358904 3.899212 2.158719 1.106344 4.137978 8 H 2.902462 3.081296 2.129188 1.111410 2.864709 9 H 2.134127 3.470088 1.084606 2.211470 3.888497 10 H 1.084138 2.214599 2.135335 3.474400 2.826498 11 C 2.913992 2.586974 2.532074 1.541130 2.968407 12 H 3.507810 3.370253 3.015155 2.166048 3.955585 13 C 2.503778 1.539023 2.880534 2.598899 2.180333 14 H 2.875624 2.162391 3.323607 3.270425 3.069929 15 H 3.832234 3.277137 3.434012 2.166395 3.356244 16 H 3.445063 2.170700 3.878927 3.396220 2.430584 6 7 8 9 10 6 H 0.000000 7 H 4.948654 0.000000 8 H 4.182138 1.769923 0.000000 9 H 4.278438 2.403138 2.794149 0.000000 10 H 2.408061 4.275952 3.892567 2.527456 0.000000 11 C 3.521956 2.176247 2.177850 3.429566 3.960398 12 H 4.170594 2.348962 3.038841 3.710810 4.453783 13 C 2.178156 3.503048 3.079171 3.917373 3.392186 14 H 2.411829 4.011726 3.976965 4.232151 3.558131 15 H 4.193461 2.633135 2.353270 4.312241 4.904167 16 H 2.560781 4.284715 3.632835 4.942572 4.291261 11 12 13 14 15 11 C 0.000000 12 H 1.107396 0.000000 13 C 1.540271 2.164755 0.000000 14 H 2.168351 2.256958 1.107687 0.000000 15 H 1.105810 1.765911 2.176921 2.925441 0.000000 16 H 2.177583 2.818361 1.105466 1.766841 2.289339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847193 1.198540 -0.153028 2 6 0 -1.409065 -0.104469 0.335170 3 6 0 0.478145 1.378355 -0.182001 4 6 0 1.395476 0.291217 0.295220 5 1 0 -1.381470 -0.116265 1.445214 6 1 0 -2.472926 -0.212318 0.053773 7 1 0 2.428385 0.460471 -0.063177 8 1 0 1.446450 0.339543 1.404409 9 1 0 0.945671 2.293328 -0.529296 10 1 0 -1.557992 1.951909 -0.473271 11 6 0 0.926762 -1.113173 -0.132657 12 1 0 1.364330 -1.345674 -1.123012 13 6 0 -0.600761 -1.292272 -0.216518 14 1 0 -0.885108 -1.448647 -1.275604 15 1 0 1.350007 -1.857580 0.567013 16 1 0 -0.897543 -2.213959 0.316838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6192902 4.5908939 2.5796059 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 146.4639184158 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000191 0.000003 0.001022 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.179968973646E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187259 -0.000123747 -0.000080446 2 6 0.000151976 0.000113144 0.000058027 3 6 -0.000249185 -0.000143723 0.000102381 4 6 -0.000072587 0.000089548 -0.000055578 5 1 -0.000019390 0.000004410 0.000001711 6 1 -0.000001175 -0.000015737 -0.000037974 7 1 -0.000039815 -0.000007125 -0.000064047 8 1 0.000002452 0.000013217 -0.000016736 9 1 0.000042771 0.000023017 0.000026202 10 1 -0.000002745 0.000022698 0.000041114 11 6 0.000075746 0.000119190 0.000015890 12 1 -0.000001950 -0.000026809 -0.000034903 13 6 -0.000087061 -0.000032845 -0.000006983 14 1 0.000007186 0.000058632 -0.000111479 15 1 -0.000009588 -0.000056908 0.000110265 16 1 0.000016108 -0.000036963 0.000052556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249185 RMS 0.000077178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251092 RMS 0.000042985 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.54D-06 DEPred=-7.85D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 5.0454D-01 7.4918D-02 Trust test= 1.09D+00 RLast= 2.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00625 0.01303 0.01367 0.01878 Eigenvalues --- 0.02777 0.02906 0.03609 0.04463 0.04673 Eigenvalues --- 0.05105 0.05722 0.05837 0.07879 0.08600 Eigenvalues --- 0.08774 0.09200 0.09470 0.10059 0.11807 Eigenvalues --- 0.12529 0.15894 0.16001 0.19463 0.20602 Eigenvalues --- 0.21909 0.26880 0.28026 0.28689 0.30566 Eigenvalues --- 0.31616 0.32346 0.32398 0.32439 0.32476 Eigenvalues --- 0.32787 0.33032 0.33202 0.35486 0.35524 Eigenvalues --- 0.41726 0.57353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.86812289D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10966 -0.09980 -0.00986 Iteration 1 RMS(Cart)= 0.00296699 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000600 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83577 -0.00011 0.00005 -0.00050 -0.00045 2.83532 R2 2.52807 -0.00025 0.00001 -0.00051 -0.00050 2.52757 R3 2.04872 0.00001 0.00001 0.00003 0.00005 2.04877 R4 2.09845 0.00000 0.00000 -0.00002 -0.00002 2.09843 R5 2.08951 0.00001 0.00006 0.00008 0.00014 2.08965 R6 2.90833 -0.00001 0.00019 -0.00006 0.00013 2.90846 R7 2.83529 -0.00015 0.00011 -0.00035 -0.00024 2.83504 R8 2.04961 0.00003 0.00009 0.00019 0.00028 2.04989 R9 2.09069 -0.00002 -0.00007 -0.00014 -0.00021 2.09047 R10 2.10026 -0.00002 -0.00004 -0.00011 -0.00015 2.10011 R11 2.91231 -0.00007 0.00021 -0.00003 0.00018 2.91249 R12 2.09268 0.00004 -0.00018 -0.00009 -0.00027 2.09240 R13 2.91069 0.00000 0.00032 0.00017 0.00049 2.91118 R14 2.08968 0.00011 -0.00007 0.00025 0.00018 2.08986 R15 2.09322 0.00010 -0.00017 0.00013 -0.00004 2.09319 R16 2.08903 0.00005 -0.00029 -0.00016 -0.00044 2.08858 A1 2.08828 0.00000 0.00007 0.00011 0.00018 2.08846 A2 2.04205 0.00000 -0.00004 -0.00006 -0.00009 2.04196 A3 2.15284 0.00000 -0.00003 -0.00005 -0.00008 2.15276 A4 1.90195 0.00000 -0.00002 0.00039 0.00037 1.90232 A5 1.94137 0.00000 -0.00003 -0.00029 -0.00032 1.94105 A6 1.93573 0.00002 0.00008 -0.00008 0.00000 1.93573 A7 1.85175 0.00001 -0.00007 0.00007 0.00000 1.85175 A8 1.91462 0.00001 0.00006 0.00038 0.00044 1.91505 A9 1.91646 -0.00003 -0.00003 -0.00045 -0.00048 1.91598 A10 2.09605 0.00004 0.00017 0.00068 0.00085 2.09690 A11 2.15001 0.00001 -0.00003 -0.00008 -0.00011 2.14990 A12 2.03706 -0.00005 -0.00014 -0.00061 -0.00075 2.03631 A13 1.93578 0.00000 -0.00009 -0.00043 -0.00052 1.93526 A14 1.89017 -0.00003 -0.00009 -0.00034 -0.00042 1.88974 A15 1.96712 0.00004 0.00005 0.00087 0.00091 1.96803 A16 1.84817 0.00003 -0.00003 0.00023 0.00020 1.84837 A17 1.91072 -0.00003 0.00010 -0.00032 -0.00022 1.91050 A18 1.90780 0.00000 0.00006 -0.00004 0.00002 1.90781 A19 1.89594 0.00002 -0.00001 0.00011 0.00010 1.89604 A20 2.00721 -0.00004 0.00008 0.00033 0.00041 2.00763 A21 1.89798 0.00002 -0.00008 -0.00013 -0.00020 1.89777 A22 1.89521 -0.00002 0.00012 -0.00015 -0.00002 1.89519 A23 1.84760 0.00001 -0.00016 0.00014 -0.00002 1.84757 A24 1.91320 0.00001 0.00002 -0.00032 -0.00029 1.91291 A25 1.99501 -0.00006 -0.00004 -0.00038 -0.00043 1.99458 A26 1.89323 0.00001 -0.00005 -0.00009 -0.00014 1.89309 A27 1.90660 0.00002 0.00002 0.00009 0.00011 1.90671 A28 1.89975 0.00000 0.00001 -0.00010 -0.00009 1.89966 A29 1.91445 0.00001 0.00008 -0.00019 -0.00012 1.91433 A30 1.84906 0.00002 -0.00001 0.00077 0.00076 1.84981 D1 1.37191 0.00000 0.00038 0.00116 0.00153 1.37344 D2 -2.87581 0.00000 0.00026 0.00132 0.00158 -2.87423 D3 -0.73748 -0.00003 0.00026 0.00048 0.00074 -0.73674 D4 -1.77558 0.00003 0.00043 0.00212 0.00255 -1.77303 D5 0.25989 0.00003 0.00031 0.00228 0.00260 0.26249 D6 2.39821 0.00000 0.00032 0.00144 0.00176 2.39998 D7 -0.01956 0.00001 -0.00010 -0.00032 -0.00043 -0.01999 D8 3.13469 0.00002 0.00003 0.00044 0.00046 3.13515 D9 3.12832 -0.00002 -0.00016 -0.00135 -0.00151 3.12680 D10 -0.00062 -0.00001 -0.00003 -0.00059 -0.00062 -0.00124 D11 0.78627 0.00000 -0.00003 0.00250 0.00247 0.78874 D12 -1.33679 0.00003 0.00003 0.00295 0.00298 -1.33382 D13 2.93846 -0.00002 0.00005 0.00204 0.00209 2.94056 D14 -1.31562 -0.00001 -0.00009 0.00181 0.00172 -1.31390 D15 2.84451 0.00001 -0.00004 0.00226 0.00223 2.84673 D16 0.83658 -0.00003 -0.00001 0.00136 0.00134 0.83792 D17 2.93899 -0.00001 -0.00003 0.00177 0.00174 2.94072 D18 0.81593 0.00002 0.00003 0.00222 0.00224 0.81817 D19 -1.19200 -0.00003 0.00005 0.00131 0.00136 -1.19064 D20 2.84761 -0.00002 -0.00027 -0.00278 -0.00306 2.84455 D21 -1.41462 -0.00001 -0.00041 -0.00294 -0.00335 -1.41798 D22 0.69825 0.00000 -0.00036 -0.00267 -0.00304 0.69521 D23 -0.30584 -0.00002 -0.00039 -0.00349 -0.00388 -0.30973 D24 1.71511 -0.00001 -0.00053 -0.00365 -0.00418 1.71093 D25 -2.45520 -0.00001 -0.00048 -0.00338 -0.00387 -2.45907 D26 1.55472 0.00000 0.00085 0.00579 0.00663 1.56135 D27 -0.57280 0.00003 0.00064 0.00566 0.00631 -0.56649 D28 -2.72538 0.00004 0.00061 0.00594 0.00655 -2.71883 D29 -0.60854 0.00000 0.00086 0.00597 0.00683 -0.60171 D30 -2.73606 0.00004 0.00066 0.00584 0.00650 -2.72955 D31 1.39454 0.00004 0.00063 0.00612 0.00675 1.40129 D32 -2.62568 -0.00001 0.00081 0.00590 0.00671 -2.61897 D33 1.52999 0.00002 0.00061 0.00577 0.00638 1.53637 D34 -0.62259 0.00002 0.00058 0.00605 0.00662 -0.61597 D35 -0.14661 -0.00001 -0.00040 -0.00539 -0.00579 -0.15240 D36 1.97286 -0.00004 -0.00048 -0.00584 -0.00632 1.96653 D37 -2.29457 -0.00001 -0.00044 -0.00509 -0.00553 -2.30010 D38 -2.27452 0.00000 -0.00053 -0.00566 -0.00618 -2.28070 D39 -0.15505 -0.00003 -0.00061 -0.00610 -0.00672 -0.16177 D40 1.86071 0.00001 -0.00057 -0.00535 -0.00593 1.85478 D41 1.99785 -0.00001 -0.00042 -0.00557 -0.00599 1.99186 D42 -2.16587 -0.00003 -0.00051 -0.00602 -0.00652 -2.17239 D43 -0.15011 0.00000 -0.00047 -0.00526 -0.00573 -0.15584 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.011189 0.001800 NO RMS Displacement 0.002967 0.001200 NO Predicted change in Energy=-1.392485D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677165 1.301717 -0.152496 2 6 0 -1.410117 0.086146 0.333636 3 6 0 0.660063 1.301017 -0.180894 4 6 0 1.423085 0.100265 0.295247 5 1 0 -1.386502 0.069735 1.443705 6 1 0 -2.478333 0.122998 0.050192 7 1 0 2.468337 0.128630 -0.065849 8 1 0 1.482740 0.142508 1.404172 9 1 0 1.246961 2.145298 -0.526486 10 1 0 -1.279545 2.144995 -0.470979 11 6 0 0.768849 -1.228942 -0.129673 12 1 0 1.173912 -1.522808 -1.117385 13 6 0 -0.768827 -1.199370 -0.218625 14 1 0 -1.068075 -1.313154 -1.279016 15 1 0 1.084584 -2.021246 0.574308 16 1 0 -1.189261 -2.073142 0.311747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500385 0.000000 3 C 1.337530 2.454852 0.000000 4 C 2.460694 2.833497 1.500240 0.000000 5 H 2.137475 1.110441 2.888565 3.035403 0.000000 6 H 2.162098 1.105796 3.360158 3.909173 1.771105 7 H 3.358248 3.899204 2.158143 1.106231 4.140291 8 H 2.903821 3.085100 2.128703 1.111332 2.870437 9 H 2.133954 3.469867 1.084755 2.210979 3.889054 10 H 1.084163 2.214343 2.135071 3.474512 2.825626 11 C 2.914741 2.586890 2.532815 1.541224 2.967763 12 H 3.512185 3.372151 3.019113 2.166098 3.956147 13 C 2.503640 1.539090 2.880120 2.599537 2.180709 14 H 2.873919 2.162332 3.320576 3.268322 3.070340 15 H 3.830677 3.274531 3.433362 2.166394 3.351763 16 H 3.444915 2.170664 3.879130 3.398282 2.431492 6 7 8 9 10 6 H 0.000000 7 H 4.948034 0.000000 8 H 4.186137 1.769903 0.000000 9 H 4.277858 2.402270 2.791810 0.000000 10 H 2.407734 4.275100 3.893118 2.527116 0.000000 11 C 3.521972 2.176082 2.177888 3.430969 3.961800 12 H 4.172626 2.347021 3.037581 3.716114 4.459829 13 C 2.177919 3.502307 3.082801 3.917268 3.392535 14 H 2.412085 4.007084 3.978078 4.229253 3.557589 15 H 4.191284 2.635628 2.351389 4.312563 4.902988 16 H 2.559912 4.285837 3.638968 4.942980 4.291095 11 12 13 14 15 11 C 0.000000 12 H 1.107253 0.000000 13 C 1.540531 2.164860 0.000000 14 H 2.168494 2.257562 1.107666 0.000000 15 H 1.105904 1.765855 2.177006 2.927480 0.000000 16 H 2.177549 2.816004 1.105231 1.767143 2.289542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852814 1.194742 -0.152144 2 6 0 -1.408681 -0.110946 0.335040 3 6 0 0.471431 1.380396 -0.182043 4 6 0 1.394862 0.297859 0.293466 5 1 0 -1.381805 -0.123526 1.445084 6 1 0 -2.471917 -0.223417 0.052788 7 1 0 2.425568 0.471490 -0.068809 8 1 0 1.449252 0.348383 1.402315 9 1 0 0.934566 2.298110 -0.528452 10 1 0 -1.567181 1.945734 -0.470108 11 6 0 0.931788 -1.109697 -0.130470 12 1 0 1.372780 -1.344583 -1.118581 13 6 0 -0.595099 -1.294736 -0.217701 14 1 0 -0.876721 -1.449475 -1.277733 15 1 0 1.355623 -1.850027 0.573304 16 1 0 -0.889085 -2.218392 0.313307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6196280 4.5902444 2.5788129 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 146.4608090483 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000060 -0.000006 -0.002243 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.180207161236E-02 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027463 -0.000012805 -0.000026514 2 6 -0.000002598 -0.000054906 0.000027689 3 6 0.000077920 -0.000014672 0.000053104 4 6 -0.000144548 -0.000005951 -0.000094995 5 1 0.000006706 -0.000008978 -0.000017978 6 1 -0.000008037 -0.000016843 -0.000005690 7 1 0.000042472 -0.000024788 -0.000064404 8 1 0.000012483 -0.000005874 0.000029329 9 1 0.000007520 0.000006871 0.000014327 10 1 -0.000012350 0.000019813 -0.000002791 11 6 -0.000051661 0.000112337 0.000111821 12 1 0.000002418 -0.000039687 -0.000083875 13 6 0.000146288 0.000159969 0.000014071 14 1 -0.000001615 0.000033085 -0.000102909 15 1 -0.000022390 -0.000026948 0.000084615 16 1 -0.000025145 -0.000120624 0.000064200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159969 RMS 0.000060682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135736 RMS 0.000033395 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.38D-06 DEPred=-1.39D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 5.0454D-01 8.8564D-02 Trust test= 1.71D+00 RLast= 2.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00041 0.00630 0.01299 0.01415 0.01893 Eigenvalues --- 0.02793 0.02899 0.03590 0.04549 0.04807 Eigenvalues --- 0.05065 0.05698 0.05839 0.07950 0.08595 Eigenvalues --- 0.08755 0.09198 0.09583 0.10097 0.11809 Eigenvalues --- 0.12531 0.15986 0.16001 0.19783 0.20644 Eigenvalues --- 0.21873 0.26959 0.28355 0.30542 0.31208 Eigenvalues --- 0.32217 0.32346 0.32391 0.32423 0.32613 Eigenvalues --- 0.32713 0.33050 0.35375 0.35447 0.36717 Eigenvalues --- 0.46911 0.67645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.98023035D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.12929 -1.93095 -0.17224 -0.02610 Iteration 1 RMS(Cart)= 0.01542760 RMS(Int)= 0.00013401 Iteration 2 RMS(Cart)= 0.00016187 RMS(Int)= 0.00003794 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83532 0.00003 -0.00089 0.00002 -0.00084 2.83448 R2 2.52757 0.00005 -0.00105 0.00014 -0.00089 2.52668 R3 2.04877 0.00002 0.00013 0.00024 0.00037 2.04914 R4 2.09843 -0.00002 -0.00005 -0.00016 -0.00021 2.09822 R5 2.08965 0.00001 0.00042 0.00032 0.00075 2.09040 R6 2.90846 -0.00006 0.00058 -0.00025 0.00034 2.90880 R7 2.83504 -0.00005 -0.00032 0.00011 -0.00020 2.83484 R8 2.04989 0.00000 0.00078 0.00044 0.00122 2.05111 R9 2.09047 0.00006 -0.00061 0.00021 -0.00040 2.09007 R10 2.10011 0.00003 -0.00041 0.00007 -0.00034 2.09977 R11 2.91249 -0.00010 0.00072 0.00004 0.00072 2.91322 R12 2.09240 0.00009 -0.00097 0.00008 -0.00088 2.09152 R13 2.91118 -0.00012 0.00155 -0.00015 0.00136 2.91255 R14 2.08986 0.00007 0.00020 0.00043 0.00063 2.09048 R15 2.09319 0.00010 -0.00045 0.00031 -0.00014 2.09304 R16 2.08858 0.00014 -0.00155 0.00011 -0.00143 2.08715 A1 2.08846 -0.00002 0.00050 0.00045 0.00092 2.08938 A2 2.04196 0.00001 -0.00027 -0.00023 -0.00048 2.04148 A3 2.15276 0.00001 -0.00022 -0.00023 -0.00043 2.15232 A4 1.90232 0.00001 0.00075 0.00068 0.00142 1.90374 A5 1.94105 0.00001 -0.00071 0.00007 -0.00062 1.94043 A6 1.93573 -0.00001 0.00016 -0.00072 -0.00060 1.93513 A7 1.85175 0.00000 -0.00012 0.00011 -0.00002 1.85174 A8 1.91505 -0.00002 0.00103 0.00035 0.00138 1.91644 A9 1.91598 0.00000 -0.00108 -0.00043 -0.00149 1.91449 A10 2.09690 -0.00003 0.00212 0.00167 0.00374 2.10063 A11 2.14990 0.00002 -0.00027 -0.00042 -0.00067 2.14923 A12 2.03631 0.00001 -0.00187 -0.00126 -0.00310 2.03321 A13 1.93526 0.00000 -0.00129 -0.00064 -0.00189 1.93337 A14 1.88974 -0.00001 -0.00106 -0.00092 -0.00193 1.88781 A15 1.96803 0.00004 0.00202 0.00275 0.00464 1.97267 A16 1.84837 0.00002 0.00037 0.00011 0.00046 1.84883 A17 1.91050 -0.00003 -0.00029 -0.00092 -0.00116 1.90935 A18 1.90781 -0.00002 0.00015 -0.00055 -0.00038 1.90743 A19 1.89604 0.00000 0.00018 0.00026 0.00049 1.89653 A20 2.00763 0.00002 0.00105 0.00119 0.00205 2.00968 A21 1.89777 0.00001 -0.00058 -0.00032 -0.00084 1.89693 A22 1.89519 -0.00003 0.00018 -0.00072 -0.00049 1.89470 A23 1.84757 0.00002 -0.00034 0.00024 -0.00013 1.84744 A24 1.91291 -0.00002 -0.00058 -0.00070 -0.00123 1.91168 A25 1.99458 0.00002 -0.00098 -0.00039 -0.00150 1.99308 A26 1.89309 0.00000 -0.00037 -0.00024 -0.00057 1.89252 A27 1.90671 0.00000 0.00026 0.00038 0.00067 1.90739 A28 1.89966 -0.00001 -0.00020 -0.00022 -0.00040 1.89926 A29 1.91433 -0.00003 -0.00013 -0.00053 -0.00061 1.91372 A30 1.84981 0.00002 0.00161 0.00113 0.00272 1.85254 D1 1.37344 0.00000 0.00399 0.00331 0.00730 1.38074 D2 -2.87423 0.00002 0.00389 0.00389 0.00778 -2.86645 D3 -0.73674 0.00002 0.00212 0.00289 0.00503 -0.73171 D4 -1.77303 0.00000 0.00621 0.00245 0.00865 -1.76438 D5 0.26249 0.00001 0.00611 0.00303 0.00914 0.27162 D6 2.39998 0.00002 0.00434 0.00203 0.00638 2.40636 D7 -0.01999 0.00001 -0.00114 -0.00240 -0.00355 -0.02354 D8 3.13515 -0.00001 0.00100 -0.00138 -0.00040 3.13474 D9 3.12680 0.00002 -0.00351 -0.00149 -0.00499 3.12181 D10 -0.00124 0.00000 -0.00137 -0.00047 -0.00185 -0.00309 D11 0.78874 0.00001 0.00520 0.00825 0.01342 0.80216 D12 -1.33382 0.00001 0.00639 0.00898 0.01536 -1.31846 D13 2.94056 -0.00001 0.00454 0.00757 0.01208 2.95264 D14 -1.31390 0.00001 0.00349 0.00764 0.01112 -1.30278 D15 2.84673 0.00001 0.00468 0.00837 0.01305 2.85979 D16 0.83792 -0.00001 0.00282 0.00696 0.00978 0.84770 D17 2.94072 0.00001 0.00366 0.00756 0.01120 2.95193 D18 0.81817 0.00001 0.00484 0.00828 0.01314 0.83131 D19 -1.19064 -0.00001 0.00299 0.00688 0.00986 -1.18078 D20 2.84455 -0.00004 -0.00702 -0.00770 -0.01475 2.82980 D21 -1.41798 -0.00002 -0.00790 -0.00846 -0.01636 -1.43433 D22 0.69521 -0.00003 -0.00714 -0.00802 -0.01521 0.68000 D23 -0.30973 -0.00002 -0.00901 -0.00865 -0.01769 -0.32741 D24 1.71093 0.00000 -0.00989 -0.00941 -0.01929 1.69164 D25 -2.45907 -0.00001 -0.00914 -0.00897 -0.01814 -2.47721 D26 1.56135 -0.00001 0.01573 0.01857 0.03429 1.59564 D27 -0.56649 0.00002 0.01464 0.01849 0.03314 -0.53335 D28 -2.71883 0.00002 0.01511 0.01882 0.03395 -2.68488 D29 -0.60171 -0.00001 0.01618 0.01813 0.03431 -0.56740 D30 -2.72955 0.00001 0.01509 0.01806 0.03316 -2.69639 D31 1.40129 0.00002 0.01557 0.01839 0.03397 1.43527 D32 -2.61897 -0.00001 0.01582 0.01882 0.03461 -2.58436 D33 1.53637 0.00002 0.01473 0.01875 0.03346 1.56983 D34 -0.61597 0.00002 0.01520 0.01908 0.03427 -0.58169 D35 -0.15240 -0.00003 -0.01308 -0.01831 -0.03139 -0.18379 D36 1.96653 -0.00002 -0.01436 -0.01904 -0.03343 1.93311 D37 -2.30010 -0.00002 -0.01262 -0.01811 -0.03073 -2.33083 D38 -2.28070 -0.00002 -0.01417 -0.01891 -0.03306 -2.31376 D39 -0.16177 -0.00002 -0.01546 -0.01965 -0.03510 -0.19687 D40 1.85478 -0.00002 -0.01371 -0.01871 -0.03240 1.82238 D41 1.99186 -0.00002 -0.01354 -0.01842 -0.03197 1.95989 D42 -2.17239 -0.00001 -0.01483 -0.01916 -0.03401 -2.20640 D43 -0.15584 -0.00001 -0.01308 -0.01822 -0.03131 -0.18715 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.058217 0.001800 NO RMS Displacement 0.015420 0.001200 NO Predicted change in Energy=-5.865358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679771 1.302193 -0.145879 2 6 0 -1.411781 0.084025 0.333755 3 6 0 0.656847 1.301474 -0.180261 4 6 0 1.426608 0.101355 0.286197 5 1 0 -1.390934 0.061680 1.443666 6 1 0 -2.479716 0.121062 0.047741 7 1 0 2.464739 0.128971 -0.094325 8 1 0 1.506255 0.149823 1.393430 9 1 0 1.242099 2.149045 -0.522603 10 1 0 -1.283078 2.148881 -0.454057 11 6 0 0.768055 -1.232295 -0.119070 12 1 0 1.181946 -1.549405 -1.095342 13 6 0 -0.769110 -1.197846 -0.225827 14 1 0 -1.055591 -1.296978 -1.291125 15 1 0 1.071114 -2.011698 0.605115 16 1 0 -1.196978 -2.075639 0.290186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499940 0.000000 3 C 1.337060 2.454713 0.000000 4 C 2.462830 2.838840 1.500134 0.000000 5 H 2.138055 1.110332 2.892686 3.046284 0.000000 6 H 2.161564 1.106192 3.359074 3.913644 1.771321 7 H 3.356643 3.900344 2.156530 1.106019 4.151645 8 H 2.911380 3.105185 2.127040 1.111151 2.898964 9 H 2.133697 3.469977 1.085401 2.209353 3.893093 10 H 1.084358 2.213784 2.134565 3.476023 2.823011 11 C 2.918998 2.586394 2.536946 1.541607 2.962727 12 H 3.535404 3.381986 3.039838 2.166453 3.957508 13 C 2.502912 1.539270 2.877851 2.602165 2.181806 14 H 2.865051 2.162007 3.304302 3.256469 3.072050 15 H 3.822494 3.260439 3.430094 2.166351 3.326221 16 H 3.444910 2.170757 3.881093 3.409182 2.436446 6 7 8 9 10 6 H 0.000000 7 H 4.946502 0.000000 8 H 4.207097 1.769899 0.000000 9 H 4.276671 2.399786 2.781700 0.000000 10 H 2.407445 4.272654 3.897411 2.526107 0.000000 11 C 3.522416 2.175407 2.177807 3.438171 3.968842 12 H 4.183882 2.337636 3.030930 3.743018 4.490535 13 C 2.177276 3.497930 3.100885 3.915957 3.393646 14 H 2.414856 3.982259 3.982853 4.212491 3.553361 15 H 4.179441 2.648372 2.341572 4.314252 4.896374 16 H 2.555326 4.291426 3.671144 4.945471 4.290440 11 12 13 14 15 11 C 0.000000 12 H 1.106785 0.000000 13 C 1.541253 2.164779 0.000000 14 H 2.168775 2.260227 1.107591 0.000000 15 H 1.106236 1.765659 2.176980 2.937588 0.000000 16 H 2.177172 2.802837 1.104474 1.768290 2.290745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880581 1.176238 -0.146782 2 6 0 -1.406872 -0.143305 0.334513 3 6 0 0.438738 1.390404 -0.182284 4 6 0 1.391767 0.330125 0.284562 5 1 0 -1.381938 -0.160915 1.444426 6 1 0 -2.467063 -0.278740 0.049363 7 1 0 2.411689 0.523925 -0.096853 8 1 0 1.463348 0.391858 1.391686 9 1 0 0.879861 2.320711 -0.525846 10 1 0 -1.612387 1.914603 -0.455183 11 6 0 0.955937 -1.092457 -0.119005 12 1 0 1.414758 -1.339854 -1.095350 13 6 0 -0.566840 -1.305716 -0.224503 14 1 0 -0.834389 -1.450669 -1.289475 15 1 0 1.380870 -1.812279 0.605596 16 1 0 -0.847649 -2.240375 0.292624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6204448 4.5855039 2.5743592 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 146.4340414990 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000175 -0.000009 -0.010976 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.181060478047E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321940 0.000115881 0.000072416 2 6 -0.000359790 -0.000454917 -0.000083460 3 6 0.000729802 0.000215456 -0.000043929 4 6 -0.000502872 -0.000169976 -0.000261693 5 1 0.000091986 -0.000029837 -0.000059970 6 1 0.000074737 0.000018007 0.000097100 7 1 0.000231334 -0.000039240 -0.000060449 8 1 0.000044747 -0.000043791 0.000144997 9 1 -0.000166729 -0.000096552 0.000030268 10 1 0.000011826 -0.000036145 -0.000083684 11 6 -0.000466962 0.000132202 0.000420170 12 1 0.000038540 -0.000091258 -0.000237207 13 6 0.000877440 0.000844813 0.000068228 14 1 -0.000055054 -0.000056216 -0.000093490 15 1 -0.000051615 0.000077718 0.000004779 16 1 -0.000175449 -0.000386145 0.000085925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877440 RMS 0.000278862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561233 RMS 0.000119932 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.53D-06 DEPred=-5.87D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5967D-01 Trust test= 1.45D+00 RLast= 1.53D-01 DXMaxT set to 4.60D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00012 0.00706 0.01298 0.01440 0.01907 Eigenvalues --- 0.02795 0.02909 0.03587 0.04568 0.04913 Eigenvalues --- 0.05204 0.05755 0.05842 0.08039 0.08580 Eigenvalues --- 0.08750 0.09199 0.09578 0.10083 0.11819 Eigenvalues --- 0.12544 0.16001 0.16164 0.19971 0.20755 Eigenvalues --- 0.21869 0.26985 0.28342 0.30560 0.31571 Eigenvalues --- 0.32038 0.32345 0.32408 0.32458 0.32568 Eigenvalues --- 0.32734 0.33145 0.35445 0.35590 0.37787 Eigenvalues --- 0.53549 0.89524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.71750534D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.09981 5.75681 -4.26247 -0.33714 -0.05739 Iteration 1 RMS(Cart)= 0.01084225 RMS(Int)= 0.00008076 Iteration 2 RMS(Cart)= 0.00007927 RMS(Int)= 0.00005053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83448 0.00017 -0.00103 0.00020 -0.00080 2.83368 R2 2.52668 0.00042 -0.00133 0.00041 -0.00088 2.52579 R3 2.04914 -0.00001 -0.00013 0.00047 0.00034 2.04948 R4 2.09822 -0.00006 0.00011 -0.00024 -0.00013 2.09809 R5 2.09040 -0.00010 0.00008 0.00063 0.00071 2.09111 R6 2.90880 -0.00027 0.00081 -0.00031 0.00052 2.90932 R7 2.83484 -0.00002 -0.00051 0.00032 -0.00019 2.83465 R8 2.05111 -0.00017 0.00034 0.00081 0.00115 2.05226 R9 2.09007 0.00024 -0.00087 0.00032 -0.00055 2.08952 R10 2.09977 0.00015 -0.00051 0.00008 -0.00043 2.09934 R11 2.91322 -0.00025 0.00068 -0.00008 0.00055 2.91377 R12 2.09152 0.00025 -0.00111 0.00015 -0.00096 2.09056 R13 2.91255 -0.00056 0.00174 -0.00026 0.00143 2.91398 R14 2.09048 -0.00007 -0.00025 0.00083 0.00058 2.09106 R15 2.09304 0.00011 -0.00079 0.00059 -0.00020 2.09284 R16 2.08715 0.00042 -0.00174 0.00022 -0.00152 2.08563 A1 2.08938 -0.00003 0.00006 0.00072 0.00073 2.09011 A2 2.04148 0.00003 -0.00005 -0.00040 -0.00042 2.04105 A3 2.15232 0.00001 0.00000 -0.00033 -0.00030 2.15202 A4 1.90374 0.00004 0.00007 0.00110 0.00117 1.90491 A5 1.94043 0.00002 -0.00086 0.00020 -0.00064 1.93980 A6 1.93513 -0.00010 0.00099 -0.00081 0.00013 1.93526 A7 1.85174 -0.00001 -0.00021 0.00011 -0.00011 1.85163 A8 1.91644 -0.00006 0.00070 0.00043 0.00115 1.91758 A9 1.91449 0.00010 -0.00071 -0.00096 -0.00166 1.91283 A10 2.10063 -0.00017 0.00048 0.00259 0.00297 2.10361 A11 2.14923 0.00000 0.00015 -0.00052 -0.00033 2.14891 A12 2.03321 0.00017 -0.00063 -0.00208 -0.00268 2.03053 A13 1.93337 -0.00001 -0.00071 -0.00082 -0.00147 1.93190 A14 1.88781 0.00005 -0.00016 -0.00130 -0.00140 1.88641 A15 1.97267 0.00004 -0.00070 0.00404 0.00315 1.97582 A16 1.84883 -0.00001 0.00032 0.00033 0.00062 1.84945 A17 1.90935 -0.00002 0.00060 -0.00158 -0.00090 1.90845 A18 1.90743 -0.00006 0.00073 -0.00090 -0.00015 1.90729 A19 1.89653 -0.00003 -0.00014 0.00045 0.00038 1.89691 A20 2.00968 0.00010 0.00003 0.00170 0.00147 2.01115 A21 1.89693 0.00000 -0.00033 -0.00034 -0.00059 1.89635 A22 1.89470 -0.00005 0.00088 -0.00124 -0.00028 1.89442 A23 1.84744 0.00004 -0.00056 0.00054 -0.00005 1.84739 A24 1.91168 -0.00006 0.00006 -0.00118 -0.00104 1.91064 A25 1.99308 0.00018 -0.00047 -0.00060 -0.00123 1.99185 A26 1.89252 -0.00001 -0.00017 -0.00042 -0.00053 1.89198 A27 1.90739 -0.00006 -0.00017 0.00060 0.00047 1.90786 A28 1.89926 -0.00002 -0.00001 -0.00058 -0.00056 1.89869 A29 1.91372 -0.00008 0.00035 -0.00093 -0.00051 1.91321 A30 1.85254 -0.00002 0.00054 0.00214 0.00266 1.85519 D1 1.38074 -0.00001 0.00059 0.00592 0.00651 1.38725 D2 -2.86645 0.00002 -0.00012 0.00683 0.00671 -2.85973 D3 -0.73171 0.00009 -0.00095 0.00517 0.00424 -0.72747 D4 -1.76438 -0.00007 0.00392 0.00440 0.00831 -1.75607 D5 0.27162 -0.00004 0.00320 0.00531 0.00851 0.28013 D6 2.40636 0.00004 0.00238 0.00365 0.00604 2.41239 D7 -0.02354 0.00001 0.00142 -0.00352 -0.00212 -0.02566 D8 3.13474 -0.00004 0.00261 -0.00249 0.00009 3.13483 D9 3.12181 0.00007 -0.00213 -0.00191 -0.00403 3.11777 D10 -0.00309 0.00002 -0.00094 -0.00087 -0.00183 -0.00492 D11 0.80216 0.00003 -0.00338 0.01122 0.00780 0.80996 D12 -1.31846 -0.00005 -0.00293 0.01267 0.00973 -1.30873 D13 2.95264 0.00001 -0.00339 0.01004 0.00662 2.95925 D14 -1.30278 0.00008 -0.00457 0.01009 0.00551 -1.29727 D15 2.85979 0.00000 -0.00411 0.01154 0.00744 2.86723 D16 0.84770 0.00006 -0.00457 0.00891 0.00433 0.85202 D17 2.95193 0.00006 -0.00431 0.01027 0.00594 2.95787 D18 0.83131 -0.00002 -0.00385 0.01171 0.00787 0.83918 D19 -1.18078 0.00004 -0.00431 0.00909 0.00476 -1.17602 D20 2.82980 -0.00006 0.00097 -0.01253 -0.01161 2.81819 D21 -1.43433 -0.00004 0.00086 -0.01334 -0.01248 -1.44681 D22 0.68000 -0.00006 0.00122 -0.01279 -0.01162 0.66838 D23 -0.32741 -0.00001 -0.00014 -0.01348 -0.01365 -0.34106 D24 1.69164 0.00001 -0.00025 -0.01429 -0.01452 1.67712 D25 -2.47721 -0.00001 0.00012 -0.01375 -0.01367 -2.49087 D26 1.59564 -0.00004 -0.00358 0.02795 0.02435 1.61999 D27 -0.53335 -0.00003 -0.00464 0.02804 0.02341 -0.50995 D28 -2.68488 -0.00002 -0.00448 0.02865 0.02419 -2.66070 D29 -0.56740 -0.00005 -0.00261 0.02732 0.02470 -0.54270 D30 -2.69639 -0.00004 -0.00367 0.02741 0.02375 -2.67264 D31 1.43527 -0.00002 -0.00352 0.02802 0.02453 1.45980 D32 -2.58436 0.00000 -0.00373 0.02831 0.02454 -2.55982 D33 1.56983 0.00001 -0.00479 0.02840 0.02359 1.59343 D34 -0.58169 0.00003 -0.00464 0.02901 0.02437 -0.55732 D35 -0.18379 -0.00008 0.00605 -0.02689 -0.02085 -0.20463 D36 1.93311 0.00001 0.00551 -0.02825 -0.02277 1.91034 D37 -2.33083 -0.00008 0.00634 -0.02653 -0.02019 -2.35102 D38 -2.31376 -0.00008 0.00554 -0.02771 -0.02215 -2.33591 D39 -0.19687 0.00001 0.00500 -0.02907 -0.02407 -0.22094 D40 1.82238 -0.00007 0.00583 -0.02735 -0.02149 1.80089 D41 1.95989 -0.00006 0.00569 -0.02704 -0.02137 1.93851 D42 -2.20640 0.00003 0.00514 -0.02840 -0.02330 -2.22970 D43 -0.18715 -0.00006 0.00598 -0.02668 -0.02072 -0.20787 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.039888 0.001800 NO RMS Displacement 0.010838 0.001200 NO Predicted change in Energy=-1.891418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681461 1.302541 -0.141105 2 6 0 -1.413098 0.082630 0.333321 3 6 0 0.654584 1.301754 -0.179323 4 6 0 1.429265 0.102009 0.279566 5 1 0 -1.395862 0.056363 1.443139 6 1 0 -2.480521 0.119680 0.043964 7 1 0 2.461686 0.129138 -0.115412 8 1 0 1.523611 0.154692 1.385222 9 1 0 1.239063 2.151853 -0.518641 10 1 0 -1.285251 2.152027 -0.441162 11 6 0 0.767594 -1.234579 -0.111813 12 1 0 1.187151 -1.567711 -1.079723 13 6 0 -0.769394 -1.197223 -0.230436 14 1 0 -1.046947 -1.286774 -1.298829 15 1 0 1.061976 -2.004693 0.626222 16 1 0 -1.201690 -2.077057 0.276612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499519 0.000000 3 C 1.336591 2.454460 0.000000 4 C 2.464428 2.842938 1.500033 0.000000 5 H 2.138495 1.110263 2.896154 3.055705 0.000000 6 H 2.161025 1.106567 3.357981 3.916918 1.771492 7 H 3.355132 3.900958 2.155164 1.105729 4.161136 8 H 2.917118 3.120249 2.125738 1.110924 2.921703 9 H 2.133607 3.470084 1.086012 2.207979 3.896471 10 H 1.084538 2.213272 2.134124 3.477157 2.820396 11 C 2.921917 2.586233 2.539746 1.541899 2.960566 12 H 3.551206 3.388453 3.054206 2.166621 3.959092 13 C 2.502905 1.539546 2.876666 2.604266 2.182841 14 H 2.859800 2.161769 3.293778 3.248334 3.073133 15 H 3.816565 3.250954 3.427457 2.166394 3.310027 16 H 3.444824 2.170750 3.882008 3.416176 2.439256 6 7 8 9 10 6 H 0.000000 7 H 4.944785 0.000000 8 H 4.222946 1.769898 0.000000 9 H 4.275694 2.397660 2.773863 0.000000 10 H 2.407167 4.270566 3.900607 2.525504 0.000000 11 C 3.522575 2.174783 2.177785 3.443212 3.973883 12 H 4.190677 2.331015 3.025860 3.762002 4.511871 13 C 2.176576 3.494616 3.113823 3.915772 3.395290 14 H 2.415851 3.964315 3.986191 4.202224 3.552145 15 H 4.171482 2.657526 2.334980 4.314968 4.891534 16 H 2.552485 4.294334 3.692829 4.947058 4.290376 11 12 13 14 15 11 C 0.000000 12 H 1.106279 0.000000 13 C 1.542011 2.164859 0.000000 14 H 2.168938 2.262328 1.107484 0.000000 15 H 1.106541 1.765466 2.177105 2.944281 0.000000 16 H 2.176861 2.793857 1.103669 1.769324 2.291648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896825 1.165174 -0.143035 2 6 0 -1.405774 -0.162375 0.333560 3 6 0 0.419120 1.395918 -0.182056 4 6 0 1.390188 0.349299 0.278067 5 1 0 -1.383861 -0.183591 1.443404 6 1 0 -2.463562 -0.311337 0.044794 7 1 0 2.402143 0.554375 -0.117570 8 1 0 1.474359 0.419197 1.383590 9 1 0 0.847286 2.333948 -0.522930 10 1 0 -1.638823 1.896695 -0.443932 11 6 0 0.970070 -1.082331 -0.111019 12 1 0 1.440682 -1.339151 -1.078707 13 6 0 -0.550170 -1.312126 -0.228769 14 1 0 -0.808371 -1.450032 -1.296867 15 1 0 1.393737 -1.788655 0.627930 16 1 0 -0.823244 -2.252810 0.279786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6207877 4.5819914 2.5708441 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 146.4132679021 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000149 0.000022 -0.006459 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.181048588706E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000637580 0.000244424 0.000192228 2 6 -0.000723420 -0.000861757 -0.000210118 3 6 0.001396703 0.000466657 -0.000156530 4 6 -0.000851745 -0.000333976 -0.000416565 5 1 0.000176343 -0.000046601 -0.000108960 6 1 0.000146306 0.000056812 0.000195252 7 1 0.000440425 -0.000049292 -0.000071189 8 1 0.000085770 -0.000080062 0.000268712 9 1 -0.000345980 -0.000201420 0.000052257 10 1 0.000033374 -0.000089618 -0.000162565 11 6 -0.000885307 0.000143268 0.000743542 12 1 0.000084866 -0.000152662 -0.000409598 13 6 0.001614521 0.001547757 0.000135633 14 1 -0.000114976 -0.000151237 -0.000094932 15 1 -0.000083228 0.000173275 -0.000078763 16 1 -0.000336073 -0.000665568 0.000121597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614521 RMS 0.000517322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976086 RMS 0.000216574 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.19D-07 DEPred=-1.89D-06 R=-6.29D-02 Trust test=-6.29D-02 RLast= 1.07D-01 DXMaxT set to 2.30D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00593 0.01294 0.01415 0.01900 Eigenvalues --- 0.02794 0.02904 0.03574 0.04578 0.04835 Eigenvalues --- 0.05093 0.05679 0.05838 0.07912 0.08564 Eigenvalues --- 0.08758 0.09191 0.09575 0.10084 0.11826 Eigenvalues --- 0.12545 0.15988 0.16009 0.19734 0.20643 Eigenvalues --- 0.21876 0.27008 0.28354 0.29586 0.30687 Eigenvalues --- 0.32024 0.32344 0.32400 0.32425 0.32558 Eigenvalues --- 0.32723 0.33042 0.35405 0.35455 0.36515 Eigenvalues --- 0.45950 0.67722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.94374315D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.86597 0.00000 8.76050 -6.55348 -0.34105 Iteration 1 RMS(Cart)= 0.00994292 RMS(Int)= 0.00005393 Iteration 2 RMS(Cart)= 0.00006730 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83368 0.00032 0.00016 0.00046 0.00062 2.83430 R2 2.52579 0.00082 -0.00011 0.00073 0.00061 2.52641 R3 2.04948 -0.00004 -0.00096 0.00075 -0.00022 2.04926 R4 2.09809 -0.00011 0.00056 -0.00034 0.00023 2.09832 R5 2.09111 -0.00019 -0.00154 0.00097 -0.00058 2.09053 R6 2.90932 -0.00048 -0.00001 -0.00034 -0.00035 2.90897 R7 2.83465 0.00003 -0.00062 0.00056 -0.00007 2.83458 R8 2.05226 -0.00036 -0.00226 0.00130 -0.00097 2.05130 R9 2.08952 0.00044 0.00015 0.00036 0.00052 2.09004 R10 2.09934 0.00027 0.00033 0.00005 0.00038 2.09972 R11 2.91377 -0.00036 -0.00036 -0.00029 -0.00064 2.91312 R12 2.09056 0.00044 0.00123 0.00005 0.00128 2.09185 R13 2.91398 -0.00098 -0.00056 -0.00044 -0.00099 2.91298 R14 2.09106 -0.00020 -0.00109 0.00120 0.00011 2.09117 R15 2.09284 0.00013 0.00009 0.00077 0.00086 2.09370 R16 2.08563 0.00072 0.00187 0.00011 0.00198 2.08762 A1 2.09011 -0.00004 -0.00159 0.00091 -0.00067 2.08944 A2 2.04105 0.00004 0.00092 -0.00053 0.00038 2.04143 A3 2.15202 0.00000 0.00069 -0.00039 0.00029 2.15231 A4 1.90491 0.00007 -0.00232 0.00162 -0.00070 1.90421 A5 1.93980 0.00003 0.00002 0.00041 0.00043 1.94023 A6 1.93526 -0.00019 0.00110 -0.00100 0.00011 1.93537 A7 1.85163 -0.00002 0.00005 0.00009 0.00015 1.85178 A8 1.91758 -0.00010 -0.00148 0.00055 -0.00093 1.91665 A9 1.91283 0.00021 0.00252 -0.00160 0.00092 1.91374 A10 2.10361 -0.00032 -0.00616 0.00355 -0.00261 2.10100 A11 2.14891 -0.00003 0.00101 -0.00055 0.00046 2.14936 A12 2.03053 0.00034 0.00521 -0.00302 0.00218 2.03271 A13 1.93190 -0.00001 0.00237 -0.00098 0.00138 1.93328 A14 1.88641 0.00011 0.00301 -0.00175 0.00125 1.88766 A15 1.97582 0.00004 -0.00806 0.00541 -0.00264 1.97319 A16 1.84945 -0.00003 -0.00075 0.00058 -0.00017 1.84928 A17 1.90845 0.00000 0.00260 -0.00230 0.00030 1.90875 A18 1.90729 -0.00011 0.00130 -0.00127 0.00003 1.90732 A19 1.89691 -0.00007 -0.00101 0.00072 -0.00029 1.89662 A20 2.01115 0.00019 -0.00357 0.00221 -0.00135 2.00980 A21 1.89635 -0.00001 0.00102 -0.00043 0.00058 1.89693 A22 1.89442 -0.00007 0.00168 -0.00173 -0.00006 1.89436 A23 1.84739 0.00005 -0.00028 0.00084 0.00056 1.84795 A24 1.91064 -0.00011 0.00238 -0.00167 0.00071 1.91135 A25 1.99185 0.00035 0.00196 -0.00095 0.00102 1.99287 A26 1.89198 -0.00002 0.00094 -0.00065 0.00027 1.89225 A27 1.90786 -0.00012 -0.00137 0.00099 -0.00039 1.90747 A28 1.89869 -0.00004 0.00127 -0.00103 0.00023 1.89892 A29 1.91321 -0.00014 0.00157 -0.00131 0.00025 1.91346 A30 1.85519 -0.00006 -0.00486 0.00328 -0.00158 1.85361 D1 1.38725 -0.00002 -0.01423 0.00861 -0.00561 1.38163 D2 -2.85973 0.00002 -0.01555 0.00995 -0.00560 -2.86534 D3 -0.72747 0.00018 -0.01156 0.00750 -0.00406 -0.73154 D4 -1.75607 -0.00013 -0.01276 0.00631 -0.00645 -1.76252 D5 0.28013 -0.00009 -0.01408 0.00764 -0.00644 0.27369 D6 2.41239 0.00006 -0.01009 0.00519 -0.00490 2.40749 D7 -0.02566 0.00000 0.00748 -0.00481 0.00266 -0.02300 D8 3.13483 -0.00008 0.00393 -0.00381 0.00012 3.13495 D9 3.11777 0.00013 0.00591 -0.00235 0.00355 3.12133 D10 -0.00492 0.00004 0.00237 -0.00135 0.00102 -0.00390 D11 0.80996 0.00005 -0.02263 0.01493 -0.00769 0.80227 D12 -1.30873 -0.00011 -0.02623 0.01736 -0.00886 -1.31759 D13 2.95925 0.00003 -0.02024 0.01330 -0.00693 2.95233 D14 -1.29727 0.00015 -0.01946 0.01319 -0.00627 -1.30354 D15 2.86723 -0.00002 -0.02306 0.01562 -0.00745 2.85978 D16 0.85202 0.00013 -0.01707 0.01156 -0.00551 0.84651 D17 2.95787 0.00010 -0.02013 0.01368 -0.00645 2.95142 D18 0.83918 -0.00006 -0.02373 0.01611 -0.00762 0.83156 D19 -1.17602 0.00008 -0.01774 0.01205 -0.00569 -1.18171 D20 2.81819 -0.00007 0.02735 -0.01781 0.00954 2.82773 D21 -1.44681 -0.00006 0.02945 -0.01865 0.01081 -1.43600 D22 0.66838 -0.00010 0.02803 -0.01800 0.01003 0.67841 D23 -0.34106 0.00000 0.03062 -0.01872 0.01190 -0.32917 D24 1.67712 0.00002 0.03273 -0.01956 0.01317 1.69029 D25 -2.49087 -0.00002 0.03131 -0.01892 0.01239 -2.47848 D26 1.61999 -0.00007 -0.06127 0.03857 -0.02269 1.59730 D27 -0.50995 -0.00007 -0.06021 0.03875 -0.02146 -0.53141 D28 -2.66070 -0.00005 -0.06159 0.03971 -0.02189 -2.68258 D29 -0.54270 -0.00009 -0.06057 0.03773 -0.02284 -0.56554 D30 -2.67264 -0.00008 -0.05951 0.03791 -0.02160 -2.69424 D31 1.45980 -0.00006 -0.06090 0.03887 -0.02203 1.43777 D32 -2.55982 0.00001 -0.06184 0.03901 -0.02282 -2.58264 D33 1.59343 0.00002 -0.06078 0.03920 -0.02158 1.57185 D34 -0.55732 0.00003 -0.06216 0.04015 -0.02201 -0.57933 D35 -0.20463 -0.00014 0.05643 -0.03678 0.01966 -0.18497 D36 1.91034 0.00004 0.05986 -0.03901 0.02086 1.93120 D37 -2.35102 -0.00013 0.05562 -0.03639 0.01924 -2.33178 D38 -2.33591 -0.00013 0.05893 -0.03791 0.02102 -2.31489 D39 -0.22094 0.00004 0.06236 -0.04014 0.02222 -0.19872 D40 1.80089 -0.00012 0.05812 -0.03752 0.02060 1.82149 D41 1.93851 -0.00010 0.05706 -0.03706 0.02001 1.95852 D42 -2.22970 0.00007 0.06050 -0.03929 0.02121 -2.20849 D43 -0.20787 -0.00009 0.05626 -0.03667 0.01959 -0.18828 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.036166 0.001800 NO RMS Displacement 0.009951 0.001200 NO Predicted change in Energy=-1.089292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679834 1.302249 -0.145567 2 6 0 -1.411862 0.084022 0.333607 3 6 0 0.656643 1.301600 -0.179825 4 6 0 1.426802 0.101486 0.285549 5 1 0 -1.392210 0.061404 1.443586 6 1 0 -2.479552 0.120823 0.046384 7 1 0 2.464257 0.128822 -0.096786 8 1 0 1.507898 0.150109 1.392644 9 1 0 1.242065 2.149370 -0.521699 10 1 0 -1.283155 2.149385 -0.452709 11 6 0 0.768159 -1.232429 -0.118507 12 1 0 1.182131 -1.550654 -1.094579 13 6 0 -0.769193 -1.197977 -0.225931 14 1 0 -1.054931 -1.296311 -1.291863 15 1 0 1.070610 -2.011279 0.607084 16 1 0 -1.197119 -2.075975 0.290211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499849 0.000000 3 C 1.336916 2.454551 0.000000 4 C 2.462845 2.839124 1.499996 0.000000 5 H 2.138359 1.110383 2.893328 3.047865 0.000000 6 H 2.161388 1.106261 3.358738 3.913716 1.771445 7 H 3.356280 3.900198 2.156332 1.106002 4.153267 8 H 2.911990 3.106594 2.126787 1.111126 2.901911 9 H 2.133726 3.469948 1.085501 2.208983 3.893758 10 H 1.084423 2.213726 2.134484 3.476029 2.822675 11 C 2.919248 2.586492 2.537222 1.541558 2.963331 12 H 3.536466 3.382407 3.041095 2.166607 3.958313 13 C 2.503112 1.539359 2.878023 2.602423 2.182081 14 H 2.864822 2.162145 3.303824 3.255927 3.072430 15 H 3.822303 3.260022 3.430125 2.166572 3.325843 16 H 3.445269 2.171080 3.881414 3.409739 2.436539 6 7 8 9 10 6 H 0.000000 7 H 4.945888 0.000000 8 H 4.208685 1.770163 0.000000 9 H 4.276465 2.399358 2.780723 0.000000 10 H 2.407390 4.272289 3.897744 2.526162 0.000000 11 C 3.522230 2.174908 2.177660 3.438563 3.969414 12 H 4.183724 2.336681 3.030676 3.744591 4.492206 13 C 2.176859 3.497466 3.101977 3.916295 3.394174 14 H 2.414274 3.980439 3.983315 4.212132 3.553743 15 H 4.178982 2.649097 2.340924 4.314458 4.896376 16 H 2.555388 4.291453 3.672591 4.945943 4.291038 11 12 13 14 15 11 C 0.000000 12 H 1.106958 0.000000 13 C 1.541485 2.164854 0.000000 14 H 2.168986 2.260101 1.107938 0.000000 15 H 1.106601 1.766428 2.177211 2.938554 0.000000 16 H 2.177369 2.802576 1.104719 1.769478 2.290674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881951 1.175285 -0.146603 2 6 0 -1.406788 -0.144888 0.334269 3 6 0 0.436978 1.390976 -0.181935 4 6 0 1.391569 0.331858 0.283913 5 1 0 -1.383017 -0.162884 1.444251 6 1 0 -2.466537 -0.281720 0.047870 7 1 0 2.410665 0.526397 -0.099281 8 1 0 1.464438 0.394107 1.390897 9 1 0 0.877207 2.321987 -0.525051 10 1 0 -1.614657 1.913256 -0.454031 11 6 0 0.957307 -1.091506 -0.118399 12 1 0 1.416706 -1.339517 -1.094513 13 6 0 -0.565411 -1.306506 -0.224618 14 1 0 -0.832148 -1.450899 -1.290230 15 1 0 1.382328 -1.810370 0.607657 16 1 0 -0.845215 -2.241669 0.292667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6203012 4.5851882 2.5739194 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 146.4295371632 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000136 -0.000010 0.005885 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.180963691841E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000457289 0.000176436 0.000159514 2 6 -0.000467908 -0.000604317 -0.000135322 3 6 0.000899061 0.000288677 -0.000143041 4 6 -0.000474165 -0.000280877 -0.000250037 5 1 0.000120281 -0.000015504 -0.000114495 6 1 0.000069188 0.000043453 0.000135121 7 1 0.000271082 -0.000007066 -0.000031277 8 1 0.000071093 -0.000041615 0.000160258 9 1 -0.000206246 -0.000098685 0.000039791 10 1 0.000021030 -0.000063588 -0.000101957 11 6 -0.000603828 -0.000019271 0.000441002 12 1 0.000023129 -0.000083654 -0.000124958 13 6 0.000997204 0.000864444 0.000036667 14 1 -0.000037345 -0.000094401 0.000108106 15 1 -0.000080492 0.000204040 -0.000143431 16 1 -0.000144794 -0.000268073 -0.000035944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997204 RMS 0.000319028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674585 RMS 0.000138784 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 8.49D-07 DEPred=-1.09D-06 R=-7.79D-01 Trust test=-7.79D-01 RLast= 9.83D-02 DXMaxT set to 1.15D-01 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00566 0.01303 0.01406 0.01892 Eigenvalues --- 0.02794 0.02906 0.03592 0.04498 0.04678 Eigenvalues --- 0.04905 0.05586 0.05838 0.07924 0.08574 Eigenvalues --- 0.08689 0.09179 0.09588 0.10043 0.11820 Eigenvalues --- 0.12535 0.15918 0.16005 0.19800 0.20585 Eigenvalues --- 0.21921 0.27089 0.28290 0.30228 0.31653 Eigenvalues --- 0.31983 0.32352 0.32392 0.32519 0.32609 Eigenvalues --- 0.32906 0.34256 0.35424 0.35619 0.38474 Eigenvalues --- 0.42167 0.66461 Eigenvalue 1 is 7.90D-05 Eigenvector: D39 D32 D26 D38 D42 1 0.22841 -0.22443 -0.22254 0.22113 0.22064 D29 D34 D36 D40 D28 1 -0.22046 -0.21958 0.21806 0.21788 -0.21769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.23851644D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.12651 -0.91115 0.00000 10.25626 -8.21860 Iteration 1 RMS(Cart)= 0.00829526 RMS(Int)= 0.00007733 Iteration 2 RMS(Cart)= 0.00004742 RMS(Int)= 0.00006745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83430 0.00020 -0.00105 0.00076 -0.00025 2.83406 R2 2.52641 0.00058 -0.00119 0.00115 0.00002 2.52642 R3 2.04926 -0.00003 -0.00081 0.00082 0.00001 2.04927 R4 2.09832 -0.00011 0.00030 -0.00068 -0.00038 2.09794 R5 2.09053 -0.00010 -0.00113 0.00134 0.00021 2.09074 R6 2.90897 -0.00033 -0.00032 -0.00008 -0.00037 2.90859 R7 2.83458 0.00007 -0.00112 0.00147 0.00036 2.83494 R8 2.05130 -0.00020 -0.00143 0.00188 0.00044 2.05174 R9 2.09004 0.00026 -0.00040 0.00015 -0.00025 2.08979 R10 2.09972 0.00016 -0.00008 -0.00009 -0.00017 2.09955 R11 2.91312 -0.00022 -0.00041 0.00075 0.00028 2.91340 R12 2.09185 0.00014 0.00008 -0.00147 -0.00139 2.09046 R13 2.91298 -0.00067 -0.00056 0.00000 -0.00061 2.91238 R14 2.09117 -0.00026 -0.00113 0.00001 -0.00112 2.09005 R15 2.09370 -0.00009 -0.00058 -0.00099 -0.00157 2.09213 R16 2.08762 0.00025 0.00013 -0.00216 -0.00203 2.08559 A1 2.08944 -0.00003 -0.00111 0.00149 0.00031 2.08975 A2 2.04143 0.00002 0.00063 -0.00081 -0.00016 2.04128 A3 2.15231 0.00001 0.00050 -0.00069 -0.00016 2.15215 A4 1.90421 0.00004 -0.00144 0.00148 0.00004 1.90425 A5 1.94023 0.00002 -0.00052 0.00059 0.00011 1.94033 A6 1.93537 -0.00012 0.00085 -0.00168 -0.00091 1.93445 A7 1.85178 -0.00001 0.00013 -0.00020 -0.00008 1.85170 A8 1.91665 -0.00006 -0.00050 0.00093 0.00044 1.91710 A9 1.91374 0.00015 0.00144 -0.00101 0.00045 1.91419 A10 2.10100 -0.00021 -0.00375 0.00541 0.00155 2.10255 A11 2.14936 -0.00002 0.00063 -0.00129 -0.00061 2.14876 A12 2.03271 0.00022 0.00314 -0.00417 -0.00098 2.03174 A13 1.93328 -0.00001 0.00098 -0.00203 -0.00098 1.93230 A14 1.88766 0.00007 0.00190 -0.00272 -0.00075 1.88691 A15 1.97319 -0.00001 -0.00540 0.00744 0.00179 1.97498 A16 1.84928 -0.00003 -0.00038 -0.00024 -0.00065 1.84862 A17 1.90875 0.00004 0.00203 -0.00171 0.00044 1.90918 A18 1.90732 -0.00006 0.00120 -0.00125 -0.00002 1.90730 A19 1.89662 -0.00004 -0.00065 0.00075 0.00020 1.89681 A20 2.00980 0.00014 -0.00228 0.00358 0.00096 2.01076 A21 1.89693 -0.00002 0.00057 -0.00103 -0.00035 1.89658 A22 1.89436 -0.00004 0.00147 -0.00122 0.00035 1.89470 A23 1.84795 0.00002 -0.00045 -0.00067 -0.00117 1.84678 A24 1.91135 -0.00007 0.00146 -0.00173 -0.00017 1.91118 A25 1.99287 0.00025 0.00089 -0.00130 -0.00064 1.99223 A26 1.89225 -0.00002 0.00082 -0.00055 0.00034 1.89259 A27 1.90747 -0.00008 -0.00101 0.00127 0.00032 1.90779 A28 1.89892 -0.00003 0.00095 -0.00065 0.00034 1.89926 A29 1.91346 -0.00010 0.00103 -0.00107 0.00005 1.91351 A30 1.85361 -0.00004 -0.00295 0.00259 -0.00039 1.85323 D1 1.38163 0.00000 -0.00922 0.01216 0.00294 1.38458 D2 -2.86534 0.00001 -0.01024 0.01316 0.00293 -2.86240 D3 -0.73154 0.00013 -0.00818 0.01110 0.00294 -0.72859 D4 -1.76252 -0.00008 -0.00634 0.00804 0.00168 -1.76084 D5 0.27369 -0.00007 -0.00736 0.00904 0.00168 0.27537 D6 2.40749 0.00005 -0.00530 0.00698 0.00169 2.40918 D7 -0.02300 -0.00001 0.00505 -0.00860 -0.00357 -0.02657 D8 3.13495 -0.00006 0.00428 -0.00508 -0.00083 3.13412 D9 3.12133 0.00008 0.00197 -0.00421 -0.00223 3.11910 D10 -0.00390 0.00003 0.00121 -0.00068 0.00051 -0.00339 D11 0.80227 0.00003 -0.01429 0.02296 0.00863 0.81090 D12 -1.31759 -0.00008 -0.01668 0.02506 0.00837 -1.30922 D13 2.95233 0.00002 -0.01308 0.02161 0.00848 2.96081 D14 -1.30354 0.00011 -0.01269 0.02158 0.00888 -1.29466 D15 2.85978 -0.00001 -0.01508 0.02369 0.00862 2.86841 D16 0.84651 0.00010 -0.01149 0.02023 0.00873 0.85524 D17 2.95142 0.00007 -0.01339 0.02187 0.00846 2.95988 D18 0.83156 -0.00004 -0.01579 0.02398 0.00820 0.83976 D19 -1.18171 0.00006 -0.01219 0.02052 0.00831 -1.17340 D20 2.82773 -0.00004 0.01786 -0.02313 -0.00533 2.82240 D21 -1.43600 -0.00004 0.01902 -0.02609 -0.00708 -1.44308 D22 0.67841 -0.00007 0.01840 -0.02480 -0.00647 0.67194 D23 -0.32917 0.00001 0.01854 -0.02640 -0.00789 -0.33706 D24 1.69029 0.00000 0.01970 -0.02937 -0.00964 1.68065 D25 -2.47848 -0.00003 0.01908 -0.02807 -0.00903 -2.48752 D26 1.59730 -0.00003 -0.03939 0.05810 0.01870 1.61599 D27 -0.53141 -0.00004 -0.03922 0.05664 0.01743 -0.51397 D28 -2.68258 -0.00003 -0.03996 0.05717 0.01724 -2.66534 D29 -0.56554 -0.00004 -0.03835 0.05673 0.01837 -0.54717 D30 -2.69424 -0.00005 -0.03818 0.05527 0.01710 -2.67714 D31 1.43777 -0.00004 -0.03892 0.05580 0.01691 1.45468 D32 -2.58264 0.00002 -0.03970 0.05866 0.01892 -2.56372 D33 1.57185 0.00001 -0.03953 0.05720 0.01765 1.58950 D34 -0.57933 0.00001 -0.04027 0.05773 0.01746 -0.56187 D35 -0.18497 -0.00009 0.03670 -0.05473 -0.01803 -0.20301 D36 1.93120 0.00003 0.03903 -0.05678 -0.01778 1.91342 D37 -2.33178 -0.00009 0.03661 -0.05464 -0.01803 -2.34981 D38 -2.31489 -0.00010 0.03800 -0.05724 -0.01922 -2.33411 D39 -0.19872 0.00003 0.04033 -0.05930 -0.01897 -0.21768 D40 1.82149 -0.00009 0.03791 -0.05716 -0.01921 1.80228 D41 1.95852 -0.00006 0.03695 -0.05485 -0.01793 1.94059 D42 -2.20849 0.00006 0.03928 -0.05691 -0.01768 -2.22617 D43 -0.18828 -0.00006 0.03685 -0.05477 -0.01793 -0.20621 Item Value Threshold Converged? Maximum Force 0.000675 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.029611 0.001800 NO RMS Displacement 0.008295 0.001200 NO Predicted change in Energy=-5.427711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681393 1.302416 -0.141908 2 6 0 -1.412606 0.082592 0.334030 3 6 0 0.654977 1.301546 -0.180393 4 6 0 1.428458 0.101812 0.281038 5 1 0 -1.392239 0.056605 1.443722 6 1 0 -2.480625 0.119778 0.047654 7 1 0 2.462492 0.128960 -0.110091 8 1 0 1.519572 0.154063 1.387097 9 1 0 1.239116 2.150922 -0.521224 10 1 0 -1.285325 2.150745 -0.444538 11 6 0 0.767236 -1.234070 -0.112734 12 1 0 1.186564 -1.564963 -1.081446 13 6 0 -0.768971 -1.196540 -0.230393 14 1 0 -1.047710 -1.287030 -1.298007 15 1 0 1.062492 -2.005522 0.622753 16 1 0 -1.201333 -2.076666 0.276041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499719 0.000000 3 C 1.336925 2.454665 0.000000 4 C 2.464104 2.841623 1.500184 0.000000 5 H 2.138123 1.110183 2.894602 3.051263 0.000000 6 H 2.161435 1.106372 3.358658 3.916085 1.771322 7 H 3.355894 3.900741 2.155693 1.105868 4.156744 8 H 2.915617 3.116364 2.126327 1.111034 2.913992 9 H 2.133588 3.470025 1.085736 2.208693 3.895023 10 H 1.084427 2.213510 2.134405 3.476954 2.821769 11 C 2.921154 2.585519 2.539002 1.541705 2.958332 12 H 3.548783 3.387284 3.051451 2.166337 3.956788 13 C 2.502056 1.539162 2.875859 2.603070 2.182085 14 H 2.859368 2.161610 3.293772 3.248642 3.072642 15 H 3.816843 3.251106 3.427508 2.166000 3.309389 16 H 3.444302 2.170344 3.881564 3.414908 2.439419 6 7 8 9 10 6 H 0.000000 7 H 4.945642 0.000000 8 H 4.218633 1.769548 0.000000 9 H 4.276171 2.398752 2.776290 0.000000 10 H 2.407452 4.271487 3.899882 2.525605 0.000000 11 C 3.522390 2.175259 2.177709 3.442050 3.972415 12 H 4.190643 2.332573 3.026491 3.758246 4.508035 13 C 2.177100 3.494821 3.110921 3.914396 3.393641 14 H 2.417262 3.967076 3.984654 4.201486 3.550095 15 H 4.171488 2.655763 2.336011 4.314615 4.891412 16 H 2.552080 4.293891 3.689705 4.946102 4.289207 11 12 13 14 15 11 C 0.000000 12 H 1.106222 0.000000 13 C 1.541163 2.164288 0.000000 14 H 2.168342 2.261885 1.107106 0.000000 15 H 1.106008 1.764590 2.176365 2.942533 0.000000 16 H 2.176322 2.794041 1.103646 1.767697 2.291326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896760 1.165024 -0.143421 2 6 0 -1.405261 -0.162471 0.334429 3 6 0 0.419516 1.395752 -0.182783 4 6 0 1.389445 0.348831 0.279549 5 1 0 -1.380206 -0.183125 1.444137 6 1 0 -2.463687 -0.311331 0.048711 7 1 0 2.402948 0.554300 -0.112291 8 1 0 1.470613 0.417489 1.385485 9 1 0 0.847440 2.333086 -0.524995 10 1 0 -1.638726 1.895449 -0.446651 11 6 0 0.969605 -1.081940 -0.112220 12 1 0 1.439510 -1.336373 -1.080817 13 6 0 -0.549906 -1.311398 -0.228913 14 1 0 -0.809215 -1.450188 -1.296237 15 1 0 1.394434 -1.789603 0.623979 16 1 0 -0.822947 -2.252498 0.278838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6221015 4.5834087 2.5725874 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 146.4295683480 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000051 -0.000018 -0.005866 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.181536156424E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345927 0.000163776 0.000031268 2 6 -0.000553054 -0.000514978 -0.000089969 3 6 0.000955658 0.000339951 0.000009626 4 6 -0.000688548 -0.000096982 -0.000365084 5 1 0.000113690 -0.000050040 -0.000012916 6 1 0.000123329 0.000030573 0.000127925 7 1 0.000337618 -0.000064900 -0.000097776 8 1 0.000041536 -0.000053073 0.000220205 9 1 -0.000249834 -0.000169230 0.000034959 10 1 0.000026122 -0.000048473 -0.000112743 11 6 -0.000494762 0.000222812 0.000592032 12 1 0.000119739 -0.000158943 -0.000499973 13 6 0.001120913 0.001218105 0.000126906 14 1 -0.000144772 -0.000074252 -0.000346389 15 1 -0.000012025 -0.000016600 0.000140767 16 1 -0.000349684 -0.000727746 0.000241163 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218105 RMS 0.000389360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828011 RMS 0.000165571 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.72D-06 DEPred=-5.43D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 1.9327D-01 2.5009D-01 Trust test= 1.05D+00 RLast= 8.34D-02 DXMaxT set to 1.93D-01 ITU= 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00526 0.01306 0.01403 0.01891 Eigenvalues --- 0.02786 0.02911 0.03591 0.04429 0.04657 Eigenvalues --- 0.04923 0.05554 0.05839 0.07954 0.08578 Eigenvalues --- 0.08680 0.09177 0.09623 0.10043 0.11824 Eigenvalues --- 0.12540 0.15903 0.16004 0.19822 0.20573 Eigenvalues --- 0.21940 0.27128 0.28288 0.30320 0.31896 Eigenvalues --- 0.32051 0.32349 0.32401 0.32524 0.32612 Eigenvalues --- 0.32910 0.34169 0.35342 0.35714 0.37723 Eigenvalues --- 0.48450 0.67542 Eigenvalue 1 is 1.73D-05 Eigenvector: D39 D38 D32 D40 D26 1 0.22884 0.22360 -0.22319 0.22095 -0.22075 D42 D36 D29 D34 D33 1 0.22012 0.21873 -0.21788 -0.21747 -0.21542 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.33988681D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14192 0.61110 -0.75302 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06123124 RMS(Int)= 0.00212414 Iteration 2 RMS(Cart)= 0.00258503 RMS(Int)= 0.00056156 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00056156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83406 0.00028 0.00043 -0.00223 -0.00145 2.83261 R2 2.52642 0.00051 0.00046 -0.00146 -0.00054 2.52589 R3 2.04927 -0.00002 -0.00016 0.00066 0.00050 2.04977 R4 2.09794 -0.00001 0.00012 -0.00166 -0.00155 2.09640 R5 2.09074 -0.00015 -0.00041 0.00161 0.00120 2.09194 R6 2.90859 -0.00023 -0.00032 -0.00204 -0.00225 2.90634 R7 2.83494 -0.00005 0.00000 -0.00018 -0.00005 2.83489 R8 2.05174 -0.00028 -0.00066 0.00304 0.00238 2.05412 R9 2.08979 0.00035 0.00035 -0.00034 0.00001 2.08980 R10 2.09955 0.00022 0.00026 -0.00045 -0.00019 2.09937 R11 2.91340 -0.00022 -0.00045 0.00130 0.00038 2.91378 R12 2.09046 0.00053 0.00077 -0.00388 -0.00311 2.08734 R13 2.91238 -0.00049 -0.00083 -0.00154 -0.00287 2.90950 R14 2.09005 0.00010 -0.00007 -0.00128 -0.00136 2.08870 R15 2.09213 0.00038 0.00042 -0.00324 -0.00282 2.08931 R16 2.08559 0.00083 0.00121 -0.00581 -0.00461 2.08098 A1 2.08975 -0.00001 -0.00046 0.00284 0.00182 2.09157 A2 2.04128 0.00003 0.00026 -0.00123 -0.00069 2.04058 A3 2.15215 -0.00001 0.00020 -0.00162 -0.00115 2.15100 A4 1.90425 0.00006 -0.00052 0.00379 0.00333 1.90758 A5 1.94033 0.00003 0.00034 -0.00047 0.00025 1.94059 A6 1.93445 -0.00013 -0.00005 -0.00728 -0.00808 1.92637 A7 1.85170 -0.00001 0.00010 0.00047 0.00047 1.85217 A8 1.91710 -0.00006 -0.00064 0.00429 0.00378 1.92088 A9 1.91419 0.00013 0.00075 -0.00030 0.00074 1.91493 A10 2.10255 -0.00020 -0.00174 0.01269 0.01019 2.11274 A11 2.14876 -0.00002 0.00026 -0.00402 -0.00341 2.14535 A12 2.03174 0.00022 0.00151 -0.00889 -0.00705 2.02469 A13 1.93230 -0.00001 0.00090 -0.00681 -0.00539 1.92691 A14 1.88691 0.00005 0.00084 -0.00698 -0.00549 1.88142 A15 1.97498 0.00009 -0.00173 0.01784 0.01414 1.98912 A16 1.84862 0.00000 -0.00022 -0.00167 -0.00217 1.84645 A17 1.90918 -0.00005 0.00029 -0.00175 -0.00063 1.90855 A18 1.90730 -0.00009 0.00002 -0.00194 -0.00162 1.90568 A19 1.89681 -0.00004 -0.00019 0.00219 0.00279 1.89961 A20 2.01076 0.00009 -0.00088 0.00638 0.00267 2.01343 A21 1.89658 0.00001 0.00039 -0.00231 -0.00099 1.89559 A22 1.89470 -0.00005 0.00000 -0.00112 -0.00022 1.89449 A23 1.84678 0.00005 0.00025 -0.00305 -0.00322 1.84357 A24 1.91118 -0.00006 0.00051 -0.00283 -0.00153 1.90965 A25 1.99223 0.00020 0.00068 -0.00658 -0.00801 1.98423 A26 1.89259 -0.00001 0.00025 0.00046 0.00139 1.89399 A27 1.90779 -0.00007 -0.00025 0.00315 0.00348 1.91127 A28 1.89926 -0.00002 0.00022 0.00126 0.00192 1.90119 A29 1.91351 -0.00008 0.00020 -0.00126 -0.00025 1.91326 A30 1.85323 -0.00003 -0.00125 0.00372 0.00215 1.85538 D1 1.38458 -0.00003 -0.00381 0.02253 0.01871 1.40329 D2 -2.86240 0.00001 -0.00380 0.02513 0.02146 -2.84094 D3 -0.72859 0.00009 -0.00264 0.01933 0.01697 -0.71162 D4 -1.76084 -0.00009 -0.00462 0.01926 0.01449 -1.74635 D5 0.27537 -0.00005 -0.00461 0.02186 0.01724 0.29261 D6 2.40918 0.00004 -0.00345 0.01606 0.01275 2.42193 D7 -0.02657 0.00003 0.00149 -0.02038 -0.01893 -0.04550 D8 3.13412 -0.00005 -0.00003 -0.00567 -0.00596 3.12816 D9 3.11910 0.00009 0.00236 -0.01689 -0.01443 3.10466 D10 -0.00339 0.00001 0.00084 -0.00218 -0.00146 -0.00486 D11 0.81090 0.00003 -0.00457 0.06926 0.06426 0.87517 D12 -1.30922 -0.00007 -0.00549 0.07169 0.06610 -1.24312 D13 2.96081 0.00001 -0.00401 0.06533 0.06090 3.02171 D14 -1.29466 0.00009 -0.00346 0.06641 0.06285 -1.23182 D15 2.86841 -0.00001 -0.00438 0.06883 0.06468 2.93309 D16 0.85524 0.00007 -0.00291 0.06248 0.05948 0.91472 D17 2.95988 0.00006 -0.00366 0.06354 0.05967 3.01954 D18 0.83976 -0.00004 -0.00458 0.06596 0.06150 0.90126 D19 -1.17340 0.00004 -0.00310 0.05961 0.05630 -1.11710 D20 2.82240 -0.00007 0.00643 -0.05417 -0.04823 2.77417 D21 -1.44308 -0.00005 0.00714 -0.06389 -0.05683 -1.49991 D22 0.67194 -0.00007 0.00664 -0.05977 -0.05367 0.61828 D23 -0.33706 0.00000 0.00784 -0.06789 -0.06032 -0.39738 D24 1.68065 0.00003 0.00855 -0.07762 -0.06892 1.61172 D25 -2.48752 0.00000 0.00805 -0.07350 -0.06576 -2.55327 D26 1.61599 -0.00006 -0.01444 0.14883 0.13421 1.75021 D27 -0.51397 -0.00003 -0.01368 0.14419 0.13048 -0.38349 D28 -2.66534 -0.00002 -0.01403 0.14517 0.13137 -2.53397 D29 -0.54717 -0.00008 -0.01459 0.14629 0.13157 -0.41560 D30 -2.67714 -0.00005 -0.01384 0.14165 0.12784 -2.54930 D31 1.45468 -0.00003 -0.01419 0.14263 0.12872 1.58340 D32 -2.56372 -0.00001 -0.01450 0.15034 0.13542 -2.42830 D33 1.58950 0.00002 -0.01375 0.14570 0.13169 1.72118 D34 -0.56187 0.00004 -0.01409 0.14668 0.13257 -0.42930 D35 -0.20301 -0.00011 0.01224 -0.14612 -0.13390 -0.33690 D36 1.91342 -0.00001 0.01319 -0.14902 -0.13606 1.77736 D37 -2.34981 -0.00010 0.01193 -0.14456 -0.13254 -2.48235 D38 -2.33411 -0.00009 0.01310 -0.15254 -0.13923 -2.47334 D39 -0.21768 0.00001 0.01404 -0.15544 -0.14140 -0.35908 D40 1.80228 -0.00008 0.01278 -0.15098 -0.13788 1.66440 D41 1.94059 -0.00009 0.01252 -0.14678 -0.13448 1.80611 D42 -2.22617 0.00001 0.01346 -0.14967 -0.13664 -2.36281 D43 -0.20621 -0.00008 0.01221 -0.14522 -0.13312 -0.33933 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.219856 0.001800 NO RMS Displacement 0.061102 0.001200 NO Predicted change in Energy=-3.689925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691785 1.302511 -0.116263 2 6 0 -1.416880 0.071750 0.337965 3 6 0 0.643231 1.301642 -0.182168 4 6 0 1.438372 0.104186 0.247167 5 1 0 -1.393232 0.020229 1.445880 6 1 0 -2.486370 0.110046 0.054786 7 1 0 2.444580 0.124993 -0.211168 8 1 0 1.603623 0.181425 1.343025 9 1 0 1.218775 2.161288 -0.515812 10 1 0 -1.299865 2.159411 -0.385550 11 6 0 0.760540 -1.244092 -0.069324 12 1 0 1.214548 -1.665584 -0.983822 13 6 0 -0.765804 -1.185550 -0.262573 14 1 0 -0.991774 -1.215341 -1.344439 15 1 0 1.001404 -1.958311 0.739096 16 1 0 -1.228656 -2.083955 0.174802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498952 0.000000 3 C 1.336641 2.455041 0.000000 4 C 2.470957 2.856879 1.500160 0.000000 5 H 2.139291 1.109365 2.905123 3.076027 0.000000 6 H 2.161427 1.107008 3.357149 3.929459 1.771486 7 H 3.351468 3.900673 2.151791 1.105874 4.181576 8 H 2.941981 3.185218 2.122135 1.110936 3.002949 9 H 2.132457 3.470126 1.086995 2.205000 3.905758 10 H 1.084691 2.212576 2.133718 3.481698 2.817615 11 C 2.932002 2.576525 2.550933 1.541906 2.921144 12 H 3.632678 3.419044 3.126258 2.167376 3.942833 13 C 2.493458 1.537969 2.859715 2.604160 2.183204 14 H 2.817443 2.160509 3.218590 3.190606 3.077934 15 H 3.772464 3.182789 3.406510 2.164908 3.185662 16 H 3.441090 2.170049 3.885056 3.450541 2.463801 6 7 8 9 10 6 H 0.000000 7 H 4.938140 0.000000 8 H 4.288671 1.768024 0.000000 9 H 4.273321 2.396227 2.742853 0.000000 10 H 2.408648 4.264990 3.915437 2.522007 0.000000 11 C 3.520159 2.174971 2.176606 3.464959 3.991128 12 H 4.234190 2.305675 2.996171 3.855386 4.616361 13 C 2.177070 3.467958 3.171869 3.899231 3.389559 14 H 2.438913 3.858669 3.988672 4.120044 3.521837 15 H 4.112292 2.706642 2.303447 4.311976 4.849361 16 H 2.531776 4.303613 3.810315 4.948631 4.280797 11 12 13 14 15 11 C 0.000000 12 H 1.104575 0.000000 13 C 1.539643 2.161580 0.000000 14 H 2.167337 2.280487 1.105614 0.000000 15 H 1.105290 1.760558 2.173367 2.977563 0.000000 16 H 2.172986 2.736181 1.101208 1.765983 2.303776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976555 1.104900 -0.120955 2 6 0 -1.392459 -0.260928 0.335548 3 6 0 0.321301 1.417934 -0.185677 4 6 0 1.375182 0.442007 0.247198 5 1 0 -1.358926 -0.303119 1.443603 6 1 0 -2.440549 -0.475861 0.051334 7 1 0 2.348914 0.697944 -0.210295 8 1 0 1.516076 0.558245 1.343016 9 1 0 0.678970 2.388136 -0.520849 10 1 0 -1.768747 1.794162 -0.392809 11 6 0 1.033949 -1.028540 -0.066695 12 1 0 1.575654 -1.333333 -0.979790 13 6 0 -0.463067 -1.331065 -0.261432 14 1 0 -0.674157 -1.415439 -1.343423 15 1 0 1.434902 -1.664369 0.743628 16 1 0 -0.702236 -2.312215 0.177662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6365149 4.5730180 2.5668988 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 146.4292734669 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999483 -0.000047 0.000070 -0.032152 Ang= -3.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.189446734527E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227898 0.000470250 -0.000175595 2 6 -0.001387793 -0.000476329 -0.000155383 3 6 0.001356536 0.000882041 0.000425585 4 6 -0.000781968 0.000276000 -0.000756027 5 1 0.000145248 -0.000142269 0.000225565 6 1 0.000337699 0.000077150 0.000239279 7 1 0.000504152 -0.000132929 -0.000268512 8 1 0.000092544 -0.000085980 0.000421968 9 1 -0.000479599 -0.000383438 0.000024867 10 1 0.000077678 -0.000089491 -0.000223095 11 6 -0.000390419 0.000297239 0.000994832 12 1 0.000452453 -0.000450376 -0.001228349 13 6 0.001550349 0.001882182 0.000399150 14 1 -0.000374461 -0.000040331 -0.001213008 15 1 0.000026886 -0.000282669 0.000710051 16 1 -0.000901407 -0.001801049 0.000578671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882182 RMS 0.000701634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078068 RMS 0.000359297 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -7.91D-05 DEPred=-3.69D-05 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 3.2504D-01 1.8524D+00 Trust test= 2.14D+00 RLast= 6.17D-01 DXMaxT set to 3.25D-01 ITU= 1 1 -1 -1 1 1 1 1 0 Eigenvalues --- -0.00023 0.00388 0.01282 0.01382 0.01882 Eigenvalues --- 0.02768 0.02876 0.03531 0.04359 0.04597 Eigenvalues --- 0.04848 0.05481 0.05852 0.07895 0.08502 Eigenvalues --- 0.08683 0.09115 0.09690 0.10040 0.11834 Eigenvalues --- 0.12549 0.15845 0.16003 0.19703 0.20476 Eigenvalues --- 0.21917 0.27128 0.28167 0.30126 0.30765 Eigenvalues --- 0.31939 0.32072 0.32367 0.32474 0.32526 Eigenvalues --- 0.32614 0.32913 0.34278 0.35498 0.35702 Eigenvalues --- 0.40787 0.64569 Use linear search instead of GDIIS. RFO step: Lambda=-3.84635991D-04 EMin=-2.29419536D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09181755 RMS(Int)= 0.00966071 Iteration 2 RMS(Cart)= 0.00967561 RMS(Int)= 0.00154674 Iteration 3 RMS(Cart)= 0.00007640 RMS(Int)= 0.00154521 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83261 0.00082 0.00000 0.00180 0.00287 2.83548 R2 2.52589 0.00068 0.00000 0.00045 0.00173 2.52762 R3 2.04977 -0.00006 0.00000 0.00015 0.00015 2.04992 R4 2.09640 0.00023 0.00000 -0.00107 -0.00107 2.09533 R5 2.09194 -0.00038 0.00000 -0.00088 -0.00088 2.09106 R6 2.90634 0.00026 0.00000 -0.00206 -0.00176 2.90458 R7 2.83489 0.00005 0.00000 -0.00042 -0.00012 2.83477 R8 2.05412 -0.00056 0.00000 0.00052 0.00052 2.05464 R9 2.08980 0.00057 0.00000 0.00276 0.00276 2.09256 R10 2.09937 0.00042 0.00000 0.00206 0.00206 2.10142 R11 2.91378 0.00021 0.00000 0.00189 0.00054 2.91432 R12 2.08734 0.00137 0.00000 0.00305 0.00305 2.09039 R13 2.90950 0.00010 0.00000 -0.00517 -0.00657 2.90293 R14 2.08870 0.00071 0.00000 0.00216 0.00216 2.09086 R15 2.08931 0.00126 0.00000 0.00328 0.00328 2.09259 R16 2.08098 0.00208 0.00000 0.00466 0.00466 2.08564 A1 2.09157 0.00008 0.00000 0.00490 0.00342 2.09499 A2 2.04058 0.00003 0.00000 -0.00136 -0.00066 2.03993 A3 2.15100 -0.00011 0.00000 -0.00364 -0.00294 2.14806 A4 1.90758 0.00007 0.00000 0.00573 0.00586 1.91344 A5 1.94059 0.00005 0.00000 0.00091 0.00197 1.94256 A6 1.92637 -0.00017 0.00000 -0.01497 -0.01691 1.90946 A7 1.85217 -0.00002 0.00000 0.00106 0.00077 1.85294 A8 1.92088 -0.00011 0.00000 0.00291 0.00323 1.92411 A9 1.91493 0.00018 0.00000 0.00516 0.00590 1.92083 A10 2.11274 -0.00022 0.00000 0.01531 0.01318 2.12592 A11 2.14535 -0.00010 0.00000 -0.00725 -0.00616 2.13919 A12 2.02469 0.00033 0.00000 -0.00802 -0.00696 2.01773 A13 1.92691 0.00001 0.00000 -0.00595 -0.00451 1.92240 A14 1.88142 0.00000 0.00000 -0.00880 -0.00680 1.87462 A15 1.98912 0.00026 0.00000 0.02414 0.01849 2.00761 A16 1.84645 0.00005 0.00000 -0.00385 -0.00461 1.84184 A17 1.90855 -0.00014 0.00000 -0.00172 0.00053 1.90908 A18 1.90568 -0.00019 0.00000 -0.00599 -0.00506 1.90062 A19 1.89961 -0.00007 0.00000 0.00359 0.00592 1.90553 A20 2.01343 0.00002 0.00000 0.00019 -0.00756 2.00588 A21 1.89559 0.00005 0.00000 0.00086 0.00323 1.89882 A22 1.89449 -0.00007 0.00000 -0.00301 -0.00040 1.89408 A23 1.84357 0.00012 0.00000 -0.00047 -0.00162 1.84195 A24 1.90965 -0.00003 0.00000 -0.00119 0.00089 1.91055 A25 1.98423 0.00014 0.00000 -0.01446 -0.02007 1.96416 A26 1.89399 -0.00001 0.00000 0.00342 0.00509 1.89907 A27 1.91127 -0.00005 0.00000 0.00685 0.00853 1.91980 A28 1.90119 0.00000 0.00000 0.00543 0.00663 1.90781 A29 1.91326 -0.00002 0.00000 -0.00054 0.00165 1.91491 A30 1.85538 -0.00007 0.00000 0.00026 -0.00062 1.85476 D1 1.40329 -0.00010 0.00000 0.02354 0.02350 1.42679 D2 -2.84094 -0.00005 0.00000 0.02887 0.02923 -2.81171 D3 -0.71162 0.00009 0.00000 0.02573 0.02645 -0.68517 D4 -1.74635 -0.00017 0.00000 0.01072 0.01033 -1.73602 D5 0.29261 -0.00012 0.00000 0.01606 0.01605 0.30866 D6 2.42193 0.00003 0.00000 0.01291 0.01327 2.43520 D7 -0.04550 0.00012 0.00000 -0.01716 -0.01722 -0.06272 D8 3.12816 -0.00009 0.00000 -0.01888 -0.01957 3.10860 D9 3.10466 0.00019 0.00000 -0.00351 -0.00321 3.10146 D10 -0.00486 -0.00002 0.00000 -0.00523 -0.00555 -0.01041 D11 0.87517 -0.00005 0.00000 0.09858 0.09737 0.97254 D12 -1.24312 -0.00013 0.00000 0.09873 0.09852 -1.14459 D13 3.02171 -0.00002 0.00000 0.09282 0.09172 3.11343 D14 -1.23182 0.00004 0.00000 0.09922 0.09888 -1.13293 D15 2.93309 -0.00004 0.00000 0.09937 0.10003 3.03312 D16 0.91472 0.00007 0.00000 0.09345 0.09323 1.00795 D17 3.01954 0.00002 0.00000 0.09322 0.09255 3.11209 D18 0.90126 -0.00006 0.00000 0.09337 0.09370 0.99496 D19 -1.11710 0.00005 0.00000 0.08746 0.08690 -1.03021 D20 2.77417 -0.00017 0.00000 -0.09346 -0.09477 2.67940 D21 -1.49991 -0.00011 0.00000 -0.10613 -0.10635 -1.60626 D22 0.61828 -0.00018 0.00000 -0.10442 -0.10575 0.51253 D23 -0.39738 0.00002 0.00000 -0.09187 -0.09259 -0.48997 D24 1.61172 0.00008 0.00000 -0.10454 -0.10417 1.50755 D25 -2.55327 0.00001 0.00000 -0.10283 -0.10358 -2.65685 D26 1.75021 -0.00006 0.00000 0.21888 0.21829 1.96850 D27 -0.38349 0.00007 0.00000 0.21991 0.21957 -0.16393 D28 -2.53397 0.00007 0.00000 0.22067 0.22124 -2.31273 D29 -0.41560 -0.00015 0.00000 0.21053 0.21022 -0.20538 D30 -2.54930 -0.00002 0.00000 0.21156 0.21150 -2.33780 D31 1.58340 -0.00002 0.00000 0.21232 0.21317 1.79657 D32 -2.42830 -0.00003 0.00000 0.21939 0.21822 -2.21009 D33 1.72118 0.00010 0.00000 0.22042 0.21949 1.94067 D34 -0.42930 0.00010 0.00000 0.22118 0.22116 -0.20814 D35 -0.33690 -0.00018 0.00000 -0.21758 -0.21718 -0.55408 D36 1.77736 -0.00011 0.00000 -0.21892 -0.21930 1.55806 D37 -2.48235 -0.00020 0.00000 -0.21585 -0.21536 -2.69771 D38 -2.47334 -0.00005 0.00000 -0.22008 -0.21933 -2.69267 D39 -0.35908 0.00002 0.00000 -0.22142 -0.22145 -0.58053 D40 1.66440 -0.00007 0.00000 -0.21834 -0.21752 1.44688 D41 1.80611 -0.00014 0.00000 -0.21725 -0.21766 1.58845 D42 -2.36281 -0.00007 0.00000 -0.21859 -0.21978 -2.58260 D43 -0.33933 -0.00016 0.00000 -0.21551 -0.21585 -0.55518 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.331384 0.001800 NO RMS Displacement 0.098652 0.001200 NO Predicted change in Energy=-3.749220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705818 1.301111 -0.073378 2 6 0 -1.424589 0.051648 0.343313 3 6 0 0.627782 1.303627 -0.176156 4 6 0 1.451330 0.104850 0.191253 5 1 0 -1.396180 -0.043779 1.447633 6 1 0 -2.494804 0.091773 0.064986 7 1 0 2.402335 0.107098 -0.375998 8 1 0 1.741355 0.215071 1.259119 9 1 0 1.187922 2.176243 -0.503174 10 1 0 -1.318567 2.167425 -0.298696 11 6 0 0.746224 -1.253710 0.002851 12 1 0 1.244776 -1.812031 -0.811628 13 6 0 -0.754529 -1.165966 -0.313127 14 1 0 -0.894750 -1.102610 -1.409736 15 1 0 0.896113 -1.862568 0.914457 16 1 0 -1.257895 -2.093536 0.009881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500473 0.000000 3 C 1.337557 2.459579 0.000000 4 C 2.480798 2.880428 1.500096 0.000000 5 H 2.144482 1.108799 2.923801 3.115910 0.000000 6 H 2.163819 1.106543 3.358167 3.948176 1.771175 7 H 3.343331 3.894333 2.149572 1.107334 4.216291 8 H 2.990600 3.299789 2.117785 1.112025 3.153833 9 H 2.129984 3.472126 1.087270 2.200518 3.925777 10 H 1.084772 2.213578 2.132941 3.488064 2.818708 11 C 2.939616 2.555837 2.566329 1.542192 2.853282 12 H 3.747196 3.454374 3.239110 2.173217 3.899439 13 C 2.479177 1.537035 2.833449 2.595224 2.184329 14 H 2.756704 2.164768 3.103192 3.086295 3.088221 15 H 3.681150 3.062039 3.359498 2.168415 2.974370 16 H 3.440254 2.177333 3.889872 3.493666 2.507540 6 7 8 9 10 6 H 0.000000 7 H 4.916978 0.000000 8 H 4.402976 1.766964 0.000000 9 H 4.269694 2.402568 2.694097 0.000000 10 H 2.413323 4.253943 3.949885 2.514831 0.000000 11 C 3.509765 2.176701 2.173893 3.495101 4.007300 12 H 4.286885 2.283149 2.940021 4.000588 4.761291 13 C 2.180237 3.404473 3.257093 3.870348 3.380805 14 H 2.482243 3.660980 3.975942 3.988766 3.479534 15 H 4.004918 2.795275 2.269319 4.290317 4.755774 16 H 2.511685 4.288237 3.985694 4.947349 4.272551 11 12 13 14 15 11 C 0.000000 12 H 1.106189 0.000000 13 C 1.536165 2.159427 0.000000 14 H 2.170491 2.332077 1.107351 0.000000 15 H 1.106436 1.761672 2.171828 3.030940 0.000000 16 H 2.172982 2.649054 1.103675 1.768932 2.347627 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 -1.024409 1.067225 -0.084104 2 6 0 -1.383285 -0.328485 0.333773 3 6 0 0.260016 1.427653 -0.181075 4 6 0 1.373398 0.494950 0.194070 5 1 0 -1.335953 -0.410384 1.438530 6 1 0 -2.423506 -0.577914 0.050645 7 1 0 2.291748 0.751342 -0.369035 8 1 0 1.617678 0.681335 1.262802 9 1 0 0.566855 2.417950 -0.508666 10 1 0 -1.846169 1.736616 -0.315089 11 6 0 1.060092 -1.003486 0.007300 12 1 0 1.694460 -1.409130 -0.803060 13 6 0 -0.407437 -1.322777 -0.315520 14 1 0 -0.553896 -1.301788 -1.412943 15 1 0 1.363335 -1.547731 0.921653 16 1 0 -0.644807 -2.350768 0.008500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6569367 4.5629208 2.5662122 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 146.4389139946 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.001123 0.000641 -0.018143 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.226446030314E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470200 -0.000072051 -0.000155591 2 6 -0.001050907 0.000263872 -0.000762083 3 6 -0.000281009 0.000330490 0.000365065 4 6 0.000598818 0.000385844 -0.000314922 5 1 0.000098960 -0.000048943 0.000187640 6 1 0.000403536 0.000144608 0.000109426 7 1 -0.000203866 0.000012003 -0.000413580 8 1 0.000296964 -0.000102173 0.000123944 9 1 -0.000257451 -0.000112754 0.000348215 10 1 0.000049242 -0.000080258 0.000012268 11 6 0.000233921 -0.000429009 0.000249612 12 1 0.000462415 -0.000144675 -0.000359721 13 6 0.000058354 0.000159417 0.000437640 14 1 -0.000135371 0.000080401 -0.000362867 15 1 -0.000310769 0.000252441 0.000418133 16 1 -0.000433037 -0.000639213 0.000116819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050907 RMS 0.000344585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768908 RMS 0.000205740 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.70D-04 DEPred=-3.75D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 5.4664D-01 3.0001D+00 Trust test= 9.87D-01 RLast= 1.00D+00 DXMaxT set to 5.47D-01 ITU= 1 1 1 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00068 0.00097 0.01266 0.01363 0.01873 Eigenvalues --- 0.02765 0.02920 0.03366 0.04373 0.04558 Eigenvalues --- 0.04827 0.05421 0.05880 0.07733 0.08311 Eigenvalues --- 0.08580 0.08982 0.09785 0.09989 0.11806 Eigenvalues --- 0.12527 0.15835 0.15998 0.19551 0.20151 Eigenvalues --- 0.21639 0.26942 0.27854 0.28834 0.30545 Eigenvalues --- 0.31997 0.32072 0.32363 0.32435 0.32517 Eigenvalues --- 0.32613 0.32909 0.34539 0.35499 0.35768 Eigenvalues --- 0.42214 0.64074 RFO step: Lambda=-1.15145915D-03 EMin=-6.79032739D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10336072 RMS(Int)= 0.01491050 Iteration 2 RMS(Cart)= 0.01401036 RMS(Int)= 0.00162887 Iteration 3 RMS(Cart)= 0.00017664 RMS(Int)= 0.00161990 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00161990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83548 0.00004 0.00000 -0.01031 -0.00931 2.82618 R2 2.52762 -0.00025 0.00000 -0.01347 -0.01346 2.51416 R3 2.04992 -0.00009 0.00000 0.00232 0.00232 2.05224 R4 2.09533 0.00019 0.00000 0.00086 0.00086 2.09618 R5 2.09106 -0.00041 0.00000 0.00219 0.00219 2.09325 R6 2.90458 0.00024 0.00000 0.01013 0.01097 2.91555 R7 2.83477 0.00018 0.00000 -0.00035 -0.00132 2.83345 R8 2.05464 -0.00033 0.00000 0.00842 0.00842 2.06306 R9 2.09256 0.00004 0.00000 -0.00809 -0.00809 2.08447 R10 2.10142 0.00019 0.00000 -0.00365 -0.00365 2.09777 R11 2.91432 0.00051 0.00000 0.01010 0.00910 2.92342 R12 2.09039 0.00055 0.00000 -0.00714 -0.00714 2.08325 R13 2.90293 0.00075 0.00000 0.02715 0.02727 2.93020 R14 2.09086 0.00016 0.00000 0.00446 0.00446 2.09532 R15 2.09259 0.00038 0.00000 -0.00208 -0.00208 2.09051 R16 2.08564 0.00077 0.00000 -0.01241 -0.01241 2.07323 A1 2.09499 0.00025 0.00000 0.02757 0.02403 2.11903 A2 2.03993 -0.00013 0.00000 -0.01552 -0.01397 2.02596 A3 2.14806 -0.00012 0.00000 -0.01146 -0.00989 2.13816 A4 1.91344 -0.00011 0.00000 -0.00643 -0.00604 1.90740 A5 1.94256 0.00001 0.00000 -0.00885 -0.00823 1.93433 A6 1.90946 0.00002 0.00000 0.03281 0.03111 1.94058 A7 1.85294 0.00003 0.00000 -0.00210 -0.00243 1.85050 A8 1.92411 -0.00010 0.00000 -0.00733 -0.00762 1.91649 A9 1.92083 0.00015 0.00000 -0.00960 -0.00843 1.91241 A10 2.12592 0.00019 0.00000 0.04052 0.03517 2.16109 A11 2.13919 -0.00022 0.00000 -0.01084 -0.00824 2.13094 A12 2.01773 0.00003 0.00000 -0.02920 -0.02660 1.99112 A13 1.92240 0.00005 0.00000 -0.01772 -0.01555 1.90684 A14 1.87462 0.00005 0.00000 -0.00312 -0.00066 1.87396 A15 2.00761 -0.00010 0.00000 0.01452 0.00713 2.01473 A16 1.84184 0.00005 0.00000 0.01654 0.01562 1.85746 A17 1.90908 0.00008 0.00000 -0.00656 -0.00417 1.90491 A18 1.90062 -0.00011 0.00000 -0.00294 -0.00117 1.89945 A19 1.90553 -0.00011 0.00000 -0.00579 -0.00394 1.90159 A20 2.00588 -0.00004 0.00000 0.01641 0.01031 2.01619 A21 1.89882 -0.00006 0.00000 -0.01238 -0.01067 1.88815 A22 1.89408 0.00006 0.00000 0.00623 0.00827 1.90235 A23 1.84195 0.00015 0.00000 0.01692 0.01608 1.85803 A24 1.91055 0.00002 0.00000 -0.02103 -0.01938 1.89116 A25 1.96416 0.00000 0.00000 0.00369 -0.00038 1.96378 A26 1.89907 -0.00009 0.00000 -0.01273 -0.01177 1.88730 A27 1.91980 0.00000 0.00000 -0.00230 -0.00094 1.91887 A28 1.90781 -0.00007 0.00000 -0.01370 -0.01273 1.89509 A29 1.91491 0.00018 0.00000 -0.00082 0.00053 1.91545 A30 1.85476 -0.00003 0.00000 0.02699 0.02643 1.88119 D1 1.42679 -0.00006 0.00000 0.10415 0.10446 1.53125 D2 -2.81171 -0.00009 0.00000 0.09226 0.09293 -2.71878 D3 -0.68517 0.00012 0.00000 0.09661 0.09800 -0.58717 D4 -1.73602 -0.00004 0.00000 0.13454 0.13461 -1.60142 D5 0.30866 -0.00007 0.00000 0.12265 0.12308 0.43174 D6 2.43520 0.00014 0.00000 0.12700 0.12815 2.56336 D7 -0.06272 0.00007 0.00000 0.03579 0.03677 -0.02595 D8 3.10860 0.00002 0.00000 0.01558 0.01564 3.12424 D9 3.10146 0.00005 0.00000 0.00345 0.00468 3.10613 D10 -0.01041 -0.00001 0.00000 -0.01676 -0.01645 -0.02686 D11 0.97254 -0.00032 0.00000 -0.07750 -0.07809 0.89445 D12 -1.14459 -0.00018 0.00000 -0.05378 -0.05389 -1.19848 D13 3.11343 -0.00009 0.00000 -0.07764 -0.07834 3.03508 D14 -1.13293 -0.00014 0.00000 -0.08584 -0.08570 -1.21864 D15 3.03312 0.00001 0.00000 -0.06212 -0.06150 2.97162 D16 1.00795 0.00010 0.00000 -0.08599 -0.08596 0.92200 D17 3.11209 -0.00020 0.00000 -0.07319 -0.07337 3.03873 D18 0.99496 -0.00006 0.00000 -0.04947 -0.04917 0.94579 D19 -1.03021 0.00003 0.00000 -0.07333 -0.07362 -1.10383 D20 2.67940 -0.00023 0.00000 -0.21926 -0.22051 2.45890 D21 -1.60626 -0.00012 0.00000 -0.21048 -0.21039 -1.81666 D22 0.51253 -0.00029 0.00000 -0.20709 -0.20772 0.30481 D23 -0.48997 -0.00018 0.00000 -0.20017 -0.20070 -0.69068 D24 1.50755 -0.00007 0.00000 -0.19140 -0.19059 1.31696 D25 -2.65685 -0.00025 0.00000 -0.18801 -0.18792 -2.84476 D26 1.96850 0.00021 0.00000 0.23812 0.23753 2.20602 D27 -0.16393 0.00024 0.00000 0.22287 0.22238 0.05846 D28 -2.31273 0.00029 0.00000 0.24841 0.24874 -2.06400 D29 -0.20538 0.00016 0.00000 0.25619 0.25630 0.05092 D30 -2.33780 0.00019 0.00000 0.24094 0.24115 -2.09665 D31 1.79657 0.00024 0.00000 0.26649 0.26751 2.06408 D32 -2.21009 0.00012 0.00000 0.24167 0.24061 -1.96948 D33 1.94067 0.00015 0.00000 0.22642 0.22547 2.16614 D34 -0.20814 0.00020 0.00000 0.25196 0.25182 0.04369 D35 -0.55408 0.00009 0.00000 -0.08605 -0.08556 -0.63964 D36 1.55806 -0.00007 0.00000 -0.10927 -0.10928 1.44878 D37 -2.69771 -0.00004 0.00000 -0.08506 -0.08448 -2.78219 D38 -2.69267 0.00021 0.00000 -0.09466 -0.09413 -2.78680 D39 -0.58053 0.00005 0.00000 -0.11788 -0.11785 -0.69838 D40 1.44688 0.00007 0.00000 -0.09368 -0.09305 1.35383 D41 1.58845 -0.00001 0.00000 -0.10695 -0.10725 1.48120 D42 -2.58260 -0.00017 0.00000 -0.13017 -0.13097 -2.71357 D43 -0.55518 -0.00014 0.00000 -0.10596 -0.10618 -0.66136 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.449061 0.001800 NO RMS Displacement 0.111191 0.001200 NO Predicted change in Energy=-1.046373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704640 1.300719 -0.021290 2 6 0 -1.455961 0.045333 0.288848 3 6 0 0.622766 1.310302 -0.110485 4 6 0 1.483220 0.103576 0.116738 5 1 0 -1.537164 -0.070727 1.389018 6 1 0 -2.495198 0.104487 -0.089951 7 1 0 2.309832 0.103501 -0.613631 8 1 0 1.949332 0.212745 1.118299 9 1 0 1.181371 2.216693 -0.351889 10 1 0 -1.305289 2.194997 -0.158685 11 6 0 0.749761 -1.257015 0.052955 12 1 0 1.267344 -1.909273 -0.669523 13 6 0 -0.754573 -1.188282 -0.316634 14 1 0 -0.844730 -1.129771 -1.417648 15 1 0 0.844072 -1.747672 1.042800 16 1 0 -1.259436 -2.104965 0.012677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495547 0.000000 3 C 1.330434 2.465911 0.000000 4 C 2.497786 2.944791 1.499399 0.000000 5 H 2.136102 1.109252 2.970025 3.282041 0.000000 6 H 2.154480 1.107701 3.343069 3.983783 1.770841 7 H 3.297156 3.872860 2.134412 1.103054 4.340546 8 H 3.086408 3.508851 2.115258 1.110091 3.508461 9 H 2.122579 3.475754 1.091724 2.185404 3.956448 10 H 1.085997 2.200918 2.121887 3.496524 2.753662 11 C 2.943263 2.572346 2.575646 1.547008 2.902132 12 H 3.822692 3.486452 3.330716 2.171720 3.934858 13 C 2.506959 1.542841 2.860503 2.620004 2.184176 14 H 2.806549 2.160231 3.133077 3.048743 3.078703 15 H 3.580989 3.012218 3.275705 2.166383 2.932967 16 H 3.450744 2.176850 3.901525 3.522874 2.471755 6 7 8 9 10 6 H 0.000000 7 H 4.833483 0.000000 8 H 4.607107 1.772421 0.000000 9 H 4.248198 2.409879 2.601352 0.000000 10 H 2.406417 4.201241 4.019025 2.494248 0.000000 11 C 3.521913 2.174663 2.175803 3.523753 4.022985 12 H 4.306723 2.267413 2.857337 4.139068 4.870773 13 C 2.180003 3.338785 3.366453 3.917011 3.431444 14 H 2.451574 3.481187 4.005016 4.054596 3.584854 15 H 3.983006 2.884278 2.251784 4.216055 4.648435 16 H 2.533638 4.243731 4.109789 4.976663 4.303619 11 12 13 14 15 11 C 0.000000 12 H 1.102410 0.000000 13 C 1.550594 2.175433 0.000000 14 H 2.172848 2.372377 1.106248 0.000000 15 H 1.108798 1.771250 2.171783 3.047566 0.000000 16 H 2.181173 2.624559 1.097106 1.780116 2.369295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873349 1.195655 -0.055340 2 6 0 -1.445651 -0.146297 0.273744 3 6 0 0.440534 1.387768 -0.138164 4 6 0 1.458265 0.316182 0.115066 5 1 0 -1.518096 -0.253537 1.375420 6 1 0 -2.480232 -0.238428 -0.111169 7 1 0 2.282272 0.418212 -0.611108 8 1 0 1.897341 0.506194 1.116770 9 1 0 0.869859 2.358600 -0.393166 10 1 0 -1.591140 1.995452 -0.211832 11 6 0 0.920995 -1.133903 0.072284 12 1 0 1.529318 -1.720390 -0.635730 13 6 0 -0.575575 -1.280917 -0.305880 14 1 0 -0.664847 -1.254449 -1.408202 15 1 0 1.075108 -1.589610 1.071290 16 1 0 -0.950901 -2.252969 0.037462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6379008 4.5242112 2.5140423 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 146.1080645593 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997831 0.004117 0.001831 0.065679 Ang= 7.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.256920652242E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005588591 0.000377329 0.001024252 2 6 -0.000766032 -0.005510819 0.000068955 3 6 0.008842653 0.001652348 -0.001936481 4 6 -0.005785806 -0.002560851 -0.000608343 5 1 0.000115371 0.000030739 0.000385027 6 1 0.000399569 -0.000199554 0.000158446 7 1 0.002085377 -0.000081610 -0.001393278 8 1 0.001246135 -0.000547468 0.000184616 9 1 -0.001081082 -0.000304261 0.000667693 10 1 -0.000368304 0.000424782 -0.000546611 11 6 -0.006935464 0.002848412 0.003980561 12 1 -0.000148603 -0.001131144 -0.000630727 13 6 0.009608937 0.009038120 0.000339216 14 1 -0.000511313 -0.001366135 -0.000575507 15 1 -0.000126684 -0.000102987 -0.001120547 16 1 -0.000986164 -0.002566900 0.000002730 ------------------------------------------------------------------- Cartesian Forces: Max 0.009608937 RMS 0.003090809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007702032 RMS 0.001397670 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.05D-04 DEPred=-1.05D-03 R= 2.91D-01 Trust test= 2.91D-01 RLast= 1.01D+00 DXMaxT set to 5.47D-01 ITU= 0 1 1 1 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00339 0.01273 0.01355 0.01890 Eigenvalues --- 0.02815 0.02934 0.03760 0.04351 0.04785 Eigenvalues --- 0.05190 0.05641 0.05945 0.07809 0.08278 Eigenvalues --- 0.08737 0.09232 0.09902 0.10047 0.11903 Eigenvalues --- 0.12545 0.15915 0.16001 0.20092 0.20184 Eigenvalues --- 0.21903 0.27240 0.28120 0.30731 0.31466 Eigenvalues --- 0.32081 0.32358 0.32365 0.32517 0.32598 Eigenvalues --- 0.32904 0.34078 0.35014 0.35525 0.36520 Eigenvalues --- 0.51170 0.70661 RFO step: Lambda=-8.23149990D-04 EMin= 8.59331366D-05 Quartic linear search produced a step of -0.10188. Iteration 1 RMS(Cart)= 0.05879928 RMS(Int)= 0.00193332 Iteration 2 RMS(Cart)= 0.00243132 RMS(Int)= 0.00043698 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00043697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82618 0.00130 0.00095 0.00176 0.00313 2.82931 R2 2.51416 0.00618 0.00137 0.00132 0.00312 2.51728 R3 2.05224 0.00062 -0.00024 0.00033 0.00010 2.05234 R4 2.09618 0.00037 -0.00009 0.00068 0.00059 2.09677 R5 2.09325 -0.00044 -0.00022 -0.00276 -0.00298 2.09027 R6 2.91555 -0.00344 -0.00112 -0.00140 -0.00241 2.91313 R7 2.83345 -0.00024 0.00013 -0.00086 -0.00068 2.83277 R8 2.06306 -0.00095 -0.00086 -0.00077 -0.00163 2.06143 R9 2.08447 0.00249 0.00082 0.00218 0.00301 2.08748 R10 2.09777 0.00064 0.00037 0.00176 0.00213 2.09990 R11 2.92342 -0.00254 -0.00093 -0.00057 -0.00196 2.92146 R12 2.08325 0.00101 0.00073 0.00301 0.00374 2.08699 R13 2.93020 -0.00770 -0.00278 -0.00508 -0.00832 2.92187 R14 2.09532 -0.00097 -0.00045 0.00053 0.00007 2.09540 R15 2.09051 0.00054 0.00021 0.00236 0.00257 2.09308 R16 2.07323 0.00260 0.00126 0.00505 0.00631 2.07954 A1 2.11903 -0.00099 -0.00245 0.00658 0.00387 2.12290 A2 2.02596 0.00051 0.00142 -0.00312 -0.00156 2.02440 A3 2.13816 0.00049 0.00101 -0.00343 -0.00228 2.13588 A4 1.90740 0.00043 0.00062 -0.00197 -0.00144 1.90596 A5 1.93433 -0.00002 0.00084 0.00068 0.00182 1.93615 A6 1.94058 -0.00059 -0.00317 -0.00263 -0.00617 1.93441 A7 1.85050 -0.00004 0.00025 0.00048 0.00069 1.85120 A8 1.91649 -0.00012 0.00078 -0.00355 -0.00266 1.91384 A9 1.91241 0.00036 0.00086 0.00704 0.00798 1.92039 A10 2.16109 -0.00245 -0.00358 0.00801 0.00377 2.16486 A11 2.13094 0.00047 0.00084 -0.00512 -0.00396 2.12699 A12 1.99112 0.00198 0.00271 -0.00282 0.00021 1.99134 A13 1.90684 -0.00024 0.00158 -0.00193 0.00012 1.90696 A14 1.87396 0.00055 0.00007 0.00096 0.00164 1.87560 A15 2.01473 0.00051 -0.00073 0.00153 -0.00094 2.01380 A16 1.85746 -0.00032 -0.00159 -0.00121 -0.00301 1.85444 A17 1.90491 0.00001 0.00042 0.00440 0.00542 1.91033 A18 1.89945 -0.00058 0.00012 -0.00408 -0.00358 1.89587 A19 1.90159 -0.00042 0.00040 -0.00075 0.00031 1.90190 A20 2.01619 0.00126 -0.00105 -0.01063 -0.01393 2.00225 A21 1.88815 0.00047 0.00109 0.00639 0.00814 1.89630 A22 1.90235 -0.00095 -0.00084 0.00025 0.00014 1.90249 A23 1.85803 -0.00001 -0.00164 0.00396 0.00198 1.86001 A24 1.89116 -0.00043 0.00197 0.00196 0.00455 1.89571 A25 1.96378 0.00175 0.00004 -0.01218 -0.01353 1.95025 A26 1.88730 0.00057 0.00120 0.00615 0.00777 1.89507 A27 1.91887 -0.00084 0.00010 0.00238 0.00290 1.92176 A28 1.89509 0.00000 0.00130 0.00486 0.00643 1.90151 A29 1.91545 -0.00118 -0.00005 0.00198 0.00250 1.91795 A30 1.88119 -0.00035 -0.00269 -0.00276 -0.00568 1.87551 D1 1.53125 0.00043 -0.01064 0.03248 0.02174 1.55299 D2 -2.71878 0.00063 -0.00947 0.03228 0.02278 -2.69600 D3 -0.58717 0.00066 -0.00999 0.03994 0.02995 -0.55722 D4 -1.60142 -0.00006 -0.01371 0.02787 0.01406 -1.58735 D5 0.43174 0.00013 -0.01254 0.02767 0.01510 0.44684 D6 2.56336 0.00017 -0.01306 0.03532 0.02227 2.58563 D7 -0.02595 0.00008 -0.00375 0.00628 0.00252 -0.02343 D8 3.12424 -0.00007 -0.00159 -0.00398 -0.00564 3.11860 D9 3.10613 0.00060 -0.00048 0.01120 0.01069 3.11683 D10 -0.02686 0.00045 0.00168 0.00094 0.00254 -0.02432 D11 0.89445 0.00117 0.00796 0.02309 0.03064 0.92508 D12 -1.19848 -0.00030 0.00549 0.02044 0.02587 -1.17261 D13 3.03508 0.00026 0.00798 0.01887 0.02656 3.06164 D14 -1.21864 0.00109 0.00873 0.02965 0.03818 -1.18045 D15 2.97162 -0.00038 0.00627 0.02701 0.03342 3.00504 D16 0.92200 0.00018 0.00876 0.02543 0.03411 0.95610 D17 3.03873 0.00100 0.00747 0.02705 0.03427 3.07300 D18 0.94579 -0.00047 0.00501 0.02441 0.02951 0.97530 D19 -1.10383 0.00009 0.00750 0.02283 0.03020 -1.07363 D20 2.45890 -0.00019 0.02247 -0.10834 -0.08616 2.37274 D21 -1.81666 -0.00039 0.02144 -0.11023 -0.08877 -1.90542 D22 0.30481 -0.00039 0.02116 -0.11377 -0.09276 0.21205 D23 -0.69068 -0.00006 0.02045 -0.09884 -0.07859 -0.76927 D24 1.31696 -0.00026 0.01942 -0.10073 -0.08120 1.23576 D25 -2.84476 -0.00026 0.01915 -0.10427 -0.08519 -2.92996 D26 2.20602 -0.00041 -0.02420 0.15927 0.13485 2.34087 D27 0.05846 0.00026 -0.02266 0.16718 0.14433 0.20278 D28 -2.06400 -0.00039 -0.02534 0.16698 0.14175 -1.92225 D29 0.05092 -0.00048 -0.02611 0.15719 0.13103 0.18195 D30 -2.09665 0.00020 -0.02457 0.16510 0.14051 -1.95614 D31 2.06408 -0.00046 -0.02725 0.16489 0.13794 2.20202 D32 -1.96948 0.00021 -0.02451 0.15847 0.13365 -1.83583 D33 2.16614 0.00089 -0.02297 0.16638 0.14312 2.30927 D34 0.04369 0.00024 -0.02566 0.16618 0.14055 0.18424 D35 -0.63964 -0.00184 0.00872 -0.12805 -0.11916 -0.75880 D36 1.44878 -0.00003 0.01113 -0.12471 -0.11366 1.33512 D37 -2.78219 -0.00112 0.00861 -0.12409 -0.11534 -2.89753 D38 -2.78680 -0.00144 0.00959 -0.11961 -0.10977 -2.89657 D39 -0.69838 0.00036 0.01201 -0.11627 -0.10427 -0.80265 D40 1.35383 -0.00072 0.00948 -0.11564 -0.10595 1.24788 D41 1.48120 -0.00070 0.01093 -0.12549 -0.11465 1.36655 D42 -2.71357 0.00111 0.01334 -0.12215 -0.10915 -2.82272 D43 -0.66136 0.00002 0.01082 -0.12152 -0.11083 -0.77218 Item Value Threshold Converged? Maximum Force 0.007702 0.000450 NO RMS Force 0.001398 0.000300 NO Maximum Displacement 0.220520 0.001800 NO RMS Displacement 0.058992 0.001200 NO Predicted change in Energy=-6.234284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707466 1.297566 0.007127 2 6 0 -1.461843 0.033569 0.280712 3 6 0 0.620661 1.310428 -0.094690 4 6 0 1.487178 0.099438 0.077840 5 1 0 -1.552444 -0.107247 1.377569 6 1 0 -2.496107 0.099036 -0.105971 7 1 0 2.253870 0.083698 -0.717256 8 1 0 2.036131 0.216075 1.036930 9 1 0 1.172571 2.225262 -0.314811 10 1 0 -1.307750 2.196174 -0.100884 11 6 0 0.739008 -1.253280 0.098510 12 1 0 1.272023 -1.968351 -0.552829 13 6 0 -0.741843 -1.179930 -0.340125 14 1 0 -0.786194 -1.090212 -1.443205 15 1 0 0.783706 -1.667543 1.126083 16 1 0 -1.260795 -2.110034 -0.063400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497205 0.000000 3 C 1.332085 2.471461 0.000000 4 C 2.501394 2.956725 1.499039 0.000000 5 H 2.136727 1.109565 2.983242 3.312298 0.000000 6 H 2.156039 1.106124 3.343925 3.987524 1.770295 7 H 3.281419 3.847724 2.135375 1.104645 4.348882 8 H 3.123690 3.583434 2.117010 1.111219 3.619177 9 H 2.121037 3.478262 1.090862 2.184555 3.966164 10 H 1.086049 2.201413 2.122110 3.498552 2.747990 11 C 2.933846 2.555959 2.573700 1.545972 2.863588 12 H 3.859812 3.489485 3.374101 2.172507 3.894581 13 C 2.501950 1.541564 2.849304 2.603845 2.181329 14 H 2.794843 2.165935 3.092055 2.982795 3.083849 15 H 3.502503 2.941245 3.222605 2.171614 2.820525 16 H 3.452953 2.180336 3.903897 3.528891 2.484472 6 7 8 9 10 6 H 0.000000 7 H 4.789173 0.000000 8 H 4.675585 1.772597 0.000000 9 H 4.245427 2.432584 2.570948 0.000000 10 H 2.410437 4.186598 4.049315 2.489699 0.000000 11 C 3.512341 2.178942 2.173053 3.529740 4.015932 12 H 4.321178 2.280781 2.807652 4.201540 4.919630 13 C 2.183580 3.273114 3.400330 3.906527 3.431554 14 H 2.475137 3.338720 3.977810 4.012780 3.588061 15 H 3.923764 2.937026 2.263743 4.169091 4.561572 16 H 2.531362 4.194384 4.182252 4.977878 4.306627 11 12 13 14 15 11 C 0.000000 12 H 1.104389 0.000000 13 C 1.546189 2.173134 0.000000 14 H 2.174792 2.408352 1.107610 0.000000 15 H 1.108836 1.774172 2.171366 3.065801 0.000000 16 H 2.181618 2.583561 1.100446 1.780209 2.406377 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850846 1.210949 -0.034458 2 6 0 -1.453039 -0.127864 0.259765 3 6 0 0.467374 1.379092 -0.126523 4 6 0 1.469340 0.282986 0.077761 5 1 0 -1.537243 -0.256643 1.358610 6 1 0 -2.483886 -0.193110 -0.135973 7 1 0 2.240376 0.342449 -0.711041 8 1 0 1.991070 0.482856 1.038311 9 1 0 0.909316 2.348337 -0.361531 10 1 0 -1.552141 2.029765 -0.165715 11 6 0 0.886325 -1.148185 0.121030 12 1 0 1.506660 -1.807828 -0.511213 13 6 0 -0.588366 -1.259559 -0.330172 14 1 0 -0.632050 -1.197626 -1.435187 15 1 0 0.969507 -1.533769 1.157333 16 1 0 -0.996340 -2.238936 -0.038007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6548357 4.5276346 2.5218566 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 146.1804436975 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000118 0.001377 0.009844 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.348447526804E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004325752 -0.000069397 0.000581944 2 6 0.000388265 -0.004230628 0.000245071 3 6 0.006165217 0.001353561 -0.001799013 4 6 -0.004130669 -0.002532852 0.000831827 5 1 -0.000206942 0.000162269 0.000367041 6 1 0.000097619 -0.000247760 -0.000283595 7 1 0.001046758 -0.000094795 -0.001325005 8 1 0.001227222 -0.000523484 -0.000382366 9 1 -0.000639478 0.000012966 0.000732545 10 1 -0.000338332 0.000446096 -0.000205544 11 6 -0.005062650 0.002287983 0.001755277 12 1 -0.000155080 -0.000800718 0.000298479 13 6 0.006734956 0.006353677 0.000496114 14 1 -0.000372221 -0.001028847 0.000182455 15 1 -0.000076354 0.000147786 -0.001221567 16 1 -0.000352560 -0.001235855 -0.000273661 ------------------------------------------------------------------- Cartesian Forces: Max 0.006734956 RMS 0.002217395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005929259 RMS 0.001061408 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.15D-04 DEPred=-6.23D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 9.1934D-01 1.7544D+00 Trust test= 1.47D+00 RLast= 5.85D-01 DXMaxT set to 9.19D-01 ITU= 1 0 1 1 1 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.91719 0.00001 0.00661 0.01271 0.01368 Eigenvalues --- 0.01893 0.02896 0.02942 0.04243 0.04394 Eigenvalues --- 0.04874 0.05403 0.05820 0.06693 0.07786 Eigenvalues --- 0.08207 0.09175 0.09444 0.09926 0.10214 Eigenvalues --- 0.11867 0.12495 0.15995 0.16056 0.19715 Eigenvalues --- 0.20036 0.22063 0.27281 0.28150 0.30847 Eigenvalues --- 0.31767 0.32111 0.32360 0.32379 0.32526 Eigenvalues --- 0.32612 0.32884 0.34586 0.35446 0.35787 Eigenvalues --- 0.42797 0.59650 RFO step: Lambda=-9.17258937D-01 EMin=-9.17193919D-01 I= 1 Eig= -9.17D-01 Dot1= -4.63D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.63D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.78D-06. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05854009 RMS(Int)= 0.01021609 Iteration 2 RMS(Cart)= 0.01538884 RMS(Int)= 0.00090749 Iteration 3 RMS(Cart)= 0.00006783 RMS(Int)= 0.00090592 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00090592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82931 0.00066 0.00000 0.09644 0.09511 2.92442 R2 2.51728 0.00457 0.00000 0.20609 0.20517 2.72245 R3 2.05234 0.00058 0.00000 0.00487 0.00487 2.05721 R4 2.09677 0.00036 0.00000 0.00385 0.00385 2.10063 R5 2.09027 -0.00001 0.00000 -0.06788 -0.06788 2.02239 R6 2.91313 -0.00291 0.00000 -0.09455 -0.09453 2.81860 R7 2.83277 0.00023 0.00000 -0.06999 -0.06954 2.76323 R8 2.06143 -0.00046 0.00000 -0.07767 -0.07767 1.98376 R9 2.08748 0.00168 0.00000 0.12377 0.12377 2.21125 R10 2.09990 0.00022 0.00000 0.06338 0.06338 2.16328 R11 2.92146 -0.00230 0.00000 -0.04398 -0.04271 2.87875 R12 2.08699 0.00027 0.00000 0.11772 0.11772 2.20471 R13 2.92187 -0.00593 0.00000 -0.29123 -0.29067 2.63121 R14 2.09540 -0.00119 0.00000 0.03209 0.03209 2.12749 R15 2.09308 -0.00025 0.00000 0.12188 0.12188 2.21496 R16 2.07954 0.00114 0.00000 0.22675 0.22675 2.30629 A1 2.12290 -0.00085 0.00000 -0.01950 -0.02146 2.10144 A2 2.02440 0.00041 0.00000 0.01344 0.01430 2.03870 A3 2.13588 0.00043 0.00000 0.00610 0.00693 2.14281 A4 1.90596 0.00026 0.00000 0.02601 0.02419 1.93015 A5 1.93615 -0.00002 0.00000 0.00210 0.00310 1.93925 A6 1.93441 -0.00031 0.00000 -0.04735 -0.04708 1.88732 A7 1.85120 -0.00001 0.00000 -0.00400 -0.00375 1.84744 A8 1.91384 0.00006 0.00000 -0.02712 -0.02741 1.88643 A9 1.92039 0.00005 0.00000 0.05193 0.05235 1.97274 A10 2.16486 -0.00191 0.00000 -0.08684 -0.08686 2.07800 A11 2.12699 0.00041 0.00000 0.00475 0.00476 2.13175 A12 1.99134 0.00150 0.00000 0.08209 0.08210 2.07343 A13 1.90696 -0.00025 0.00000 0.00800 0.00642 1.91338 A14 1.87560 0.00051 0.00000 0.00116 0.00135 1.87695 A15 2.01380 0.00041 0.00000 0.02097 0.02255 2.03634 A16 1.85444 -0.00025 0.00000 -0.01560 -0.01533 1.83911 A17 1.91033 -0.00010 0.00000 0.01393 0.01272 1.92305 A18 1.89587 -0.00036 0.00000 -0.03221 -0.03235 1.86352 A19 1.90190 -0.00025 0.00000 -0.02356 -0.02393 1.87797 A20 2.00225 0.00087 0.00000 0.04346 0.04415 2.04640 A21 1.89630 0.00026 0.00000 0.04824 0.04844 1.94474 A22 1.90249 -0.00061 0.00000 -0.06245 -0.06231 1.84018 A23 1.86001 -0.00012 0.00000 0.01418 0.01361 1.87361 A24 1.89571 -0.00021 0.00000 -0.02096 -0.02418 1.87153 A25 1.95025 0.00141 0.00000 0.04975 0.04859 1.99884 A26 1.89507 0.00040 0.00000 0.03878 0.03810 1.93317 A27 1.92176 -0.00070 0.00000 -0.02436 -0.02423 1.89753 A28 1.90151 -0.00003 0.00000 0.01037 0.00706 1.90857 A29 1.91795 -0.00089 0.00000 -0.04781 -0.04679 1.87115 A30 1.87551 -0.00023 0.00000 -0.02827 -0.02810 1.84740 D1 1.55299 0.00051 0.00000 -0.02208 -0.02252 1.53047 D2 -2.69600 0.00063 0.00000 -0.01008 -0.01040 -2.70640 D3 -0.55722 0.00047 0.00000 0.02470 0.02536 -0.53186 D4 -1.58735 0.00019 0.00000 -0.04627 -0.04630 -1.63365 D5 0.44684 0.00031 0.00000 -0.03427 -0.03418 0.41266 D6 2.58563 0.00015 0.00000 0.00051 0.00158 2.58721 D7 -0.02343 0.00013 0.00000 -0.00584 -0.00462 -0.02805 D8 3.11860 0.00006 0.00000 -0.01018 -0.00931 3.10930 D9 3.11683 0.00048 0.00000 0.01991 0.02062 3.13745 D10 -0.02432 0.00040 0.00000 0.01557 0.01594 -0.00838 D11 0.92508 0.00090 0.00000 0.04862 0.04869 0.97377 D12 -1.17261 -0.00021 0.00000 -0.02064 -0.02184 -1.19445 D13 3.06164 0.00024 0.00000 0.00458 0.00420 3.06584 D14 -1.18045 0.00074 0.00000 0.06425 0.06417 -1.11628 D15 3.00504 -0.00036 0.00000 -0.00502 -0.00637 2.99867 D16 0.95610 0.00008 0.00000 0.02020 0.01968 0.97579 D17 3.07300 0.00070 0.00000 0.05486 0.05519 3.12819 D18 0.97530 -0.00041 0.00000 -0.01440 -0.01534 0.95997 D19 -1.07363 0.00004 0.00000 0.01082 0.01071 -1.06292 D20 2.37274 -0.00029 0.00000 0.03355 0.03350 2.40624 D21 -1.90542 -0.00044 0.00000 0.01991 0.01945 -1.88598 D22 0.21205 -0.00026 0.00000 -0.00689 -0.00655 0.20550 D23 -0.76927 -0.00022 0.00000 0.03758 0.03801 -0.73126 D24 1.23576 -0.00037 0.00000 0.02394 0.02396 1.25971 D25 -2.92996 -0.00019 0.00000 -0.00287 -0.00204 -2.93200 D26 2.34087 -0.00020 0.00000 -0.03835 -0.03897 2.30190 D27 0.20278 0.00018 0.00000 0.03072 0.03058 0.23336 D28 -1.92225 -0.00034 0.00000 -0.00797 -0.00962 -1.93187 D29 0.18195 -0.00009 0.00000 -0.07576 -0.07596 0.10599 D30 -1.95614 0.00029 0.00000 -0.00669 -0.00641 -1.96255 D31 2.20202 -0.00023 0.00000 -0.04539 -0.04661 2.15541 D32 -1.83583 0.00047 0.00000 -0.04693 -0.04681 -1.88264 D33 2.30927 0.00085 0.00000 0.02214 0.02274 2.33201 D34 0.18424 0.00033 0.00000 -0.01656 -0.01746 0.16678 D35 -0.75880 -0.00135 0.00000 -0.09831 -0.10021 -0.85901 D36 1.33512 0.00001 0.00000 -0.01201 -0.01288 1.32224 D37 -2.89753 -0.00080 0.00000 -0.06761 -0.06819 -2.96572 D38 -2.89657 -0.00117 0.00000 -0.05026 -0.05111 -2.94768 D39 -0.80265 0.00019 0.00000 0.03604 0.03622 -0.76643 D40 1.24788 -0.00061 0.00000 -0.01956 -0.01909 1.22880 D41 1.36655 -0.00058 0.00000 -0.02196 -0.02378 1.34277 D42 -2.82272 0.00079 0.00000 0.06434 0.06355 -2.75917 D43 -0.77218 -0.00002 0.00000 0.00874 0.00824 -0.76394 Item Value Threshold Converged? Maximum Force 0.005929 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.248176 0.001800 NO RMS Displacement 0.068738 0.001200 NO Predicted change in Energy=-1.695049D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729161 1.323667 0.004838 2 6 0 -1.464702 -0.006745 0.294404 3 6 0 0.705863 1.351334 -0.119414 4 6 0 1.458950 0.111890 0.067073 5 1 0 -1.528702 -0.187770 1.389300 6 1 0 -2.475409 0.027464 -0.055786 7 1 0 2.299113 0.036620 -0.743911 8 1 0 2.009270 0.189802 1.067848 9 1 0 1.230121 2.232758 -0.343554 10 1 0 -1.348517 2.210462 -0.118050 11 6 0 0.651514 -1.179218 0.108769 12 1 0 1.168862 -1.942077 -0.606455 13 6 0 -0.673989 -1.116113 -0.312858 14 1 0 -0.707002 -1.057736 -1.483046 15 1 0 0.652377 -1.631695 1.139656 16 1 0 -1.197882 -2.177995 -0.017214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547535 0.000000 3 C 1.440659 2.593642 0.000000 4 C 2.502020 2.934876 1.462238 0.000000 5 H 2.200100 1.111604 3.104568 3.280875 0.000000 6 H 2.175592 1.070202 3.446328 3.937183 1.740935 7 H 3.374545 3.904649 2.157988 1.170143 4.387836 8 H 3.148752 3.564454 2.111307 1.144758 3.572553 9 H 2.187832 3.561521 1.049758 2.172340 4.058674 10 H 1.088628 2.258234 2.226787 3.510007 2.838324 11 C 2.860331 2.426423 2.541400 1.523369 2.715892 12 H 3.826389 3.390092 3.361270 2.180957 3.786487 13 C 2.460996 1.491541 2.833674 2.490335 2.118890 14 H 2.808090 2.199551 3.107942 2.908994 3.111656 15 H 3.454073 2.799453 3.238299 2.200246 2.627612 16 H 3.532962 2.209667 4.011341 3.508481 2.459415 6 7 8 9 10 6 H 0.000000 7 H 4.823864 0.000000 8 H 4.626149 1.841180 0.000000 9 H 4.321699 2.475086 2.602460 0.000000 10 H 2.457487 4.292144 4.094405 2.588576 0.000000 11 C 3.355713 2.218086 2.153497 3.490124 3.942271 12 H 4.178881 2.282894 2.838043 4.183554 4.880504 13 C 2.149179 3.217753 3.288106 3.852469 3.399859 14 H 2.518331 3.283392 3.929574 3.984751 3.599427 15 H 3.736968 3.007131 2.272480 4.179437 4.510828 16 H 2.549041 4.202569 4.131543 5.045438 4.392199 11 12 13 14 15 11 C 0.000000 12 H 1.166683 0.000000 13 C 1.392376 2.040715 0.000000 14 H 2.096235 2.251520 1.172109 0.000000 15 H 1.125817 1.847159 2.033437 3.009304 0.000000 16 H 2.105634 2.450376 1.220436 1.909086 2.249500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124072 1.491932 -0.033901 2 6 0 -1.346790 0.584094 0.241152 3 6 0 1.198998 0.927846 -0.116307 4 6 0 1.373640 -0.507911 0.098734 5 1 0 -1.506087 0.463580 1.334662 6 1 0 -2.245944 1.023000 -0.138605 7 1 0 2.128866 -0.934046 -0.686936 8 1 0 1.882928 -0.645176 1.114734 9 1 0 2.043557 1.513643 -0.329737 10 1 0 -0.322732 2.552320 -0.179577 11 6 0 0.107518 -1.354648 0.123714 12 1 0 0.284417 -2.274345 -0.571996 13 6 0 -1.065138 -0.761764 -0.336802 14 1 0 -1.042698 -0.714708 -1.507751 15 1 0 -0.102227 -1.750424 1.156590 16 1 0 -1.985018 -1.511135 -0.050924 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7755389 4.5594373 2.5746882 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 146.5383311287 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963562 -0.004324 0.010954 0.267226 Ang= -31.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.399916794117E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0019 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 0.078994983 -0.011640951 -0.002464667 2 6 0.017250395 0.042056003 0.008650254 3 6 -0.124030912 -0.005591146 0.009016858 4 6 0.043511023 -0.006688359 0.003315987 5 1 -0.000439616 0.006341943 0.001566965 6 1 -0.015235601 0.002229969 -0.006858484 7 1 -0.019772020 0.001232285 0.018761813 8 1 -0.002860734 0.000065127 -0.013123304 9 1 0.004701077 0.013116685 -0.002476892 10 1 0.006588514 -0.006089110 0.001166795 11 6 0.105851037 -0.034978289 0.018043834 12 1 -0.000084819 0.010551490 0.018496146 13 6 -0.111579120 -0.049241847 -0.060823929 14 1 -0.006251803 -0.000807915 0.024112832 15 1 0.011250804 0.003024175 -0.002246275 16 1 0.012106793 0.036419939 -0.015137931 ------------------------------------------------------------------- Cartesian Forces: Max 0.124030912 RMS 0.035866453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117071859 RMS 0.019139545 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 12 ITU= 0 1 0 1 1 1 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95061. Iteration 1 RMS(Cart)= 0.05868250 RMS(Int)= 0.00839685 Iteration 2 RMS(Cart)= 0.00973264 RMS(Int)= 0.00005343 Iteration 3 RMS(Cart)= 0.00003301 RMS(Int)= 0.00004250 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92442 -0.02528 -0.09041 0.00000 -0.09035 2.83407 R2 2.72245 -0.09178 -0.19504 0.00000 -0.19500 2.52745 R3 2.05721 -0.00884 -0.00463 0.00000 -0.00463 2.05258 R4 2.10063 0.00054 -0.00366 0.00000 -0.00366 2.09696 R5 2.02239 0.01670 0.06453 0.00000 0.06453 2.08692 R6 2.81860 0.02650 0.08986 0.00000 0.08986 2.90847 R7 2.76323 0.02701 0.06611 0.00000 0.06609 2.82932 R8 1.98376 0.01389 0.07384 0.00000 0.07384 2.05759 R9 2.21125 -0.02728 -0.11766 0.00000 -0.11766 2.09359 R10 2.16328 -0.01284 -0.06025 0.00000 -0.06025 2.10303 R11 2.87875 0.00347 0.04060 0.00000 0.04055 2.91930 R12 2.20471 -0.01828 -0.11190 0.00000 -0.11190 2.09281 R13 2.63121 0.11707 0.27631 0.00000 0.27629 2.90750 R14 2.12749 -0.00326 -0.03050 0.00000 -0.03050 2.09698 R15 2.21496 -0.02394 -0.11587 0.00000 -0.11587 2.09910 R16 2.30629 -0.04055 -0.21555 0.00000 -0.21555 2.09074 A1 2.10144 0.01813 0.02040 0.00000 0.02049 2.12193 A2 2.03870 -0.00726 -0.01359 0.00000 -0.01363 2.02507 A3 2.14281 -0.01087 -0.00659 0.00000 -0.00662 2.13619 A4 1.93015 -0.00495 -0.02300 0.00000 -0.02291 1.90724 A5 1.93925 -0.00038 -0.00295 0.00000 -0.00299 1.93625 A6 1.88732 0.00097 0.04476 0.00000 0.04475 1.93207 A7 1.84744 0.00005 0.00357 0.00000 0.00356 1.85100 A8 1.88643 0.00801 0.02606 0.00000 0.02607 1.91250 A9 1.97274 -0.00365 -0.04977 0.00000 -0.04979 1.92295 A10 2.07800 0.02701 0.08257 0.00000 0.08258 2.16057 A11 2.13175 -0.01614 -0.00453 0.00000 -0.00453 2.12722 A12 2.07343 -0.01086 -0.07804 0.00000 -0.07804 1.99539 A13 1.91338 0.00328 -0.00610 0.00000 -0.00603 1.90735 A14 1.87695 -0.00087 -0.00128 0.00000 -0.00129 1.87566 A15 2.03634 -0.00406 -0.02143 0.00000 -0.02150 2.01484 A16 1.83911 -0.00167 0.01457 0.00000 0.01456 1.85367 A17 1.92305 0.00029 -0.01210 0.00000 -0.01204 1.91101 A18 1.86352 0.00314 0.03075 0.00000 0.03076 1.89428 A19 1.87797 0.00802 0.02275 0.00000 0.02277 1.90074 A20 2.04640 -0.03023 -0.04197 0.00000 -0.04201 2.00440 A21 1.94474 -0.00169 -0.04605 0.00000 -0.04607 1.89867 A22 1.84018 0.01294 0.05923 0.00000 0.05923 1.89941 A23 1.87361 -0.00713 -0.01294 0.00000 -0.01291 1.86071 A24 1.87153 0.01981 0.02298 0.00000 0.02314 1.89467 A25 1.99884 -0.01438 -0.04619 0.00000 -0.04614 1.95271 A26 1.93317 -0.00306 -0.03622 0.00000 -0.03619 1.89698 A27 1.89753 0.00532 0.02304 0.00000 0.02303 1.92056 A28 1.90857 0.00873 -0.00671 0.00000 -0.00655 1.90202 A29 1.87115 0.00905 0.04448 0.00000 0.04444 1.91559 A30 1.84740 -0.00463 0.02672 0.00000 0.02671 1.87411 D1 1.53047 0.00083 0.02141 0.00000 0.02143 1.55190 D2 -2.70640 -0.00245 0.00989 0.00000 0.00990 -2.69650 D3 -0.53186 -0.00663 -0.02411 0.00000 -0.02414 -0.55600 D4 -1.63365 0.00093 0.04401 0.00000 0.04402 -1.58963 D5 0.41266 -0.00234 0.03249 0.00000 0.03249 0.44515 D6 2.58721 -0.00652 -0.00150 0.00000 -0.00155 2.58566 D7 -0.02805 -0.00578 0.00439 0.00000 0.00434 -0.02371 D8 3.10930 -0.00232 0.00885 0.00000 0.00881 3.11810 D9 3.13745 -0.00597 -0.01961 0.00000 -0.01964 3.11782 D10 -0.00838 -0.00251 -0.01515 0.00000 -0.01517 -0.02355 D11 0.97377 -0.00246 -0.04628 0.00000 -0.04629 0.92749 D12 -1.19445 -0.00063 0.02077 0.00000 0.02082 -1.17363 D13 3.06584 0.00355 -0.00400 0.00000 -0.00398 3.06187 D14 -1.11628 -0.00161 -0.06100 0.00000 -0.06100 -1.17728 D15 2.99867 0.00021 0.00605 0.00000 0.00611 3.00479 D16 0.97579 0.00439 -0.01871 0.00000 -0.01869 0.95710 D17 3.12819 -0.00470 -0.05247 0.00000 -0.05249 3.07571 D18 0.95997 -0.00288 0.01458 0.00000 0.01463 0.97459 D19 -1.06292 0.00131 -0.01018 0.00000 -0.01017 -1.07310 D20 2.40624 0.00157 -0.03184 0.00000 -0.03184 2.37439 D21 -1.88598 0.00080 -0.01849 0.00000 -0.01847 -1.90444 D22 0.20550 0.00156 0.00622 0.00000 0.00620 0.21170 D23 -0.73126 -0.00176 -0.03613 0.00000 -0.03615 -0.76741 D24 1.25971 -0.00253 -0.02278 0.00000 -0.02278 1.23694 D25 -2.93200 -0.00177 0.00194 0.00000 0.00190 -2.93010 D26 2.30190 0.00546 0.03705 0.00000 0.03708 2.33898 D27 0.23336 0.00199 -0.02907 0.00000 -0.02906 0.20430 D28 -1.93187 0.00073 0.00915 0.00000 0.00923 -1.92264 D29 0.10599 0.00397 0.07221 0.00000 0.07222 0.17821 D30 -1.96255 0.00050 0.00609 0.00000 0.00608 -1.95647 D31 2.15541 -0.00076 0.04431 0.00000 0.04437 2.19977 D32 -1.88264 0.00410 0.04450 0.00000 0.04449 -1.83815 D33 2.33201 0.00064 -0.02162 0.00000 -0.02165 2.31036 D34 0.16678 -0.00062 0.01660 0.00000 0.01664 0.18342 D35 -0.85901 0.00969 0.09526 0.00000 0.09535 -0.76365 D36 1.32224 0.00187 0.01224 0.00000 0.01228 1.33452 D37 -2.96572 0.00556 0.06482 0.00000 0.06485 -2.90087 D38 -2.94768 0.00820 0.04858 0.00000 0.04863 -2.89905 D39 -0.76643 0.00038 -0.03443 0.00000 -0.03444 -0.80087 D40 1.22880 0.00407 0.01814 0.00000 0.01812 1.24692 D41 1.34277 0.00154 0.02261 0.00000 0.02269 1.36546 D42 -2.75917 -0.00627 -0.06041 0.00000 -0.06038 -2.81955 D43 -0.76394 -0.00258 -0.00783 0.00000 -0.00781 -0.77176 Item Value Threshold Converged? Maximum Force 0.117072 0.000450 NO RMS Force 0.019140 0.000300 NO Maximum Displacement 0.236172 0.001800 NO RMS Displacement 0.065393 0.001200 NO Predicted change in Energy=-7.759486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708457 1.298946 0.007073 2 6 0 -1.462082 0.031702 0.281505 3 6 0 0.624968 1.312501 -0.095951 4 6 0 1.485912 0.099885 0.077195 5 1 0 -1.551387 -0.111207 1.378300 6 1 0 -2.495250 0.095727 -0.103272 7 1 0 2.256195 0.081378 -0.718870 8 1 0 2.035146 0.214626 1.038271 9 1 0 1.175470 2.225693 -0.316365 10 1 0 -1.309664 2.197008 -0.101617 11 6 0 0.734650 -1.249788 0.099050 12 1 0 1.266903 -1.967338 -0.555403 13 6 0 -0.738496 -1.176777 -0.338830 14 1 0 -0.782527 -1.088505 -1.445237 15 1 0 0.777354 -1.665939 1.126850 16 1 0 -1.258030 -2.113265 -0.061100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499723 0.000000 3 C 1.337468 2.477640 0.000000 4 C 2.501583 2.955852 1.497212 0.000000 5 H 2.139935 1.109665 2.989462 3.310985 0.000000 6 H 2.156975 1.104350 3.349083 3.985253 1.768829 7 H 3.286127 3.850819 2.136491 1.107880 4.351194 8 H 3.125136 3.582843 2.116693 1.112875 3.617320 9 H 2.124301 3.482489 1.088832 2.184107 3.970987 10 H 1.086177 2.204215 2.127249 3.499307 2.752533 11 C 2.930369 2.549734 2.572038 1.544826 2.856364 12 H 3.858372 3.484815 3.373503 2.172914 3.889369 13 C 2.499950 1.539095 2.848601 2.598256 2.178248 14 H 2.795463 2.167556 3.092967 2.979242 3.085226 15 H 3.500296 2.934564 3.223286 2.173008 2.811308 16 H 3.456857 2.181720 3.909319 3.527942 2.483177 6 7 8 9 10 6 H 0.000000 7 H 4.791180 0.000000 8 H 4.673515 1.775996 0.000000 9 H 4.249277 2.434761 2.572639 0.000000 10 H 2.412675 4.191926 4.051782 2.494561 0.000000 11 C 3.504797 2.180848 2.172081 3.527869 4.012467 12 H 4.314447 2.280935 2.809086 4.200835 4.917967 13 C 2.181957 3.270407 3.394923 3.903918 3.430004 14 H 2.477236 3.336176 3.975581 4.011485 3.588563 15 H 3.914921 2.940540 2.264158 4.169672 4.559291 16 H 2.532221 4.195105 4.180036 4.981330 4.310773 11 12 13 14 15 11 C 0.000000 12 H 1.107466 0.000000 13 C 1.538581 2.166453 0.000000 14 H 2.170866 2.400898 1.110796 0.000000 15 H 1.109675 1.777773 2.164555 3.063052 0.000000 16 H 2.177617 2.576997 1.106372 1.786637 2.398773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820992 1.232464 -0.034362 2 6 0 -1.456151 -0.094080 0.258936 3 6 0 0.506381 1.368422 -0.126100 4 6 0 1.474658 0.244991 0.078803 5 1 0 -1.543251 -0.223627 1.357566 6 1 0 -2.486700 -0.134150 -0.135971 7 1 0 2.251621 0.283180 -0.710037 8 1 0 2.000712 0.428910 1.042095 9 1 0 0.971720 2.324605 -0.360039 10 1 0 -1.502055 2.068248 -0.166261 11 6 0 0.852178 -1.168233 0.121260 12 1 0 1.455778 -1.845406 -0.514022 13 6 0 -0.616694 -1.241437 -0.330723 14 1 0 -0.657152 -1.178907 -1.439019 15 1 0 0.922676 -1.558784 1.157542 16 1 0 -1.049631 -2.216821 -0.038745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6554123 4.5339173 2.5244221 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 146.1903996146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.000357 0.000463 0.012712 Ang= -1.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966887 0.003965 -0.010468 -0.254958 Ang= 29.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.359662813511E-02 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346531 -0.000811121 0.000388323 2 6 0.001634775 -0.001900140 0.000540289 3 6 -0.002028763 0.000932225 -0.001165757 4 6 -0.001809937 -0.002567997 0.000851825 5 1 -0.000179539 0.000477679 0.000386056 6 1 -0.000609059 -0.000113040 -0.000611500 7 1 -0.000033795 -0.000097432 -0.000211600 8 1 0.001000039 -0.000513794 -0.001046810 9 1 -0.000406441 0.000602057 0.000594782 10 1 0.000037749 0.000082909 -0.000134375 11 6 -0.001303044 0.000510346 0.001878564 12 1 -0.000287351 -0.000133167 0.001277356 13 6 0.002327866 0.003350970 -0.001743955 14 1 -0.000637007 -0.001078005 0.001539703 15 1 0.000422444 0.000322605 -0.001382063 16 1 0.000525531 0.000935904 -0.001160838 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350970 RMS 0.001174082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048780 RMS 0.000642011 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 12 14 ITU= 0 0 1 0 1 1 1 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00645 0.01269 0.01365 0.01889 Eigenvalues --- 0.02886 0.02940 0.04243 0.04377 0.04865 Eigenvalues --- 0.05384 0.05747 0.06171 0.07730 0.08220 Eigenvalues --- 0.09098 0.09158 0.09866 0.10042 0.11857 Eigenvalues --- 0.12484 0.15528 0.16002 0.19451 0.19840 Eigenvalues --- 0.21718 0.26175 0.27281 0.28178 0.31353 Eigenvalues --- 0.31770 0.32234 0.32364 0.32444 0.32527 Eigenvalues --- 0.32628 0.32886 0.34722 0.35471 0.35826 Eigenvalues --- 0.44859 0.71542 RFO step: Lambda=-1.46372086D-03 EMin= 9.91519649D-06 Quartic linear search produced a step of -0.01868. Iteration 1 RMS(Cart)= 0.08957048 RMS(Int)= 0.00869396 Iteration 2 RMS(Cart)= 0.00946033 RMS(Int)= 0.00158389 Iteration 3 RMS(Cart)= 0.00007676 RMS(Int)= 0.00158248 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00158248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83407 -0.00092 -0.00009 0.00074 0.00212 2.83619 R2 2.52745 -0.00204 -0.00019 -0.00449 -0.00348 2.52397 R3 2.05258 0.00006 0.00000 -0.00009 -0.00009 2.05248 R4 2.09696 0.00033 0.00000 0.00248 0.00248 2.09944 R5 2.08692 0.00078 0.00006 -0.00035 -0.00028 2.08664 R6 2.90847 -0.00171 0.00009 -0.00562 -0.00499 2.90347 R7 2.82932 0.00146 0.00006 0.00750 0.00743 2.83675 R8 2.05759 0.00018 0.00007 -0.00010 -0.00003 2.05757 R9 2.09359 0.00013 -0.00011 0.00098 0.00087 2.09446 R10 2.10303 -0.00046 -0.00006 -0.00004 -0.00010 2.10293 R11 2.91930 -0.00205 0.00004 -0.00928 -0.01074 2.90856 R12 2.09281 -0.00081 -0.00011 0.00036 0.00025 2.09306 R13 2.90750 -0.00192 0.00027 -0.00852 -0.00963 2.89787 R14 2.09698 -0.00138 -0.00003 -0.00579 -0.00581 2.09117 R15 2.09910 -0.00159 -0.00011 -0.00526 -0.00537 2.09373 R16 2.09074 -0.00133 -0.00021 -0.00077 -0.00098 2.08976 A1 2.12193 0.00004 0.00002 0.00695 0.00528 2.12721 A2 2.02507 0.00008 -0.00001 -0.00218 -0.00144 2.02363 A3 2.13619 -0.00012 -0.00001 -0.00477 -0.00402 2.13217 A4 1.90724 -0.00002 -0.00002 -0.00349 -0.00358 1.90366 A5 1.93625 -0.00008 0.00000 0.00093 0.00195 1.93821 A6 1.93207 -0.00017 0.00004 -0.01064 -0.01213 1.91994 A7 1.85100 0.00001 0.00000 0.00210 0.00187 1.85287 A8 1.91250 0.00041 0.00003 0.00334 0.00367 1.91616 A9 1.92295 -0.00012 -0.00005 0.00831 0.00876 1.93171 A10 2.16057 -0.00054 0.00008 0.00476 0.00159 2.16217 A11 2.12722 -0.00038 0.00000 -0.00943 -0.00782 2.11941 A12 1.99539 0.00092 -0.00008 0.00467 0.00622 2.00161 A13 1.90735 -0.00005 -0.00001 0.00000 0.00154 1.90889 A14 1.87566 0.00040 0.00000 0.01167 0.01425 1.88991 A15 2.01484 0.00022 -0.00002 -0.00467 -0.01125 2.00359 A16 1.85367 -0.00032 0.00001 -0.01155 -0.01235 1.84132 A17 1.91101 -0.00013 -0.00001 0.00608 0.00835 1.91937 A18 1.89428 -0.00016 0.00003 -0.00226 -0.00079 1.89348 A19 1.90074 0.00024 0.00002 0.00084 0.00299 1.90372 A20 2.00440 -0.00058 -0.00004 -0.03228 -0.03973 1.96467 A21 1.89867 0.00017 -0.00004 0.01587 0.01816 1.91683 A22 1.89941 -0.00003 0.00006 0.00252 0.00510 1.90451 A23 1.86071 -0.00048 -0.00001 -0.00565 -0.00686 1.85385 A24 1.89467 0.00067 0.00002 0.02033 0.02219 1.91686 A25 1.95271 0.00058 -0.00005 -0.02106 -0.02606 1.92665 A26 1.89698 0.00023 -0.00004 0.01939 0.02081 1.91778 A27 1.92056 -0.00033 0.00002 0.00044 0.00206 1.92262 A28 1.90202 0.00037 -0.00001 0.01978 0.02084 1.92286 A29 1.91559 -0.00041 0.00004 0.00377 0.00573 1.92132 A30 1.87411 -0.00047 0.00003 -0.02206 -0.02281 1.85130 D1 1.55190 0.00053 0.00002 0.04975 0.04957 1.60147 D2 -2.69650 0.00048 0.00001 0.05074 0.05083 -2.64567 D3 -0.55600 0.00015 -0.00002 0.05459 0.05489 -0.50111 D4 -1.58963 0.00025 0.00004 0.02991 0.02966 -1.55997 D5 0.44515 0.00021 0.00003 0.03091 0.03092 0.47607 D6 2.58566 -0.00013 0.00000 0.03475 0.03498 2.62063 D7 -0.02371 -0.00009 0.00001 -0.00173 -0.00160 -0.02532 D8 3.11810 0.00001 0.00001 -0.00546 -0.00576 3.11234 D9 3.11782 0.00021 -0.00002 0.01938 0.01955 3.13736 D10 -0.02355 0.00031 -0.00001 0.01565 0.01539 -0.00816 D11 0.92749 0.00078 -0.00004 0.04641 0.04500 0.97249 D12 -1.17363 -0.00021 0.00002 0.02208 0.02190 -1.15173 D13 3.06187 0.00041 0.00000 0.03710 0.03612 3.09798 D14 -1.17728 0.00065 -0.00006 0.05536 0.05475 -1.12253 D15 3.00479 -0.00033 0.00000 0.03103 0.03166 3.03644 D16 0.95710 0.00029 -0.00002 0.04605 0.04587 1.00297 D17 3.07571 0.00047 -0.00005 0.04605 0.04515 3.12086 D18 0.97459 -0.00052 0.00001 0.02172 0.02206 0.99665 D19 -1.07310 0.00011 -0.00001 0.03674 0.03627 -1.03683 D20 2.37439 -0.00017 -0.00003 -0.14130 -0.14256 2.23183 D21 -1.90444 -0.00035 -0.00002 -0.14867 -0.14872 -2.05316 D22 0.21170 -0.00011 0.00001 -0.14594 -0.14658 0.06512 D23 -0.76741 -0.00026 -0.00003 -0.13783 -0.13866 -0.90607 D24 1.23694 -0.00045 -0.00002 -0.14521 -0.14482 1.09212 D25 -2.93010 -0.00021 0.00000 -0.14247 -0.14268 -3.07278 D26 2.33898 0.00010 0.00004 0.21169 0.21066 2.54963 D27 0.20430 0.00035 -0.00003 0.23029 0.22882 0.43312 D28 -1.92264 -0.00025 0.00001 0.21409 0.21416 -1.70848 D29 0.17821 0.00011 0.00007 0.21025 0.21028 0.38848 D30 -1.95647 0.00036 0.00001 0.22885 0.22844 -1.72803 D31 2.19977 -0.00024 0.00004 0.21265 0.21378 2.41355 D32 -1.83815 0.00065 0.00004 0.22196 0.22093 -1.61722 D33 2.31036 0.00090 -0.00002 0.24057 0.23909 2.54945 D34 0.18342 0.00030 0.00002 0.22436 0.22444 0.40785 D35 -0.76365 -0.00079 0.00009 -0.18996 -0.18891 -0.95256 D36 1.33452 0.00012 0.00001 -0.16588 -0.16587 1.16865 D37 -2.90087 -0.00047 0.00006 -0.17884 -0.17795 -3.07882 D38 -2.89905 -0.00068 0.00005 -0.17048 -0.16958 -3.06863 D39 -0.80087 0.00022 -0.00003 -0.14641 -0.14654 -0.94742 D40 1.24692 -0.00036 0.00002 -0.15936 -0.15862 1.08829 D41 1.36546 -0.00046 0.00002 -0.17612 -0.17644 1.18903 D42 -2.81955 0.00045 -0.00006 -0.15204 -0.15340 -2.97295 D43 -0.77176 -0.00014 -0.00001 -0.16499 -0.16548 -0.93724 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.379199 0.001800 NO RMS Displacement 0.095381 0.001200 NO Predicted change in Energy=-1.313920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710047 1.291165 0.056145 2 6 0 -1.468320 0.013218 0.266893 3 6 0 0.619555 1.310019 -0.069152 4 6 0 1.485681 0.086971 0.016889 5 1 0 -1.583083 -0.165173 1.357432 6 1 0 -2.491436 0.087079 -0.141807 7 1 0 2.143636 0.039045 -0.873736 8 1 0 2.170221 0.204410 0.886364 9 1 0 1.159868 2.238110 -0.248694 10 1 0 -1.309640 2.194577 -0.007176 11 6 0 0.718178 -1.237709 0.175382 12 1 0 1.267670 -2.040084 -0.354740 13 6 0 -0.710945 -1.159341 -0.375116 14 1 0 -0.690094 -1.036774 -1.476071 15 1 0 0.694009 -1.532207 1.241799 16 1 0 -1.244549 -2.108658 -0.182811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500847 0.000000 3 C 1.335626 2.480694 0.000000 4 C 2.504565 2.965478 1.501141 0.000000 5 H 2.139267 1.110977 3.010473 3.358264 0.000000 6 H 2.159249 1.104200 3.343520 3.980282 1.771004 7 H 3.252075 3.787866 2.141391 1.108339 4.348362 8 H 3.188455 3.695846 2.130715 1.112822 3.800761 9 H 2.118068 3.481860 1.088818 2.191823 3.984870 10 H 1.086128 2.204228 2.123223 3.500914 2.739588 11 C 2.906759 2.520707 2.561336 1.539142 2.800603 12 H 3.895820 3.476797 3.424150 2.170253 3.817540 13 C 2.488165 1.536452 2.821628 2.555802 2.179613 14 H 2.787003 2.178541 3.033486 2.868053 3.096103 15 H 3.368765 2.830979 3.130876 2.179193 2.658439 16 H 3.449868 2.180519 3.895530 3.509248 2.502815 6 7 8 9 10 6 H 0.000000 7 H 4.692752 0.000000 8 H 4.775139 1.768051 0.000000 9 H 4.239148 2.488848 2.538721 0.000000 10 H 2.419982 4.162014 4.107141 2.481672 0.000000 11 C 3.486731 2.182357 2.166480 3.529341 3.990734 12 H 4.324470 2.315049 2.718950 4.280865 4.969475 13 C 2.185897 3.135823 3.428158 3.880540 3.426745 14 H 2.507616 3.090343 3.911910 3.956473 3.603210 15 H 3.831907 3.007613 2.306810 4.080916 4.411741 16 H 2.525405 4.070603 4.260760 4.967892 4.307309 11 12 13 14 15 11 C 0.000000 12 H 1.107599 0.000000 13 C 1.533487 2.165881 0.000000 14 H 2.179656 2.469181 1.107953 0.000000 15 H 1.106598 1.770865 2.174244 3.089985 0.000000 16 H 2.176959 2.519029 1.105856 1.768863 2.473827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853100 1.205514 0.000166 2 6 0 -1.458127 -0.147947 0.233896 3 6 0 0.466749 1.378964 -0.108502 4 6 0 1.469989 0.269721 0.020007 5 1 0 -1.568181 -0.312508 1.327092 6 1 0 -2.476219 -0.205800 -0.189660 7 1 0 2.142968 0.278861 -0.860578 8 1 0 2.122026 0.488344 0.894894 9 1 0 0.896262 2.360029 -0.304856 10 1 0 -1.554264 2.029634 -0.094008 11 6 0 0.862151 -1.132475 0.202584 12 1 0 1.510987 -1.876466 -0.299675 13 6 0 -0.557343 -1.237419 -0.368036 14 1 0 -0.533762 -1.139663 -1.471416 15 1 0 0.856157 -1.402119 1.275810 16 1 0 -0.977885 -2.238453 -0.158293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7005127 4.5466788 2.5521644 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 146.4480674038 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000641 0.002490 -0.013321 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.471577819840E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001876056 -0.000511977 -0.000915680 2 6 0.001136026 0.000462981 0.000365677 3 6 0.001883551 -0.000134578 -0.000074360 4 6 0.001064161 0.001045553 0.002539675 5 1 -0.000574717 0.000219072 -0.000315453 6 1 -0.000328643 -0.000101688 -0.000682262 7 1 -0.000957911 0.000167397 -0.000781769 8 1 0.000295883 0.000289755 -0.000964323 9 1 0.000526239 0.000040817 0.000576977 10 1 -0.000275141 0.000322887 0.000596290 11 6 0.000931682 -0.001002304 -0.003001418 12 1 0.000103614 -0.000315938 0.001156196 13 6 -0.001941157 -0.001912504 0.001029051 14 1 0.000342682 0.000565523 0.000787372 15 1 -0.000505273 0.000674141 -0.000296970 16 1 0.000175060 0.000190862 -0.000019004 ------------------------------------------------------------------- Cartesian Forces: Max 0.003001418 RMS 0.000980098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002144019 RMS 0.000429616 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.12D-03 DEPred=-1.31D-03 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 9.22D-01 DXNew= 1.5461D+00 2.7647D+00 Trust test= 8.52D-01 RLast= 9.22D-01 DXMaxT set to 1.55D+00 ITU= 1 0 0 1 0 1 1 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00549 0.01267 0.01297 0.01872 Eigenvalues --- 0.02864 0.03026 0.03511 0.04411 0.04801 Eigenvalues --- 0.05338 0.05821 0.06273 0.07600 0.08006 Eigenvalues --- 0.08725 0.09079 0.09784 0.09934 0.11720 Eigenvalues --- 0.12312 0.15654 0.16000 0.18884 0.19365 Eigenvalues --- 0.21585 0.25661 0.27345 0.28084 0.30766 Eigenvalues --- 0.31547 0.32234 0.32427 0.32446 0.32522 Eigenvalues --- 0.32620 0.32867 0.34146 0.35440 0.35711 Eigenvalues --- 0.42778 0.72337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.86716065D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56395 -0.56395 Iteration 1 RMS(Cart)= 0.10708566 RMS(Int)= 0.08328701 Iteration 2 RMS(Cart)= 0.07948366 RMS(Int)= 0.00887294 Iteration 3 RMS(Cart)= 0.00634953 RMS(Int)= 0.00643476 Iteration 4 RMS(Cart)= 0.00004959 RMS(Int)= 0.00643458 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00643458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83619 0.00004 0.00120 0.00687 0.01511 2.85130 R2 2.52397 0.00214 -0.00196 -0.00083 0.00216 2.52612 R3 2.05248 0.00039 -0.00005 0.00077 0.00072 2.05321 R4 2.09944 -0.00029 0.00140 -0.00341 -0.00201 2.09743 R5 2.08664 0.00055 -0.00016 -0.00281 -0.00297 2.08367 R6 2.90347 0.00009 -0.00282 0.01044 0.00920 2.91268 R7 2.83675 -0.00040 0.00419 -0.01040 -0.00784 2.82891 R8 2.05757 0.00020 -0.00001 0.00144 0.00143 2.05899 R9 2.09446 0.00005 0.00049 -0.00239 -0.00190 2.09256 R10 2.10293 -0.00054 -0.00006 0.00006 0.00001 2.10294 R11 2.90856 0.00124 -0.00606 0.00913 -0.00357 2.90499 R12 2.09306 -0.00027 0.00014 0.00321 0.00335 2.09641 R13 2.89787 0.00062 -0.00543 0.00803 -0.00199 2.89588 R14 2.09117 -0.00045 -0.00328 0.00200 -0.00128 2.08989 R15 2.09373 -0.00071 -0.00303 0.00164 -0.00139 2.09234 R16 2.08976 -0.00025 -0.00055 0.00361 0.00306 2.09282 A1 2.12721 -0.00006 0.00298 0.01249 0.00841 2.13562 A2 2.02363 -0.00010 -0.00081 -0.00811 -0.00542 2.01821 A3 2.13217 0.00016 -0.00227 -0.00433 -0.00314 2.12903 A4 1.90366 -0.00023 -0.00202 -0.00993 -0.01251 1.89115 A5 1.93821 0.00006 0.00110 0.00897 0.01417 1.95238 A6 1.91994 0.00035 -0.00684 0.00073 -0.01270 1.90725 A7 1.85287 0.00001 0.00105 -0.00085 -0.00048 1.85239 A8 1.91616 0.00012 0.00207 -0.01894 -0.01555 1.90061 A9 1.93171 -0.00032 0.00494 0.01909 0.02596 1.95767 A10 2.16217 -0.00005 0.00090 0.00664 -0.00860 2.15356 A11 2.11941 0.00046 -0.00441 0.00373 0.00691 2.12632 A12 2.00161 -0.00041 0.00351 -0.01052 0.00044 2.00205 A13 1.90889 -0.00036 0.00087 0.00034 0.00860 1.91749 A14 1.88991 -0.00008 0.00804 -0.00356 0.01483 1.90473 A15 2.00359 -0.00004 -0.00634 -0.02375 -0.05780 1.94579 A16 1.84132 0.00007 -0.00697 0.00831 -0.00241 1.83891 A17 1.91937 -0.00001 0.00471 0.01869 0.03062 1.94999 A18 1.89348 0.00043 -0.00045 0.00226 0.00994 1.90343 A19 1.90372 0.00028 0.00168 0.02009 0.03204 1.93576 A20 1.96467 0.00032 -0.02240 -0.04152 -0.09284 1.87183 A21 1.91683 -0.00039 0.01024 0.00697 0.02310 1.93994 A22 1.90451 0.00020 0.00288 0.01227 0.02604 1.93055 A23 1.85385 -0.00007 -0.00387 0.01730 0.00819 1.86204 A24 1.91686 -0.00035 0.01251 -0.01133 0.00775 1.92460 A25 1.92665 0.00024 -0.01470 -0.03724 -0.06814 1.85851 A26 1.91778 -0.00031 0.01173 -0.00076 0.01343 1.93122 A27 1.92262 0.00009 0.00116 0.02386 0.03223 1.95486 A28 1.92286 -0.00051 0.01175 -0.00751 0.00684 1.92970 A29 1.92132 0.00023 0.00323 0.01823 0.02890 1.95022 A30 1.85130 0.00025 -0.01286 0.00545 -0.01042 1.84089 D1 1.60147 0.00028 0.02796 0.04464 0.07094 1.67241 D2 -2.64567 0.00018 0.02866 0.04281 0.07089 -2.57478 D3 -0.50111 0.00006 0.03095 0.07369 0.10487 -0.39624 D4 -1.55997 0.00049 0.01673 0.04738 0.06365 -1.49633 D5 0.47607 0.00040 0.01744 0.04555 0.06359 0.53967 D6 2.62063 0.00027 0.01973 0.07643 0.09758 2.71821 D7 -0.02532 0.00030 -0.00090 0.03962 0.04109 0.01577 D8 3.11234 0.00018 -0.00325 -0.01011 -0.01163 3.10071 D9 3.13736 0.00008 0.01102 0.03673 0.04886 -3.09697 D10 -0.00816 -0.00004 0.00868 -0.01300 -0.00387 -0.01203 D11 0.97249 -0.00062 0.02538 -0.00256 0.01703 0.98951 D12 -1.15173 0.00007 0.01235 0.03172 0.04340 -1.10832 D13 3.09798 -0.00010 0.02037 0.01154 0.02826 3.12624 D14 -1.12253 -0.00063 0.03088 0.02115 0.04931 -1.07322 D15 3.03644 0.00006 0.01785 0.05544 0.07568 3.11212 D16 1.00297 -0.00011 0.02587 0.03525 0.06053 1.06350 D17 3.12086 -0.00052 0.02546 0.02230 0.04411 -3.11821 D18 0.99665 0.00017 0.01244 0.05659 0.07048 1.06713 D19 -1.03683 0.00000 0.02045 0.03640 0.05533 -0.98149 D20 2.23183 -0.00051 -0.08040 -0.22378 -0.30714 1.92469 D21 -2.05316 -0.00066 -0.08387 -0.21569 -0.29725 -2.35041 D22 0.06512 -0.00018 -0.08266 -0.23130 -0.31189 -0.24677 D23 -0.90607 -0.00040 -0.07820 -0.17711 -0.25785 -1.16392 D24 1.09212 -0.00055 -0.08167 -0.16902 -0.24796 0.84416 D25 -3.07278 -0.00007 -0.08046 -0.18464 -0.26260 2.94781 D26 2.54963 0.00025 0.11880 0.29300 0.40640 2.95603 D27 0.43312 -0.00041 0.12904 0.29076 0.41316 0.84628 D28 -1.70848 0.00011 0.12078 0.32916 0.44983 -1.25865 D29 0.38848 0.00077 0.11859 0.29534 0.41447 0.80295 D30 -1.72803 0.00011 0.12883 0.29310 0.42123 -1.30680 D31 2.41355 0.00063 0.12056 0.33150 0.45790 2.87145 D32 -1.61722 0.00045 0.12459 0.27414 0.39448 -1.22274 D33 2.54945 -0.00021 0.13484 0.27189 0.40124 2.95069 D34 0.40785 0.00031 0.12657 0.31029 0.43791 0.84576 D35 -0.95256 0.00076 -0.10653 -0.18662 -0.28688 -1.23944 D36 1.16865 0.00019 -0.09354 -0.21709 -0.30927 0.85938 D37 -3.07882 0.00033 -0.10036 -0.20406 -0.30026 2.90410 D38 -3.06863 0.00005 -0.09563 -0.19331 -0.28385 2.93071 D39 -0.94742 -0.00052 -0.08264 -0.22378 -0.30624 -1.25366 D40 1.08829 -0.00038 -0.08946 -0.21075 -0.29723 0.79106 D41 1.18903 0.00022 -0.09950 -0.21475 -0.31384 0.87519 D42 -2.97295 -0.00035 -0.08651 -0.24521 -0.33623 2.97401 D43 -0.93724 -0.00021 -0.09332 -0.23219 -0.32722 -1.26446 Item Value Threshold Converged? Maximum Force 0.002144 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.746330 0.001800 NO RMS Displacement 0.183239 0.001200 NO Predicted change in Energy=-2.141116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698685 1.267327 0.145098 2 6 0 -1.476867 -0.022941 0.224121 3 6 0 0.630411 1.293857 0.004576 4 6 0 1.471793 0.060760 -0.107391 5 1 0 -1.637747 -0.269085 1.294373 6 1 0 -2.480459 0.074854 -0.222007 7 1 0 1.876295 -0.026756 -1.134477 8 1 0 2.361998 0.165486 0.552116 9 1 0 1.179751 2.230127 -0.089192 10 1 0 -1.291623 2.176975 0.183403 11 6 0 0.687200 -1.195499 0.304159 12 1 0 1.247056 -2.116145 0.040201 13 6 0 -0.657174 -1.152430 -0.430119 14 1 0 -0.505222 -0.950591 -1.508130 15 1 0 0.525689 -1.224624 1.397834 16 1 0 -1.181709 -2.126666 -0.382965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508841 0.000000 3 C 1.336767 2.494549 0.000000 4 C 2.496102 2.968417 1.496993 0.000000 5 H 2.136172 1.109914 3.041530 3.426803 0.000000 6 H 2.175195 1.102629 3.348853 3.953938 1.768577 7 H 3.153171 3.617942 2.143290 1.107334 4.278613 8 H 3.278337 3.857456 2.138087 1.112826 4.091180 9 H 2.123770 3.497441 1.089573 2.189011 4.012307 10 H 1.086510 2.208077 2.122756 3.492763 2.708739 11 C 2.830457 2.462617 2.507961 1.537253 2.691495 12 H 3.904458 3.440216 3.465492 2.193446 3.647831 13 C 2.487533 1.541322 2.798420 2.471534 2.171565 14 H 2.773039 2.192104 2.935214 2.625545 3.098562 15 H 3.046023 2.613785 2.880083 2.193861 2.367322 16 H 3.468624 2.209374 3.890237 3.449905 2.544021 6 7 8 9 10 6 H 0.000000 7 H 4.452441 0.000000 8 H 4.904780 1.765633 0.000000 9 H 4.249703 2.582889 2.464087 0.000000 10 H 2.448795 4.077861 4.187002 2.486931 0.000000 11 C 3.453217 2.202177 2.172260 3.483137 3.912021 12 H 4.331697 2.478176 2.590558 4.348718 4.989618 13 C 2.207692 2.860372 3.437599 3.864223 3.444398 14 H 2.570449 2.581610 3.702862 3.869041 3.641618 15 H 3.653690 3.109924 2.453503 3.817636 4.043308 16 H 2.561123 3.784942 4.322753 4.964317 4.342141 11 12 13 14 15 11 C 0.000000 12 H 1.109370 0.000000 13 C 1.532436 2.185415 0.000000 14 H 2.183172 2.612724 1.107220 0.000000 15 H 1.105920 1.777174 2.178483 3.095561 0.000000 16 H 2.198188 2.465376 1.107473 1.762607 2.626810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697555 1.283357 0.044997 2 6 0 -1.477943 -0.002338 0.165770 3 6 0 0.634690 1.304296 -0.062847 4 6 0 1.478214 0.067987 -0.094404 5 1 0 -1.666038 -0.197235 1.242127 6 1 0 -2.469846 0.073175 -0.309851 7 1 0 1.908641 -0.068123 -1.105539 8 1 0 2.351419 0.204855 0.581734 9 1 0 1.186561 2.235495 -0.187246 10 1 0 -1.290958 2.193284 0.024753 11 6 0 0.682984 -1.167865 0.356622 12 1 0 1.249042 -2.099581 0.151230 13 6 0 -0.642293 -1.161070 -0.412764 14 1 0 -0.462941 -1.010804 -1.494979 15 1 0 0.493739 -1.144873 1.445988 16 1 0 -1.168196 -2.132396 -0.332467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7715319 4.5865951 2.6262002 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 147.0172909827 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998256 0.006214 0.007470 0.058227 Ang= 6.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.319118099526E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004895875 -0.001162060 -0.002304127 2 6 0.003158740 0.001832615 -0.001114924 3 6 -0.000280498 0.004601909 -0.004029036 4 6 0.007761319 -0.000681019 0.010765930 5 1 -0.002411728 0.000373397 0.000587436 6 1 0.001146516 0.000207651 -0.001814000 7 1 -0.001683491 -0.001137303 -0.000439556 8 1 -0.000017868 -0.000193170 -0.001158325 9 1 -0.000422369 0.000085627 0.001641787 10 1 -0.000258854 -0.000043856 0.001513701 11 6 0.004873038 -0.005628268 -0.009921628 12 1 -0.000439455 0.002662459 0.001059855 13 6 -0.007836988 -0.004038181 0.003232334 14 1 -0.000828508 0.000082624 0.000594444 15 1 0.001783115 0.000100804 -0.000493349 16 1 0.000352906 0.002936770 0.001879459 ------------------------------------------------------------------- Cartesian Forces: Max 0.010765930 RMS 0.003380081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006544114 RMS 0.001609286 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 DE= 1.52D-03 DEPred=-2.14D-04 R=-7.12D+00 Trust test=-7.12D+00 RLast= 1.74D+00 DXMaxT set to 7.73D-01 ITU= -1 1 0 0 1 0 1 1 1 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64674. Iteration 1 RMS(Cart)= 0.10535409 RMS(Int)= 0.02258828 Iteration 2 RMS(Cart)= 0.02237544 RMS(Int)= 0.00133937 Iteration 3 RMS(Cart)= 0.00040354 RMS(Int)= 0.00128235 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00128235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85130 -0.00131 -0.00977 0.00000 -0.01106 2.84024 R2 2.52612 0.00444 -0.00139 0.00000 -0.00229 2.52383 R3 2.05321 0.00016 -0.00047 0.00000 -0.00047 2.05274 R4 2.09743 0.00083 0.00130 0.00000 0.00130 2.09873 R5 2.08367 -0.00029 0.00192 0.00000 0.00192 2.08559 R6 2.91268 -0.00078 -0.00595 0.00000 -0.00626 2.90641 R7 2.82891 0.00654 0.00507 0.00000 0.00537 2.83427 R8 2.05899 -0.00028 -0.00092 0.00000 -0.00092 2.05807 R9 2.09256 -0.00012 0.00123 0.00000 0.00123 2.09379 R10 2.10294 -0.00072 0.00000 0.00000 0.00000 2.10293 R11 2.90499 0.00096 0.00231 0.00000 0.00359 2.90857 R12 2.09641 -0.00268 -0.00216 0.00000 -0.00216 2.09424 R13 2.89588 0.00459 0.00128 0.00000 0.00207 2.89795 R14 2.08989 -0.00075 0.00083 0.00000 0.00083 2.09071 R15 2.09234 -0.00068 0.00090 0.00000 0.00090 2.09324 R16 2.09282 -0.00267 -0.00198 0.00000 -0.00198 2.09084 A1 2.13562 0.00039 -0.00544 0.00000 -0.00394 2.13168 A2 2.01821 -0.00055 0.00351 0.00000 0.00275 2.02096 A3 2.12903 0.00018 0.00203 0.00000 0.00129 2.13031 A4 1.89115 -0.00098 0.00809 0.00000 0.00820 1.89935 A5 1.95238 0.00002 -0.00917 0.00000 -0.00994 1.94244 A6 1.90725 0.00136 0.00821 0.00000 0.00949 1.91674 A7 1.85239 0.00007 0.00031 0.00000 0.00043 1.85282 A8 1.90061 0.00093 0.01006 0.00000 0.00987 1.91048 A9 1.95767 -0.00141 -0.01679 0.00000 -0.01722 1.94045 A10 2.15356 -0.00021 0.00556 0.00000 0.00876 2.16233 A11 2.12632 -0.00048 -0.00447 0.00000 -0.00595 2.12037 A12 2.00205 0.00069 -0.00028 0.00000 -0.00175 2.00029 A13 1.91749 -0.00091 -0.00556 0.00000 -0.00729 1.91020 A14 1.90473 0.00205 -0.00959 0.00000 -0.01149 1.89324 A15 1.94579 -0.00071 0.03738 0.00000 0.04304 1.98882 A16 1.83891 0.00022 0.00156 0.00000 0.00238 1.84129 A17 1.94999 -0.00111 -0.01981 0.00000 -0.02131 1.92868 A18 1.90343 0.00063 -0.00643 0.00000 -0.00806 1.89537 A19 1.93576 0.00016 -0.02072 0.00000 -0.02279 1.91297 A20 1.87183 0.00205 0.06005 0.00000 0.06599 1.93782 A21 1.93994 -0.00265 -0.01494 0.00000 -0.01616 1.92377 A22 1.93055 0.00119 -0.01684 0.00000 -0.01894 1.91161 A23 1.86204 0.00007 -0.00530 0.00000 -0.00415 1.85790 A24 1.92460 -0.00086 -0.00501 0.00000 -0.00653 1.91807 A25 1.85851 0.00218 0.04407 0.00000 0.04726 1.90577 A26 1.93122 -0.00195 -0.00869 0.00000 -0.00921 1.92201 A27 1.95486 -0.00062 -0.02085 0.00000 -0.02222 1.93263 A28 1.92970 -0.00113 -0.00442 0.00000 -0.00492 1.92478 A29 1.95022 0.00049 -0.01869 0.00000 -0.02018 1.93004 A30 1.84089 0.00089 0.00674 0.00000 0.00737 1.84825 D1 1.67241 0.00062 -0.04588 0.00000 -0.04561 1.62681 D2 -2.57478 0.00011 -0.04585 0.00000 -0.04578 -2.62056 D3 -0.39624 -0.00070 -0.06782 0.00000 -0.06797 -0.46420 D4 -1.49633 0.00159 -0.04116 0.00000 -0.04110 -1.53743 D5 0.53967 0.00107 -0.04113 0.00000 -0.04127 0.49840 D6 2.71821 0.00027 -0.06311 0.00000 -0.06346 2.65475 D7 0.01577 0.00106 -0.02657 0.00000 -0.02709 -0.01132 D8 3.10071 0.00113 0.00752 0.00000 0.00718 3.10789 D9 -3.09697 0.00005 -0.03160 0.00000 -0.03190 -3.12886 D10 -0.01203 0.00011 0.00250 0.00000 0.00238 -0.00965 D11 0.98951 -0.00188 -0.01101 0.00000 -0.00994 0.97957 D12 -1.10832 -0.00074 -0.02807 0.00000 -0.02793 -1.13625 D13 3.12624 -0.00020 -0.01827 0.00000 -0.01754 3.10870 D14 -1.07322 -0.00201 -0.03189 0.00000 -0.03142 -1.10464 D15 3.11212 -0.00088 -0.04895 0.00000 -0.04940 3.06272 D16 1.06350 -0.00034 -0.03915 0.00000 -0.03901 1.02449 D17 -3.11821 -0.00184 -0.02853 0.00000 -0.02789 3.13709 D18 1.06713 -0.00071 -0.04558 0.00000 -0.04587 1.02127 D19 -0.98149 -0.00017 -0.03579 0.00000 -0.03548 -1.01697 D20 1.92469 -0.00168 0.19864 0.00000 0.19920 2.12389 D21 -2.35041 -0.00077 0.19224 0.00000 0.19176 -2.15866 D22 -0.24677 0.00092 0.20171 0.00000 0.20146 -0.04531 D23 -1.16392 -0.00170 0.16676 0.00000 0.16721 -0.99672 D24 0.84416 -0.00080 0.16037 0.00000 0.15977 1.00393 D25 2.94781 0.00089 0.16984 0.00000 0.16947 3.11728 D26 2.95603 -0.00127 -0.26283 0.00000 -0.26196 2.69407 D27 0.84628 -0.00411 -0.26721 0.00000 -0.26644 0.57984 D28 -1.25865 -0.00280 -0.29092 0.00000 -0.29115 -1.54980 D29 0.80295 0.00125 -0.26805 0.00000 -0.26812 0.53483 D30 -1.30680 -0.00158 -0.27243 0.00000 -0.27259 -1.57939 D31 2.87145 -0.00027 -0.29614 0.00000 -0.29730 2.57415 D32 -1.22274 0.00124 -0.25512 0.00000 -0.25420 -1.47695 D33 2.95069 -0.00159 -0.25950 0.00000 -0.25868 2.69201 D34 0.84576 -0.00028 -0.28321 0.00000 -0.28339 0.56237 D35 -1.23944 0.00347 0.18554 0.00000 0.18462 -1.05482 D36 0.85938 0.00181 0.20002 0.00000 0.19994 1.05932 D37 2.90410 0.00250 0.19419 0.00000 0.19357 3.09767 D38 2.93071 0.00129 0.18358 0.00000 0.18263 3.11334 D39 -1.25366 -0.00037 0.19806 0.00000 0.19795 -1.05571 D40 0.79106 0.00031 0.19223 0.00000 0.19158 0.98265 D41 0.87519 0.00101 0.20297 0.00000 0.20295 1.07814 D42 2.97401 -0.00066 0.21745 0.00000 0.21827 -3.09091 D43 -1.26446 0.00003 0.21162 0.00000 0.21190 -1.05256 Item Value Threshold Converged? Maximum Force 0.006544 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.495492 0.001800 NO RMS Displacement 0.119870 0.001200 NO Predicted change in Energy=-1.052042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707335 1.283890 0.088078 2 6 0 -1.473050 0.000979 0.251766 3 6 0 0.621663 1.306344 -0.042185 4 6 0 1.484466 0.079639 -0.025924 5 1 0 -1.605024 -0.201791 1.335695 6 1 0 -2.489077 0.083912 -0.171133 7 1 0 2.057267 0.018966 -0.972416 8 1 0 2.247033 0.195465 0.776231 9 1 0 1.162945 2.239564 -0.191248 10 1 0 -1.304781 2.190673 0.060349 11 6 0 0.708559 -1.226796 0.219397 12 1 0 1.264409 -2.077889 -0.222002 13 6 0 -0.694711 -1.157093 -0.395167 14 1 0 -0.627145 -1.005958 -1.490419 15 1 0 0.634759 -1.429799 1.304465 16 1 0 -1.229274 -2.115458 -0.253885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502988 0.000000 3 C 1.335555 2.485600 0.000000 4 C 2.503439 2.971565 1.499833 0.000000 5 H 2.137673 1.110601 3.021781 3.387943 0.000000 6 H 2.163734 1.103645 3.344799 3.976198 1.770227 7 H 3.219892 3.736587 2.140942 1.107984 4.334569 8 H 3.222812 3.761902 2.132061 1.112824 3.912692 9 H 2.118793 3.486545 1.089085 2.189974 3.994174 10 H 1.086263 2.204476 2.122202 3.499116 2.727735 11 C 2.885402 2.503578 2.548093 1.539151 2.765759 12 H 3.909666 3.469847 3.449419 2.177567 3.765609 13 C 2.488390 1.538007 2.815308 2.532718 2.176500 14 H 2.782353 2.182817 3.000608 2.789654 3.096749 15 H 3.262655 2.756476 3.049609 2.184110 2.554527 16 H 3.456144 2.189616 3.896090 3.497828 2.515964 6 7 8 9 10 6 H 0.000000 7 H 4.616874 0.000000 8 H 4.831220 1.767746 0.000000 9 H 4.240815 2.518153 2.507909 0.000000 10 H 2.427876 4.133556 4.136270 2.481000 0.000000 11 C 3.477837 2.188916 2.167900 3.520050 3.969626 12 H 4.331817 2.364011 2.670235 4.318755 4.990099 13 C 2.193179 3.047904 3.443174 3.876822 3.433252 14 H 2.528859 2.919737 3.852534 3.927554 3.616977 15 H 3.771878 3.050677 2.349455 3.997545 4.291557 16 H 2.535978 3.984144 4.299560 4.969191 4.318242 11 12 13 14 15 11 C 0.000000 12 H 1.108225 0.000000 13 C 1.533530 2.171636 0.000000 14 H 2.180905 2.517121 1.107694 0.000000 15 H 1.106358 1.773860 2.174996 3.095710 0.000000 16 H 2.183784 2.494170 1.106427 1.767078 2.524520 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797785 1.237210 0.017444 2 6 0 -1.468339 -0.093917 0.210913 3 6 0 0.528027 1.355622 -0.091693 4 6 0 1.479711 0.198574 -0.020722 5 1 0 -1.605159 -0.271533 1.298648 6 1 0 -2.479581 -0.101273 -0.231091 7 1 0 2.073163 0.151219 -0.955174 8 1 0 2.216241 0.396962 0.789551 9 1 0 1.000697 2.321779 -0.262657 10 1 0 -1.460757 2.095044 -0.050055 11 6 0 0.799219 -1.154175 0.254935 12 1 0 1.425384 -1.974539 -0.148897 13 6 0 -0.593515 -1.209990 -0.384512 14 1 0 -0.516835 -1.089051 -1.482910 15 1 0 0.720395 -1.327601 1.344770 16 1 0 -1.057459 -2.200948 -0.220382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7198143 4.5562807 2.5701282 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 146.5904149929 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 0.001630 0.002267 0.021405 Ang= 2.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999296 -0.004726 -0.005126 -0.036863 Ang= -4.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.501876802269E-02 A.U. after 11 cycles NFock= 10 Conv=0.19D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003193745 -0.000742125 -0.001336654 2 6 0.002039515 0.000555285 0.000086702 3 6 0.001620780 0.000994308 -0.001318224 4 6 0.002425784 -0.000093621 0.004861728 5 1 -0.001170746 0.000286130 0.000043509 6 1 0.000129397 -0.000074301 -0.001101145 7 1 -0.001266732 -0.000288191 -0.000797332 8 1 0.000307807 -0.000009199 -0.001072021 9 1 0.000309524 0.000140327 0.000916809 10 1 -0.000317044 0.000307272 0.000919451 11 6 0.001699572 -0.001594906 -0.004945394 12 1 -0.000018269 0.000670890 0.001391482 13 6 -0.003154758 -0.002289159 0.001465906 14 1 0.000099139 0.000458539 0.000788635 15 1 0.000143202 0.000558891 -0.000453450 16 1 0.000346576 0.001119859 0.000549997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004945394 RMS 0.001533130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003047892 RMS 0.000640012 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 17 ITU= 0 -1 1 0 0 1 0 1 1 1 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00613 0.01274 0.01320 0.01870 Eigenvalues --- 0.02890 0.03115 0.03555 0.04420 0.04850 Eigenvalues --- 0.05339 0.05843 0.06290 0.07391 0.07817 Eigenvalues --- 0.08623 0.09080 0.09690 0.10069 0.11704 Eigenvalues --- 0.12161 0.15534 0.16004 0.18437 0.19063 Eigenvalues --- 0.21507 0.25867 0.27482 0.27999 0.30932 Eigenvalues --- 0.31537 0.32240 0.32419 0.32512 0.32546 Eigenvalues --- 0.32672 0.33153 0.34107 0.35445 0.35713 Eigenvalues --- 0.42663 0.71721 RFO step: Lambda=-4.25545568D-04 EMin= 1.06299118D-03 Quartic linear search produced a step of -0.00651. Iteration 1 RMS(Cart)= 0.03011328 RMS(Int)= 0.00051840 Iteration 2 RMS(Cart)= 0.00060847 RMS(Int)= 0.00008573 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84024 -0.00053 -0.00003 -0.00229 -0.00226 2.83798 R2 2.52383 0.00305 0.00000 -0.00047 -0.00045 2.52338 R3 2.05274 0.00041 0.00000 0.00174 0.00174 2.05448 R4 2.09873 0.00013 0.00000 0.00171 0.00172 2.10045 R5 2.08559 0.00030 0.00001 0.00174 0.00175 2.08734 R6 2.90641 -0.00044 -0.00002 -0.00241 -0.00239 2.90402 R7 2.83427 0.00157 0.00002 0.00430 0.00427 2.83855 R8 2.05807 0.00015 0.00000 0.00190 0.00190 2.05997 R9 2.09379 0.00004 0.00000 -0.00108 -0.00107 2.09271 R10 2.10293 -0.00056 0.00000 -0.00316 -0.00316 2.09977 R11 2.90857 0.00039 0.00000 -0.00200 -0.00206 2.90652 R12 2.09424 -0.00108 -0.00001 -0.00426 -0.00427 2.08997 R13 2.89795 0.00121 0.00000 0.00174 0.00174 2.89969 R14 2.09071 -0.00056 0.00000 -0.00271 -0.00270 2.08801 R15 2.09324 -0.00071 0.00000 -0.00396 -0.00395 2.08928 R16 2.09084 -0.00107 -0.00001 -0.00541 -0.00542 2.08542 A1 2.13168 -0.00020 -0.00003 0.00403 0.00378 2.13546 A2 2.02096 -0.00010 0.00002 -0.00320 -0.00312 2.01784 A3 2.13031 0.00030 0.00001 -0.00053 -0.00046 2.12986 A4 1.89935 -0.00034 0.00003 -0.00011 -0.00010 1.89925 A5 1.94244 0.00001 -0.00003 -0.00406 -0.00403 1.93841 A6 1.91674 0.00058 0.00002 0.00584 0.00573 1.92247 A7 1.85282 0.00002 0.00000 -0.00043 -0.00043 1.85239 A8 1.91048 0.00036 0.00004 0.00551 0.00555 1.91603 A9 1.94045 -0.00064 -0.00006 -0.00671 -0.00670 1.93375 A10 2.16233 -0.00014 0.00000 0.00005 -0.00025 2.16208 A11 2.12037 0.00023 -0.00001 -0.00040 -0.00027 2.12010 A12 2.00029 -0.00009 0.00001 0.00049 0.00064 2.00093 A13 1.91020 -0.00036 -0.00001 -0.00396 -0.00390 1.90630 A14 1.89324 0.00056 -0.00002 0.01077 0.01088 1.90412 A15 1.98882 -0.00030 0.00010 -0.00597 -0.00629 1.98253 A16 1.84129 0.00013 0.00000 -0.00305 -0.00308 1.83821 A17 1.92868 -0.00035 -0.00006 -0.00323 -0.00323 1.92545 A18 1.89537 0.00038 -0.00001 0.00607 0.00618 1.90155 A19 1.91297 0.00012 -0.00006 0.00266 0.00271 1.91568 A20 1.93782 0.00070 0.00017 -0.00553 -0.00566 1.93216 A21 1.92377 -0.00094 -0.00005 0.00295 0.00299 1.92676 A22 1.91161 0.00049 -0.00005 0.00021 0.00028 1.91189 A23 1.85790 -0.00006 -0.00003 -0.00546 -0.00554 1.85236 A24 1.91807 -0.00032 -0.00001 0.00520 0.00528 1.92336 A25 1.90577 0.00080 0.00014 0.00251 0.00247 1.90824 A26 1.92201 -0.00066 -0.00003 0.00481 0.00479 1.92680 A27 1.93263 -0.00023 -0.00007 -0.00282 -0.00281 1.92982 A28 1.92478 -0.00067 -0.00001 0.00213 0.00213 1.92691 A29 1.93004 0.00024 -0.00006 -0.00052 -0.00051 1.92953 A30 1.84825 0.00047 0.00002 -0.00626 -0.00626 1.84199 D1 1.62681 0.00049 -0.00016 0.03377 0.03360 1.66040 D2 -2.62056 0.00031 -0.00016 0.03085 0.03070 -2.58986 D3 -0.46420 -0.00009 -0.00024 0.02361 0.02341 -0.44080 D4 -1.53743 0.00086 -0.00015 0.04826 0.04810 -1.48932 D5 0.49840 0.00068 -0.00015 0.04533 0.04521 0.54360 D6 2.65475 0.00028 -0.00022 0.03810 0.03791 2.69266 D7 -0.01132 0.00049 -0.00009 0.01516 0.01512 0.00380 D8 3.10789 0.00040 0.00003 0.02342 0.02349 3.13138 D9 -3.12886 0.00011 -0.00011 -0.00020 -0.00028 -3.12914 D10 -0.00965 0.00002 0.00001 0.00806 0.00809 -0.00156 D11 0.97957 -0.00077 -0.00005 -0.02259 -0.02267 0.95690 D12 -1.13625 -0.00004 -0.00010 -0.02985 -0.02996 -1.16621 D13 3.10870 -0.00008 -0.00007 -0.02340 -0.02349 3.08521 D14 -1.10464 -0.00092 -0.00012 -0.02939 -0.02953 -1.13417 D15 3.06272 -0.00019 -0.00017 -0.03666 -0.03681 3.02591 D16 1.02449 -0.00023 -0.00014 -0.03020 -0.03035 0.99414 D17 3.13709 -0.00079 -0.00011 -0.02828 -0.02841 3.10868 D18 1.02127 -0.00006 -0.00016 -0.03554 -0.03569 0.98558 D19 -1.01697 -0.00010 -0.00013 -0.02909 -0.02923 -1.04619 D20 2.12389 -0.00093 0.00070 -0.06550 -0.06482 2.05907 D21 -2.15866 -0.00067 0.00069 -0.06538 -0.06466 -2.22332 D22 -0.04531 0.00003 0.00072 -0.05381 -0.05307 -0.09838 D23 -0.99672 -0.00085 0.00059 -0.07324 -0.07266 -1.06937 D24 1.00393 -0.00059 0.00057 -0.07312 -0.07250 0.93142 D25 3.11728 0.00011 0.00061 -0.06155 -0.06091 3.05636 D26 2.69407 -0.00004 -0.00094 0.04766 0.04668 2.74075 D27 0.57984 -0.00119 -0.00095 0.04920 0.04821 0.62805 D28 -1.54980 -0.00061 -0.00103 0.04433 0.04331 -1.50649 D29 0.53483 0.00093 -0.00095 0.05989 0.05894 0.59377 D30 -1.57939 -0.00021 -0.00097 0.06143 0.06047 -1.51892 D31 2.57415 0.00037 -0.00105 0.05656 0.05557 2.62972 D32 -1.47695 0.00076 -0.00091 0.06185 0.06089 -1.41606 D33 2.69201 -0.00039 -0.00093 0.06339 0.06242 2.75443 D34 0.56237 0.00019 -0.00101 0.05852 0.05752 0.61988 D35 -1.05482 0.00124 0.00067 -0.01503 -0.01430 -1.06912 D36 1.05932 0.00051 0.00071 -0.00613 -0.00540 1.05392 D37 3.09767 0.00083 0.00069 -0.01283 -0.01209 3.08557 D38 3.11334 0.00032 0.00066 -0.01493 -0.01422 3.09912 D39 -1.05571 -0.00041 0.00070 -0.00603 -0.00532 -1.06102 D40 0.98265 -0.00009 0.00069 -0.01273 -0.01201 0.97063 D41 1.07814 0.00030 0.00072 -0.01145 -0.01073 1.06741 D42 -3.09091 -0.00043 0.00077 -0.00255 -0.00183 -3.09274 D43 -1.05256 -0.00011 0.00075 -0.00925 -0.00852 -1.06108 Item Value Threshold Converged? Maximum Force 0.003048 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.110208 0.001800 NO RMS Displacement 0.030121 0.001200 NO Predicted change in Energy=-2.307507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706103 1.282569 0.097125 2 6 0 -1.476200 0.000804 0.236438 3 6 0 0.623351 1.307747 -0.025282 4 6 0 1.486071 0.078229 -0.042222 5 1 0 -1.645561 -0.200165 1.316430 6 1 0 -2.478104 0.087994 -0.220357 7 1 0 2.010869 0.014429 -1.015304 8 1 0 2.289189 0.187128 0.717911 9 1 0 1.167113 2.246138 -0.135001 10 1 0 -1.302741 2.191407 0.094370 11 6 0 0.710934 -1.221450 0.232793 12 1 0 1.264932 -2.082731 -0.184870 13 6 0 -0.689449 -1.160360 -0.391490 14 1 0 -0.617729 -1.029343 -1.486956 15 1 0 0.636325 -1.402537 1.320223 16 1 0 -1.222191 -2.115212 -0.242207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501793 0.000000 3 C 1.335315 2.486909 0.000000 4 C 2.505091 2.976356 1.502094 0.000000 5 H 2.137238 1.111510 3.036767 3.424990 0.000000 6 H 2.160508 1.104570 3.338394 3.968187 1.771406 7 H 3.198064 3.704956 2.139631 1.107416 4.341948 8 H 3.249176 3.800618 2.140827 1.111153 3.998810 9 H 2.119265 3.488065 1.090088 2.193210 4.000272 10 H 1.087185 2.202048 2.122499 3.501664 2.707503 11 C 2.880367 2.505488 2.543838 1.538063 2.787537 12 H 3.910210 3.468778 3.454335 2.176924 3.777423 13 C 2.491370 1.536740 2.819416 2.527643 2.180164 14 H 2.803937 2.183636 3.023039 2.782076 3.098863 15 H 3.241586 2.758028 3.025920 2.184260 2.579286 16 H 3.453463 2.184294 3.894833 3.490825 2.505194 6 7 8 9 10 6 H 0.000000 7 H 4.559411 0.000000 8 H 4.859760 1.763893 0.000000 9 H 4.237036 2.543106 2.495203 0.000000 10 H 2.429995 4.117114 4.160277 2.481085 0.000000 11 C 3.477061 2.185171 2.170328 3.516751 3.965053 12 H 4.327080 2.375736 2.648844 4.330261 4.993913 13 C 2.187912 3.010148 3.452359 3.888037 3.441878 14 H 2.512710 2.867306 3.845961 3.967647 3.652816 15 H 3.780839 3.058079 2.371028 3.963867 4.263699 16 H 2.536121 3.947876 4.307248 4.974096 4.320502 11 12 13 14 15 11 C 0.000000 12 H 1.105965 0.000000 13 C 1.534449 2.170959 0.000000 14 H 2.181693 2.519814 1.105602 0.000000 15 H 1.104927 1.767233 2.178598 3.097125 0.000000 16 H 2.182064 2.487995 1.103558 1.758944 2.530449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795260 1.237680 0.020424 2 6 0 -1.472181 -0.091407 0.195600 3 6 0 0.530816 1.356179 -0.082274 4 6 0 1.481114 0.193670 -0.039937 5 1 0 -1.646004 -0.265150 1.279599 6 1 0 -2.469318 -0.094734 -0.279565 7 1 0 2.026747 0.133552 -1.001728 8 1 0 2.260214 0.388756 0.727921 9 1 0 1.006559 2.327461 -0.218551 10 1 0 -1.456473 2.099457 -0.025500 11 6 0 0.798011 -1.148740 0.271421 12 1 0 1.420867 -1.981442 -0.105164 13 6 0 -0.591532 -1.213451 -0.376279 14 1 0 -0.509688 -1.117168 -1.474635 15 1 0 0.717086 -1.295428 1.363574 16 1 0 -1.055804 -2.198899 -0.199684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7247972 4.5527543 2.5680447 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 146.5902622342 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001792 0.000076 0.000692 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.535833824617E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002907462 0.000057775 -0.000492759 2 6 0.000902251 0.000639311 -0.000441771 3 6 0.003128236 0.000621378 -0.000339089 4 6 0.001407557 0.000976304 0.003913712 5 1 -0.000712521 0.000149451 -0.000570286 6 1 -0.000006404 -0.000005075 -0.000733904 7 1 -0.000905292 -0.000147674 -0.001261536 8 1 -0.000065861 0.000287996 -0.000436854 9 1 0.000033815 -0.000513610 0.000357010 10 1 -0.000054971 0.000103916 0.000646037 11 6 0.001096040 -0.001228312 -0.005113812 12 1 0.000646475 -0.000083799 0.000660228 13 6 -0.002293604 -0.002462730 0.002758774 14 1 0.000432981 0.001196854 -0.000097343 15 1 -0.000337210 0.000855611 0.000215417 16 1 -0.000364031 -0.000447395 0.000936173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005113812 RMS 0.001414019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003142278 RMS 0.000588396 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -3.40D-04 DEPred=-2.31D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.3001D+00 8.0446D-01 Trust test= 1.47D+00 RLast= 2.68D-01 DXMaxT set to 8.04D-01 ITU= 1 0 -1 1 0 0 1 0 1 1 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00380 0.01261 0.01344 0.01881 Eigenvalues --- 0.02863 0.03107 0.03817 0.04232 0.04697 Eigenvalues --- 0.04849 0.05359 0.05926 0.07349 0.07839 Eigenvalues --- 0.08257 0.09087 0.09204 0.09853 0.11657 Eigenvalues --- 0.12163 0.15541 0.16024 0.18383 0.19019 Eigenvalues --- 0.21623 0.27394 0.27641 0.27970 0.31462 Eigenvalues --- 0.31570 0.32187 0.32425 0.32513 0.32561 Eigenvalues --- 0.32766 0.33954 0.35020 0.35636 0.35876 Eigenvalues --- 0.42833 0.68761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-1.29595286D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.45129 -1.45129 Iteration 1 RMS(Cart)= 0.08390629 RMS(Int)= 0.00370876 Iteration 2 RMS(Cart)= 0.00445243 RMS(Int)= 0.00091614 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00091613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83798 0.00033 -0.00328 -0.00057 -0.00354 2.83444 R2 2.52338 0.00314 -0.00066 0.00041 -0.00014 2.52324 R3 2.05448 0.00012 0.00253 0.00101 0.00354 2.05802 R4 2.10045 -0.00047 0.00249 -0.00302 -0.00053 2.09992 R5 2.08734 0.00031 0.00254 0.00140 0.00394 2.09127 R6 2.90402 0.00006 -0.00347 0.00381 0.00031 2.90433 R7 2.83855 -0.00002 0.00620 -0.00768 -0.00165 2.83690 R8 2.05997 -0.00046 0.00275 -0.00115 0.00160 2.06157 R9 2.09271 0.00069 -0.00156 0.00245 0.00089 2.09361 R10 2.09977 -0.00032 -0.00458 -0.00340 -0.00798 2.09179 R11 2.90652 0.00077 -0.00298 0.00548 0.00207 2.90858 R12 2.08997 0.00014 -0.00620 0.00029 -0.00591 2.08406 R13 2.89969 0.00073 0.00252 0.00832 0.01105 2.91074 R14 2.08801 0.00009 -0.00393 0.00465 0.00072 2.08873 R15 2.08928 0.00027 -0.00574 0.00529 -0.00045 2.08884 R16 2.08542 0.00069 -0.00787 0.00356 -0.00430 2.08112 A1 2.13546 -0.00021 0.00549 0.00972 0.01253 2.14799 A2 2.01784 0.00005 -0.00453 -0.00654 -0.01010 2.00774 A3 2.12986 0.00016 -0.00066 -0.00307 -0.00272 2.12713 A4 1.89925 -0.00035 -0.00014 -0.00493 -0.00454 1.89471 A5 1.93841 0.00013 -0.00584 -0.00377 -0.00883 1.92958 A6 1.92247 0.00049 0.00832 0.02237 0.02829 1.95076 A7 1.85239 0.00002 -0.00063 -0.00257 -0.00356 1.84883 A8 1.91603 0.00002 0.00805 -0.00693 0.00116 1.91719 A9 1.93375 -0.00034 -0.00973 -0.00539 -0.01391 1.91984 A10 2.16208 -0.00016 -0.00037 0.00160 -0.00174 2.16034 A11 2.12010 0.00036 -0.00039 0.00369 0.00477 2.12487 A12 2.00093 -0.00020 0.00093 -0.00547 -0.00310 1.99784 A13 1.90630 -0.00039 -0.00566 -0.00701 -0.01204 1.89427 A14 1.90412 0.00000 0.01579 -0.00088 0.01613 1.92025 A15 1.98253 0.00010 -0.00913 -0.00311 -0.01588 1.96666 A16 1.83821 0.00034 -0.00447 0.01186 0.00708 1.84529 A17 1.92545 -0.00038 -0.00469 -0.00611 -0.01049 1.91496 A18 1.90155 0.00035 0.00897 0.00651 0.01678 1.91833 A19 1.91568 -0.00002 0.00394 0.00590 0.01094 1.92662 A20 1.93216 0.00081 -0.00822 0.01207 0.00113 1.93329 A21 1.92676 -0.00094 0.00434 -0.01506 -0.01031 1.91645 A22 1.91189 0.00050 0.00040 0.00587 0.00707 1.91896 A23 1.85236 0.00019 -0.00803 0.00892 0.00052 1.85288 A24 1.92336 -0.00056 0.00767 -0.01774 -0.00936 1.91400 A25 1.90824 0.00060 0.00358 0.01378 0.01487 1.92310 A26 1.92680 -0.00081 0.00696 -0.01700 -0.00964 1.91716 A27 1.92982 0.00000 -0.00408 0.00325 0.00024 1.93006 A28 1.92691 -0.00077 0.00309 -0.01802 -0.01412 1.91279 A29 1.92953 0.00031 -0.00074 0.00076 0.00067 1.93020 A30 1.84199 0.00067 -0.00909 0.01670 0.00722 1.84922 D1 1.66040 0.00028 0.04876 0.04852 0.09735 1.75775 D2 -2.58986 0.00016 0.04456 0.04029 0.08540 -2.50446 D3 -0.44080 0.00017 0.03397 0.04647 0.08123 -0.35957 D4 -1.48932 0.00050 0.06981 0.06278 0.13260 -1.35672 D5 0.54360 0.00039 0.06561 0.05454 0.12065 0.66425 D6 2.69266 0.00039 0.05502 0.06072 0.11649 2.80915 D7 0.00380 0.00041 0.02194 0.02796 0.05070 0.05449 D8 3.13138 0.00017 0.03409 0.01078 0.04541 -3.10640 D9 -3.12914 0.00017 -0.00041 0.01281 0.01311 -3.11604 D10 -0.00156 -0.00007 0.01174 -0.00437 0.00782 0.00626 D11 0.95690 -0.00115 -0.03291 -0.08075 -0.11381 0.84309 D12 -1.16621 -0.00005 -0.04347 -0.05642 -0.09967 -1.26588 D13 3.08521 -0.00037 -0.03409 -0.06858 -0.10284 2.98237 D14 -1.13417 -0.00103 -0.04286 -0.08427 -0.12700 -1.26117 D15 3.02591 0.00006 -0.05343 -0.05994 -0.11286 2.91305 D16 0.99414 -0.00026 -0.04405 -0.07211 -0.11603 0.87811 D17 3.10868 -0.00088 -0.04123 -0.07370 -0.11516 2.99351 D18 0.98558 0.00022 -0.05180 -0.04937 -0.10102 0.88455 D19 -1.04619 -0.00010 -0.04242 -0.06154 -0.10420 -1.15039 D20 2.05907 -0.00070 -0.09407 -0.08660 -0.18083 1.87824 D21 -2.22332 -0.00050 -0.09384 -0.07677 -0.17028 -2.39360 D22 -0.09838 0.00002 -0.07702 -0.07115 -0.14783 -0.24621 D23 -1.06937 -0.00048 -0.10545 -0.07054 -0.17595 -1.24532 D24 0.93142 -0.00028 -0.10522 -0.06071 -0.16540 0.76603 D25 3.05636 0.00024 -0.08840 -0.05509 -0.14295 2.91341 D26 2.74075 0.00016 0.06775 0.05642 0.12390 2.86465 D27 0.62805 -0.00097 0.06997 0.03740 0.10694 0.73500 D28 -1.50649 -0.00017 0.06285 0.06194 0.12491 -1.38158 D29 0.59377 0.00089 0.08554 0.07250 0.15819 0.75196 D30 -1.51892 -0.00025 0.08776 0.05348 0.14123 -1.37769 D31 2.62972 0.00056 0.08065 0.07802 0.15920 2.78892 D32 -1.41606 0.00049 0.08836 0.05793 0.14598 -1.27008 D33 2.75443 -0.00065 0.09058 0.03891 0.12903 2.88345 D34 0.61988 0.00016 0.08347 0.06345 0.14700 0.76688 D35 -1.06912 0.00141 -0.02076 0.03802 0.01821 -1.05091 D36 1.05392 0.00029 -0.00784 0.01430 0.00675 1.06067 D37 3.08557 0.00082 -0.01755 0.02436 0.00750 3.09308 D38 3.09912 0.00058 -0.02064 0.01904 -0.00098 3.09815 D39 -1.06102 -0.00054 -0.00772 -0.00468 -0.01244 -1.07346 D40 0.97063 0.00000 -0.01743 0.00538 -0.01169 0.95895 D41 1.06741 0.00039 -0.01557 0.01505 -0.00030 1.06711 D42 -3.09274 -0.00073 -0.00265 -0.00867 -0.01176 -3.10450 D43 -1.06108 -0.00020 -0.01237 0.00139 -0.01101 -1.07209 Item Value Threshold Converged? Maximum Force 0.003142 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.301077 0.001800 NO RMS Displacement 0.083569 0.001200 NO Predicted change in Energy=-5.980132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696720 1.279855 0.124675 2 6 0 -1.485082 0.005240 0.184728 3 6 0 0.635117 1.309223 0.034031 4 6 0 1.490801 0.081594 -0.085986 5 1 0 -1.766856 -0.186856 1.242334 6 1 0 -2.437428 0.110911 -0.368948 7 1 0 1.882809 0.025354 -1.120676 8 1 0 2.379783 0.173927 0.567065 9 1 0 1.189201 2.248923 0.024323 10 1 0 -1.289151 2.191542 0.187113 11 6 0 0.725267 -1.210647 0.250281 12 1 0 1.279865 -2.091569 -0.113929 13 6 0 -0.685753 -1.185916 -0.366907 14 1 0 -0.607958 -1.108509 -1.466811 15 1 0 0.649588 -1.326496 1.346893 16 1 0 -1.212776 -2.131926 -0.166585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499921 0.000000 3 C 1.335242 2.493657 0.000000 4 C 2.503089 2.989147 1.501223 0.000000 5 H 2.132039 1.111228 3.076966 3.528289 0.000000 6 H 2.154102 1.106655 3.322481 3.938516 1.770470 7 H 3.127082 3.612087 2.130352 1.107888 4.353033 8 H 3.299039 3.887392 2.148692 1.106928 4.216724 9 H 2.122702 3.494515 1.090935 2.190992 4.019309 10 H 1.089058 2.195065 2.122435 3.500657 2.645462 11 C 2.870614 2.523554 2.530738 1.539157 2.871061 12 H 3.915395 3.482921 3.464531 2.183555 3.840558 13 C 2.514318 1.536906 2.851520 2.534341 2.180954 14 H 2.871409 2.176549 3.105349 2.779894 3.087387 15 H 3.177959 2.771456 2.944627 2.177958 2.673745 16 H 3.462859 2.182900 3.911069 3.495067 2.464824 6 7 8 9 10 6 H 0.000000 7 H 4.385984 0.000000 8 H 4.907709 1.765652 0.000000 9 H 4.228261 2.595452 2.453093 0.000000 10 H 2.440649 4.057587 4.204309 2.484356 0.000000 11 C 3.483188 2.178789 2.180554 3.497844 3.954334 12 H 4.328304 2.420423 2.608840 4.343640 5.003550 13 C 2.179478 2.938172 3.481234 3.932764 3.475377 14 H 2.457488 2.758510 3.835087 4.089696 3.753642 15 H 3.813124 3.072007 2.419292 3.850194 4.180956 16 H 2.563404 3.891888 4.331476 4.999778 4.338584 11 12 13 14 15 11 C 0.000000 12 H 1.102838 0.000000 13 C 1.540296 2.178959 0.000000 14 H 2.176311 2.522017 1.105365 0.000000 15 H 1.105308 1.765387 2.177157 3.089640 0.000000 16 H 2.185988 2.493524 1.101280 1.761754 2.531350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699910 1.290737 0.026624 2 6 0 -1.486305 0.018966 0.144712 3 6 0 0.632865 1.318866 -0.049470 4 6 0 1.492477 0.088924 -0.093960 5 1 0 -1.780477 -0.117580 1.207560 6 1 0 -2.432086 0.092569 -0.425170 7 1 0 1.897112 -0.021004 -1.119437 8 1 0 2.373286 0.218139 0.563892 9 1 0 1.185081 2.258229 -0.102342 10 1 0 -1.294939 2.202845 0.033527 11 6 0 0.725598 -1.185750 0.301143 12 1 0 1.286389 -2.083230 -0.009172 13 6 0 -0.677887 -1.197579 -0.333367 14 1 0 -0.586927 -1.178356 -1.434815 15 1 0 0.636874 -1.243531 1.401368 16 1 0 -1.205341 -2.133069 -0.089504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7169684 4.5392005 2.5495037 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 146.4747589223 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 0.006176 -0.000649 0.035122 Ang= 4.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.602428765612E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002004053 0.000811757 0.001274360 2 6 -0.000317626 -0.001049673 -0.000734112 3 6 0.003287465 0.001416899 -0.000289874 4 6 -0.001630639 -0.001250717 0.001015546 5 1 -0.000137254 -0.000012800 -0.000281089 6 1 -0.000028330 0.000078488 -0.000331630 7 1 0.000319175 -0.000072815 -0.001317164 8 1 0.000092831 -0.000236638 0.000607614 9 1 -0.000839071 -0.000581624 -0.000402779 10 1 0.000379842 -0.000179986 0.000130474 11 6 -0.002309102 0.000602148 -0.001858081 12 1 0.000893408 -0.000267824 -0.000401423 13 6 0.002904446 0.000827709 0.001709506 14 1 0.000069560 0.000532733 -0.000706667 15 1 -0.000160220 0.000361054 0.000495746 16 1 -0.000520433 -0.000978711 0.001089575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003287465 RMS 0.001079261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002554617 RMS 0.000522602 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -6.66D-04 DEPred=-5.98D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-01 DXNew= 1.3529D+00 2.1703D+00 Trust test= 1.11D+00 RLast= 7.23D-01 DXMaxT set to 1.35D+00 ITU= 1 1 0 -1 1 0 0 1 0 1 1 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00084 0.00314 0.01288 0.01385 0.01880 Eigenvalues --- 0.02915 0.03061 0.03973 0.04171 0.04591 Eigenvalues --- 0.04868 0.05405 0.05812 0.07433 0.07932 Eigenvalues --- 0.08212 0.09254 0.09342 0.09704 0.11726 Eigenvalues --- 0.12148 0.15694 0.16016 0.18408 0.19061 Eigenvalues --- 0.21689 0.27514 0.27942 0.28514 0.31445 Eigenvalues --- 0.31578 0.32269 0.32411 0.32542 0.32579 Eigenvalues --- 0.32755 0.34041 0.34976 0.35606 0.35814 Eigenvalues --- 0.43001 0.67928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-5.18008302D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13322 -0.12079 -0.01243 Iteration 1 RMS(Cart)= 0.03044867 RMS(Int)= 0.00051780 Iteration 2 RMS(Cart)= 0.00059342 RMS(Int)= 0.00023048 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00023048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83444 0.00077 -0.00050 0.00200 0.00151 2.83595 R2 2.52324 0.00193 -0.00002 0.00196 0.00198 2.52522 R3 2.05802 -0.00035 0.00049 -0.00108 -0.00058 2.05744 R4 2.09992 -0.00023 -0.00005 0.00016 0.00011 2.10003 R5 2.09127 0.00020 0.00055 0.00067 0.00122 2.09249 R6 2.90433 -0.00032 0.00001 -0.00137 -0.00143 2.90290 R7 2.83690 0.00024 -0.00017 0.00082 0.00069 2.83759 R8 2.06157 -0.00092 0.00024 -0.00366 -0.00343 2.05814 R9 2.09361 0.00135 0.00011 0.00544 0.00555 2.09915 R10 2.09179 0.00041 -0.00110 0.00085 -0.00025 2.09154 R11 2.90858 -0.00115 0.00025 -0.00672 -0.00652 2.90207 R12 2.08406 0.00080 -0.00084 0.00351 0.00267 2.08673 R13 2.91074 -0.00255 0.00149 -0.01059 -0.00906 2.90167 R14 2.08873 0.00046 0.00006 0.00180 0.00186 2.09059 R15 2.08884 0.00075 -0.00011 0.00322 0.00311 2.09195 R16 2.08112 0.00129 -0.00064 0.00588 0.00523 2.08635 A1 2.14799 -0.00054 0.00172 0.00210 0.00308 2.15107 A2 2.00774 0.00048 -0.00138 0.00061 -0.00048 2.00726 A3 2.12713 0.00006 -0.00037 -0.00231 -0.00238 2.12475 A4 1.89471 0.00000 -0.00061 -0.00142 -0.00183 1.89289 A5 1.92958 0.00002 -0.00123 -0.00341 -0.00436 1.92522 A6 1.95076 0.00000 0.00384 0.00590 0.00894 1.95970 A7 1.84883 0.00003 -0.00048 -0.00020 -0.00080 1.84803 A8 1.91719 -0.00019 0.00022 0.00007 0.00042 1.91761 A9 1.91984 0.00014 -0.00194 -0.00128 -0.00291 1.91693 A10 2.16034 -0.00083 -0.00023 -0.00518 -0.00608 2.15425 A11 2.12487 0.00001 0.00063 -0.00228 -0.00132 2.12355 A12 1.99784 0.00082 -0.00040 0.00743 0.00735 2.00519 A13 1.89427 -0.00012 -0.00165 0.00132 -0.00014 1.89412 A14 1.92025 -0.00017 0.00228 0.00246 0.00497 1.92523 A15 1.96666 0.00065 -0.00219 -0.00073 -0.00371 1.96295 A16 1.84529 0.00028 0.00090 0.00053 0.00135 1.84664 A17 1.91496 -0.00027 -0.00144 0.00091 -0.00044 1.91451 A18 1.91833 -0.00040 0.00231 -0.00433 -0.00171 1.91662 A19 1.92662 -0.00047 0.00149 -0.00560 -0.00380 1.92283 A20 1.93329 0.00032 0.00008 -0.00189 -0.00246 1.93083 A21 1.91645 -0.00021 -0.00134 0.00013 -0.00114 1.91531 A22 1.91896 0.00023 0.00095 0.00282 0.00393 1.92289 A23 1.85288 0.00023 0.00000 0.00104 0.00093 1.85381 A24 1.91400 -0.00011 -0.00118 0.00369 0.00271 1.91671 A25 1.92310 0.00075 0.00201 0.00604 0.00742 1.93052 A26 1.91716 -0.00041 -0.00122 0.00079 -0.00039 1.91677 A27 1.93006 -0.00031 0.00000 -0.00679 -0.00648 1.92358 A28 1.91279 -0.00021 -0.00185 0.00369 0.00201 1.91480 A29 1.93020 -0.00031 0.00008 -0.00501 -0.00472 1.92547 A30 1.84922 0.00047 0.00088 0.00115 0.00193 1.85115 D1 1.75775 0.00026 0.01339 0.04395 0.05729 1.81504 D2 -2.50446 0.00030 0.01176 0.04100 0.05288 -2.45158 D3 -0.35957 0.00051 0.01111 0.04107 0.05229 -0.30728 D4 -1.35672 0.00007 0.01826 0.02753 0.04575 -1.31097 D5 0.66425 0.00011 0.01664 0.02458 0.04134 0.70559 D6 2.80915 0.00031 0.01599 0.02465 0.04075 2.84989 D7 0.05449 -0.00008 0.00694 -0.01356 -0.00649 0.04800 D8 -3.10640 -0.00019 0.00634 -0.01584 -0.00937 -3.11576 D9 -3.11604 0.00013 0.00174 0.00402 0.00584 -3.11019 D10 0.00626 0.00003 0.00114 0.00174 0.00297 0.00923 D11 0.84309 -0.00021 -0.01544 -0.03166 -0.04717 0.79592 D12 -1.26588 -0.00016 -0.01365 -0.04061 -0.05420 -1.32008 D13 2.98237 -0.00030 -0.01399 -0.03847 -0.05251 2.92986 D14 -1.26117 -0.00007 -0.01729 -0.03378 -0.05105 -1.31222 D15 2.91305 -0.00002 -0.01549 -0.04273 -0.05808 2.85497 D16 0.87811 -0.00017 -0.01584 -0.04059 -0.05638 0.82173 D17 2.99351 -0.00007 -0.01570 -0.03283 -0.04863 2.94488 D18 0.88455 -0.00002 -0.01390 -0.04178 -0.05567 0.82889 D19 -1.15039 -0.00017 -0.01424 -0.03964 -0.05397 -1.20436 D20 1.87824 0.00005 -0.02490 -0.01940 -0.04431 1.83393 D21 -2.39360 0.00023 -0.02349 -0.01669 -0.04006 -2.43366 D22 -0.24621 0.00006 -0.02035 -0.02100 -0.04124 -0.28745 D23 -1.24532 0.00016 -0.02434 -0.01718 -0.04154 -1.28686 D24 0.76603 0.00034 -0.02294 -0.01448 -0.03729 0.72874 D25 2.91341 0.00016 -0.01980 -0.01878 -0.03847 2.87494 D26 2.86465 0.00023 0.01709 0.02481 0.04187 2.90651 D27 0.73500 0.00004 0.01485 0.02633 0.04113 0.77613 D28 -1.38158 0.00010 0.01718 0.02285 0.04009 -1.34149 D29 0.75196 0.00013 0.02181 0.02298 0.04483 0.79679 D30 -1.37769 -0.00006 0.01957 0.02449 0.04409 -1.33359 D31 2.78892 0.00001 0.02190 0.02101 0.04305 2.83198 D32 -1.27008 0.00018 0.02020 0.02429 0.04443 -1.22565 D33 2.88345 -0.00001 0.01796 0.02581 0.04370 2.92715 D34 0.76688 0.00005 0.02030 0.02233 0.04266 0.80954 D35 -1.05091 0.00002 0.00225 -0.00019 0.00234 -1.04857 D36 1.06067 -0.00014 0.00083 0.00700 0.00792 1.06859 D37 3.09308 0.00012 0.00085 0.00767 0.00871 3.10178 D38 3.09815 0.00024 -0.00031 0.00623 0.00612 3.10427 D39 -1.07346 0.00008 -0.00172 0.01342 0.01170 -1.06176 D40 0.95895 0.00034 -0.00171 0.01409 0.01249 0.97143 D41 1.06711 -0.00010 -0.00017 0.00119 0.00111 1.06822 D42 -3.10450 -0.00027 -0.00159 0.00838 0.00669 -3.09780 D43 -1.07209 0.00000 -0.00157 0.00905 0.00747 -1.06462 Item Value Threshold Converged? Maximum Force 0.002555 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.112064 0.001800 NO RMS Displacement 0.030441 0.001200 NO Predicted change in Energy=-1.094763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692514 1.279920 0.146706 2 6 0 -1.486583 0.006633 0.165713 3 6 0 0.640148 1.310910 0.053313 4 6 0 1.487298 0.080985 -0.102851 5 1 0 -1.816115 -0.186895 1.209226 6 1 0 -2.413814 0.123092 -0.428250 7 1 0 1.839066 0.025985 -1.155070 8 1 0 2.400906 0.162656 0.516540 9 1 0 1.192568 2.249455 0.065639 10 1 0 -1.282140 2.191349 0.230458 11 6 0 0.727757 -1.204387 0.256756 12 1 0 1.288196 -2.088693 -0.094364 13 6 0 -0.679435 -1.191051 -0.357566 14 1 0 -0.604683 -1.140120 -1.460877 15 1 0 0.656030 -1.300732 1.356509 16 1 0 -1.205979 -2.134460 -0.130283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500721 0.000000 3 C 1.336290 2.497349 0.000000 4 C 2.500261 2.986909 1.501588 0.000000 5 H 2.131425 1.111289 3.100448 3.564525 0.000000 6 H 2.152138 1.107300 3.312023 3.914886 1.770498 7 H 3.110606 3.578377 2.132751 1.110824 4.358389 8 H 3.309728 3.906404 2.152518 1.106794 4.287803 9 H 2.121345 3.495442 1.089122 2.194884 4.036801 10 H 1.088750 2.195215 2.121731 3.497788 2.626625 11 C 2.863750 2.525502 2.525031 1.535708 2.900651 12 H 3.915211 3.486750 3.463968 2.178810 3.866901 13 C 2.521935 1.536150 2.858308 2.525408 2.180644 14 H 2.906653 2.176830 3.138459 2.776998 3.083125 15 H 3.153087 2.778127 2.918775 2.174828 2.715479 16 H 3.463864 2.179595 3.913114 3.487504 2.441221 6 7 8 9 10 6 H 0.000000 7 H 4.315633 0.000000 8 H 4.906702 1.768791 0.000000 9 H 4.215606 2.617615 2.453186 0.000000 10 H 2.447911 4.043564 4.214530 2.480871 0.000000 11 C 3.478636 2.177630 2.176170 3.490214 3.946061 12 H 4.325315 2.429077 2.584550 4.342150 5.003088 13 C 2.177163 2.908614 3.476360 3.939616 3.485635 14 H 2.436182 2.724927 3.826351 4.129114 3.797137 15 H 3.825779 3.076976 2.427270 3.815501 4.149593 16 H 2.577633 3.871693 4.324897 5.001012 4.341492 11 12 13 14 15 11 C 0.000000 12 H 1.104252 0.000000 13 C 1.535500 2.178671 0.000000 14 H 2.174808 2.519948 1.107013 0.000000 15 H 1.106292 1.767921 2.175672 3.090769 0.000000 16 H 2.180406 2.494852 1.104050 1.766565 2.524426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690260 1.295549 0.037641 2 6 0 -1.488897 0.027815 0.122457 3 6 0 0.643548 1.317303 -0.040793 4 6 0 1.488300 0.077965 -0.112924 5 1 0 -1.831901 -0.102351 1.171442 6 1 0 -2.408348 0.111226 -0.488907 7 1 0 1.852786 -0.040534 -1.155535 8 1 0 2.394500 0.193883 0.511864 9 1 0 1.199014 2.253412 -0.077434 10 1 0 -1.277719 2.211946 0.059656 11 6 0 0.719959 -1.181650 0.313012 12 1 0 1.281613 -2.086810 0.022146 13 6 0 -0.679520 -1.201086 -0.318527 14 1 0 -0.591032 -1.216132 -1.421895 15 1 0 0.634384 -1.212158 1.415568 16 1 0 -1.212074 -2.127857 -0.042107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7159101 4.5467974 2.5500410 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 146.4904358851 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002162 0.000217 0.002647 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.614412366028E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924158 0.000254204 0.000043191 2 6 -0.000439156 0.000158138 -0.000038808 3 6 0.001537682 0.000321834 -0.000343846 4 6 0.000043644 0.000616258 -0.000105665 5 1 0.000006145 -0.000078890 -0.000275598 6 1 -0.000002458 0.000110041 -0.000189958 7 1 0.000016135 0.000215386 -0.000051105 8 1 0.000166087 0.000235275 0.000442551 9 1 -0.000150050 -0.000237758 -0.000270608 10 1 0.000150611 -0.000157426 0.000455177 11 6 -0.000552822 -0.000768719 -0.000709198 12 1 0.000298298 -0.000233033 -0.000104113 13 6 0.000246983 -0.000750463 0.000495096 14 1 0.000039696 0.000411165 0.000090404 15 1 -0.000226287 0.000168027 0.000226393 16 1 -0.000210352 -0.000264040 0.000336088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537682 RMS 0.000406812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064061 RMS 0.000226431 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -1.20D-04 DEPred=-1.09D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 2.2753D+00 7.7981D-01 Trust test= 1.09D+00 RLast= 2.60D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 -1 1 0 0 1 0 1 1 1 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00230 0.01185 0.01420 0.01861 Eigenvalues --- 0.02931 0.03051 0.04025 0.04111 0.04502 Eigenvalues --- 0.04872 0.05429 0.05758 0.07455 0.07984 Eigenvalues --- 0.08080 0.09276 0.09418 0.09792 0.11782 Eigenvalues --- 0.12143 0.15673 0.16017 0.18365 0.19106 Eigenvalues --- 0.21502 0.26999 0.27612 0.29482 0.31500 Eigenvalues --- 0.31758 0.32243 0.32475 0.32505 0.32747 Eigenvalues --- 0.33048 0.33713 0.35115 0.35604 0.35952 Eigenvalues --- 0.43850 0.66421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.29765333D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11783 0.02763 -0.62324 0.47779 Iteration 1 RMS(Cart)= 0.01422838 RMS(Int)= 0.00017495 Iteration 2 RMS(Cart)= 0.00013971 RMS(Int)= 0.00013824 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83595 0.00040 0.00074 -0.00055 0.00008 2.83603 R2 2.52522 0.00106 0.00043 0.00144 0.00190 2.52712 R3 2.05744 -0.00018 -0.00039 -0.00044 -0.00083 2.05661 R4 2.10003 -0.00025 -0.00088 0.00016 -0.00073 2.09930 R5 2.09249 0.00012 -0.00012 0.00078 0.00066 2.09316 R6 2.90290 0.00034 0.00102 -0.00038 0.00052 2.90342 R7 2.83759 -0.00032 -0.00220 0.00126 -0.00081 2.83678 R8 2.05814 -0.00028 -0.00108 -0.00068 -0.00175 2.05639 R9 2.09915 0.00004 0.00130 0.00018 0.00147 2.10063 R10 2.09154 0.00040 0.00032 0.00122 0.00154 2.09308 R11 2.90207 0.00106 0.00052 0.00287 0.00351 2.90557 R12 2.08673 0.00037 0.00149 0.00022 0.00171 2.08845 R13 2.90167 -0.00012 -0.00029 -0.00243 -0.00277 2.89890 R14 2.09059 0.00023 0.00162 0.00068 0.00230 2.09289 R15 2.09195 -0.00007 0.00219 -0.00074 0.00145 2.09340 R16 2.08635 0.00040 0.00258 -0.00009 0.00249 2.08884 A1 2.15107 0.00006 0.00038 0.00106 0.00177 2.15284 A2 2.00726 -0.00001 -0.00003 -0.00036 -0.00048 2.00678 A3 2.12475 -0.00005 -0.00046 -0.00075 -0.00130 2.12345 A4 1.89289 0.00006 -0.00083 0.00256 0.00182 1.89471 A5 1.92522 -0.00007 0.00013 -0.00343 -0.00338 1.92184 A6 1.95970 0.00004 0.00243 0.00158 0.00409 1.96379 A7 1.84803 0.00004 -0.00041 0.00082 0.00040 1.84844 A8 1.91761 -0.00020 -0.00243 0.00146 -0.00096 1.91664 A9 1.91693 0.00011 0.00084 -0.00294 -0.00216 1.91477 A10 2.15425 -0.00018 -0.00085 0.00062 0.00027 2.15453 A11 2.12355 0.00011 0.00067 -0.00130 -0.00091 2.12264 A12 2.00519 0.00007 0.00011 0.00093 0.00077 2.00596 A13 1.89412 -0.00013 0.00010 -0.00126 -0.00130 1.89283 A14 1.92523 -0.00023 -0.00227 -0.00246 -0.00494 1.92029 A15 1.96295 0.00011 0.00026 0.00501 0.00599 1.96894 A16 1.84664 0.00007 0.00266 0.00004 0.00274 1.84938 A17 1.91451 0.00005 -0.00003 -0.00016 -0.00023 1.91429 A18 1.91662 0.00013 -0.00071 -0.00147 -0.00245 1.91418 A19 1.92283 -0.00006 -0.00015 -0.00274 -0.00311 1.91971 A20 1.93083 0.00014 0.00258 0.00687 0.00989 1.94072 A21 1.91531 -0.00008 -0.00306 -0.00176 -0.00492 1.91039 A22 1.92289 0.00012 0.00136 -0.00082 0.00040 1.92328 A23 1.85381 0.00010 0.00283 -0.00029 0.00263 1.85644 A24 1.91671 -0.00021 -0.00357 -0.00163 -0.00533 1.91137 A25 1.93052 0.00007 0.00186 0.00578 0.00771 1.93823 A26 1.91677 -0.00024 -0.00374 -0.00208 -0.00577 1.91100 A27 1.92358 -0.00001 0.00061 -0.00405 -0.00350 1.92008 A28 1.91480 -0.00007 -0.00283 0.00058 -0.00220 1.91260 A29 1.92547 0.00006 -0.00022 -0.00282 -0.00308 1.92239 A30 1.85115 0.00019 0.00427 0.00240 0.00667 1.85782 D1 1.81504 0.00000 0.00486 0.01032 0.01521 1.83026 D2 -2.45158 0.00005 0.00398 0.01089 0.01488 -2.43670 D3 -0.30728 0.00018 0.00679 0.00572 0.01252 -0.29476 D4 -1.31097 0.00010 0.00169 0.01425 0.01595 -1.29502 D5 0.70559 0.00015 0.00082 0.01482 0.01562 0.72121 D6 2.84989 0.00027 0.00363 0.00965 0.01325 2.86315 D7 0.04800 -0.00009 -0.00062 -0.01618 -0.01687 0.03113 D8 -3.11576 -0.00003 -0.00572 -0.00178 -0.00761 -3.12337 D9 -3.11019 -0.00020 0.00273 -0.02037 -0.01764 -3.12783 D10 0.00923 -0.00014 -0.00238 -0.00596 -0.00838 0.00085 D11 0.79592 -0.00019 -0.01128 -0.00658 -0.01784 0.77807 D12 -1.32008 0.00001 -0.00657 -0.00969 -0.01627 -1.33635 D13 2.92986 -0.00007 -0.00992 -0.00900 -0.01893 2.91093 D14 -1.31222 -0.00016 -0.01038 -0.01189 -0.02222 -1.33444 D15 2.85497 0.00004 -0.00567 -0.01500 -0.02065 2.83433 D16 0.82173 -0.00005 -0.00902 -0.01431 -0.02331 0.79842 D17 2.94488 -0.00016 -0.00891 -0.01202 -0.02090 2.92398 D18 0.82889 0.00004 -0.00420 -0.01514 -0.01933 0.80956 D19 -1.20436 -0.00005 -0.00755 -0.01444 -0.02199 -1.22635 D20 1.83393 0.00022 -0.00056 0.02950 0.02893 1.86286 D21 -2.43366 0.00011 0.00141 0.02748 0.02878 -2.40487 D22 -0.28745 0.00018 -0.00101 0.02733 0.02623 -0.26122 D23 -1.28686 0.00016 0.00423 0.01602 0.02025 -1.26661 D24 0.72874 0.00005 0.00619 0.01400 0.02011 0.74884 D25 2.87494 0.00012 0.00378 0.01385 0.01755 2.89249 D26 2.90651 0.00007 0.00065 -0.02577 -0.02509 2.88142 D27 0.77613 -0.00013 -0.00263 -0.02749 -0.03012 0.74601 D28 -1.34149 0.00010 0.00220 -0.02876 -0.02660 -1.36809 D29 0.79679 0.00013 0.00013 -0.02739 -0.02728 0.76951 D30 -1.33359 -0.00007 -0.00315 -0.02911 -0.03231 -1.36590 D31 2.83198 0.00016 0.00168 -0.03038 -0.02879 2.80319 D32 -1.22565 -0.00006 -0.00262 -0.02650 -0.02906 -1.25471 D33 2.92715 -0.00026 -0.00591 -0.02822 -0.03409 2.89306 D34 0.80954 -0.00003 -0.00107 -0.02949 -0.03057 0.77897 D35 -1.04857 0.00024 0.00976 0.01867 0.02834 -1.02023 D36 1.06859 -0.00006 0.00450 0.02020 0.02466 1.09326 D37 3.10178 0.00016 0.00790 0.02181 0.02967 3.13145 D38 3.10427 0.00015 0.00737 0.01808 0.02534 3.12961 D39 -1.06176 -0.00015 0.00211 0.01960 0.02167 -1.04009 D40 0.97143 0.00007 0.00551 0.02121 0.02667 0.99810 D41 1.06822 0.00009 0.00521 0.01987 0.02507 1.09329 D42 -3.09780 -0.00021 -0.00005 0.02139 0.02139 -3.07641 D43 -1.06462 0.00001 0.00335 0.02300 0.02640 -1.03822 Item Value Threshold Converged? Maximum Force 0.001064 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.056411 0.001800 NO RMS Displacement 0.014206 0.001200 NO Predicted change in Energy=-4.306292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692300 1.281397 0.146149 2 6 0 -1.487755 0.008913 0.164367 3 6 0 0.640871 1.313613 0.046268 4 6 0 1.489708 0.083887 -0.097726 5 1 0 -1.826560 -0.181397 1.205089 6 1 0 -2.409621 0.127330 -0.438154 7 1 0 1.861145 0.033344 -1.144216 8 1 0 2.390386 0.167769 0.541444 9 1 0 1.190911 2.252540 0.052562 10 1 0 -1.280591 2.192493 0.236921 11 6 0 0.730159 -1.208259 0.245122 12 1 0 1.291388 -2.085749 -0.124215 13 6 0 -0.683675 -1.195038 -0.349989 14 1 0 -0.620961 -1.152714 -1.455182 15 1 0 0.667416 -1.318440 1.345349 16 1 0 -1.209815 -2.135042 -0.102187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500765 0.000000 3 C 1.337295 2.499447 0.000000 4 C 2.500933 2.989916 1.501161 0.000000 5 H 2.132526 1.110904 3.109041 3.572861 0.000000 6 H 2.149993 1.107651 3.308690 3.914402 1.770740 7 H 3.121340 3.595570 2.131997 1.111603 4.377730 8 H 3.301421 3.899667 2.149177 1.107608 4.283103 9 H 2.120934 3.495943 1.088195 2.194293 4.044440 10 H 1.088312 2.194585 2.121507 3.497537 2.621219 11 C 2.869072 2.531239 2.531275 1.537563 2.917669 12 H 3.917370 3.492066 3.465242 2.178842 3.887828 13 C 2.525659 1.536426 2.864397 2.534340 2.179890 14 H 2.914488 2.173395 3.151086 2.797640 3.077980 15 H 3.169552 2.793089 2.935305 2.173741 2.744532 16 H 3.464325 2.178266 3.916669 3.494437 2.430241 6 7 8 9 10 6 H 0.000000 7 H 4.329758 0.000000 8 H 4.899114 1.771897 0.000000 9 H 4.209649 2.608894 2.454387 0.000000 10 H 2.448537 4.054624 4.203369 2.479095 0.000000 11 C 3.479782 2.179672 2.176606 3.496642 3.950734 12 H 4.323626 2.419831 2.594079 4.343052 5.004883 13 C 2.176079 2.935273 3.478756 3.944859 3.489433 14 H 2.423254 2.768445 3.846869 4.141489 3.806407 15 H 3.839178 3.074125 2.413235 3.833698 4.165333 16 H 2.582777 3.901092 4.321880 5.003829 4.341378 11 12 13 14 15 11 C 0.000000 12 H 1.105159 0.000000 13 C 1.534033 2.178351 0.000000 14 H 2.172474 2.509802 1.107779 0.000000 15 H 1.107509 1.771362 2.171370 3.087127 0.000000 16 H 2.177854 2.501786 1.105367 1.772657 2.507229 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674377 1.305089 0.038696 2 6 0 -1.489710 0.047796 0.120801 3 6 0 0.660262 1.311627 -0.045310 4 6 0 1.491557 0.063125 -0.105947 5 1 0 -1.844206 -0.076087 1.166312 6 1 0 -2.402143 0.144311 -0.499717 7 1 0 1.875001 -0.054226 -1.142702 8 1 0 2.385505 0.171003 0.539046 9 1 0 1.224734 2.241050 -0.086677 10 1 0 -1.249483 2.228561 0.068273 11 6 0 0.707825 -1.195281 0.301827 12 1 0 1.259824 -2.101150 -0.008136 13 6 0 -0.698208 -1.196043 -0.311629 14 1 0 -0.621260 -1.219565 -1.416482 15 1 0 0.629853 -1.239782 1.405691 16 1 0 -1.241925 -2.111988 -0.016244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7052505 4.5408311 2.5400008 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 146.4043717208 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000312 0.000017 0.006101 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.616737308050E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000529995 -0.000164374 -0.000063563 2 6 -0.000101960 0.000245881 0.000269483 3 6 -0.000481296 -0.000590365 0.000505646 4 6 -0.000321883 0.000014720 -0.000963320 5 1 0.000041736 0.000051081 -0.000106287 6 1 -0.000051521 0.000038489 -0.000077360 7 1 -0.000069421 0.000058183 0.000424149 8 1 0.000053123 0.000009419 0.000054819 9 1 0.000128443 0.000093141 -0.000271001 10 1 -0.000029552 0.000023277 0.000129221 11 6 0.000272498 0.000332457 0.000673046 12 1 -0.000057674 0.000093369 0.000138846 13 6 0.000002185 -0.000259023 -0.000618179 14 1 -0.000042679 -0.000078023 0.000323319 15 1 0.000050032 -0.000003042 -0.000159156 16 1 0.000077974 0.000134808 -0.000259662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963320 RMS 0.000289033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557789 RMS 0.000137794 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -2.32D-05 DEPred=-4.31D-05 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.2753D+00 4.5873D-01 Trust test= 5.40D-01 RLast= 1.53D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 -1 1 0 0 1 0 1 1 1 -1 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00105 0.00304 0.01010 0.01436 0.01807 Eigenvalues --- 0.02917 0.03093 0.04001 0.04261 0.04651 Eigenvalues --- 0.04887 0.05429 0.05740 0.07508 0.08051 Eigenvalues --- 0.08114 0.09326 0.09447 0.09836 0.11793 Eigenvalues --- 0.12197 0.15806 0.16014 0.18546 0.19266 Eigenvalues --- 0.21598 0.27310 0.28266 0.29420 0.31492 Eigenvalues --- 0.31771 0.32235 0.32457 0.32511 0.32758 Eigenvalues --- 0.33356 0.33793 0.35213 0.35610 0.35982 Eigenvalues --- 0.43847 0.67568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.53785621D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60376 0.53522 -0.08447 -0.20105 0.14653 Iteration 1 RMS(Cart)= 0.01072594 RMS(Int)= 0.00007067 Iteration 2 RMS(Cart)= 0.00007696 RMS(Int)= 0.00003844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83603 -0.00022 0.00032 0.00013 0.00039 2.83642 R2 2.52712 -0.00056 -0.00042 0.00021 -0.00020 2.52692 R3 2.05661 0.00005 0.00018 -0.00010 0.00008 2.05670 R4 2.09930 -0.00012 0.00002 -0.00026 -0.00024 2.09906 R5 2.09316 0.00009 -0.00014 0.00032 0.00018 2.09334 R6 2.90342 0.00024 -0.00004 0.00102 0.00092 2.90434 R7 2.83678 -0.00044 -0.00030 -0.00048 -0.00072 2.83606 R8 2.05639 0.00014 0.00003 0.00009 0.00012 2.05651 R9 2.10063 -0.00043 0.00039 -0.00111 -0.00072 2.09991 R10 2.09308 0.00008 -0.00062 0.00076 0.00014 2.09322 R11 2.90557 -0.00028 -0.00188 0.00090 -0.00093 2.90464 R12 2.08845 -0.00015 0.00000 -0.00020 -0.00020 2.08825 R13 2.89890 0.00026 0.00019 0.00020 0.00039 2.89929 R14 2.09289 -0.00016 -0.00022 -0.00012 -0.00034 2.09255 R15 2.09340 -0.00033 0.00041 -0.00118 -0.00077 2.09263 R16 2.08884 -0.00021 0.00030 -0.00060 -0.00030 2.08854 A1 2.15284 0.00004 -0.00015 0.00073 0.00060 2.15344 A2 2.00678 -0.00004 0.00003 -0.00049 -0.00045 2.00633 A3 2.12345 0.00000 0.00010 -0.00026 -0.00015 2.12330 A4 1.89471 0.00003 -0.00121 0.00083 -0.00031 1.89439 A5 1.92184 -0.00001 0.00084 -0.00110 -0.00025 1.92160 A6 1.96379 -0.00010 0.00032 -0.00017 0.00006 1.96386 A7 1.84844 0.00000 -0.00040 0.00057 0.00014 1.84858 A8 1.91664 0.00002 -0.00031 -0.00001 -0.00030 1.91635 A9 1.91477 0.00006 0.00068 -0.00006 0.00064 1.91541 A10 2.15453 0.00020 -0.00101 -0.00011 -0.00100 2.15353 A11 2.12264 -0.00001 0.00048 0.00019 0.00061 2.12325 A12 2.00596 -0.00019 0.00046 -0.00006 0.00034 2.00630 A13 1.89283 0.00008 0.00041 0.00071 0.00110 1.89393 A14 1.92029 -0.00008 0.00193 -0.00095 0.00091 1.92119 A15 1.96894 -0.00002 -0.00283 -0.00163 -0.00427 1.96467 A16 1.84938 -0.00003 -0.00006 0.00012 0.00008 1.84946 A17 1.91429 0.00007 -0.00007 0.00213 0.00205 1.91633 A18 1.91418 -0.00002 0.00074 -0.00024 0.00043 1.91461 A19 1.91971 -0.00001 0.00091 0.00023 0.00110 1.92081 A20 1.94072 -0.00015 -0.00337 -0.00168 -0.00493 1.93578 A21 1.91039 0.00009 0.00079 0.00040 0.00115 1.91154 A22 1.92328 0.00000 0.00073 0.00087 0.00156 1.92484 A23 1.85644 -0.00006 -0.00007 0.00014 0.00009 1.85653 A24 1.91137 0.00013 0.00120 0.00012 0.00129 1.91267 A25 1.93823 -0.00018 -0.00157 -0.00089 -0.00251 1.93572 A26 1.91100 0.00012 0.00100 -0.00054 0.00048 1.91148 A27 1.92008 0.00003 0.00091 0.00014 0.00107 1.92114 A28 1.91260 0.00004 0.00007 0.00036 0.00046 1.91306 A29 1.92239 0.00010 0.00068 0.00094 0.00161 1.92400 A30 1.85782 -0.00011 -0.00106 0.00004 -0.00103 1.85678 D1 1.83026 0.00005 0.00232 0.00919 0.01151 1.84177 D2 -2.43670 0.00006 0.00161 0.00973 0.01136 -2.42533 D3 -0.29476 0.00006 0.00331 0.00873 0.01206 -0.28270 D4 -1.29502 0.00001 0.00022 0.01035 0.01056 -1.28446 D5 0.72121 0.00002 -0.00049 0.01090 0.01042 0.73163 D6 2.86315 0.00002 0.00121 0.00990 0.01111 2.87426 D7 0.03113 -0.00008 0.00633 -0.00675 -0.00043 0.03070 D8 -3.12337 -0.00018 0.00075 -0.00551 -0.00478 -3.12815 D9 -3.12783 -0.00004 0.00856 -0.00799 0.00057 -3.12726 D10 0.00085 -0.00014 0.00297 -0.00676 -0.00378 -0.00293 D11 0.77807 0.00002 -0.00237 -0.00272 -0.00508 0.77299 D12 -1.33635 0.00000 -0.00213 -0.00224 -0.00436 -1.34071 D13 2.91093 0.00004 -0.00196 -0.00204 -0.00400 2.90692 D14 -1.33444 0.00003 -0.00089 -0.00366 -0.00452 -1.33896 D15 2.83433 0.00001 -0.00065 -0.00317 -0.00380 2.83053 D16 0.79842 0.00005 -0.00048 -0.00298 -0.00344 0.79498 D17 2.92398 -0.00002 -0.00059 -0.00430 -0.00489 2.91909 D18 0.80956 -0.00003 -0.00035 -0.00381 -0.00417 0.80539 D19 -1.22635 0.00001 -0.00018 -0.00362 -0.00381 -1.23017 D20 1.86286 0.00002 -0.01798 0.00059 -0.01739 1.84547 D21 -2.40487 -0.00002 -0.01678 0.00062 -0.01618 -2.42106 D22 -0.26122 -0.00011 -0.01641 -0.00155 -0.01797 -0.27919 D23 -1.26661 0.00011 -0.01274 -0.00058 -0.01330 -1.27991 D24 0.74884 0.00007 -0.01154 -0.00054 -0.01210 0.73674 D25 2.89249 -0.00002 -0.01117 -0.00271 -0.01388 2.87861 D26 2.88142 0.00012 0.01567 0.00725 0.02294 2.90436 D27 0.74601 0.00023 0.01642 0.00712 0.02355 0.76955 D28 -1.36809 0.00010 0.01658 0.00779 0.02436 -1.34373 D29 0.76951 -0.00001 0.01703 0.00593 0.02296 0.79247 D30 -1.36590 0.00009 0.01777 0.00580 0.02356 -1.34234 D31 2.80319 -0.00004 0.01793 0.00647 0.02438 2.82756 D32 -1.25471 -0.00001 0.01672 0.00470 0.02145 -1.23326 D33 2.89306 0.00010 0.01747 0.00457 0.02205 2.91512 D34 0.77897 -0.00003 0.01763 0.00524 0.02286 0.80183 D35 -1.02023 -0.00015 -0.00782 -0.00506 -0.01287 -1.03310 D36 1.09326 -0.00009 -0.00751 -0.00608 -0.01359 1.07966 D37 3.13145 -0.00014 -0.00836 -0.00528 -0.01363 3.11782 D38 3.12961 -0.00004 -0.00716 -0.00482 -0.01199 3.11762 D39 -1.04009 0.00002 -0.00686 -0.00584 -0.01271 -1.05280 D40 0.99810 -0.00003 -0.00771 -0.00504 -0.01275 0.98535 D41 1.09329 -0.00005 -0.00822 -0.00556 -0.01377 1.07952 D42 -3.07641 0.00001 -0.00792 -0.00658 -0.01449 -3.09090 D43 -1.03822 -0.00003 -0.00877 -0.00578 -0.01453 -1.05275 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.041114 0.001800 NO RMS Displacement 0.010742 0.001200 NO Predicted change in Energy=-1.532903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690932 1.279710 0.153230 2 6 0 -1.488099 0.007946 0.160394 3 6 0 0.641978 1.312015 0.051360 4 6 0 1.488317 0.082618 -0.105594 5 1 0 -1.835238 -0.185476 1.197654 6 1 0 -2.405060 0.129999 -0.449025 7 1 0 1.843405 0.030583 -1.157269 8 1 0 2.398877 0.165464 0.519688 9 1 0 1.192929 2.250450 0.061463 10 1 0 -1.278404 2.190440 0.253057 11 6 0 0.729633 -1.205428 0.252062 12 1 0 1.292237 -2.087675 -0.103267 13 6 0 -0.680917 -1.195650 -0.351380 14 1 0 -0.612395 -1.152570 -1.455792 15 1 0 0.661704 -1.301275 1.353142 16 1 0 -1.207329 -2.136504 -0.108122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500970 0.000000 3 C 1.337187 2.499943 0.000000 4 C 2.499829 2.989210 1.500780 0.000000 5 H 2.132376 1.110777 3.113369 3.579993 0.000000 6 H 2.150066 1.107748 3.306356 3.908782 1.770811 7 H 3.114576 3.582690 2.132201 1.111222 4.373186 8 H 3.304959 3.906723 2.149559 1.107682 4.302386 9 H 2.121247 3.496645 1.088260 2.194233 4.049007 10 H 1.088356 2.194503 2.121363 3.496612 2.616735 11 C 2.864208 2.529628 2.526952 1.537069 2.917707 12 H 3.916379 3.491620 3.464771 2.179133 3.884824 13 C 2.526290 1.536912 2.863676 2.529814 2.180004 14 H 2.917380 2.173870 3.149467 2.785985 3.077562 15 H 3.151332 2.785383 2.919642 2.174020 2.739325 16 H 3.464894 2.179358 3.916332 3.491564 2.430192 6 7 8 9 10 6 H 0.000000 7 H 4.308242 0.000000 8 H 4.900762 1.771701 0.000000 9 H 4.207427 2.614620 2.451825 0.000000 10 H 2.451060 4.049654 4.206426 2.479476 0.000000 11 C 3.478676 2.180464 2.176544 3.492001 3.945141 12 H 4.325232 2.429346 2.586379 4.342387 5.003742 13 C 2.177051 2.919813 3.478005 3.944281 3.491124 14 H 2.423264 2.742247 3.835034 4.140266 3.813063 15 H 3.834239 3.077731 2.421516 3.816463 4.143221 16 H 2.586080 3.886380 4.324109 5.003536 4.342575 11 12 13 14 15 11 C 0.000000 12 H 1.105052 0.000000 13 C 1.534239 2.179588 0.000000 14 H 2.172694 2.516221 1.107374 0.000000 15 H 1.107330 1.771193 2.172368 3.087969 0.000000 16 H 2.179095 2.500047 1.105210 1.771521 2.515191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667622 1.307203 0.042418 2 6 0 -1.490166 0.053802 0.115339 3 6 0 0.666842 1.307596 -0.042881 4 6 0 1.490255 0.054873 -0.113726 5 1 0 -1.854113 -0.069692 1.157508 6 1 0 -2.396769 0.156345 -0.512882 7 1 0 1.857406 -0.067619 -1.155365 8 1 0 2.394369 0.157899 0.517876 9 1 0 1.236335 2.234132 -0.081843 10 1 0 -1.237916 2.233456 0.079031 11 6 0 0.701456 -1.194282 0.310526 12 1 0 1.250668 -2.107110 0.016841 13 6 0 -0.700926 -1.193917 -0.311741 14 1 0 -0.617690 -1.219162 -1.415694 15 1 0 0.617796 -1.221909 1.414345 16 1 0 -1.249116 -2.107988 -0.019422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7099179 4.5424633 2.5442741 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 146.4382226456 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000652 0.000245 0.002197 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618267021827E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238752 -0.000110149 -0.000137068 2 6 -0.000013844 0.000149599 0.000244795 3 6 -0.000379517 -0.000130787 0.000094728 4 6 0.000076962 0.000038845 -0.000361416 5 1 -0.000007742 0.000014031 -0.000075396 6 1 0.000037706 0.000012975 -0.000062474 7 1 -0.000029945 -0.000016139 0.000301493 8 1 0.000049733 0.000021628 0.000019550 9 1 0.000068640 0.000082932 -0.000099636 10 1 -0.000036581 0.000015705 0.000134839 11 6 0.000197979 -0.000026102 0.000195418 12 1 -0.000103693 0.000081772 0.000087133 13 6 -0.000191760 -0.000212854 -0.000245507 14 1 -0.000026719 -0.000060851 0.000150548 15 1 0.000045228 -0.000027192 -0.000120794 16 1 0.000074803 0.000166587 -0.000126213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379517 RMS 0.000141853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294150 RMS 0.000068912 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -1.53D-05 DEPred=-1.53D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 2.2753D+00 2.8245D-01 Trust test= 9.98D-01 RLast= 9.41D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 -1 1 0 0 1 0 1 1 1 -1 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00127 0.00311 0.00902 0.01462 0.01760 Eigenvalues --- 0.02928 0.03095 0.04117 0.04274 0.04602 Eigenvalues --- 0.04881 0.05428 0.05746 0.07489 0.08025 Eigenvalues --- 0.08142 0.09310 0.09455 0.09803 0.11723 Eigenvalues --- 0.12172 0.15761 0.16025 0.18533 0.19222 Eigenvalues --- 0.21627 0.27509 0.27814 0.29856 0.31503 Eigenvalues --- 0.31733 0.32253 0.32451 0.32533 0.32713 Eigenvalues --- 0.32835 0.33921 0.35201 0.35644 0.36107 Eigenvalues --- 0.43826 0.67310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-9.27541236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35264 -0.26348 -0.14215 0.05043 0.00256 Iteration 1 RMS(Cart)= 0.00221265 RMS(Int)= 0.00000847 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83642 -0.00012 0.00007 -0.00027 -0.00019 2.83624 R2 2.52692 -0.00025 -0.00001 -0.00031 -0.00032 2.52660 R3 2.05670 0.00005 -0.00002 0.00018 0.00016 2.05685 R4 2.09906 -0.00007 -0.00015 -0.00020 -0.00035 2.09871 R5 2.09334 0.00000 0.00005 0.00012 0.00017 2.09351 R6 2.90434 0.00010 0.00045 0.00005 0.00051 2.90485 R7 2.83606 0.00001 -0.00036 0.00047 0.00010 2.83617 R8 2.05651 0.00011 0.00006 0.00025 0.00032 2.05683 R9 2.09991 -0.00029 -0.00042 -0.00064 -0.00106 2.09885 R10 2.09322 0.00005 0.00022 0.00002 0.00024 2.09346 R11 2.90464 0.00004 0.00032 -0.00030 0.00002 2.90466 R12 2.08825 -0.00015 -0.00005 -0.00045 -0.00050 2.08775 R13 2.89929 0.00021 0.00034 0.00019 0.00053 2.89982 R14 2.09255 -0.00012 -0.00001 -0.00041 -0.00043 2.09212 R15 2.09263 -0.00015 -0.00030 -0.00032 -0.00062 2.09201 R16 2.08854 -0.00021 -0.00015 -0.00056 -0.00071 2.08784 A1 2.15344 0.00005 0.00018 0.00013 0.00034 2.15378 A2 2.00633 -0.00005 -0.00015 -0.00019 -0.00036 2.00598 A3 2.12330 0.00000 -0.00003 0.00006 0.00002 2.12332 A4 1.89439 0.00002 0.00016 0.00061 0.00076 1.89515 A5 1.92160 -0.00003 -0.00013 -0.00067 -0.00082 1.92078 A6 1.96386 0.00001 -0.00016 0.00016 0.00004 1.96390 A7 1.84858 0.00001 0.00014 0.00019 0.00034 1.84891 A8 1.91635 0.00000 -0.00022 0.00060 0.00038 1.91673 A9 1.91541 -0.00001 0.00022 -0.00087 -0.00066 1.91475 A10 2.15353 0.00008 0.00000 0.00015 0.00015 2.15368 A11 2.12325 -0.00001 0.00019 -0.00009 0.00010 2.12334 A12 2.00630 -0.00007 -0.00019 -0.00006 -0.00026 2.00604 A13 1.89393 0.00006 0.00031 0.00083 0.00114 1.89507 A14 1.92119 -0.00001 -0.00042 0.00005 -0.00037 1.92082 A15 1.96467 -0.00006 -0.00073 -0.00018 -0.00092 1.96376 A16 1.84946 -0.00003 0.00018 -0.00039 -0.00021 1.84925 A17 1.91633 0.00000 0.00075 -0.00029 0.00046 1.91680 A18 1.91461 0.00004 -0.00002 -0.00002 -0.00005 1.91456 A19 1.92081 0.00003 0.00028 0.00011 0.00039 1.92120 A20 1.93578 -0.00004 -0.00073 0.00013 -0.00060 1.93519 A21 1.91154 0.00002 0.00005 0.00014 0.00020 1.91173 A22 1.92484 -0.00001 0.00036 -0.00035 0.00001 1.92485 A23 1.85653 -0.00003 0.00022 -0.00058 -0.00036 1.85617 A24 1.91267 0.00003 -0.00014 0.00052 0.00038 1.91305 A25 1.93572 -0.00010 -0.00063 0.00013 -0.00048 1.93524 A26 1.91148 0.00006 -0.00030 0.00049 0.00019 1.91167 A27 1.92114 0.00001 0.00041 -0.00023 0.00016 1.92131 A28 1.91306 0.00002 -0.00010 0.00015 0.00004 1.91310 A29 1.92400 0.00006 0.00054 0.00001 0.00054 1.92454 A30 1.85678 -0.00005 0.00011 -0.00057 -0.00045 1.85633 D1 1.84177 0.00002 0.00213 0.00339 0.00552 1.84728 D2 -2.42533 0.00003 0.00231 0.00360 0.00590 -2.41943 D3 -0.28270 0.00000 0.00239 0.00210 0.00448 -0.27822 D4 -1.28446 0.00003 0.00238 0.00331 0.00569 -1.27876 D5 0.73163 0.00005 0.00257 0.00352 0.00608 0.73771 D6 2.87426 0.00001 0.00264 0.00202 0.00466 2.87892 D7 0.03070 -0.00005 -0.00144 -0.00225 -0.00370 0.02701 D8 -3.12815 -0.00006 -0.00198 -0.00219 -0.00417 -3.13232 D9 -3.12726 -0.00006 -0.00171 -0.00217 -0.00389 -3.13115 D10 -0.00293 -0.00007 -0.00226 -0.00210 -0.00437 -0.00729 D11 0.77299 0.00002 -0.00059 -0.00110 -0.00169 0.77129 D12 -1.34071 0.00002 0.00014 -0.00170 -0.00157 -1.34227 D13 2.90692 0.00004 -0.00005 -0.00117 -0.00122 2.90570 D14 -1.33896 -0.00001 -0.00054 -0.00241 -0.00296 -1.34191 D15 2.83053 -0.00002 0.00019 -0.00301 -0.00283 2.82770 D16 0.79498 0.00001 -0.00001 -0.00248 -0.00248 0.79249 D17 2.91909 -0.00002 -0.00072 -0.00248 -0.00320 2.91589 D18 0.80539 -0.00003 0.00002 -0.00308 -0.00307 0.80232 D19 -1.23017 0.00000 -0.00018 -0.00255 -0.00272 -1.23289 D20 1.84547 0.00001 -0.00074 0.00129 0.00055 1.84602 D21 -2.42106 0.00000 -0.00058 0.00132 0.00074 -2.42032 D22 -0.27919 0.00001 -0.00143 0.00120 -0.00023 -0.27942 D23 -1.27991 0.00002 -0.00023 0.00123 0.00099 -1.27893 D24 0.73674 0.00001 -0.00007 0.00126 0.00118 0.73792 D25 2.87861 0.00002 -0.00093 0.00114 0.00021 2.87882 D26 2.90436 0.00001 0.00332 -0.00052 0.00280 2.90716 D27 0.76955 0.00003 0.00317 -0.00024 0.00292 0.77247 D28 -1.34373 0.00000 0.00377 -0.00107 0.00270 -1.34103 D29 0.79247 -0.00002 0.00288 -0.00125 0.00163 0.79410 D30 -1.34234 0.00000 0.00273 -0.00097 0.00176 -1.34058 D31 2.82756 -0.00003 0.00334 -0.00180 0.00154 2.82910 D32 -1.23326 -0.00001 0.00224 -0.00060 0.00165 -1.23161 D33 2.91512 0.00001 0.00209 -0.00032 0.00177 2.91689 D34 0.80183 -0.00002 0.00270 -0.00115 0.00155 0.80338 D35 -1.03310 -0.00003 -0.00218 0.00019 -0.00201 -1.03511 D36 1.07966 0.00000 -0.00303 0.00099 -0.00205 1.07762 D37 3.11782 -0.00002 -0.00264 0.00039 -0.00226 3.11556 D38 3.11762 -0.00004 -0.00229 0.00020 -0.00210 3.11552 D39 -1.05280 -0.00001 -0.00314 0.00100 -0.00214 -1.05494 D40 0.98535 -0.00003 -0.00275 0.00040 -0.00235 0.98300 D41 1.07952 -0.00001 -0.00268 0.00079 -0.00189 1.07762 D42 -3.09090 0.00002 -0.00353 0.00159 -0.00194 -3.09284 D43 -1.05275 0.00000 -0.00314 0.00099 -0.00215 -1.05490 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.012477 0.001800 NO RMS Displacement 0.002213 0.001200 NO Predicted change in Energy=-1.662389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690639 1.279201 0.155444 2 6 0 -1.488316 0.007861 0.160031 3 6 0 0.641899 1.311691 0.051021 4 6 0 1.488366 0.082467 -0.107117 5 1 0 -1.838613 -0.186461 1.195861 6 1 0 -2.403239 0.131266 -0.452332 7 1 0 1.842375 0.029430 -1.158515 8 1 0 2.399701 0.165877 0.517188 9 1 0 1.192849 2.250340 0.059278 10 1 0 -1.277848 2.189710 0.259660 11 6 0 0.729730 -1.204919 0.253054 12 1 0 1.292126 -2.087896 -0.099960 13 6 0 -0.680660 -1.195870 -0.351489 14 1 0 -0.611449 -1.152892 -1.455532 15 1 0 0.661448 -1.298634 1.354070 16 1 0 -1.207024 -2.136524 -0.109061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500871 0.000000 3 C 1.337018 2.499934 0.000000 4 C 2.499834 2.989576 1.500834 0.000000 5 H 2.132716 1.110591 3.115776 3.583136 0.000000 6 H 2.149453 1.107837 3.304487 3.907191 1.770958 7 H 3.115217 3.582252 2.132677 1.110664 4.374856 8 H 3.304626 3.907583 2.149434 1.107811 4.306744 9 H 2.121293 3.496785 1.088428 2.194240 4.052108 10 H 1.088440 2.194239 2.121291 3.496703 2.614788 11 C 2.863185 2.529667 2.526233 1.537080 2.919336 12 H 3.915857 3.491511 3.464503 2.179229 3.885375 13 C 2.526471 1.537182 2.863396 2.529533 2.180380 14 H 2.918320 2.174002 3.148770 2.784522 3.077305 15 H 3.148027 2.784626 2.917553 2.174005 2.740851 16 H 3.464649 2.179432 3.915907 3.491282 2.429912 6 7 8 9 10 6 H 0.000000 7 H 4.305148 0.000000 8 H 4.899939 1.771218 0.000000 9 H 4.205243 2.614831 2.451766 0.000000 10 H 2.451659 4.051397 4.205542 2.479550 0.000000 11 C 3.478283 2.180395 2.176615 3.491538 3.943845 12 H 4.324878 2.430305 2.585940 4.342292 5.003199 13 C 2.176865 2.918622 3.478157 3.943998 3.491746 14 H 2.421979 2.739956 3.833772 4.139097 3.815620 15 H 3.834059 3.077568 2.422125 3.814982 4.138495 16 H 2.586820 3.884783 4.324546 5.003229 4.342496 11 12 13 14 15 11 C 0.000000 12 H 1.104789 0.000000 13 C 1.534521 2.179647 0.000000 14 H 2.172726 2.517024 1.107045 0.000000 15 H 1.107104 1.770563 2.172728 3.087940 0.000000 16 H 2.179456 2.499640 1.104835 1.770657 2.516744 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666956 1.307159 0.043843 2 6 0 -1.490450 0.054354 0.114218 3 6 0 0.667210 1.307077 -0.043447 4 6 0 1.490348 0.054134 -0.114713 5 1 0 -1.858048 -0.069587 1.154854 6 1 0 -2.394643 0.158146 -0.517418 7 1 0 1.856801 -0.069798 -1.155831 8 1 0 2.395027 0.157530 0.516247 9 1 0 1.237081 2.233496 -0.084325 10 1 0 -1.236728 2.233670 0.084300 11 6 0 0.700945 -1.193785 0.312084 12 1 0 1.249701 -2.107493 0.021289 13 6 0 -0.701008 -1.193918 -0.311841 14 1 0 -0.616625 -1.219652 -1.415365 15 1 0 0.616492 -1.218887 1.415677 16 1 0 -1.249592 -2.107547 -0.020294 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7109424 4.5417321 2.5447619 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 146.4420409912 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 0.000124 0.000169 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618490010172E-02 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066426 -0.000041516 -0.000063187 2 6 0.000004495 0.000013679 0.000086058 3 6 -0.000093580 -0.000028736 -0.000016859 4 6 0.000023834 0.000048253 -0.000069740 5 1 0.000002781 -0.000002372 -0.000036716 6 1 0.000007902 0.000004649 -0.000015827 7 1 0.000001627 -0.000007805 0.000076279 8 1 0.000020209 0.000015795 0.000001632 9 1 0.000026751 0.000022450 -0.000004596 10 1 -0.000022237 0.000013803 0.000046305 11 6 0.000049146 -0.000024244 0.000031278 12 1 -0.000034357 -0.000001751 0.000017617 13 6 -0.000073331 -0.000006764 0.000005501 14 1 -0.000001525 -0.000023753 0.000001573 15 1 0.000002789 -0.000014641 -0.000024269 16 1 0.000019071 0.000032953 -0.000035048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093580 RMS 0.000036132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071317 RMS 0.000017938 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -2.23D-06 DEPred=-1.66D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 2.2753D+00 5.9359D-02 Trust test= 1.34D+00 RLast= 1.98D-02 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 0 1 0 1 1 1 -1 -1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00133 0.00304 0.00750 0.01488 0.01734 Eigenvalues --- 0.02932 0.03120 0.04126 0.04279 0.04587 Eigenvalues --- 0.04882 0.05429 0.05749 0.07492 0.08020 Eigenvalues --- 0.08117 0.09311 0.09432 0.09834 0.11600 Eigenvalues --- 0.12163 0.15619 0.16017 0.18442 0.19218 Eigenvalues --- 0.21554 0.27284 0.27666 0.29205 0.31394 Eigenvalues --- 0.31631 0.32038 0.32255 0.32482 0.32579 Eigenvalues --- 0.32794 0.33780 0.35233 0.35670 0.36392 Eigenvalues --- 0.43857 0.67100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.24901232D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29420 -0.33149 0.04334 -0.02010 0.01406 Iteration 1 RMS(Cart)= 0.00055082 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83624 -0.00002 -0.00009 0.00002 -0.00007 2.83616 R2 2.52660 -0.00005 -0.00010 0.00000 -0.00010 2.52649 R3 2.05685 0.00003 0.00005 0.00006 0.00011 2.05696 R4 2.09871 -0.00003 -0.00010 -0.00008 -0.00018 2.09853 R5 2.09351 0.00000 0.00003 0.00003 0.00006 2.09357 R6 2.90485 -0.00001 0.00014 -0.00015 -0.00001 2.90485 R7 2.83617 0.00000 0.00004 -0.00003 0.00001 2.83618 R8 2.05683 0.00003 0.00013 0.00001 0.00014 2.05697 R9 2.09885 -0.00007 -0.00035 0.00002 -0.00033 2.09852 R10 2.09346 0.00002 0.00008 0.00004 0.00011 2.09357 R11 2.90466 0.00006 0.00015 0.00002 0.00017 2.90483 R12 2.08775 -0.00002 -0.00017 0.00008 -0.00009 2.08766 R13 2.89982 0.00005 0.00025 -0.00009 0.00016 2.89999 R14 2.09212 -0.00002 -0.00012 0.00002 -0.00011 2.09202 R15 2.09201 0.00000 -0.00019 0.00014 -0.00005 2.09197 R16 2.08784 -0.00004 -0.00026 0.00007 -0.00019 2.08765 A1 2.15378 0.00002 0.00004 0.00002 0.00007 2.15385 A2 2.00598 -0.00002 -0.00008 -0.00004 -0.00013 2.00584 A3 2.12332 0.00000 0.00004 0.00002 0.00005 2.12338 A4 1.89515 0.00001 0.00027 0.00009 0.00036 1.89551 A5 1.92078 -0.00001 -0.00019 -0.00003 -0.00023 1.92055 A6 1.96390 0.00000 -0.00009 -0.00006 -0.00013 1.96377 A7 1.84891 0.00000 0.00011 0.00001 0.00012 1.84903 A8 1.91673 -0.00001 0.00011 -0.00003 0.00008 1.91680 A9 1.91475 0.00000 -0.00019 0.00002 -0.00017 1.91458 A10 2.15368 0.00001 0.00017 -0.00003 0.00015 2.15383 A11 2.12334 0.00001 0.00002 0.00004 0.00005 2.12339 A12 2.00604 -0.00002 -0.00019 0.00000 -0.00019 2.00585 A13 1.89507 0.00002 0.00029 0.00012 0.00040 1.89547 A14 1.92082 0.00000 -0.00024 -0.00003 -0.00027 1.92055 A15 1.96376 -0.00002 -0.00002 -0.00003 -0.00004 1.96371 A16 1.84925 -0.00001 -0.00007 -0.00011 -0.00018 1.84907 A17 1.91680 0.00000 0.00006 0.00000 0.00006 1.91686 A18 1.91456 0.00002 -0.00002 0.00004 0.00002 1.91458 A19 1.92120 0.00002 0.00011 0.00016 0.00026 1.92146 A20 1.93519 -0.00001 0.00010 -0.00010 0.00001 1.93519 A21 1.91173 0.00001 0.00000 0.00009 0.00009 1.91182 A22 1.92485 -0.00001 -0.00011 -0.00007 -0.00017 1.92468 A23 1.85617 -0.00001 -0.00011 -0.00005 -0.00016 1.85601 A24 1.91305 0.00000 -0.00001 -0.00003 -0.00004 1.91301 A25 1.93524 -0.00002 -0.00010 0.00003 -0.00006 1.93518 A26 1.91167 0.00002 0.00001 0.00013 0.00014 1.91181 A27 1.92131 0.00000 0.00008 0.00003 0.00010 1.92141 A28 1.91310 0.00000 -0.00005 0.00001 -0.00004 1.91306 A29 1.92454 0.00001 0.00015 -0.00004 0.00010 1.92464 A30 1.85633 -0.00002 -0.00008 -0.00015 -0.00023 1.85609 D1 1.84728 0.00000 0.00048 0.00018 0.00066 1.84795 D2 -2.41943 0.00000 0.00066 0.00023 0.00088 -2.41855 D3 -0.27822 0.00000 0.00021 0.00019 0.00040 -0.27782 D4 -1.27876 0.00001 0.00073 0.00051 0.00124 -1.27752 D5 0.73771 0.00002 0.00091 0.00055 0.00147 0.73918 D6 2.87892 0.00001 0.00046 0.00052 0.00099 2.87991 D7 0.02701 -0.00001 -0.00108 -0.00023 -0.00132 0.02569 D8 -3.13232 0.00000 -0.00096 0.00040 -0.00057 -3.13289 D9 -3.13115 -0.00003 -0.00135 -0.00058 -0.00194 -3.13309 D10 -0.00729 -0.00002 -0.00124 0.00005 -0.00119 -0.00848 D11 0.77129 0.00001 0.00025 0.00006 0.00031 0.77160 D12 -1.34227 0.00001 0.00037 -0.00005 0.00032 -1.34196 D13 2.90570 0.00001 0.00041 0.00005 0.00046 2.90616 D14 -1.34191 0.00000 -0.00012 0.00001 -0.00011 -1.34203 D15 2.82770 -0.00001 0.00000 -0.00010 -0.00011 2.82760 D16 0.79249 0.00000 0.00005 -0.00001 0.00004 0.79253 D17 2.91589 0.00000 -0.00020 0.00000 -0.00020 2.91569 D18 0.80232 -0.00001 -0.00008 -0.00011 -0.00019 0.80213 D19 -1.23289 0.00000 -0.00003 -0.00001 -0.00005 -1.23294 D20 1.84602 0.00001 0.00161 0.00011 0.00172 1.84773 D21 -2.42032 0.00000 0.00156 0.00003 0.00158 -2.41873 D22 -0.27942 0.00001 0.00134 0.00004 0.00138 -0.27804 D23 -1.27893 0.00000 0.00149 -0.00049 0.00101 -1.27792 D24 0.73792 -0.00001 0.00144 -0.00057 0.00088 0.73880 D25 2.87882 0.00000 0.00123 -0.00055 0.00067 2.87949 D26 2.90716 -0.00001 -0.00077 0.00010 -0.00067 2.90649 D27 0.77247 0.00000 -0.00078 0.00014 -0.00064 0.77184 D28 -1.34103 0.00000 -0.00084 0.00019 -0.00065 -1.34168 D29 0.79410 -0.00001 -0.00117 -0.00003 -0.00120 0.79290 D30 -1.34058 -0.00001 -0.00118 0.00001 -0.00117 -1.34175 D31 2.82910 -0.00001 -0.00124 0.00005 -0.00118 2.82791 D32 -1.23161 -0.00001 -0.00112 0.00008 -0.00103 -1.23265 D33 2.91689 0.00000 -0.00112 0.00012 -0.00100 2.91589 D34 0.80338 0.00000 -0.00118 0.00016 -0.00102 0.80237 D35 -1.03511 -0.00001 0.00003 -0.00023 -0.00020 -1.03531 D36 1.07762 0.00001 -0.00006 -0.00005 -0.00010 1.07751 D37 3.11556 0.00000 -0.00010 -0.00026 -0.00036 3.11520 D38 3.11552 -0.00002 -0.00010 -0.00032 -0.00043 3.11510 D39 -1.05494 -0.00001 -0.00019 -0.00014 -0.00033 -1.05527 D40 0.98300 -0.00002 -0.00023 -0.00035 -0.00058 0.98242 D41 1.07762 0.00000 0.00009 -0.00020 -0.00011 1.07751 D42 -3.09284 0.00001 0.00001 -0.00002 -0.00001 -3.09285 D43 -1.05490 0.00000 -0.00003 -0.00023 -0.00027 -1.05516 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002753 0.001800 NO RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-1.722600D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690650 1.279119 0.155498 2 6 0 -1.488355 0.007843 0.160295 3 6 0 0.641764 1.311672 0.050216 4 6 0 1.488477 0.082513 -0.107149 5 1 0 -1.838712 -0.186673 1.195964 6 1 0 -2.403177 0.131385 -0.452246 7 1 0 1.843487 0.029052 -1.158002 8 1 0 2.399335 0.166395 0.517897 9 1 0 1.192734 2.250398 0.057821 10 1 0 -1.277850 2.189563 0.260908 11 6 0 0.729727 -1.204917 0.253012 12 1 0 1.291821 -2.088052 -0.099944 13 6 0 -0.680748 -1.195781 -0.351547 14 1 0 -0.611504 -1.152669 -1.455558 15 1 0 0.661421 -1.298750 1.353959 16 1 0 -1.207064 -2.136448 -0.109524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500833 0.000000 3 C 1.336963 2.499899 0.000000 4 C 2.499889 2.989755 1.500839 0.000000 5 H 2.132877 1.110494 3.116173 3.583399 0.000000 6 H 2.149278 1.107867 3.304120 3.907231 1.770983 7 H 3.116056 3.583229 2.132849 1.110487 4.375647 8 H 3.304163 3.907320 2.149288 1.107872 4.306445 9 H 2.121334 3.496826 1.088501 2.194176 4.052696 10 H 1.088496 2.194160 2.121321 3.496812 2.614459 11 C 2.863112 2.529678 2.526278 1.537170 2.919393 12 H 3.915773 3.491401 3.464570 2.179467 3.885210 13 C 2.526326 1.537180 2.863175 2.529684 2.180360 14 H 2.918109 2.174083 3.148175 2.784564 3.077297 15 H 3.147986 2.784521 2.917950 2.174108 2.740865 16 H 3.464537 2.179429 3.915764 3.491380 2.430000 6 7 8 9 10 6 H 0.000000 7 H 4.306126 0.000000 8 H 4.899645 1.771007 0.000000 9 H 4.204874 2.614591 2.451658 0.000000 10 H 2.451744 4.052636 4.204871 2.479663 0.000000 11 C 3.478245 2.180390 2.176752 3.491658 3.943719 12 H 4.324700 2.430216 2.586667 4.342448 5.003140 13 C 2.176758 2.919306 3.478270 3.943814 3.491731 14 H 2.421884 2.740800 3.834006 4.138412 3.815860 15 H 3.833983 3.077383 2.421981 3.815589 4.138099 16 H 2.586738 3.885171 4.324679 5.003144 4.342419 11 12 13 14 15 11 C 0.000000 12 H 1.104742 0.000000 13 C 1.534606 2.179560 0.000000 14 H 2.172750 2.516997 1.107020 0.000000 15 H 1.107048 1.770377 2.172733 3.087890 0.000000 16 H 2.179528 2.499372 1.104734 1.770401 2.516894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666810 1.307154 0.043987 2 6 0 -1.490487 0.054514 0.114334 3 6 0 0.667257 1.306942 -0.043968 4 6 0 1.490501 0.054017 -0.114453 5 1 0 -1.858314 -0.069681 1.154755 6 1 0 -2.394468 0.158590 -0.517612 7 1 0 1.858079 -0.070273 -1.154944 8 1 0 2.394621 0.157781 0.517354 9 1 0 1.237270 2.233337 -0.085333 10 1 0 -1.236491 2.233735 0.085639 11 6 0 0.700778 -1.193891 0.312106 12 1 0 1.249167 -2.107784 0.021374 13 6 0 -0.701167 -1.193722 -0.312047 14 1 0 -0.616587 -1.219232 -1.415537 15 1 0 0.616132 -1.219204 1.415623 16 1 0 -1.249844 -2.107353 -0.021067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111640 4.5413823 2.5447643 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 146.4417862432 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000039 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = -0.618508203027E-02 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005681 -0.000002376 0.000003135 2 6 0.000002337 -0.000008777 0.000003487 3 6 -0.000002360 -0.000003082 0.000009092 4 6 -0.000005514 -0.000002586 -0.000002844 5 1 -0.000001067 0.000001904 -0.000003839 6 1 -0.000003097 0.000002260 -0.000000876 7 1 0.000003710 -0.000004549 0.000003092 8 1 0.000001631 0.000001847 -0.000002379 9 1 0.000002627 0.000001592 -0.000003134 10 1 -0.000005894 0.000004077 -0.000003462 11 6 0.000010279 0.000004287 -0.000005435 12 1 -0.000003130 0.000002148 0.000001007 13 6 -0.000009659 0.000013915 0.000019246 14 1 0.000001672 -0.000005016 -0.000011210 15 1 0.000001781 -0.000001477 0.000000492 16 1 0.000001003 -0.000004166 -0.000006372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019246 RMS 0.000005596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011088 RMS 0.000002438 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -1.82D-07 DEPred=-1.72D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.83D-03 DXMaxT set to 1.35D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 0 0 1 0 1 1 1 -1 -1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00127 0.00301 0.00747 0.01496 0.01736 Eigenvalues --- 0.02931 0.03129 0.04027 0.04266 0.04587 Eigenvalues --- 0.04888 0.05422 0.05748 0.07477 0.07979 Eigenvalues --- 0.08037 0.09297 0.09451 0.09859 0.11522 Eigenvalues --- 0.12168 0.15558 0.16002 0.18415 0.19236 Eigenvalues --- 0.21572 0.27156 0.27756 0.29370 0.31132 Eigenvalues --- 0.31712 0.32072 0.32269 0.32473 0.32567 Eigenvalues --- 0.32919 0.33795 0.35253 0.35676 0.36498 Eigenvalues --- 0.44026 0.67150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.44476984D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94767 0.08640 -0.04996 0.01158 0.00432 Iteration 1 RMS(Cart)= 0.00010849 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83616 0.00000 -0.00001 0.00001 0.00000 2.83616 R2 2.52649 0.00000 -0.00001 0.00001 0.00000 2.52649 R3 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R4 2.09853 0.00000 0.00000 -0.00002 -0.00001 2.09852 R5 2.09357 0.00000 0.00000 0.00001 0.00001 2.09357 R6 2.90485 0.00000 0.00000 -0.00002 -0.00002 2.90483 R7 2.83618 0.00000 0.00002 -0.00002 0.00000 2.83617 R8 2.05697 0.00000 0.00001 0.00000 0.00001 2.05698 R9 2.09852 0.00000 -0.00001 0.00000 -0.00001 2.09850 R10 2.09357 0.00000 -0.00001 0.00001 0.00000 2.09358 R11 2.90483 -0.00001 -0.00001 -0.00001 -0.00002 2.90481 R12 2.08766 0.00000 -0.00002 0.00000 -0.00001 2.08765 R13 2.89999 0.00001 0.00002 0.00000 0.00002 2.90001 R14 2.09202 0.00000 -0.00001 0.00001 0.00000 2.09201 R15 2.09197 0.00001 -0.00001 0.00004 0.00003 2.09199 R16 2.08765 0.00000 -0.00002 0.00002 0.00000 2.08764 A1 2.15385 0.00000 -0.00001 0.00000 0.00000 2.15385 A2 2.00584 0.00000 0.00000 -0.00002 -0.00001 2.00583 A3 2.12338 0.00000 0.00001 0.00001 0.00002 2.12339 A4 1.89551 0.00000 0.00000 0.00001 0.00002 1.89553 A5 1.92055 0.00000 0.00000 -0.00002 -0.00002 1.92054 A6 1.96377 0.00000 -0.00001 -0.00002 -0.00003 1.96374 A7 1.84903 0.00000 0.00000 -0.00001 -0.00001 1.84902 A8 1.91680 0.00000 0.00002 0.00002 0.00003 1.91683 A9 1.91458 0.00000 -0.00001 0.00002 0.00001 1.91459 A10 2.15383 0.00000 0.00001 0.00001 0.00002 2.15385 A11 2.12339 0.00000 -0.00001 0.00001 0.00000 2.12340 A12 2.00585 0.00000 -0.00001 -0.00002 -0.00003 2.00583 A13 1.89547 0.00000 0.00001 0.00004 0.00005 1.89552 A14 1.92055 0.00000 0.00001 -0.00003 -0.00003 1.92053 A15 1.96371 0.00000 0.00001 0.00001 0.00002 1.96374 A16 1.84907 0.00000 -0.00001 -0.00003 -0.00004 1.84903 A17 1.91686 0.00000 -0.00002 0.00000 -0.00002 1.91684 A18 1.91458 0.00000 0.00000 0.00001 0.00002 1.91459 A19 1.92146 0.00000 0.00000 0.00001 0.00000 1.92147 A20 1.93519 0.00000 0.00001 0.00001 0.00002 1.93522 A21 1.91182 0.00000 0.00001 0.00001 0.00001 1.91183 A22 1.92468 0.00000 -0.00002 -0.00001 -0.00003 1.92465 A23 1.85601 0.00000 -0.00002 -0.00001 -0.00002 1.85599 A24 1.91301 0.00000 0.00002 0.00000 0.00002 1.91303 A25 1.93518 0.00000 -0.00001 0.00003 0.00002 1.93520 A26 1.91181 0.00000 0.00002 0.00001 0.00002 1.91183 A27 1.92141 0.00000 0.00000 0.00005 0.00005 1.92146 A28 1.91306 0.00000 0.00001 -0.00004 -0.00003 1.91303 A29 1.92464 0.00000 0.00000 0.00001 0.00001 1.92465 A30 1.85609 0.00000 -0.00002 -0.00006 -0.00007 1.85602 D1 1.84795 0.00000 -0.00010 0.00001 -0.00009 1.84786 D2 -2.41855 0.00000 -0.00009 -0.00001 -0.00010 -2.41864 D3 -0.27782 0.00000 -0.00011 -0.00001 -0.00012 -0.27794 D4 -1.27752 0.00000 -0.00011 -0.00008 -0.00019 -1.27771 D5 0.73918 0.00000 -0.00010 -0.00010 -0.00020 0.73897 D6 2.87991 0.00000 -0.00013 -0.00010 -0.00023 2.87968 D7 0.02569 0.00000 0.00002 -0.00002 0.00001 0.02569 D8 -3.13289 0.00000 0.00000 -0.00010 -0.00011 -3.13300 D9 -3.13309 0.00000 0.00004 0.00008 0.00012 -3.13297 D10 -0.00848 0.00000 0.00001 -0.00001 0.00000 -0.00848 D11 0.77160 0.00000 0.00008 0.00000 0.00009 0.77169 D12 -1.34196 0.00000 0.00007 0.00003 0.00010 -1.34186 D13 2.90616 0.00000 0.00008 0.00007 0.00015 2.90631 D14 -1.34203 0.00000 0.00007 -0.00001 0.00006 -1.34197 D15 2.82760 0.00000 0.00006 0.00001 0.00007 2.82767 D16 0.79253 0.00000 0.00007 0.00005 0.00012 0.79265 D17 2.91569 0.00000 0.00007 -0.00002 0.00005 2.91574 D18 0.80213 0.00000 0.00006 0.00001 0.00006 0.80219 D19 -1.23294 0.00000 0.00007 0.00004 0.00011 -1.23283 D20 1.84773 0.00000 0.00008 0.00008 0.00016 1.84790 D21 -2.41873 0.00000 0.00008 0.00005 0.00012 -2.41861 D22 -0.27804 0.00000 0.00009 0.00005 0.00014 -0.27790 D23 -1.27792 0.00000 0.00011 0.00016 0.00027 -1.27765 D24 0.73880 0.00000 0.00010 0.00013 0.00023 0.73903 D25 2.87949 0.00000 0.00012 0.00013 0.00025 2.87974 D26 2.90649 0.00000 -0.00013 -0.00007 -0.00020 2.90629 D27 0.77184 0.00000 -0.00011 -0.00006 -0.00018 0.77166 D28 -1.34168 0.00000 -0.00015 -0.00007 -0.00022 -1.34190 D29 0.79290 0.00000 -0.00013 -0.00013 -0.00026 0.79264 D30 -1.34175 0.00000 -0.00011 -0.00012 -0.00024 -1.34199 D31 2.82791 0.00000 -0.00015 -0.00013 -0.00028 2.82763 D32 -1.23265 0.00000 -0.00011 -0.00010 -0.00020 -1.23285 D33 2.91589 0.00000 -0.00009 -0.00009 -0.00018 2.91571 D34 0.80237 0.00000 -0.00013 -0.00010 -0.00022 0.80214 D35 -1.03531 0.00000 0.00002 0.00003 0.00005 -1.03526 D36 1.07751 0.00000 0.00005 0.00003 0.00007 1.07758 D37 3.11520 0.00000 0.00003 -0.00006 -0.00003 3.11517 D38 3.11510 0.00000 0.00003 0.00002 0.00005 3.11515 D39 -1.05527 0.00000 0.00005 0.00002 0.00007 -1.05520 D40 0.98242 0.00000 0.00004 -0.00007 -0.00003 0.98239 D41 1.07751 0.00000 0.00005 0.00004 0.00009 1.07760 D42 -3.09285 0.00000 0.00007 0.00004 0.00011 -3.09274 D43 -1.05516 0.00000 0.00006 -0.00005 0.00001 -1.05516 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-3.294407D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.337 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1105 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1079 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5372 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5008 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1105 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1079 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.5346 -DE/DX = 0.0 ! ! R14 R(11,15) 1.107 -DE/DX = 0.0 ! ! R15 R(13,14) 1.107 -DE/DX = 0.0 ! ! R16 R(13,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4065 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.9264 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.6605 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.6049 -DE/DX = 0.0 ! ! A5 A(1,2,6) 110.0395 -DE/DX = 0.0 ! ! A6 A(1,2,13) 112.5156 -DE/DX = 0.0 ! ! A7 A(5,2,6) 105.9417 -DE/DX = 0.0 ! ! A8 A(5,2,13) 109.8246 -DE/DX = 0.0 ! ! A9 A(6,2,13) 109.6972 -DE/DX = 0.0 ! ! A10 A(1,3,4) 123.4052 -DE/DX = 0.0 ! ! A11 A(1,3,9) 121.6614 -DE/DX = 0.0 ! ! A12 A(4,3,9) 114.9269 -DE/DX = 0.0 ! ! A13 A(3,4,7) 108.6027 -DE/DX = 0.0 ! ! A14 A(3,4,8) 110.0396 -DE/DX = 0.0 ! ! A15 A(3,4,11) 112.5126 -DE/DX = 0.0 ! ! A16 A(7,4,8) 105.9439 -DE/DX = 0.0 ! ! A17 A(7,4,11) 109.828 -DE/DX = 0.0 ! ! A18 A(8,4,11) 109.6971 -DE/DX = 0.0 ! ! A19 A(4,11,12) 110.0917 -DE/DX = 0.0 ! ! A20 A(4,11,13) 110.8784 -DE/DX = 0.0 ! ! A21 A(4,11,15) 109.5394 -DE/DX = 0.0 ! ! A22 A(12,11,13) 110.2758 -DE/DX = 0.0 ! ! A23 A(12,11,15) 106.3418 -DE/DX = 0.0 ! ! A24 A(13,11,15) 109.6074 -DE/DX = 0.0 ! ! A25 A(2,13,11) 110.8775 -DE/DX = 0.0 ! ! A26 A(2,13,14) 109.5384 -DE/DX = 0.0 ! ! A27 A(2,13,16) 110.0885 -DE/DX = 0.0 ! ! A28 A(11,13,14) 109.6103 -DE/DX = 0.0 ! ! A29 A(11,13,16) 110.2738 -DE/DX = 0.0 ! ! A30 A(14,13,16) 106.3463 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 105.8795 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -138.5725 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -15.9178 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -73.1964 -DE/DX = 0.0 ! ! D5 D(10,1,2,6) 42.3517 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) 165.0064 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 1.4717 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) -179.5014 -DE/DX = 0.0 ! ! D9 D(10,1,3,4) -179.5129 -DE/DX = 0.0 ! ! D10 D(10,1,3,9) -0.4861 -DE/DX = 0.0 ! ! D11 D(1,2,13,11) 44.2097 -DE/DX = 0.0 ! ! D12 D(1,2,13,14) -76.8885 -DE/DX = 0.0 ! ! D13 D(1,2,13,16) 166.5109 -DE/DX = 0.0 ! ! D14 D(5,2,13,11) -76.8924 -DE/DX = 0.0 ! ! D15 D(5,2,13,14) 162.0094 -DE/DX = 0.0 ! ! D16 D(5,2,13,16) 45.4088 -DE/DX = 0.0 ! ! D17 D(6,2,13,11) 167.0568 -DE/DX = 0.0 ! ! D18 D(6,2,13,14) 45.9586 -DE/DX = 0.0 ! ! D19 D(6,2,13,16) -70.642 -DE/DX = 0.0 ! ! D20 D(1,3,4,7) 105.8673 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) -138.5832 -DE/DX = 0.0 ! ! D22 D(1,3,4,11) -15.9307 -DE/DX = 0.0 ! ! D23 D(9,3,4,7) -73.2193 -DE/DX = 0.0 ! ! D24 D(9,3,4,8) 42.3302 -DE/DX = 0.0 ! ! D25 D(9,3,4,11) 164.9827 -DE/DX = 0.0 ! ! D26 D(3,4,11,12) 166.5296 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 44.223 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -76.8728 -DE/DX = 0.0 ! ! D29 D(7,4,11,12) 45.43 -DE/DX = 0.0 ! ! D30 D(7,4,11,13) -76.8766 -DE/DX = 0.0 ! ! D31 D(7,4,11,15) 162.0276 -DE/DX = 0.0 ! ! D32 D(8,4,11,12) -70.6254 -DE/DX = 0.0 ! ! D33 D(8,4,11,13) 167.0681 -DE/DX = 0.0 ! ! D34 D(8,4,11,15) 45.9722 -DE/DX = 0.0 ! ! D35 D(4,11,13,2) -59.3189 -DE/DX = 0.0 ! ! D36 D(4,11,13,14) 61.7369 -DE/DX = 0.0 ! ! D37 D(4,11,13,16) 178.4879 -DE/DX = 0.0 ! ! D38 D(12,11,13,2) 178.4818 -DE/DX = 0.0 ! ! D39 D(12,11,13,14) -60.4624 -DE/DX = 0.0 ! ! D40 D(12,11,13,16) 56.2886 -DE/DX = 0.0 ! ! D41 D(15,11,13,2) 61.7369 -DE/DX = 0.0 ! ! D42 D(15,11,13,14) -177.2074 -DE/DX = 0.0 ! ! D43 D(15,11,13,16) -60.4564 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690650 1.279119 0.155498 2 6 0 -1.488355 0.007843 0.160295 3 6 0 0.641764 1.311672 0.050216 4 6 0 1.488477 0.082513 -0.107149 5 1 0 -1.838712 -0.186673 1.195964 6 1 0 -2.403177 0.131385 -0.452246 7 1 0 1.843487 0.029052 -1.158002 8 1 0 2.399335 0.166395 0.517897 9 1 0 1.192734 2.250398 0.057821 10 1 0 -1.277850 2.189563 0.260908 11 6 0 0.729727 -1.204917 0.253012 12 1 0 1.291821 -2.088052 -0.099944 13 6 0 -0.680748 -1.195781 -0.351547 14 1 0 -0.611504 -1.152669 -1.455558 15 1 0 0.661421 -1.298750 1.353959 16 1 0 -1.207064 -2.136448 -0.109524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500833 0.000000 3 C 1.336963 2.499899 0.000000 4 C 2.499889 2.989755 1.500839 0.000000 5 H 2.132877 1.110494 3.116173 3.583399 0.000000 6 H 2.149278 1.107867 3.304120 3.907231 1.770983 7 H 3.116056 3.583229 2.132849 1.110487 4.375647 8 H 3.304163 3.907320 2.149288 1.107872 4.306445 9 H 2.121334 3.496826 1.088501 2.194176 4.052696 10 H 1.088496 2.194160 2.121321 3.496812 2.614459 11 C 2.863112 2.529678 2.526278 1.537170 2.919393 12 H 3.915773 3.491401 3.464570 2.179467 3.885210 13 C 2.526326 1.537180 2.863175 2.529684 2.180360 14 H 2.918109 2.174083 3.148175 2.784564 3.077297 15 H 3.147986 2.784521 2.917950 2.174108 2.740865 16 H 3.464537 2.179429 3.915764 3.491380 2.430000 6 7 8 9 10 6 H 0.000000 7 H 4.306126 0.000000 8 H 4.899645 1.771007 0.000000 9 H 4.204874 2.614591 2.451658 0.000000 10 H 2.451744 4.052636 4.204871 2.479663 0.000000 11 C 3.478245 2.180390 2.176752 3.491658 3.943719 12 H 4.324700 2.430216 2.586667 4.342448 5.003140 13 C 2.176758 2.919306 3.478270 3.943814 3.491731 14 H 2.421884 2.740800 3.834006 4.138412 3.815860 15 H 3.833983 3.077383 2.421981 3.815589 4.138099 16 H 2.586738 3.885171 4.324679 5.003144 4.342419 11 12 13 14 15 11 C 0.000000 12 H 1.104742 0.000000 13 C 1.534606 2.179560 0.000000 14 H 2.172750 2.516997 1.107020 0.000000 15 H 1.107048 1.770377 2.172733 3.087890 0.000000 16 H 2.179528 2.499372 1.104734 1.770401 2.516894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666810 1.307154 0.043987 2 6 0 -1.490487 0.054514 0.114334 3 6 0 0.667257 1.306942 -0.043968 4 6 0 1.490501 0.054017 -0.114453 5 1 0 -1.858314 -0.069681 1.154755 6 1 0 -2.394468 0.158590 -0.517612 7 1 0 1.858079 -0.070273 -1.154944 8 1 0 2.394621 0.157781 0.517354 9 1 0 1.237270 2.233337 -0.085333 10 1 0 -1.236491 2.233735 0.085639 11 6 0 0.700778 -1.193891 0.312106 12 1 0 1.249167 -2.107784 0.021374 13 6 0 -0.701167 -1.193722 -0.312047 14 1 0 -0.616587 -1.219232 -1.415537 15 1 0 0.616132 -1.219204 1.415623 16 1 0 -1.249844 -2.107353 -0.021067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111640 4.5413823 2.5447643 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94992 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94992 -0.94373 -0.78955 -0.76556 1 1 C 1S 0.33878 -0.20490 0.45376 -0.18040 0.25643 2 1PX 0.06328 0.16371 0.13815 -0.22765 -0.18873 3 1PY -0.09562 0.08122 0.05778 -0.17466 0.01227 4 1PZ -0.00420 -0.00984 -0.00668 0.01882 0.04221 5 2 C 1S 0.35176 -0.47038 0.01453 0.37328 0.06237 6 1PX 0.09827 0.01247 0.01796 -0.14533 -0.01418 7 1PY -0.01021 -0.00205 0.18625 0.02905 0.26156 8 1PZ -0.01704 0.01385 0.01430 0.02717 0.08791 9 3 C 1S 0.33877 0.20523 0.45359 -0.18038 -0.25646 10 1PX -0.06331 0.16358 -0.13826 0.22760 -0.18870 11 1PY -0.09560 -0.08124 0.05788 -0.17473 -0.01223 12 1PZ 0.00420 -0.00984 0.00670 -0.01886 0.04220 13 4 C 1S 0.35175 0.47039 0.01418 0.37329 -0.06234 14 1PX -0.09828 0.01245 -0.01791 0.14533 -0.01425 15 1PY -0.01017 0.00218 0.18625 0.02901 -0.26154 16 1PZ 0.01706 0.01385 -0.01431 -0.02721 0.08792 17 5 H 1S 0.13933 -0.20671 -0.00143 0.20595 0.06219 18 6 H 1S 0.12827 -0.22265 0.00414 0.22803 0.01977 19 7 H 1S 0.13932 0.20670 -0.00157 0.20596 -0.06219 20 8 H 1S 0.12827 0.22266 0.00397 0.22803 -0.01976 21 9 H 1S 0.10638 0.10343 0.19802 -0.09725 -0.18344 22 10 H 1S 0.10639 -0.10329 0.19810 -0.09726 0.18343 23 11 C 1S 0.37251 0.22630 -0.36353 -0.20710 0.36622 24 1PX -0.04600 0.15034 0.06390 0.15562 0.16480 25 1PY 0.07607 0.07420 0.06408 0.15979 -0.05115 26 1PZ -0.04221 -0.00836 0.02667 -0.00498 0.11793 27 12 H 1S 0.13758 0.11144 -0.18055 -0.12501 0.22126 28 13 C 1S 0.37251 -0.22656 -0.36338 -0.20707 -0.36622 29 1PX 0.04602 0.15027 -0.06398 -0.15557 0.16481 30 1PY 0.07605 -0.07420 0.06415 0.15984 0.05111 31 1PZ 0.04220 -0.00837 -0.02667 0.00493 0.11793 32 14 H 1S 0.15403 -0.08952 -0.15302 -0.10277 -0.22761 33 15 H 1S 0.15403 0.08941 -0.15307 -0.10280 0.22760 34 16 H 1S 0.13759 -0.11157 -0.18047 -0.12500 -0.22125 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S -0.25453 0.01576 -0.14195 -0.00064 -0.00381 2 1PX 0.17410 -0.18376 0.06964 0.06679 0.46463 3 1PY -0.10001 0.36185 -0.11025 0.01716 0.04185 4 1PZ 0.06527 0.01106 -0.15682 -0.08696 -0.01315 5 2 C 1S 0.16410 0.00405 0.11728 -0.00860 0.02499 6 1PX -0.11784 -0.31388 -0.20617 -0.04359 -0.11101 7 1PY -0.16417 -0.00016 0.06494 -0.06027 -0.30164 8 1PZ 0.19080 0.01224 -0.25333 -0.44355 0.10587 9 3 C 1S 0.25453 0.01570 0.14196 -0.00074 -0.00381 10 1PX 0.17419 0.18384 0.06964 -0.06682 -0.46462 11 1PY 0.10000 0.36176 0.11030 0.01712 0.04196 12 1PZ 0.06530 -0.01099 -0.15674 0.08710 0.01310 13 4 C 1S -0.16409 0.00411 -0.11729 -0.00854 0.02500 14 1PX -0.11770 0.31393 -0.20614 0.04377 0.11085 15 1PY 0.16422 -0.00030 -0.06490 -0.06027 -0.30166 16 1PZ 0.19085 -0.01225 -0.25305 0.44375 -0.10591 17 5 H 1S 0.22966 0.08177 -0.06695 -0.28334 0.13604 18 6 H 1S 0.05869 0.16963 0.28168 0.20088 0.01250 19 7 H 1S -0.22966 0.08178 0.06681 -0.28343 0.13604 20 8 H 1S -0.05866 0.16970 -0.28153 0.20107 0.01248 21 9 H 1S 0.23660 0.27342 0.17102 -0.01775 -0.16178 22 10 H 1S -0.23654 0.27347 -0.17102 -0.01765 -0.16175 23 11 C 1S 0.13324 0.01383 0.12674 0.00848 -0.04562 24 1PX -0.06075 0.12890 0.14903 0.20591 0.30953 25 1PY -0.05469 -0.26608 -0.16449 0.14202 -0.02837 26 1PZ 0.29151 0.03625 -0.23886 0.26221 -0.05544 27 12 H 1S 0.02319 0.19010 0.25644 -0.05757 0.11955 28 13 C 1S -0.13325 0.01387 -0.12672 0.00856 -0.04563 29 1PX -0.06078 -0.12897 0.14900 -0.20592 -0.30956 30 1PY 0.05471 -0.26606 0.16444 0.14195 -0.02827 31 1PZ 0.29149 -0.03627 -0.23905 -0.26218 0.05548 32 14 H 1S -0.25368 0.03055 0.11176 0.17185 -0.07838 33 15 H 1S 0.25368 0.03049 -0.11165 0.17185 -0.07835 34 16 H 1S -0.02314 0.19011 -0.25646 -0.05746 0.11956 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41844 -0.41194 1 1 C 1S -0.07107 -0.03473 0.04216 0.00509 0.02503 2 1PX -0.04357 0.03538 -0.00536 -0.11828 -0.23173 3 1PY 0.33650 -0.07407 -0.28143 -0.00749 -0.03074 4 1PZ 0.00867 0.26865 -0.01366 0.06575 -0.00285 5 2 C 1S 0.01581 0.01644 0.09652 -0.01736 0.03027 6 1PX 0.04396 -0.01550 0.45969 0.16622 0.29131 7 1PY -0.32305 0.09611 -0.00656 -0.00890 -0.07675 8 1PZ 0.03199 0.35517 -0.04800 0.24065 -0.11481 9 3 C 1S -0.07101 0.03483 -0.04217 0.00509 0.02503 10 1PX 0.04373 0.03533 -0.00530 0.11829 0.23170 11 1PY 0.33651 0.07352 0.28152 -0.00765 -0.03068 12 1PZ -0.00819 0.26865 -0.01362 -0.06572 0.00282 13 4 C 1S 0.01581 -0.01646 -0.09650 -0.01737 0.03027 14 1PX -0.04423 -0.01550 0.45969 -0.16622 -0.29134 15 1PY -0.32317 -0.09570 0.00629 -0.00864 -0.07681 16 1PZ -0.03151 0.35511 -0.04807 -0.24066 0.11476 17 5 H 1S 0.04764 0.25453 -0.09871 0.14005 -0.15133 18 6 H 1S -0.05389 -0.12897 -0.21928 -0.23895 -0.13740 19 7 H 1S 0.04728 -0.25453 0.09871 0.14007 -0.15125 20 8 H 1S -0.05378 0.12894 0.21929 -0.23894 -0.13748 21 9 H 1S 0.19567 0.07643 0.16568 0.05351 0.10161 22 10 H 1S 0.19561 -0.07672 -0.16565 0.05361 0.10151 23 11 C 1S 0.06607 -0.01053 -0.04028 -0.03224 0.00503 24 1PX -0.09550 0.15591 -0.00834 0.27647 0.36234 25 1PY 0.39110 0.03119 -0.28860 0.04186 0.00622 26 1PZ -0.08604 -0.31730 0.03428 0.38998 -0.24476 27 12 H 1S -0.23247 0.09867 0.15565 -0.01626 0.20812 28 13 C 1S 0.06606 0.01044 0.04030 -0.03224 0.00502 29 1PX 0.09584 0.15572 -0.00822 -0.27648 -0.36233 30 1PY 0.39098 -0.03183 0.28870 0.04210 0.00623 31 1PZ 0.08554 -0.31735 0.03432 -0.38998 0.24479 32 14 H 1S -0.02911 0.24704 -0.01040 0.29071 -0.23061 33 15 H 1S -0.02943 -0.24706 0.01034 0.29071 -0.23060 34 16 H 1S -0.23257 -0.09834 -0.15569 -0.01642 0.20823 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15170 0.15377 1 1 C 1S 0.00560 -0.00024 0.00091 -0.09778 -0.01326 2 1PX -0.02672 0.03995 -0.04917 0.10123 0.11272 3 1PY -0.33263 -0.00765 -0.00007 0.27042 0.02606 4 1PZ -0.03189 0.62641 -0.68991 -0.03728 0.00040 5 2 C 1S 0.00209 0.00038 0.00799 -0.01877 0.11420 6 1PX 0.00716 -0.01550 0.00962 -0.01693 0.23305 7 1PY 0.38141 0.00598 -0.01535 0.47170 -0.17668 8 1PZ -0.03436 -0.21402 0.01015 0.06431 -0.06432 9 3 C 1S -0.00562 0.00021 0.00086 -0.09778 0.01317 10 1PX -0.02666 0.03990 0.04913 -0.10123 0.11263 11 1PY 0.33268 0.00751 -0.00022 0.27047 -0.02588 12 1PZ -0.03184 0.62642 0.68991 0.03734 0.00045 13 4 C 1S -0.00211 -0.00038 0.00801 -0.01868 -0.11416 14 1PX 0.00708 -0.01549 -0.00964 0.01692 0.23303 15 1PY -0.38140 -0.00596 -0.01533 0.47156 0.17689 16 1PZ -0.03453 -0.21401 -0.01014 -0.06424 -0.06435 17 5 H 1S -0.06504 -0.18922 0.11215 0.00746 0.03376 18 6 H 1S 0.04335 0.13321 -0.08200 -0.01079 0.13888 19 7 H 1S 0.06518 0.18922 0.11215 0.00751 -0.03369 20 8 H 1S -0.04341 -0.13317 -0.08198 -0.01072 -0.13890 21 9 H 1S 0.24167 0.00386 0.00201 -0.15879 -0.07880 22 10 H 1S -0.24168 -0.00386 0.00198 -0.15885 0.07870 23 11 C 1S 0.01653 -0.00369 -0.02056 0.11117 -0.05653 24 1PX 0.00511 -0.04035 -0.01802 0.13108 0.54882 25 1PY 0.33765 -0.03788 -0.03033 0.30815 0.19269 26 1PZ 0.04200 0.04005 0.01118 -0.08397 0.09598 27 12 H 1S -0.24253 0.00106 -0.00175 0.14614 -0.07992 28 13 C 1S -0.01655 0.00367 -0.02054 0.11117 0.05657 29 1PX 0.00501 -0.04032 0.01798 -0.13127 0.54871 30 1PY -0.33763 0.03785 -0.03031 0.30836 -0.19272 31 1PZ 0.04174 0.04005 -0.01117 0.08392 0.09602 32 14 H 1S -0.03850 -0.04045 0.00443 0.00869 0.00170 33 15 H 1S 0.03876 0.04044 0.00443 0.00864 -0.00171 34 16 H 1S 0.24243 -0.00104 -0.00176 0.14609 0.08001 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.17029 0.16453 0.10558 0.05476 -0.03612 2 1PX -0.17953 -0.12870 -0.29060 0.17635 0.01766 3 1PY -0.22467 -0.28737 -0.15665 -0.03093 0.01963 4 1PZ 0.02116 -0.02399 0.00930 -0.03868 -0.08695 5 2 C 1S 0.01155 -0.25467 -0.14202 0.01931 0.01422 6 1PX -0.04340 -0.40703 -0.26201 0.17423 0.15916 7 1PY -0.43475 -0.04396 -0.12541 -0.05000 -0.01456 8 1PZ -0.08179 0.14251 0.14927 0.26776 0.38581 9 3 C 1S -0.17036 0.16447 -0.10555 -0.05473 -0.03605 10 1PX -0.17951 0.12859 -0.29053 0.17639 -0.01781 11 1PY 0.22484 -0.28737 0.15668 0.03090 0.01954 12 1PZ 0.02118 0.02396 0.00928 -0.03861 0.08696 13 4 C 1S -0.01147 -0.25470 0.14199 -0.01928 0.01418 14 1PX -0.04340 0.40705 -0.26191 0.17428 -0.15928 15 1PY 0.43483 -0.04394 0.12542 0.04992 -0.01450 16 1PZ -0.08174 -0.14264 0.14930 0.26755 -0.38579 17 5 H 1S 0.00862 -0.10251 -0.16311 -0.22875 -0.33458 18 6 H 1S -0.07350 -0.06487 0.00763 0.29020 0.34314 19 7 H 1S -0.00858 -0.10255 0.16310 0.22856 -0.33455 20 8 H 1S 0.07352 -0.06487 -0.00762 -0.29010 0.34320 21 9 H 1S 0.05044 0.05808 0.13515 -0.07800 0.02217 22 10 H 1S -0.05046 0.05808 -0.13512 0.07794 0.02209 23 11 C 1S 0.20441 0.12859 -0.19090 0.10851 -0.02825 24 1PX -0.07821 0.12110 0.18687 -0.21425 0.07812 25 1PY 0.25400 0.23922 -0.08556 0.21045 -0.07344 26 1PZ -0.23645 -0.11070 0.29500 0.10263 -0.15200 27 12 H 1S 0.03369 0.01092 0.09411 0.23169 -0.12329 28 13 C 1S -0.20443 0.12852 0.19091 -0.10847 -0.02817 29 1PX -0.07828 -0.12093 0.18693 -0.21437 -0.07799 30 1PY -0.25408 0.23917 0.08555 -0.21043 -0.07328 31 1PZ -0.23643 0.11057 0.29494 0.10273 0.15190 32 14 H 1S -0.11204 0.03988 0.18303 0.22316 0.18725 33 15 H 1S 0.11202 0.03995 -0.18309 -0.22313 0.18745 34 16 H 1S -0.03369 0.01096 -0.09410 -0.23181 -0.12315 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22837 0.23395 0.23762 1 1 C 1S -0.14897 0.04720 -0.43907 -0.23773 -0.07826 2 1PX 0.10286 -0.01366 -0.26855 0.19611 -0.32190 3 1PY -0.15991 -0.02602 -0.01139 -0.16110 0.32290 4 1PZ -0.02453 -0.02541 0.01021 0.01091 0.01680 5 2 C 1S -0.12634 -0.04598 0.28335 -0.06859 -0.03452 6 1PX 0.11456 0.02573 -0.01736 0.02597 0.19935 7 1PY -0.02090 -0.04425 0.01987 0.15814 0.03651 8 1PZ 0.08078 0.31894 0.08078 -0.14708 0.01516 9 3 C 1S -0.14901 -0.04735 0.43912 -0.23761 0.07809 10 1PX -0.10280 -0.01377 -0.26851 -0.19616 -0.32217 11 1PY -0.15992 0.02586 0.01148 -0.16091 -0.32286 12 1PZ 0.02450 -0.02541 0.01024 -0.01096 0.01672 13 4 C 1S -0.12636 0.04587 -0.28333 -0.06868 0.03479 14 1PX -0.11455 0.02572 -0.01731 -0.02595 0.19950 15 1PY -0.02091 0.04422 -0.01992 0.15815 -0.03651 16 1PZ -0.08107 0.31899 0.08076 0.14713 0.01519 17 5 H 1S 0.03821 -0.25070 -0.25765 0.18207 0.06365 18 6 H 1S 0.21498 0.23386 -0.16121 -0.03306 0.16121 19 7 H 1S 0.03793 0.25085 0.25761 0.18218 -0.06380 20 8 H 1S 0.21516 -0.23375 0.16118 -0.03299 -0.16152 21 9 H 1S 0.28714 0.02383 -0.20999 0.36661 0.32579 22 10 H 1S 0.28715 -0.02353 0.20994 0.36678 -0.32555 23 11 C 1S -0.12865 -0.01848 0.05140 0.03222 -0.14535 24 1PX -0.14946 0.07345 0.01640 0.13684 -0.03996 25 1PY 0.21220 -0.23734 0.08465 -0.07592 0.14667 26 1PZ 0.18870 -0.25258 -0.02685 -0.23811 -0.06364 27 12 H 1S 0.37436 -0.27121 0.00204 -0.19454 0.19175 28 13 C 1S -0.12871 0.01830 -0.05140 0.03216 0.14530 29 1PX 0.14940 0.07371 0.01645 -0.13687 -0.03997 30 1PY 0.21184 0.23751 -0.08460 -0.07583 -0.14667 31 1PZ -0.18849 -0.25282 -0.02699 0.23818 -0.06359 32 14 H 1S -0.12388 -0.26842 0.01025 0.19540 -0.14804 33 15 H 1S -0.12419 0.26831 -0.01040 0.19530 0.14808 34 16 H 1S 0.37406 0.27166 -0.00190 -0.19453 -0.19171 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.14761 0.06192 0.04991 -0.23647 2 1PX 0.14490 -0.09685 -0.04302 -0.23022 3 1PY -0.02949 0.23137 0.03679 -0.20102 4 1PZ -0.02343 0.01044 0.02340 0.01837 5 2 C 1S 0.37877 0.10746 0.07027 -0.30937 6 1PX -0.18820 0.06595 -0.03336 0.17653 7 1PY 0.04364 -0.05298 -0.08492 -0.02558 8 1PZ 0.09194 -0.01175 -0.09185 -0.05245 9 3 C 1S -0.14774 -0.06201 0.04988 0.23644 10 1PX -0.14460 -0.09700 0.04287 -0.23018 11 1PY -0.02921 -0.23139 0.03657 0.20108 12 1PZ 0.02340 0.01041 -0.02337 0.01843 13 4 C 1S 0.37874 -0.10751 0.07018 0.30942 14 1PX 0.18801 0.06595 0.03343 0.17654 15 1PY 0.04359 0.05307 -0.08484 0.02554 16 1PZ -0.09199 -0.01189 0.09181 -0.05255 17 5 H 1S -0.34379 -0.04468 -0.00534 0.25727 18 6 H 1S -0.30982 -0.03052 -0.10591 0.25767 19 7 H 1S -0.34375 0.04465 -0.00531 -0.25735 20 8 H 1S -0.30966 0.03063 -0.10588 -0.25766 21 9 H 1S 0.18918 0.24422 -0.07369 -0.18792 22 10 H 1S 0.18940 -0.24410 -0.07391 0.18796 23 11 C 1S -0.00627 0.38496 -0.36128 0.11613 24 1PX -0.05951 0.00732 -0.12244 -0.05379 25 1PY -0.01821 -0.10897 0.09220 -0.10915 26 1PZ 0.08642 0.07701 -0.25040 0.03904 27 12 H 1S 0.04488 -0.29756 0.25456 -0.10299 28 13 C 1S -0.00630 -0.38447 -0.36187 -0.11605 29 1PX 0.05954 0.00720 0.12247 -0.05377 30 1PY -0.01815 0.10884 0.09234 0.10915 31 1PZ -0.08639 0.07663 0.25056 0.03895 32 14 H 1S -0.05728 0.31191 0.41683 0.10818 33 15 H 1S -0.05733 -0.31249 0.41628 -0.10828 34 16 H 1S 0.04498 0.29720 0.25494 0.10294 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX -0.04115 0.99957 3 1PY 0.04519 -0.03500 1.02899 4 1PZ 0.00066 -0.00119 0.00288 1.01836 5 2 C 1S 0.23081 -0.21617 -0.37393 0.01536 1.08177 6 1PX 0.28241 -0.15618 -0.38497 0.02506 -0.04522 7 1PY 0.39315 -0.34608 -0.46644 0.02607 -0.00928 8 1PZ -0.03087 0.03044 0.04554 0.14617 0.01068 9 3 C 1S 0.32664 0.50995 -0.02060 -0.03232 0.00064 10 1PX -0.50996 -0.59496 0.00853 0.10641 0.00822 11 1PY -0.02044 -0.00830 0.13178 0.00140 0.00950 12 1PZ 0.03228 0.10644 -0.00161 0.96762 -0.00393 13 4 C 1S 0.00064 -0.00822 0.00950 0.00394 -0.01992 14 1PX 0.00968 0.02025 0.00431 -0.01092 0.02067 15 1PY -0.00127 -0.02485 0.01303 -0.00427 -0.00822 16 1PZ 0.00112 -0.00461 0.00016 -0.07085 -0.00414 17 5 H 1S -0.00015 0.00176 0.00214 0.04106 0.50233 18 6 H 1S -0.00584 -0.00458 0.00488 -0.02945 0.50840 19 7 H 1S 0.01569 0.02782 0.00023 0.10742 0.00073 20 8 H 1S 0.02909 0.03369 0.00074 -0.08184 0.00648 21 9 H 1S -0.01954 -0.01719 0.00672 0.00172 0.04600 22 10 H 1S 0.56867 -0.41774 0.68308 0.03020 -0.02031 23 11 C 1S -0.02270 -0.00739 0.01465 -0.01529 -0.00373 24 1PX 0.00672 -0.02201 -0.01604 -0.01368 0.00562 25 1PY -0.01596 -0.01602 0.00095 -0.01874 -0.00608 26 1PZ 0.01130 0.00227 -0.01016 0.00683 -0.01209 27 12 H 1S 0.00967 0.00075 -0.00545 0.00491 0.03533 28 13 C 1S -0.00004 -0.00431 0.00578 -0.00311 0.20017 29 1PX -0.00662 0.01039 -0.01065 -0.00757 -0.21020 30 1PY -0.00628 0.01222 0.01736 -0.00774 0.36597 31 1PZ 0.00627 -0.00396 0.00014 -0.00845 0.12922 32 14 H 1S -0.00161 0.00379 0.00190 0.00794 0.00030 33 15 H 1S 0.00057 0.00332 -0.00145 0.00953 -0.00902 34 16 H 1S 0.03627 -0.02946 -0.04840 -0.00417 -0.01011 6 7 8 9 10 6 1PX 1.05374 7 1PY -0.00680 0.98993 8 1PZ 0.02101 -0.01997 1.13076 9 3 C 1S -0.00968 -0.00126 -0.00111 1.10973 10 1PX 0.02026 0.02485 -0.00461 0.04117 0.99959 11 1PY -0.00431 0.01302 -0.00014 0.04518 0.03500 12 1PZ -0.01091 0.00428 -0.07086 -0.00067 -0.00119 13 4 C 1S -0.02068 -0.00822 0.00413 0.23080 0.21604 14 1PX 0.02056 0.00835 -0.00450 -0.28227 -0.15592 15 1PY -0.00837 -0.02740 -0.00057 0.39324 0.34598 16 1PZ -0.00451 0.00057 0.00469 0.03091 0.03046 17 5 H 1S -0.25393 -0.10177 0.79627 0.01570 -0.02783 18 6 H 1S -0.66914 0.08184 -0.50373 0.02908 -0.03369 19 7 H 1S 0.00044 0.00324 -0.00864 -0.00015 -0.00175 20 8 H 1S 0.00512 -0.00095 0.00317 -0.00584 0.00458 21 9 H 1S 0.05110 0.06768 -0.00575 0.56867 0.41798 22 10 H 1S -0.01854 -0.02248 0.00531 -0.01953 0.01719 23 11 C 1S -0.00568 0.00299 -0.00952 -0.00004 0.00431 24 1PX 0.01581 -0.01826 0.00456 0.00662 0.01039 25 1PY 0.00741 0.01372 0.01157 -0.00628 -0.01222 26 1PZ 0.00723 0.00462 0.00092 -0.00628 -0.00396 27 12 H 1S 0.03327 -0.05111 -0.01382 0.03628 0.02945 28 13 C 1S 0.24381 -0.34584 -0.11790 -0.02270 0.00740 29 1PX -0.13408 0.33470 0.12115 -0.00672 -0.02199 30 1PY 0.36013 -0.45923 -0.18549 -0.01597 0.01602 31 1PZ 0.12677 -0.19243 0.00719 -0.01129 0.00228 32 14 H 1S -0.00097 0.00635 0.00801 0.00057 -0.00332 33 15 H 1S -0.00387 0.01296 0.00689 -0.00162 -0.00380 34 16 H 1S -0.01047 0.00310 0.00170 0.00967 -0.00075 11 12 13 14 15 11 1PY 1.02897 12 1PZ -0.00288 1.01836 13 4 C 1S -0.37399 -0.01541 1.08177 14 1PX 0.38485 0.02510 0.04522 1.05374 15 1PY -0.46670 -0.02617 -0.00930 0.00678 0.98993 16 1PZ -0.04563 0.14616 -0.01068 0.02102 0.01998 17 5 H 1S 0.00026 -0.10742 0.00073 -0.00044 0.00324 18 6 H 1S 0.00073 0.08186 0.00648 -0.00512 -0.00095 19 7 H 1S 0.00215 -0.04106 0.50234 0.25375 -0.10186 20 8 H 1S 0.00487 0.02944 0.50840 0.66925 0.08161 21 9 H 1S 0.68294 -0.03002 -0.02031 0.01853 -0.02249 22 10 H 1S 0.00672 -0.00171 0.04600 -0.05108 0.06770 23 11 C 1S 0.00578 0.00311 0.20018 -0.24392 -0.34576 24 1PX 0.01065 -0.00757 0.21033 -0.13430 -0.33481 25 1PY 0.01735 0.00775 0.36588 -0.36020 -0.45895 26 1PZ -0.00013 -0.00845 -0.12927 0.12689 0.19246 27 12 H 1S -0.04842 0.00416 -0.01011 0.01047 0.00311 28 13 C 1S 0.01464 0.01527 -0.00373 0.00568 0.00299 29 1PX 0.01604 -0.01366 -0.00562 0.01582 0.01826 30 1PY 0.00094 0.01871 -0.00607 -0.00741 0.01371 31 1PZ 0.01015 0.00683 0.01209 0.00723 -0.00462 32 14 H 1S -0.00145 -0.00953 -0.00902 0.00387 0.01295 33 15 H 1S 0.00191 -0.00794 0.00030 0.00098 0.00636 34 16 H 1S -0.00545 -0.00490 0.03533 -0.03329 -0.05110 16 17 18 19 20 16 1PZ 1.13075 17 5 H 1S 0.00864 0.86094 18 6 H 1S -0.00317 0.02183 0.86746 19 7 H 1S -0.79631 -0.01257 0.01107 0.86094 20 8 H 1S 0.50362 0.01106 -0.00072 0.02182 0.86747 21 9 H 1S -0.00531 -0.00384 -0.00800 0.00899 -0.00880 22 10 H 1S 0.00575 0.00898 -0.00879 -0.00384 -0.00801 23 11 C 1S 0.11795 -0.00162 0.03355 0.00228 -0.00942 24 1PX 0.12125 0.00449 -0.05797 -0.00767 0.00299 25 1PY 0.18550 0.00536 -0.00131 -0.00110 -0.00845 26 1PZ 0.00715 -0.00143 -0.01730 0.00845 0.00448 27 12 H 1S -0.00170 0.00232 -0.01137 -0.01438 0.00500 28 13 C 1S 0.00952 0.00228 -0.00941 -0.00163 0.03356 29 1PX 0.00455 0.00767 -0.00299 -0.00450 0.05798 30 1PY -0.01157 -0.00111 -0.00845 0.00536 -0.00133 31 1PZ 0.00092 -0.00845 -0.00448 0.00142 0.01730 32 14 H 1S -0.00689 0.06110 -0.01283 0.01039 0.00579 33 15 H 1S -0.00801 0.01039 0.00579 0.06111 -0.01282 34 16 H 1S 0.01383 -0.01439 0.00501 0.00233 -0.01137 21 22 23 24 25 21 9 H 1S 0.86797 22 10 H 1S -0.01712 0.86797 23 11 C 1S 0.03287 0.00915 1.08549 24 1PX 0.03022 -0.00195 0.01503 1.00755 25 1PY 0.05193 0.00383 -0.03553 -0.03967 1.03965 26 1PZ -0.01596 -0.00498 0.02750 -0.02912 0.03519 27 12 H 1S -0.01101 0.00894 0.51238 0.41655 -0.68762 28 13 C 1S 0.00915 0.03288 0.20061 -0.40139 0.01663 29 1PX 0.00195 -0.03021 0.40141 -0.60097 0.00807 30 1PY 0.00383 0.05195 0.01654 -0.00791 0.08801 31 1PZ 0.00498 0.01596 0.18187 -0.31595 0.00257 32 14 H 1S -0.00045 0.00235 0.00274 0.00588 0.00615 33 15 H 1S 0.00235 -0.00045 0.50640 -0.07862 0.00715 34 16 H 1S 0.00894 -0.01101 -0.00980 0.00537 -0.00663 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S -0.25511 0.87796 28 13 C 1S -0.18188 -0.00980 1.08549 29 1PX -0.31597 -0.00538 -0.01503 1.00758 30 1PY -0.00249 -0.00663 -0.03554 0.03968 1.03961 31 1PZ -0.06747 -0.00639 -0.02750 -0.02914 -0.03516 32 14 H 1S 0.00808 -0.00651 0.50642 0.07859 0.00697 33 15 H 1S 0.84298 0.01558 0.00274 -0.00587 0.00615 34 16 H 1S 0.00639 -0.00375 0.51238 -0.41676 -0.68743 31 32 33 34 31 1PZ 1.11258 32 14 H 1S -0.84297 0.86756 33 15 H 1S -0.00808 0.06391 0.86756 34 16 H 1S 0.25527 0.01557 -0.00651 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99957 3 1PY 0.00000 0.00000 1.02899 4 1PZ 0.00000 0.00000 0.00000 1.01836 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08177 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 1.05374 7 1PY 0.00000 0.98993 8 1PZ 0.00000 0.00000 1.13076 9 3 C 1S 0.00000 0.00000 0.00000 1.10973 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99959 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 1PY 1.02897 12 1PZ 0.00000 1.01836 13 4 C 1S 0.00000 0.00000 1.08177 14 1PX 0.00000 0.00000 0.00000 1.05374 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98993 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 1.13075 17 5 H 1S 0.00000 0.86094 18 6 H 1S 0.00000 0.00000 0.86746 19 7 H 1S 0.00000 0.00000 0.00000 0.86094 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86747 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 0.86797 22 10 H 1S 0.00000 0.86797 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00755 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03965 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 1PZ 1.11258 27 12 H 1S 0.00000 0.87796 28 13 C 1S 0.00000 0.00000 1.08549 29 1PX 0.00000 0.00000 0.00000 1.00758 30 1PY 0.00000 0.00000 0.00000 0.00000 1.03961 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 1.11258 32 14 H 1S 0.00000 0.86756 33 15 H 1S 0.00000 0.00000 0.86756 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99957 3 1PY 1.02899 4 1PZ 1.01836 5 2 C 1S 1.08177 6 1PX 1.05374 7 1PY 0.98993 8 1PZ 1.13076 9 3 C 1S 1.10973 10 1PX 0.99959 11 1PY 1.02897 12 1PZ 1.01836 13 4 C 1S 1.08177 14 1PX 1.05374 15 1PY 0.98993 16 1PZ 1.13075 17 5 H 1S 0.86094 18 6 H 1S 0.86746 19 7 H 1S 0.86094 20 8 H 1S 0.86747 21 9 H 1S 0.86797 22 10 H 1S 0.86797 23 11 C 1S 1.08549 24 1PX 1.00755 25 1PY 1.03965 26 1PZ 1.11258 27 12 H 1S 0.87796 28 13 C 1S 1.08549 29 1PX 1.00758 30 1PY 1.03961 31 1PZ 1.11258 32 14 H 1S 0.86756 33 15 H 1S 0.86756 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156642 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256200 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156649 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256194 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860941 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867463 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860936 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867465 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245266 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877961 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.245264 0.000000 0.000000 0.000000 14 H 0.000000 0.867556 0.000000 0.000000 15 H 0.000000 0.000000 0.867555 0.000000 16 H 0.000000 0.000000 0.000000 0.877961 Mulliken charges: 1 1 C -0.156642 2 C -0.256200 3 C -0.156649 4 C -0.256194 5 H 0.139059 6 H 0.132537 7 H 0.139064 8 H 0.132535 9 H 0.132027 10 H 0.132025 11 C -0.245266 12 H 0.122039 13 C -0.245264 14 H 0.132444 15 H 0.132445 16 H 0.122039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C 0.015397 3 C -0.024622 4 C 0.015405 11 C 0.009218 13 C 0.009219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3718 Z= 0.0002 Tot= 0.3718 N-N= 1.464417862432D+02 E-N=-2.509584416257D+02 KE=-2.116774962845D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074190 -1.102627 2 O -0.949924 -0.977656 3 O -0.943728 -0.961586 4 O -0.789548 -0.800003 5 O -0.765560 -0.783393 6 O -0.643675 -0.666763 7 O -0.613940 -0.609340 8 O -0.552654 -0.577859 9 O -0.528774 -0.535126 10 O -0.508129 -0.473791 11 O -0.486566 -0.479526 12 O -0.478260 -0.493974 13 O -0.472663 -0.473741 14 O -0.418436 -0.440372 15 O -0.411936 -0.427116 16 O -0.401296 -0.410095 17 O -0.345597 -0.370908 18 V 0.055737 -0.251852 19 V 0.151703 -0.185182 20 V 0.153765 -0.180233 21 V 0.169451 -0.180539 22 V 0.173645 -0.189195 23 V 0.182563 -0.194466 24 V 0.209048 -0.223866 25 V 0.213401 -0.229217 26 V 0.218695 -0.234944 27 V 0.224116 -0.217972 28 V 0.228368 -0.225507 29 V 0.233953 -0.211886 30 V 0.237615 -0.187467 31 V 0.239422 -0.235693 32 V 0.241700 -0.235137 33 V 0.244137 -0.229698 34 V 0.246818 -0.202485 Total kinetic energy from orbitals=-2.116774962845D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|NA2615|12-Dec-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-0.69064994,1.2791188282,0.15549817 48|C,-1.4883552433,0.0078425462,0.1602954601|C,0.641763729,1.311671504 8,0.0502159202|C,1.4884769391,0.0825127751,-0.1071493144|H,-1.83871152 61,-0.1866734639,1.195964422|H,-2.4031774681,0.1313851874,-0.452246432 8|H,1.8434869525,0.0290515154,-1.1580024261|H,2.399334557,0.1663949674 ,0.5178966418|H,1.1927337226,2.2503982638,0.0578212885|H,-1.2778498509 ,2.1895630338,0.2609079924|C,0.7297274246,-1.2049165675,0.2530120799|H ,1.2918211798,-2.088051999,-0.0999437374|C,-0.6807480754,-1.1957809854 ,-0.3515465804|H,-0.6115038063,-1.1526691875,-1.4555577269|H,0.6614209 986,-1.2987502265,1.3539590175|H,-1.2070635929,-2.1364481923,-0.109523 7792||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=4.375e-009 |RMSF=5.596e-006|Dipole=0.0028316,-0.1459707,-0.0088151|PG=C01 [X(C6H1 0)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 8 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 13:48:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.69064994,1.2791188282,0.1554981748 C,0,-1.4883552433,0.0078425462,0.1602954601 C,0,0.641763729,1.3116715048,0.0502159202 C,0,1.4884769391,0.0825127751,-0.1071493144 H,0,-1.8387115261,-0.1866734639,1.195964422 H,0,-2.4031774681,0.1313851874,-0.4522464328 H,0,1.8434869525,0.0290515154,-1.1580024261 H,0,2.399334557,0.1663949674,0.5178966418 H,0,1.1927337226,2.2503982638,0.0578212885 H,0,-1.2778498509,2.1895630338,0.2609079924 C,0,0.7297274246,-1.2049165675,0.2530120799 H,0,1.2918211798,-2.088051999,-0.0999437374 C,0,-0.6807480754,-1.1957809854,-0.3515465804 H,0,-0.6115038063,-1.1526691875,-1.4555577269 H,0,0.6614209986,-1.2987502265,1.3539590175 H,0,-1.2070635929,-2.1364481923,-0.1095237792 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.337 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.1105 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1079 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5372 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5008 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0885 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.1105 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1079 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.5346 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.107 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.107 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.4065 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.9264 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.6605 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 108.6049 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 110.0395 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 112.5156 calculate D2E/DX2 analytically ! ! A7 A(5,2,6) 105.9417 calculate D2E/DX2 analytically ! ! A8 A(5,2,13) 109.8246 calculate D2E/DX2 analytically ! ! A9 A(6,2,13) 109.6972 calculate D2E/DX2 analytically ! ! A10 A(1,3,4) 123.4052 calculate D2E/DX2 analytically ! ! A11 A(1,3,9) 121.6614 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 114.9269 calculate D2E/DX2 analytically ! ! A13 A(3,4,7) 108.6027 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 110.0396 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 112.5126 calculate D2E/DX2 analytically ! ! A16 A(7,4,8) 105.9439 calculate D2E/DX2 analytically ! ! A17 A(7,4,11) 109.828 calculate D2E/DX2 analytically ! ! A18 A(8,4,11) 109.6971 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 110.0917 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 110.8784 calculate D2E/DX2 analytically ! ! A21 A(4,11,15) 109.5394 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 110.2758 calculate D2E/DX2 analytically ! ! A23 A(12,11,15) 106.3418 calculate D2E/DX2 analytically ! ! A24 A(13,11,15) 109.6074 calculate D2E/DX2 analytically ! ! A25 A(2,13,11) 110.8775 calculate D2E/DX2 analytically ! ! A26 A(2,13,14) 109.5384 calculate D2E/DX2 analytically ! ! A27 A(2,13,16) 110.0885 calculate D2E/DX2 analytically ! ! A28 A(11,13,14) 109.6103 calculate D2E/DX2 analytically ! ! A29 A(11,13,16) 110.2738 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 106.3463 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 105.8795 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -138.5725 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) -15.9178 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,5) -73.1964 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,6) 42.3517 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,13) 165.0064 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,4) 1.4717 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,9) -179.5014 calculate D2E/DX2 analytically ! ! D9 D(10,1,3,4) -179.5129 calculate D2E/DX2 analytically ! ! D10 D(10,1,3,9) -0.4861 calculate D2E/DX2 analytically ! ! D11 D(1,2,13,11) 44.2097 calculate D2E/DX2 analytically ! ! D12 D(1,2,13,14) -76.8885 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,16) 166.5109 calculate D2E/DX2 analytically ! ! D14 D(5,2,13,11) -76.8924 calculate D2E/DX2 analytically ! ! D15 D(5,2,13,14) 162.0094 calculate D2E/DX2 analytically ! ! D16 D(5,2,13,16) 45.4088 calculate D2E/DX2 analytically ! ! D17 D(6,2,13,11) 167.0568 calculate D2E/DX2 analytically ! ! D18 D(6,2,13,14) 45.9586 calculate D2E/DX2 analytically ! ! D19 D(6,2,13,16) -70.642 calculate D2E/DX2 analytically ! ! D20 D(1,3,4,7) 105.8673 calculate D2E/DX2 analytically ! ! D21 D(1,3,4,8) -138.5832 calculate D2E/DX2 analytically ! ! D22 D(1,3,4,11) -15.9307 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,7) -73.2193 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,8) 42.3302 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,11) 164.9827 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,12) 166.5296 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) 44.223 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -76.8728 calculate D2E/DX2 analytically ! ! D29 D(7,4,11,12) 45.43 calculate D2E/DX2 analytically ! ! D30 D(7,4,11,13) -76.8766 calculate D2E/DX2 analytically ! ! D31 D(7,4,11,15) 162.0276 calculate D2E/DX2 analytically ! ! D32 D(8,4,11,12) -70.6254 calculate D2E/DX2 analytically ! ! D33 D(8,4,11,13) 167.0681 calculate D2E/DX2 analytically ! ! D34 D(8,4,11,15) 45.9722 calculate D2E/DX2 analytically ! ! D35 D(4,11,13,2) -59.3189 calculate D2E/DX2 analytically ! ! D36 D(4,11,13,14) 61.7369 calculate D2E/DX2 analytically ! ! D37 D(4,11,13,16) 178.4879 calculate D2E/DX2 analytically ! ! D38 D(12,11,13,2) 178.4818 calculate D2E/DX2 analytically ! ! D39 D(12,11,13,14) -60.4624 calculate D2E/DX2 analytically ! ! D40 D(12,11,13,16) 56.2886 calculate D2E/DX2 analytically ! ! D41 D(15,11,13,2) 61.7369 calculate D2E/DX2 analytically ! ! D42 D(15,11,13,14) -177.2074 calculate D2E/DX2 analytically ! ! D43 D(15,11,13,16) -60.4564 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690650 1.279119 0.155498 2 6 0 -1.488355 0.007843 0.160295 3 6 0 0.641764 1.311672 0.050216 4 6 0 1.488477 0.082513 -0.107149 5 1 0 -1.838712 -0.186673 1.195964 6 1 0 -2.403177 0.131385 -0.452246 7 1 0 1.843487 0.029052 -1.158002 8 1 0 2.399335 0.166395 0.517897 9 1 0 1.192734 2.250398 0.057821 10 1 0 -1.277850 2.189563 0.260908 11 6 0 0.729727 -1.204917 0.253012 12 1 0 1.291821 -2.088052 -0.099944 13 6 0 -0.680748 -1.195781 -0.351547 14 1 0 -0.611504 -1.152669 -1.455558 15 1 0 0.661421 -1.298750 1.353959 16 1 0 -1.207064 -2.136448 -0.109524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500833 0.000000 3 C 1.336963 2.499899 0.000000 4 C 2.499889 2.989755 1.500839 0.000000 5 H 2.132877 1.110494 3.116173 3.583399 0.000000 6 H 2.149278 1.107867 3.304120 3.907231 1.770983 7 H 3.116056 3.583229 2.132849 1.110487 4.375647 8 H 3.304163 3.907320 2.149288 1.107872 4.306445 9 H 2.121334 3.496826 1.088501 2.194176 4.052696 10 H 1.088496 2.194160 2.121321 3.496812 2.614459 11 C 2.863112 2.529678 2.526278 1.537170 2.919393 12 H 3.915773 3.491401 3.464570 2.179467 3.885210 13 C 2.526326 1.537180 2.863175 2.529684 2.180360 14 H 2.918109 2.174083 3.148175 2.784564 3.077297 15 H 3.147986 2.784521 2.917950 2.174108 2.740865 16 H 3.464537 2.179429 3.915764 3.491380 2.430000 6 7 8 9 10 6 H 0.000000 7 H 4.306126 0.000000 8 H 4.899645 1.771007 0.000000 9 H 4.204874 2.614591 2.451658 0.000000 10 H 2.451744 4.052636 4.204871 2.479663 0.000000 11 C 3.478245 2.180390 2.176752 3.491658 3.943719 12 H 4.324700 2.430216 2.586667 4.342448 5.003140 13 C 2.176758 2.919306 3.478270 3.943814 3.491731 14 H 2.421884 2.740800 3.834006 4.138412 3.815860 15 H 3.833983 3.077383 2.421981 3.815589 4.138099 16 H 2.586738 3.885171 4.324679 5.003144 4.342419 11 12 13 14 15 11 C 0.000000 12 H 1.104742 0.000000 13 C 1.534606 2.179560 0.000000 14 H 2.172750 2.516997 1.107020 0.000000 15 H 1.107048 1.770377 2.172733 3.087890 0.000000 16 H 2.179528 2.499372 1.104734 1.770401 2.516894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666810 1.307154 0.043987 2 6 0 -1.490487 0.054514 0.114334 3 6 0 0.667257 1.306942 -0.043968 4 6 0 1.490501 0.054017 -0.114453 5 1 0 -1.858314 -0.069681 1.154755 6 1 0 -2.394468 0.158590 -0.517612 7 1 0 1.858079 -0.070273 -1.154944 8 1 0 2.394621 0.157781 0.517354 9 1 0 1.237270 2.233337 -0.085333 10 1 0 -1.236491 2.233735 0.085639 11 6 0 0.700778 -1.193891 0.312106 12 1 0 1.249167 -2.107784 0.021374 13 6 0 -0.701167 -1.193722 -0.312047 14 1 0 -0.616587 -1.219232 -1.415537 15 1 0 0.616132 -1.219204 1.415623 16 1 0 -1.249844 -2.107353 -0.021067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111640 4.5413823 2.5447643 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.260087776557 2.470163313106 0.083123051647 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 -2.816612212760 0.103016641903 0.216060794150 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 C3 Shell 3 SP 6 bf 9 - 12 1.260933023929 2.469762179658 -0.083087753693 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 C4 Shell 4 SP 6 bf 13 - 16 2.816638263005 0.102078012435 -0.216285700191 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -3.511703790398 -0.131677698691 2.182171137761 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 18 - 18 -4.524888692171 0.299691297065 -0.978145482000 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 H7 Shell 7 S 6 bf 19 - 19 3.511259690786 -0.132796548932 -2.182528213930 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 H8 Shell 8 S 6 bf 20 - 20 4.525177028058 0.298162341441 0.977657670171 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.338101925772 4.220394879051 -0.161256221468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.336630166065 4.221146788562 0.161833479609 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 1.324278387245 -2.256127791093 0.589794764051 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.360583629260 -3.983134758121 0.040391696188 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 C13 Shell 13 SP 6 bf 28 - 31 -1.325012717799 -2.255807408052 -0.589684183520 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 -1.165179659836 -2.304014136160 -2.674977469415 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 1.164321605875 -2.303962498611 2.675139082587 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.361863373661 -3.982319353350 -0.039811514169 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4417862432 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_Product_min_Ethylene+diene.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=895192. 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) = -0.618508203010E-02 A.U. after 2 cycles NFock= 1 Conv=0.49D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07419 -0.94992 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07419 -0.94992 -0.94373 -0.78955 -0.76556 1 1 C 1S 0.33878 -0.20490 0.45376 -0.18040 0.25643 2 1PX 0.06328 0.16371 0.13815 -0.22765 -0.18873 3 1PY -0.09562 0.08122 0.05778 -0.17466 0.01227 4 1PZ -0.00420 -0.00984 -0.00668 0.01882 0.04221 5 2 C 1S 0.35176 -0.47038 0.01453 0.37328 0.06237 6 1PX 0.09827 0.01247 0.01796 -0.14533 -0.01418 7 1PY -0.01021 -0.00205 0.18625 0.02905 0.26156 8 1PZ -0.01704 0.01385 0.01430 0.02717 0.08791 9 3 C 1S 0.33877 0.20523 0.45359 -0.18038 -0.25646 10 1PX -0.06331 0.16358 -0.13826 0.22760 -0.18870 11 1PY -0.09560 -0.08124 0.05788 -0.17473 -0.01223 12 1PZ 0.00420 -0.00984 0.00670 -0.01886 0.04220 13 4 C 1S 0.35175 0.47039 0.01418 0.37329 -0.06234 14 1PX -0.09828 0.01245 -0.01791 0.14533 -0.01425 15 1PY -0.01017 0.00218 0.18625 0.02901 -0.26154 16 1PZ 0.01706 0.01385 -0.01431 -0.02721 0.08792 17 5 H 1S 0.13933 -0.20671 -0.00143 0.20595 0.06219 18 6 H 1S 0.12827 -0.22265 0.00414 0.22803 0.01977 19 7 H 1S 0.13932 0.20670 -0.00157 0.20596 -0.06219 20 8 H 1S 0.12827 0.22266 0.00397 0.22803 -0.01976 21 9 H 1S 0.10638 0.10343 0.19802 -0.09725 -0.18344 22 10 H 1S 0.10639 -0.10329 0.19810 -0.09726 0.18343 23 11 C 1S 0.37251 0.22630 -0.36353 -0.20710 0.36622 24 1PX -0.04600 0.15034 0.06390 0.15562 0.16480 25 1PY 0.07607 0.07420 0.06408 0.15979 -0.05115 26 1PZ -0.04221 -0.00836 0.02667 -0.00498 0.11793 27 12 H 1S 0.13758 0.11144 -0.18055 -0.12501 0.22126 28 13 C 1S 0.37251 -0.22656 -0.36338 -0.20707 -0.36622 29 1PX 0.04602 0.15027 -0.06398 -0.15557 0.16481 30 1PY 0.07605 -0.07420 0.06415 0.15984 0.05111 31 1PZ 0.04220 -0.00837 -0.02667 0.00493 0.11793 32 14 H 1S 0.15403 -0.08952 -0.15302 -0.10277 -0.22761 33 15 H 1S 0.15403 0.08941 -0.15307 -0.10280 0.22760 34 16 H 1S 0.13759 -0.11157 -0.18047 -0.12500 -0.22125 6 7 8 9 10 O O O O O Eigenvalues -- -0.64367 -0.61394 -0.55265 -0.52877 -0.50813 1 1 C 1S -0.25453 0.01576 -0.14195 -0.00064 -0.00381 2 1PX 0.17410 -0.18376 0.06964 0.06679 0.46463 3 1PY -0.10001 0.36185 -0.11025 0.01716 0.04185 4 1PZ 0.06527 0.01106 -0.15682 -0.08696 -0.01315 5 2 C 1S 0.16410 0.00405 0.11728 -0.00860 0.02499 6 1PX -0.11784 -0.31388 -0.20617 -0.04359 -0.11101 7 1PY -0.16417 -0.00016 0.06494 -0.06027 -0.30164 8 1PZ 0.19080 0.01224 -0.25333 -0.44355 0.10587 9 3 C 1S 0.25453 0.01570 0.14196 -0.00074 -0.00381 10 1PX 0.17419 0.18384 0.06964 -0.06682 -0.46462 11 1PY 0.10000 0.36176 0.11030 0.01712 0.04196 12 1PZ 0.06530 -0.01099 -0.15674 0.08710 0.01310 13 4 C 1S -0.16409 0.00411 -0.11729 -0.00854 0.02500 14 1PX -0.11770 0.31393 -0.20614 0.04377 0.11085 15 1PY 0.16422 -0.00030 -0.06490 -0.06027 -0.30166 16 1PZ 0.19085 -0.01225 -0.25305 0.44375 -0.10591 17 5 H 1S 0.22966 0.08177 -0.06695 -0.28334 0.13604 18 6 H 1S 0.05869 0.16963 0.28168 0.20088 0.01250 19 7 H 1S -0.22966 0.08178 0.06681 -0.28343 0.13604 20 8 H 1S -0.05866 0.16970 -0.28153 0.20107 0.01248 21 9 H 1S 0.23660 0.27342 0.17102 -0.01775 -0.16178 22 10 H 1S -0.23654 0.27347 -0.17102 -0.01765 -0.16175 23 11 C 1S 0.13324 0.01383 0.12674 0.00848 -0.04562 24 1PX -0.06075 0.12890 0.14903 0.20591 0.30953 25 1PY -0.05469 -0.26608 -0.16449 0.14202 -0.02837 26 1PZ 0.29151 0.03625 -0.23886 0.26221 -0.05544 27 12 H 1S 0.02319 0.19010 0.25644 -0.05757 0.11955 28 13 C 1S -0.13325 0.01387 -0.12672 0.00856 -0.04563 29 1PX -0.06078 -0.12897 0.14900 -0.20592 -0.30956 30 1PY 0.05471 -0.26606 0.16444 0.14195 -0.02827 31 1PZ 0.29149 -0.03627 -0.23905 -0.26218 0.05548 32 14 H 1S -0.25368 0.03055 0.11176 0.17185 -0.07838 33 15 H 1S 0.25368 0.03049 -0.11165 0.17185 -0.07835 34 16 H 1S -0.02314 0.19011 -0.25646 -0.05746 0.11956 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41844 -0.41194 1 1 C 1S -0.07107 -0.03473 0.04216 0.00509 0.02503 2 1PX -0.04357 0.03538 -0.00536 -0.11828 -0.23173 3 1PY 0.33650 -0.07407 -0.28143 -0.00749 -0.03074 4 1PZ 0.00867 0.26865 -0.01366 0.06575 -0.00285 5 2 C 1S 0.01581 0.01644 0.09652 -0.01736 0.03027 6 1PX 0.04396 -0.01550 0.45969 0.16622 0.29131 7 1PY -0.32305 0.09611 -0.00656 -0.00890 -0.07675 8 1PZ 0.03199 0.35517 -0.04800 0.24065 -0.11481 9 3 C 1S -0.07101 0.03483 -0.04217 0.00509 0.02503 10 1PX 0.04373 0.03533 -0.00530 0.11829 0.23170 11 1PY 0.33651 0.07352 0.28152 -0.00765 -0.03068 12 1PZ -0.00819 0.26865 -0.01362 -0.06572 0.00282 13 4 C 1S 0.01581 -0.01646 -0.09650 -0.01737 0.03027 14 1PX -0.04423 -0.01550 0.45969 -0.16622 -0.29134 15 1PY -0.32317 -0.09570 0.00629 -0.00864 -0.07681 16 1PZ -0.03151 0.35511 -0.04807 -0.24066 0.11476 17 5 H 1S 0.04764 0.25453 -0.09871 0.14005 -0.15133 18 6 H 1S -0.05389 -0.12897 -0.21928 -0.23895 -0.13740 19 7 H 1S 0.04728 -0.25453 0.09871 0.14007 -0.15125 20 8 H 1S -0.05378 0.12894 0.21929 -0.23894 -0.13748 21 9 H 1S 0.19567 0.07643 0.16568 0.05351 0.10161 22 10 H 1S 0.19561 -0.07672 -0.16565 0.05361 0.10151 23 11 C 1S 0.06607 -0.01053 -0.04028 -0.03224 0.00503 24 1PX -0.09550 0.15591 -0.00834 0.27647 0.36234 25 1PY 0.39110 0.03119 -0.28860 0.04186 0.00622 26 1PZ -0.08604 -0.31730 0.03428 0.38998 -0.24476 27 12 H 1S -0.23247 0.09867 0.15565 -0.01626 0.20812 28 13 C 1S 0.06606 0.01044 0.04030 -0.03224 0.00502 29 1PX 0.09584 0.15572 -0.00822 -0.27648 -0.36233 30 1PY 0.39098 -0.03183 0.28870 0.04210 0.00623 31 1PZ 0.08554 -0.31735 0.03432 -0.38998 0.24479 32 14 H 1S -0.02911 0.24704 -0.01040 0.29071 -0.23061 33 15 H 1S -0.02943 -0.24706 0.01034 0.29071 -0.23060 34 16 H 1S -0.23257 -0.09834 -0.15569 -0.01642 0.20823 16 17 18 19 20 O O V V V Eigenvalues -- -0.40130 -0.34560 0.05574 0.15170 0.15377 1 1 C 1S 0.00560 -0.00024 0.00091 -0.09778 -0.01326 2 1PX -0.02672 0.03995 -0.04917 0.10123 0.11272 3 1PY -0.33263 -0.00765 -0.00007 0.27042 0.02606 4 1PZ -0.03189 0.62641 -0.68991 -0.03728 0.00040 5 2 C 1S 0.00209 0.00038 0.00799 -0.01877 0.11420 6 1PX 0.00716 -0.01550 0.00962 -0.01693 0.23305 7 1PY 0.38141 0.00598 -0.01535 0.47170 -0.17668 8 1PZ -0.03436 -0.21402 0.01015 0.06431 -0.06432 9 3 C 1S -0.00562 0.00021 0.00086 -0.09778 0.01317 10 1PX -0.02666 0.03990 0.04913 -0.10123 0.11263 11 1PY 0.33268 0.00751 -0.00022 0.27047 -0.02588 12 1PZ -0.03184 0.62642 0.68991 0.03734 0.00045 13 4 C 1S -0.00211 -0.00038 0.00801 -0.01868 -0.11416 14 1PX 0.00708 -0.01549 -0.00964 0.01692 0.23303 15 1PY -0.38140 -0.00596 -0.01533 0.47156 0.17689 16 1PZ -0.03453 -0.21401 -0.01014 -0.06424 -0.06435 17 5 H 1S -0.06504 -0.18922 0.11215 0.00746 0.03376 18 6 H 1S 0.04335 0.13321 -0.08200 -0.01079 0.13888 19 7 H 1S 0.06518 0.18922 0.11215 0.00751 -0.03369 20 8 H 1S -0.04341 -0.13317 -0.08198 -0.01072 -0.13890 21 9 H 1S 0.24167 0.00386 0.00201 -0.15879 -0.07880 22 10 H 1S -0.24168 -0.00386 0.00198 -0.15885 0.07870 23 11 C 1S 0.01653 -0.00369 -0.02056 0.11117 -0.05653 24 1PX 0.00511 -0.04035 -0.01802 0.13108 0.54882 25 1PY 0.33765 -0.03788 -0.03033 0.30815 0.19269 26 1PZ 0.04200 0.04005 0.01118 -0.08397 0.09598 27 12 H 1S -0.24253 0.00106 -0.00175 0.14614 -0.07992 28 13 C 1S -0.01655 0.00367 -0.02054 0.11117 0.05657 29 1PX 0.00501 -0.04032 0.01798 -0.13127 0.54871 30 1PY -0.33763 0.03785 -0.03031 0.30836 -0.19272 31 1PZ 0.04174 0.04005 -0.01117 0.08392 0.09602 32 14 H 1S -0.03850 -0.04045 0.00443 0.00869 0.00170 33 15 H 1S 0.03876 0.04044 0.00443 0.00864 -0.00171 34 16 H 1S 0.24243 -0.00104 -0.00176 0.14609 0.08001 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.17029 0.16453 0.10558 0.05476 -0.03612 2 1PX -0.17953 -0.12870 -0.29060 0.17635 0.01766 3 1PY -0.22467 -0.28737 -0.15665 -0.03093 0.01963 4 1PZ 0.02116 -0.02399 0.00930 -0.03868 -0.08695 5 2 C 1S 0.01155 -0.25467 -0.14202 0.01931 0.01422 6 1PX -0.04340 -0.40703 -0.26201 0.17423 0.15916 7 1PY -0.43475 -0.04396 -0.12541 -0.05000 -0.01456 8 1PZ -0.08179 0.14251 0.14927 0.26776 0.38581 9 3 C 1S -0.17036 0.16447 -0.10555 -0.05473 -0.03605 10 1PX -0.17951 0.12859 -0.29053 0.17639 -0.01781 11 1PY 0.22484 -0.28737 0.15668 0.03090 0.01954 12 1PZ 0.02118 0.02396 0.00928 -0.03861 0.08696 13 4 C 1S -0.01147 -0.25470 0.14199 -0.01928 0.01418 14 1PX -0.04340 0.40705 -0.26191 0.17428 -0.15928 15 1PY 0.43483 -0.04394 0.12542 0.04992 -0.01450 16 1PZ -0.08174 -0.14264 0.14930 0.26755 -0.38579 17 5 H 1S 0.00862 -0.10251 -0.16311 -0.22875 -0.33458 18 6 H 1S -0.07350 -0.06487 0.00763 0.29020 0.34314 19 7 H 1S -0.00858 -0.10255 0.16310 0.22856 -0.33455 20 8 H 1S 0.07352 -0.06487 -0.00762 -0.29010 0.34320 21 9 H 1S 0.05044 0.05808 0.13515 -0.07800 0.02217 22 10 H 1S -0.05046 0.05808 -0.13512 0.07794 0.02209 23 11 C 1S 0.20441 0.12859 -0.19090 0.10851 -0.02825 24 1PX -0.07821 0.12110 0.18687 -0.21425 0.07812 25 1PY 0.25400 0.23922 -0.08556 0.21045 -0.07344 26 1PZ -0.23645 -0.11070 0.29500 0.10263 -0.15200 27 12 H 1S 0.03369 0.01092 0.09411 0.23169 -0.12329 28 13 C 1S -0.20443 0.12852 0.19091 -0.10847 -0.02817 29 1PX -0.07828 -0.12093 0.18693 -0.21437 -0.07799 30 1PY -0.25408 0.23917 0.08555 -0.21043 -0.07328 31 1PZ -0.23643 0.11057 0.29494 0.10273 0.15190 32 14 H 1S -0.11204 0.03988 0.18303 0.22316 0.18725 33 15 H 1S 0.11202 0.03995 -0.18309 -0.22313 0.18745 34 16 H 1S -0.03369 0.01096 -0.09410 -0.23181 -0.12315 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22837 0.23395 0.23762 1 1 C 1S -0.14897 0.04720 -0.43907 -0.23773 -0.07826 2 1PX 0.10286 -0.01366 -0.26855 0.19611 -0.32190 3 1PY -0.15991 -0.02602 -0.01139 -0.16110 0.32290 4 1PZ -0.02453 -0.02541 0.01021 0.01091 0.01680 5 2 C 1S -0.12634 -0.04598 0.28335 -0.06859 -0.03452 6 1PX 0.11456 0.02573 -0.01736 0.02597 0.19935 7 1PY -0.02090 -0.04425 0.01987 0.15814 0.03651 8 1PZ 0.08078 0.31894 0.08078 -0.14708 0.01516 9 3 C 1S -0.14901 -0.04735 0.43912 -0.23761 0.07809 10 1PX -0.10280 -0.01377 -0.26851 -0.19616 -0.32217 11 1PY -0.15992 0.02586 0.01148 -0.16091 -0.32286 12 1PZ 0.02450 -0.02541 0.01024 -0.01096 0.01672 13 4 C 1S -0.12636 0.04587 -0.28333 -0.06868 0.03479 14 1PX -0.11455 0.02572 -0.01731 -0.02595 0.19950 15 1PY -0.02091 0.04422 -0.01992 0.15815 -0.03651 16 1PZ -0.08107 0.31899 0.08076 0.14713 0.01519 17 5 H 1S 0.03821 -0.25070 -0.25765 0.18207 0.06365 18 6 H 1S 0.21498 0.23386 -0.16121 -0.03306 0.16121 19 7 H 1S 0.03793 0.25085 0.25761 0.18218 -0.06380 20 8 H 1S 0.21516 -0.23375 0.16118 -0.03299 -0.16152 21 9 H 1S 0.28714 0.02383 -0.20999 0.36661 0.32579 22 10 H 1S 0.28715 -0.02353 0.20994 0.36678 -0.32555 23 11 C 1S -0.12865 -0.01848 0.05140 0.03222 -0.14535 24 1PX -0.14946 0.07345 0.01640 0.13684 -0.03996 25 1PY 0.21220 -0.23734 0.08465 -0.07592 0.14667 26 1PZ 0.18870 -0.25258 -0.02685 -0.23811 -0.06364 27 12 H 1S 0.37436 -0.27121 0.00204 -0.19454 0.19175 28 13 C 1S -0.12871 0.01830 -0.05140 0.03216 0.14530 29 1PX 0.14940 0.07371 0.01645 -0.13687 -0.03997 30 1PY 0.21184 0.23751 -0.08460 -0.07583 -0.14667 31 1PZ -0.18849 -0.25282 -0.02699 0.23818 -0.06359 32 14 H 1S -0.12388 -0.26842 0.01025 0.19540 -0.14804 33 15 H 1S -0.12419 0.26831 -0.01040 0.19530 0.14808 34 16 H 1S 0.37406 0.27166 -0.00190 -0.19453 -0.19171 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.14761 0.06192 0.04991 -0.23647 2 1PX 0.14490 -0.09685 -0.04302 -0.23022 3 1PY -0.02949 0.23137 0.03679 -0.20102 4 1PZ -0.02343 0.01044 0.02340 0.01837 5 2 C 1S 0.37877 0.10746 0.07027 -0.30937 6 1PX -0.18820 0.06595 -0.03336 0.17653 7 1PY 0.04364 -0.05298 -0.08492 -0.02558 8 1PZ 0.09194 -0.01175 -0.09185 -0.05245 9 3 C 1S -0.14774 -0.06201 0.04988 0.23644 10 1PX -0.14460 -0.09700 0.04287 -0.23018 11 1PY -0.02921 -0.23139 0.03657 0.20108 12 1PZ 0.02340 0.01041 -0.02337 0.01843 13 4 C 1S 0.37874 -0.10751 0.07018 0.30942 14 1PX 0.18801 0.06595 0.03343 0.17654 15 1PY 0.04359 0.05307 -0.08484 0.02554 16 1PZ -0.09199 -0.01189 0.09181 -0.05255 17 5 H 1S -0.34379 -0.04468 -0.00534 0.25727 18 6 H 1S -0.30982 -0.03052 -0.10591 0.25767 19 7 H 1S -0.34375 0.04465 -0.00531 -0.25735 20 8 H 1S -0.30966 0.03063 -0.10588 -0.25766 21 9 H 1S 0.18918 0.24422 -0.07369 -0.18792 22 10 H 1S 0.18940 -0.24410 -0.07391 0.18796 23 11 C 1S -0.00627 0.38496 -0.36128 0.11613 24 1PX -0.05951 0.00732 -0.12244 -0.05379 25 1PY -0.01821 -0.10897 0.09220 -0.10915 26 1PZ 0.08642 0.07701 -0.25040 0.03904 27 12 H 1S 0.04488 -0.29756 0.25456 -0.10299 28 13 C 1S -0.00630 -0.38447 -0.36187 -0.11605 29 1PX 0.05954 0.00720 0.12247 -0.05377 30 1PY -0.01815 0.10884 0.09234 0.10915 31 1PZ -0.08639 0.07663 0.25056 0.03895 32 14 H 1S -0.05728 0.31191 0.41683 0.10818 33 15 H 1S -0.05733 -0.31249 0.41628 -0.10828 34 16 H 1S 0.04498 0.29720 0.25494 0.10294 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX -0.04115 0.99957 3 1PY 0.04519 -0.03500 1.02899 4 1PZ 0.00066 -0.00119 0.00288 1.01836 5 2 C 1S 0.23081 -0.21617 -0.37393 0.01536 1.08177 6 1PX 0.28241 -0.15618 -0.38497 0.02506 -0.04522 7 1PY 0.39315 -0.34608 -0.46644 0.02607 -0.00928 8 1PZ -0.03087 0.03044 0.04554 0.14617 0.01068 9 3 C 1S 0.32664 0.50995 -0.02060 -0.03232 0.00064 10 1PX -0.50996 -0.59496 0.00853 0.10641 0.00822 11 1PY -0.02044 -0.00830 0.13178 0.00140 0.00950 12 1PZ 0.03228 0.10644 -0.00161 0.96762 -0.00393 13 4 C 1S 0.00064 -0.00822 0.00950 0.00394 -0.01992 14 1PX 0.00968 0.02025 0.00431 -0.01092 0.02067 15 1PY -0.00127 -0.02485 0.01303 -0.00427 -0.00822 16 1PZ 0.00112 -0.00461 0.00016 -0.07085 -0.00414 17 5 H 1S -0.00015 0.00176 0.00214 0.04106 0.50233 18 6 H 1S -0.00584 -0.00458 0.00488 -0.02945 0.50840 19 7 H 1S 0.01569 0.02782 0.00023 0.10742 0.00073 20 8 H 1S 0.02909 0.03369 0.00074 -0.08184 0.00648 21 9 H 1S -0.01954 -0.01719 0.00672 0.00172 0.04600 22 10 H 1S 0.56867 -0.41774 0.68308 0.03020 -0.02031 23 11 C 1S -0.02270 -0.00739 0.01465 -0.01529 -0.00373 24 1PX 0.00672 -0.02201 -0.01604 -0.01368 0.00562 25 1PY -0.01596 -0.01602 0.00095 -0.01874 -0.00608 26 1PZ 0.01130 0.00227 -0.01016 0.00683 -0.01209 27 12 H 1S 0.00967 0.00075 -0.00545 0.00491 0.03533 28 13 C 1S -0.00004 -0.00431 0.00578 -0.00311 0.20017 29 1PX -0.00662 0.01039 -0.01065 -0.00757 -0.21020 30 1PY -0.00628 0.01222 0.01736 -0.00774 0.36597 31 1PZ 0.00627 -0.00396 0.00014 -0.00845 0.12922 32 14 H 1S -0.00161 0.00379 0.00190 0.00794 0.00030 33 15 H 1S 0.00057 0.00332 -0.00145 0.00953 -0.00902 34 16 H 1S 0.03627 -0.02946 -0.04840 -0.00417 -0.01011 6 7 8 9 10 6 1PX 1.05374 7 1PY -0.00680 0.98993 8 1PZ 0.02101 -0.01997 1.13076 9 3 C 1S -0.00968 -0.00126 -0.00111 1.10973 10 1PX 0.02026 0.02485 -0.00461 0.04117 0.99959 11 1PY -0.00431 0.01302 -0.00014 0.04518 0.03500 12 1PZ -0.01091 0.00428 -0.07086 -0.00067 -0.00119 13 4 C 1S -0.02068 -0.00822 0.00413 0.23080 0.21604 14 1PX 0.02056 0.00835 -0.00450 -0.28227 -0.15592 15 1PY -0.00837 -0.02740 -0.00057 0.39324 0.34598 16 1PZ -0.00451 0.00057 0.00469 0.03091 0.03046 17 5 H 1S -0.25393 -0.10177 0.79627 0.01570 -0.02783 18 6 H 1S -0.66914 0.08184 -0.50373 0.02908 -0.03369 19 7 H 1S 0.00044 0.00324 -0.00864 -0.00015 -0.00175 20 8 H 1S 0.00512 -0.00095 0.00317 -0.00584 0.00458 21 9 H 1S 0.05110 0.06768 -0.00575 0.56867 0.41798 22 10 H 1S -0.01854 -0.02248 0.00531 -0.01953 0.01719 23 11 C 1S -0.00568 0.00299 -0.00952 -0.00004 0.00431 24 1PX 0.01581 -0.01826 0.00456 0.00662 0.01039 25 1PY 0.00741 0.01372 0.01157 -0.00628 -0.01222 26 1PZ 0.00723 0.00462 0.00092 -0.00628 -0.00396 27 12 H 1S 0.03327 -0.05111 -0.01382 0.03628 0.02945 28 13 C 1S 0.24381 -0.34584 -0.11790 -0.02270 0.00740 29 1PX -0.13408 0.33470 0.12115 -0.00672 -0.02199 30 1PY 0.36013 -0.45923 -0.18549 -0.01597 0.01602 31 1PZ 0.12677 -0.19243 0.00719 -0.01129 0.00228 32 14 H 1S -0.00097 0.00635 0.00801 0.00057 -0.00332 33 15 H 1S -0.00387 0.01296 0.00689 -0.00162 -0.00380 34 16 H 1S -0.01047 0.00310 0.00170 0.00967 -0.00075 11 12 13 14 15 11 1PY 1.02897 12 1PZ -0.00288 1.01836 13 4 C 1S -0.37399 -0.01541 1.08177 14 1PX 0.38485 0.02510 0.04522 1.05374 15 1PY -0.46670 -0.02617 -0.00930 0.00678 0.98993 16 1PZ -0.04563 0.14616 -0.01068 0.02102 0.01998 17 5 H 1S 0.00026 -0.10742 0.00073 -0.00044 0.00324 18 6 H 1S 0.00073 0.08186 0.00648 -0.00512 -0.00095 19 7 H 1S 0.00215 -0.04106 0.50234 0.25375 -0.10186 20 8 H 1S 0.00487 0.02944 0.50840 0.66925 0.08161 21 9 H 1S 0.68294 -0.03002 -0.02031 0.01853 -0.02249 22 10 H 1S 0.00672 -0.00171 0.04600 -0.05108 0.06770 23 11 C 1S 0.00578 0.00311 0.20018 -0.24392 -0.34576 24 1PX 0.01065 -0.00757 0.21033 -0.13430 -0.33481 25 1PY 0.01735 0.00775 0.36588 -0.36020 -0.45895 26 1PZ -0.00013 -0.00845 -0.12927 0.12689 0.19246 27 12 H 1S -0.04842 0.00416 -0.01011 0.01047 0.00311 28 13 C 1S 0.01464 0.01527 -0.00373 0.00568 0.00299 29 1PX 0.01604 -0.01366 -0.00562 0.01582 0.01826 30 1PY 0.00094 0.01871 -0.00607 -0.00741 0.01371 31 1PZ 0.01015 0.00683 0.01209 0.00723 -0.00462 32 14 H 1S -0.00145 -0.00953 -0.00902 0.00387 0.01295 33 15 H 1S 0.00191 -0.00794 0.00030 0.00098 0.00636 34 16 H 1S -0.00545 -0.00490 0.03533 -0.03329 -0.05110 16 17 18 19 20 16 1PZ 1.13075 17 5 H 1S 0.00864 0.86094 18 6 H 1S -0.00317 0.02183 0.86746 19 7 H 1S -0.79631 -0.01257 0.01107 0.86094 20 8 H 1S 0.50362 0.01106 -0.00072 0.02182 0.86747 21 9 H 1S -0.00531 -0.00384 -0.00800 0.00899 -0.00880 22 10 H 1S 0.00575 0.00898 -0.00879 -0.00384 -0.00801 23 11 C 1S 0.11795 -0.00162 0.03355 0.00228 -0.00942 24 1PX 0.12125 0.00449 -0.05797 -0.00767 0.00299 25 1PY 0.18550 0.00536 -0.00131 -0.00110 -0.00845 26 1PZ 0.00715 -0.00143 -0.01730 0.00845 0.00448 27 12 H 1S -0.00170 0.00232 -0.01137 -0.01438 0.00500 28 13 C 1S 0.00952 0.00228 -0.00941 -0.00163 0.03356 29 1PX 0.00455 0.00767 -0.00299 -0.00450 0.05798 30 1PY -0.01157 -0.00111 -0.00845 0.00536 -0.00133 31 1PZ 0.00092 -0.00845 -0.00448 0.00142 0.01730 32 14 H 1S -0.00689 0.06110 -0.01283 0.01039 0.00579 33 15 H 1S -0.00801 0.01039 0.00579 0.06111 -0.01282 34 16 H 1S 0.01383 -0.01439 0.00501 0.00233 -0.01137 21 22 23 24 25 21 9 H 1S 0.86797 22 10 H 1S -0.01712 0.86797 23 11 C 1S 0.03287 0.00915 1.08549 24 1PX 0.03022 -0.00195 0.01503 1.00755 25 1PY 0.05193 0.00383 -0.03553 -0.03967 1.03965 26 1PZ -0.01596 -0.00498 0.02750 -0.02912 0.03519 27 12 H 1S -0.01101 0.00894 0.51238 0.41655 -0.68762 28 13 C 1S 0.00915 0.03288 0.20061 -0.40139 0.01663 29 1PX 0.00195 -0.03021 0.40141 -0.60097 0.00807 30 1PY 0.00383 0.05195 0.01654 -0.00791 0.08801 31 1PZ 0.00498 0.01596 0.18187 -0.31595 0.00257 32 14 H 1S -0.00045 0.00235 0.00274 0.00588 0.00615 33 15 H 1S 0.00235 -0.00045 0.50640 -0.07862 0.00715 34 16 H 1S 0.00894 -0.01101 -0.00980 0.00537 -0.00663 26 27 28 29 30 26 1PZ 1.11258 27 12 H 1S -0.25511 0.87796 28 13 C 1S -0.18188 -0.00980 1.08549 29 1PX -0.31597 -0.00538 -0.01503 1.00758 30 1PY -0.00249 -0.00663 -0.03554 0.03968 1.03961 31 1PZ -0.06747 -0.00639 -0.02750 -0.02914 -0.03516 32 14 H 1S 0.00808 -0.00651 0.50642 0.07859 0.00697 33 15 H 1S 0.84298 0.01558 0.00274 -0.00587 0.00615 34 16 H 1S 0.00639 -0.00375 0.51238 -0.41676 -0.68743 31 32 33 34 31 1PZ 1.11258 32 14 H 1S -0.84297 0.86756 33 15 H 1S -0.00808 0.06391 0.86756 34 16 H 1S 0.25527 0.01557 -0.00651 0.87796 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99957 3 1PY 0.00000 0.00000 1.02899 4 1PZ 0.00000 0.00000 0.00000 1.01836 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08177 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 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1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 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 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 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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 1.13075 17 5 H 1S 0.00000 0.86094 18 6 H 1S 0.00000 0.00000 0.86746 19 7 H 1S 0.00000 0.00000 0.00000 0.86094 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86747 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 0.86797 22 10 H 1S 0.00000 0.86797 23 11 C 1S 0.00000 0.00000 1.08549 24 1PX 0.00000 0.00000 0.00000 1.00755 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03965 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 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 1PZ 1.11258 27 12 H 1S 0.00000 0.87796 28 13 C 1S 0.00000 0.00000 1.08549 29 1PX 0.00000 0.00000 0.00000 1.00758 30 1PY 0.00000 0.00000 0.00000 0.00000 1.03961 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 1.11258 32 14 H 1S 0.00000 0.86756 33 15 H 1S 0.00000 0.00000 0.86756 34 16 H 1S 0.00000 0.00000 0.00000 0.87796 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99957 3 1PY 1.02899 4 1PZ 1.01836 5 2 C 1S 1.08177 6 1PX 1.05374 7 1PY 0.98993 8 1PZ 1.13076 9 3 C 1S 1.10973 10 1PX 0.99959 11 1PY 1.02897 12 1PZ 1.01836 13 4 C 1S 1.08177 14 1PX 1.05374 15 1PY 0.98993 16 1PZ 1.13075 17 5 H 1S 0.86094 18 6 H 1S 0.86746 19 7 H 1S 0.86094 20 8 H 1S 0.86747 21 9 H 1S 0.86797 22 10 H 1S 0.86797 23 11 C 1S 1.08549 24 1PX 1.00755 25 1PY 1.03965 26 1PZ 1.11258 27 12 H 1S 0.87796 28 13 C 1S 1.08549 29 1PX 1.00758 30 1PY 1.03961 31 1PZ 1.11258 32 14 H 1S 0.86756 33 15 H 1S 0.86756 34 16 H 1S 0.87796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156643 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256200 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156649 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256194 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860941 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867463 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860936 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867465 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867973 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245266 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877961 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.245264 0.000000 0.000000 0.000000 14 H 0.000000 0.867556 0.000000 0.000000 15 H 0.000000 0.000000 0.867555 0.000000 16 H 0.000000 0.000000 0.000000 0.877961 Mulliken charges: 1 1 C -0.156643 2 C -0.256200 3 C -0.156649 4 C -0.256194 5 H 0.139059 6 H 0.132537 7 H 0.139064 8 H 0.132535 9 H 0.132027 10 H 0.132025 11 C -0.245266 12 H 0.122039 13 C -0.245264 14 H 0.132444 15 H 0.132445 16 H 0.122039 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024617 2 C 0.015397 3 C -0.024622 4 C 0.015405 11 C 0.009218 13 C 0.009219 APT charges: 1 1 C -0.129112 2 C -0.292150 3 C -0.129126 4 C -0.292134 5 H 0.132872 6 H 0.134525 7 H 0.132877 8 H 0.134520 9 H 0.139662 10 H 0.139657 11 C -0.217288 12 H 0.113937 13 C -0.217290 14 H 0.117545 15 H 0.117542 16 H 0.113936 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010546 2 C -0.024753 3 C 0.010535 4 C -0.024737 11 C 0.014191 13 C 0.014191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3718 Z= 0.0002 Tot= 0.3718 N-N= 1.464417862432D+02 E-N=-2.509584416248D+02 KE=-2.116774962870D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074190 -1.102627 2 O -0.949924 -0.977656 3 O -0.943728 -0.961586 4 O -0.789548 -0.800003 5 O -0.765560 -0.783393 6 O -0.643675 -0.666763 7 O -0.613940 -0.609340 8 O -0.552654 -0.577859 9 O -0.528774 -0.535126 10 O -0.508129 -0.473791 11 O -0.486566 -0.479526 12 O -0.478260 -0.493974 13 O -0.472663 -0.473741 14 O -0.418436 -0.440372 15 O -0.411936 -0.427116 16 O -0.401296 -0.410095 17 O -0.345597 -0.370908 18 V 0.055737 -0.251852 19 V 0.151703 -0.185182 20 V 0.153765 -0.180233 21 V 0.169451 -0.180539 22 V 0.173645 -0.189195 23 V 0.182563 -0.194466 24 V 0.209048 -0.223866 25 V 0.213401 -0.229217 26 V 0.218695 -0.234944 27 V 0.224116 -0.217972 28 V 0.228368 -0.225507 29 V 0.233953 -0.211886 30 V 0.237615 -0.187467 31 V 0.239422 -0.235693 32 V 0.241700 -0.235137 33 V 0.244137 -0.229698 34 V 0.246818 -0.202485 Total kinetic energy from orbitals=-2.116774962870D+01 Exact polarizability: 59.567 -0.003 39.689 -2.194 0.001 28.853 Approx polarizability: 42.262 -0.003 26.399 -1.783 0.000 20.191 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6696 -2.2651 -1.7685 0.0127 0.0187 0.2327 Low frequencies --- 119.3292 243.6079 343.3230 Diagonal vibrational polarizability: 3.6268243 1.9679190 6.5530964 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.3292 243.6079 343.3230 Red. masses -- 1.7421 1.7373 1.8423 Frc consts -- 0.0146 0.0607 0.1279 IR Inten -- 0.8570 0.2429 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.09 0.00 0.02 -0.06 0.01 -0.02 0.18 2 6 0.02 -0.01 0.14 -0.01 0.04 -0.05 -0.05 0.01 -0.04 3 6 -0.02 0.00 -0.09 0.00 0.02 0.06 -0.01 -0.02 -0.18 4 6 0.02 0.01 0.14 0.01 0.04 0.05 0.05 0.01 0.04 5 1 0.30 -0.02 0.24 -0.12 0.15 -0.08 -0.35 -0.07 -0.16 6 1 -0.15 -0.05 0.38 0.05 0.01 -0.16 0.13 0.12 -0.29 7 1 0.30 0.02 0.24 0.12 0.15 0.08 0.35 -0.07 0.16 8 1 -0.15 0.05 0.38 -0.05 0.01 0.16 -0.13 0.12 0.29 9 1 -0.03 0.00 -0.26 0.00 0.03 0.13 -0.05 -0.01 -0.43 10 1 -0.03 0.00 -0.26 0.00 0.03 -0.13 0.05 -0.01 0.43 11 6 -0.01 -0.04 -0.06 0.06 -0.05 -0.13 0.01 0.01 -0.02 12 1 -0.01 0.00 -0.19 0.04 0.03 -0.44 -0.01 0.01 -0.05 13 6 -0.01 0.04 -0.06 -0.06 -0.05 0.13 -0.01 0.01 0.02 14 1 -0.02 0.21 -0.06 -0.25 -0.32 0.12 -0.01 -0.03 0.02 15 1 -0.02 -0.21 -0.06 0.25 -0.32 -0.12 0.01 -0.03 -0.02 16 1 -0.01 0.00 -0.19 -0.04 0.03 0.44 0.01 0.01 0.05 4 5 6 A A A Frequencies -- 469.4680 480.0979 672.2009 Red. masses -- 2.7738 4.2417 1.7009 Frc consts -- 0.3602 0.5760 0.4528 IR Inten -- 7.2743 0.2505 43.4857 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.10 0.01 0.01 0.19 0.08 -0.09 0.12 0.00 2 6 0.05 -0.09 0.01 0.27 0.00 -0.04 0.05 0.05 -0.04 3 6 0.11 0.10 0.01 -0.01 0.19 -0.08 -0.09 -0.12 0.00 4 6 0.05 0.09 0.01 -0.27 0.00 0.04 0.05 -0.05 -0.04 5 1 0.20 -0.09 0.08 0.32 -0.07 -0.03 0.34 0.01 0.08 6 1 -0.04 0.04 0.17 0.24 0.02 -0.01 -0.11 -0.07 0.20 7 1 0.20 0.09 0.08 -0.32 -0.07 0.03 0.34 -0.01 0.08 8 1 -0.04 -0.04 0.17 -0.24 0.02 0.01 -0.11 0.07 0.20 9 1 0.03 0.14 0.05 0.12 0.09 -0.24 -0.01 -0.14 0.31 10 1 0.03 -0.14 0.05 -0.12 0.09 0.24 -0.01 0.14 0.31 11 6 -0.14 0.16 -0.06 -0.04 -0.17 0.05 0.03 0.01 -0.03 12 1 -0.05 0.13 0.22 0.13 -0.04 -0.01 0.00 -0.09 0.27 13 6 -0.14 -0.16 -0.06 0.04 -0.17 -0.05 0.03 -0.01 -0.03 14 1 -0.31 -0.38 -0.05 0.07 -0.29 -0.04 -0.10 -0.28 -0.01 15 1 -0.31 0.38 -0.05 -0.07 -0.29 0.04 -0.10 0.28 -0.01 16 1 -0.05 -0.13 0.22 -0.13 -0.04 0.01 0.00 0.09 0.27 7 8 9 A A A Frequencies -- 763.9650 806.1749 918.5216 Red. masses -- 1.3112 1.3467 2.3140 Frc consts -- 0.4509 0.5157 1.1502 IR Inten -- 31.2999 6.5410 18.5051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.07 0.00 -0.03 0.02 0.05 -0.12 0.01 2 6 0.03 0.02 0.03 -0.04 0.01 -0.09 -0.12 0.02 -0.01 3 6 -0.03 -0.05 0.07 0.00 -0.03 -0.02 0.05 0.12 0.01 4 6 0.03 -0.02 0.03 0.04 0.01 0.09 -0.12 -0.02 -0.01 5 1 -0.13 -0.11 -0.05 0.33 -0.10 0.06 0.01 -0.07 0.03 6 1 0.13 0.08 -0.11 -0.25 0.03 0.27 -0.23 0.03 0.17 7 1 -0.13 0.11 -0.05 -0.33 -0.10 -0.06 0.01 0.07 0.03 8 1 0.13 -0.08 -0.11 0.25 0.02 -0.27 -0.23 -0.03 0.17 9 1 -0.05 -0.07 -0.57 -0.05 -0.01 -0.24 0.02 0.12 -0.04 10 1 -0.05 0.07 -0.57 0.05 -0.01 0.24 0.02 -0.12 -0.04 11 6 0.01 0.01 -0.05 0.01 0.04 0.05 0.09 -0.13 -0.04 12 1 0.03 -0.04 0.17 -0.01 0.11 -0.25 0.10 -0.24 0.44 13 6 0.01 -0.01 -0.05 -0.01 0.04 -0.05 0.09 0.13 -0.04 14 1 -0.15 -0.16 -0.04 -0.05 -0.29 -0.03 -0.17 -0.21 -0.02 15 1 -0.15 0.16 -0.04 0.05 -0.29 0.03 -0.17 0.21 -0.02 16 1 0.03 0.04 0.17 0.01 0.11 0.25 0.10 0.24 0.44 10 11 12 A A A Frequencies -- 929.1828 942.4534 960.7162 Red. masses -- 1.6649 1.5033 1.9416 Frc consts -- 0.8469 0.7867 1.0558 IR Inten -- 5.9382 4.4324 0.6174 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.06 0.02 -0.01 0.08 0.00 0.05 0.11 2 6 0.08 -0.03 0.03 -0.03 0.00 -0.11 -0.09 0.04 -0.01 3 6 -0.01 -0.05 -0.06 0.02 0.01 0.08 0.00 0.05 -0.11 4 6 -0.08 -0.03 -0.03 -0.03 0.00 -0.11 0.09 0.04 0.01 5 1 -0.05 -0.20 -0.04 0.32 -0.10 0.03 0.02 -0.12 0.01 6 1 0.15 0.03 -0.09 -0.22 0.03 0.22 -0.15 0.23 0.14 7 1 0.05 -0.20 0.04 0.32 0.10 0.03 -0.02 -0.12 -0.01 8 1 -0.15 0.03 0.09 -0.22 -0.03 0.22 0.15 0.23 -0.14 9 1 0.05 -0.06 0.48 0.00 0.00 -0.34 -0.01 0.09 0.54 10 1 -0.05 -0.06 -0.48 0.00 0.00 -0.34 0.01 0.09 -0.54 11 6 -0.07 0.10 0.03 -0.02 0.01 0.05 0.07 -0.10 0.05 12 1 -0.11 0.14 -0.29 -0.13 -0.01 -0.14 0.15 -0.05 0.12 13 6 0.07 0.10 -0.03 -0.02 -0.01 0.05 -0.07 -0.10 -0.05 14 1 -0.05 -0.20 -0.02 0.34 -0.02 0.06 0.02 -0.07 -0.02 15 1 0.05 -0.20 0.02 0.34 0.02 0.06 -0.02 -0.07 0.02 16 1 0.11 0.14 0.29 -0.13 0.01 -0.14 -0.15 -0.05 -0.12 13 14 15 A A A Frequencies -- 995.0366 1027.9313 1071.7008 Red. masses -- 1.9164 2.1213 2.0042 Frc consts -- 1.1179 1.3206 1.3563 IR Inten -- 15.7961 9.1583 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 2 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 3 6 0.05 -0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 4 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 5 1 -0.04 0.03 0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 6 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 7 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 8 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 9 1 0.32 -0.23 -0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 10 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 11 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 12 1 0.41 0.30 -0.05 -0.36 -0.17 -0.09 -0.01 -0.04 0.13 13 6 0.05 -0.10 -0.02 0.06 0.01 0.03 0.02 0.02 0.12 14 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 15 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 16 1 0.41 -0.30 -0.05 0.35 -0.17 0.09 0.01 -0.04 -0.13 16 17 18 A A A Frequencies -- 1108.9196 1122.2572 1156.1643 Red. masses -- 1.1195 1.2310 1.1446 Frc consts -- 0.8111 0.9135 0.9015 IR Inten -- 4.2304 1.7858 0.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 -0.01 0.00 0.01 0.03 0.03 0.01 2 6 -0.02 -0.01 0.04 -0.04 0.03 0.05 -0.03 -0.05 0.03 3 6 0.00 -0.02 -0.05 0.01 0.00 -0.01 0.03 -0.03 0.01 4 6 -0.02 0.01 0.04 0.04 0.03 -0.05 -0.03 0.05 0.03 5 1 -0.08 -0.46 -0.05 -0.09 0.17 0.04 -0.10 0.05 0.01 6 1 0.03 0.35 0.02 -0.02 -0.37 -0.04 -0.01 -0.48 -0.07 7 1 -0.08 0.46 -0.05 0.09 0.17 -0.04 -0.10 -0.05 0.01 8 1 0.03 -0.35 0.02 0.02 -0.37 0.04 -0.01 0.48 -0.07 9 1 0.09 -0.06 0.11 -0.14 0.10 0.01 0.23 -0.14 -0.02 10 1 0.09 0.06 0.11 0.14 0.10 -0.01 0.23 0.14 -0.02 11 6 0.01 0.01 0.00 -0.07 -0.02 0.02 0.00 -0.01 -0.03 12 1 -0.13 -0.07 -0.01 0.32 0.22 -0.03 -0.28 -0.16 -0.02 13 6 0.01 -0.01 0.00 0.07 -0.02 -0.02 0.00 0.01 -0.03 14 1 0.26 -0.18 0.02 0.27 -0.24 0.01 0.17 -0.19 -0.01 15 1 0.26 0.18 0.02 -0.27 -0.24 -0.01 0.17 0.19 -0.01 16 1 -0.13 0.07 -0.01 -0.32 0.22 0.03 -0.28 0.16 -0.02 19 20 21 A A A Frequencies -- 1168.7647 1184.5023 1193.3054 Red. masses -- 1.2397 1.4377 1.3886 Frc consts -- 0.9977 1.1885 1.1650 IR Inten -- 0.1100 1.4571 0.1892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.00 0.02 0.02 0.04 -0.01 2 6 0.01 -0.05 -0.02 0.01 -0.03 0.01 0.02 -0.07 -0.05 3 6 0.01 0.02 0.01 0.00 0.00 -0.02 0.02 -0.04 -0.01 4 6 -0.01 -0.05 0.02 -0.01 -0.03 -0.01 0.02 0.07 -0.05 5 1 -0.02 -0.26 -0.04 -0.07 0.49 0.04 0.04 -0.46 -0.08 6 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 -0.03 -0.17 0.01 7 1 0.02 -0.26 0.04 0.07 0.49 -0.04 0.04 0.46 -0.08 8 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 -0.03 0.17 0.01 9 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 0.17 -0.11 -0.01 10 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 0.17 0.11 -0.01 11 6 0.05 0.04 -0.05 0.08 0.01 0.11 -0.03 -0.06 0.06 12 1 0.42 0.23 0.07 0.03 0.04 -0.04 0.07 0.02 0.04 13 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 -0.03 0.06 0.06 14 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 -0.36 0.25 0.02 15 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 -0.36 -0.25 0.02 16 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 0.07 -0.02 0.04 22 23 24 A A A Frequencies -- 1226.0140 1268.1823 1269.7439 Red. masses -- 1.0650 1.0977 1.1222 Frc consts -- 0.9432 1.0401 1.0659 IR Inten -- 0.9944 58.6814 0.0091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 -0.06 -0.01 0.02 -0.07 0.00 0.02 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.01 -0.06 0.01 0.02 0.07 0.00 -0.02 5 1 -0.03 -0.23 -0.06 0.46 -0.03 0.18 0.45 -0.04 0.18 6 1 -0.01 -0.31 -0.03 0.26 0.04 -0.42 0.25 0.04 -0.41 7 1 0.03 -0.23 0.06 0.46 0.03 0.18 -0.45 -0.04 -0.18 8 1 0.01 -0.31 0.03 0.26 -0.04 -0.41 -0.25 0.04 0.41 9 1 -0.23 0.15 0.01 0.03 -0.01 0.00 0.06 -0.03 0.00 10 1 0.23 0.15 -0.01 0.03 0.01 0.00 -0.06 -0.03 0.00 11 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.18 0.10 0.02 -0.01 -0.03 0.08 0.07 0.03 0.07 13 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 14 1 -0.43 0.20 -0.06 0.01 0.06 0.00 -0.11 -0.03 0.00 15 1 0.43 0.20 0.06 0.01 -0.06 0.00 0.11 -0.03 0.00 16 1 -0.18 0.10 -0.02 -0.01 0.03 0.08 -0.07 0.03 -0.07 25 26 27 A A A Frequencies -- 1283.5204 1289.0099 1293.2530 Red. masses -- 2.0722 1.1010 1.2397 Frc consts -- 2.0114 1.0778 1.2216 IR Inten -- 0.0436 19.3795 8.7558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.03 -0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 3 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 4 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 5 1 0.07 0.04 0.04 -0.07 0.02 -0.02 -0.06 -0.10 -0.04 6 1 0.10 -0.09 -0.12 -0.04 0.02 0.07 -0.03 -0.10 0.04 7 1 -0.07 0.04 -0.04 0.07 0.02 0.02 -0.06 0.10 -0.04 8 1 -0.10 -0.09 0.12 0.04 0.02 -0.07 -0.03 0.10 0.04 9 1 -0.38 0.26 0.03 0.02 -0.02 0.00 0.01 0.00 0.00 10 1 0.38 0.26 -0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 11 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 0.08 -0.03 12 1 -0.09 -0.10 0.11 0.04 -0.10 0.48 -0.11 -0.15 0.41 13 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 -0.08 -0.03 14 1 0.33 -0.25 0.05 -0.27 -0.41 0.01 0.17 0.48 -0.02 15 1 -0.33 -0.24 -0.05 0.27 -0.41 -0.01 0.17 -0.48 -0.02 16 1 0.09 -0.10 -0.11 -0.04 -0.10 -0.48 -0.11 0.15 0.41 28 29 30 A A A Frequencies -- 1308.1664 1323.8299 1344.8452 Red. masses -- 1.8236 1.2997 1.7431 Frc consts -- 1.8387 1.3420 1.8574 IR Inten -- 11.6505 4.0081 25.1727 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 2 6 -0.02 0.14 0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 3 6 -0.01 0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 4 6 -0.02 -0.14 0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 5 1 0.05 -0.26 -0.02 0.00 0.24 0.03 0.02 -0.31 -0.03 6 1 -0.01 -0.21 -0.05 0.00 0.32 0.06 0.03 -0.39 -0.09 7 1 0.05 0.26 -0.02 0.00 -0.24 0.03 -0.02 -0.31 0.03 8 1 -0.01 0.21 -0.05 -0.01 -0.32 0.06 -0.03 -0.39 0.09 9 1 -0.05 0.06 0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 10 1 -0.05 -0.06 0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 11 6 0.08 0.08 0.03 0.05 0.03 0.01 0.08 -0.01 0.01 12 1 -0.28 -0.04 -0.35 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 13 6 0.08 -0.08 0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 14 1 -0.37 -0.07 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 15 1 -0.37 0.07 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 16 1 -0.28 0.04 -0.35 -0.27 0.15 -0.04 0.24 -0.19 -0.06 31 32 33 A A A Frequencies -- 1354.3546 1801.1107 2663.6999 Red. masses -- 2.0047 9.2584 1.0776 Frc consts -- 2.1666 17.6956 4.5049 IR Inten -- 1.0865 0.6452 1.3024 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 2 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 0.04 3 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 4 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 -0.04 5 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 0.15 0.05 -0.38 6 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 -0.29 0.03 -0.18 7 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 -0.16 0.05 0.38 8 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 0.29 0.03 0.18 9 1 -0.45 0.24 0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 10 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 11 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 12 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 0.14 -0.23 -0.06 13 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 14 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.36 15 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 0.02 0.02 -0.37 16 1 -0.31 0.18 0.00 -0.03 0.02 0.01 -0.14 -0.23 0.06 34 35 36 A A A Frequencies -- 2665.6139 2678.0460 2686.5819 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5225 4.5902 4.6341 IR Inten -- 26.5433 10.3828 77.6953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.05 -0.01 0.01 -0.04 0.01 -0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.05 0.01 0.01 0.04 0.01 0.01 0.02 5 1 -0.18 -0.06 0.44 -0.12 -0.03 0.29 0.08 0.02 -0.17 6 1 0.35 -0.03 0.22 0.28 -0.03 0.17 -0.21 0.02 -0.13 7 1 -0.18 0.06 0.44 0.12 -0.04 -0.29 0.08 -0.02 -0.17 8 1 0.35 0.03 0.21 -0.28 -0.03 -0.18 -0.20 -0.02 -0.13 9 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 10 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 11 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.02 0.03 0.04 12 1 0.10 -0.17 -0.04 0.18 -0.30 -0.08 0.25 -0.42 -0.11 13 6 -0.01 -0.01 0.02 0.01 0.02 -0.04 -0.02 -0.03 0.04 14 1 0.01 -0.01 -0.23 -0.02 0.03 0.39 0.02 -0.03 -0.39 15 1 0.01 0.01 -0.23 0.02 0.03 -0.39 0.02 0.03 -0.39 16 1 0.10 0.17 -0.04 -0.18 -0.30 0.08 0.25 0.42 -0.11 37 38 39 A A A Frequencies -- 2738.6432 2740.0825 2743.7324 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6335 IR Inten -- 57.6510 2.5096 25.3099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 5 1 -0.15 -0.06 0.44 -0.15 -0.06 0.45 0.01 0.00 -0.04 6 1 -0.41 0.05 -0.30 -0.41 0.05 -0.30 0.00 0.00 0.00 7 1 -0.15 0.06 0.44 0.15 -0.06 -0.44 -0.01 0.00 0.04 8 1 -0.41 -0.05 -0.30 0.41 0.05 0.30 0.00 0.00 0.00 9 1 0.04 0.06 0.00 -0.06 -0.09 0.00 -0.01 -0.02 0.00 10 1 0.04 -0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 11 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.02 12 1 -0.05 0.09 0.03 0.02 -0.04 -0.01 0.27 -0.44 -0.15 13 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.02 14 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.45 15 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 0.46 16 1 -0.05 -0.09 0.03 -0.02 -0.04 0.01 -0.26 -0.44 0.15 40 41 42 A A A Frequencies -- 2745.8240 2747.7545 2759.5886 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7374 4.6931 4.8327 IR Inten -- 83.5489 25.4701 48.9210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 3 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.01 -0.10 -0.02 -0.01 0.06 6 1 0.04 0.00 0.03 0.05 0.00 0.04 -0.08 0.01 -0.05 7 1 0.00 0.00 0.00 0.04 -0.01 -0.10 0.02 -0.01 -0.06 8 1 0.04 0.00 0.03 0.05 0.00 0.04 0.08 0.01 0.05 9 1 0.36 0.57 -0.03 0.11 0.17 -0.01 0.37 0.59 -0.03 10 1 0.36 -0.57 -0.03 0.11 -0.17 -0.01 -0.37 0.59 0.03 11 6 -0.01 0.01 -0.01 0.02 -0.02 0.03 0.00 0.00 0.00 12 1 0.07 -0.11 -0.04 -0.21 0.35 0.12 0.01 -0.02 -0.01 13 6 -0.01 -0.01 -0.01 0.02 0.03 0.03 0.00 0.00 0.00 14 1 -0.01 0.00 0.16 0.04 -0.01 -0.51 0.00 0.00 -0.02 15 1 -0.01 0.00 0.16 0.04 0.01 -0.51 0.00 0.00 0.02 16 1 0.07 0.11 -0.04 -0.21 -0.35 0.12 -0.01 -0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 383.07756 397.39909 709.19779 X 1.00000 -0.00007 -0.00247 Y 0.00007 1.00000 0.00000 Z 0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21795 0.12213 Rotational constants (GHZ): 4.71116 4.54138 2.54476 Zero-point vibrational energy 356542.3 (Joules/Mol) 85.21566 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.69 350.50 493.96 675.46 690.75 (Kelvin) 967.15 1099.17 1159.90 1321.55 1336.89 1355.98 1382.25 1431.63 1478.96 1541.94 1595.49 1614.68 1663.46 1681.59 1704.23 1716.90 1763.96 1824.63 1826.88 1846.70 1854.60 1860.70 1882.16 1904.69 1934.93 1948.61 2591.39 3832.47 3835.22 3853.11 3865.39 3940.29 3942.36 3947.61 3950.62 3953.40 3970.43 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.944 9.630 Vibration 1 0.609 1.933 3.111 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725102D-49 -49.139601 -113.148113 Total V=0 0.210783D+14 13.323836 30.679266 Vib (Bot) 0.210918D-61 -61.675885 -142.013974 Vib (Bot) 1 0.171282D+01 0.233711 0.538140 Vib (Bot) 2 0.803572D+00 -0.094975 -0.218689 Vib (Bot) 3 0.539707D+00 -0.267842 -0.616729 Vib (Bot) 4 0.359449D+00 -0.444363 -1.023183 Vib (Bot) 5 0.348330D+00 -0.458009 -1.054605 Vib (V=0) 0.613128D+01 0.787551 1.813404 Vib (V=0) 1 0.228431D+01 0.358754 0.826062 Vib (V=0) 2 0.144643D+01 0.160297 0.369098 Vib (V=0) 3 0.123572D+01 0.091920 0.211654 Vib (V=0) 4 0.111580D+01 0.047584 0.109567 Vib (V=0) 5 0.110937D+01 0.045077 0.103794 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117622D+06 5.070487 11.675228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005681 -0.000002376 0.000003134 2 6 0.000002337 -0.000008777 0.000003487 3 6 -0.000002360 -0.000003082 0.000009094 4 6 -0.000005514 -0.000002587 -0.000002844 5 1 -0.000001067 0.000001904 -0.000003839 6 1 -0.000003097 0.000002260 -0.000000876 7 1 0.000003710 -0.000004549 0.000003092 8 1 0.000001631 0.000001847 -0.000002379 9 1 0.000002627 0.000001593 -0.000003134 10 1 -0.000005894 0.000004077 -0.000003462 11 6 0.000010280 0.000004287 -0.000005435 12 1 -0.000003130 0.000002148 0.000001007 13 6 -0.000009659 0.000013915 0.000019246 14 1 0.000001672 -0.000005016 -0.000011210 15 1 0.000001781 -0.000001477 0.000000492 16 1 0.000001003 -0.000004166 -0.000006372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019246 RMS 0.000005596 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011088 RMS 0.000002438 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03286 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06831 0.07625 0.07642 0.07832 0.09214 Eigenvalues --- 0.09507 0.10803 0.10837 0.14155 0.15160 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25396 Eigenvalues --- 0.25457 0.25486 0.25958 0.27120 0.27345 Eigenvalues --- 0.27977 0.32127 0.36328 0.36528 0.38199 Eigenvalues --- 0.43746 0.71698 Angle between quadratic step and forces= 69.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009646 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83616 0.00000 0.00000 0.00001 0.00001 2.83618 R2 2.52649 0.00000 0.00000 0.00000 0.00000 2.52649 R3 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R4 2.09853 0.00000 0.00000 -0.00002 -0.00002 2.09851 R5 2.09357 0.00000 0.00000 0.00002 0.00002 2.09358 R6 2.90485 0.00000 0.00000 -0.00004 -0.00004 2.90481 R7 2.83618 0.00000 0.00000 0.00000 0.00000 2.83618 R8 2.05697 0.00000 0.00000 0.00001 0.00001 2.05698 R9 2.09852 0.00000 0.00000 -0.00001 -0.00001 2.09851 R10 2.09357 0.00000 0.00000 0.00001 0.00001 2.09358 R11 2.90483 -0.00001 0.00000 -0.00002 -0.00002 2.90481 R12 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R13 2.89999 0.00001 0.00000 0.00002 0.00002 2.90000 R14 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R15 2.09197 0.00001 0.00000 0.00005 0.00005 2.09202 R16 2.08765 0.00000 0.00000 0.00000 0.00000 2.08765 A1 2.15385 0.00000 0.00000 0.00000 0.00000 2.15385 A2 2.00584 0.00000 0.00000 -0.00002 -0.00002 2.00583 A3 2.12338 0.00000 0.00000 0.00002 0.00002 2.12340 A4 1.89551 0.00000 0.00000 0.00002 0.00002 1.89553 A5 1.92055 0.00000 0.00000 -0.00002 -0.00002 1.92053 A6 1.96377 0.00000 0.00000 -0.00003 -0.00003 1.96373 A7 1.84903 0.00000 0.00000 -0.00002 -0.00002 1.84901 A8 1.91680 0.00000 0.00000 0.00004 0.00004 1.91684 A9 1.91458 0.00000 0.00000 0.00002 0.00002 1.91460 A10 2.15383 0.00000 0.00000 0.00002 0.00002 2.15385 A11 2.12339 0.00000 0.00000 0.00001 0.00001 2.12340 A12 2.00585 0.00000 0.00000 -0.00003 -0.00003 2.00583 A13 1.89547 0.00000 0.00000 0.00006 0.00006 1.89553 A14 1.92055 0.00000 0.00000 -0.00002 -0.00002 1.92053 A15 1.96371 0.00000 0.00000 0.00002 0.00002 1.96373 A16 1.84907 0.00000 0.00000 -0.00006 -0.00006 1.84901 A17 1.91686 0.00000 0.00000 -0.00002 -0.00002 1.91684 A18 1.91458 0.00000 0.00000 0.00002 0.00002 1.91460 A19 1.92146 0.00000 0.00000 0.00001 0.00001 1.92148 A20 1.93519 0.00000 0.00000 0.00002 0.00002 1.93521 A21 1.91182 0.00000 0.00000 0.00001 0.00001 1.91183 A22 1.92468 0.00000 0.00000 -0.00003 -0.00003 1.92465 A23 1.85601 0.00000 0.00000 -0.00002 -0.00002 1.85599 A24 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A25 1.93518 0.00000 0.00000 0.00003 0.00003 1.93521 A26 1.91181 0.00000 0.00000 0.00003 0.00003 1.91183 A27 1.92141 0.00000 0.00000 0.00007 0.00007 1.92148 A28 1.91306 0.00000 0.00000 -0.00004 -0.00004 1.91302 A29 1.92464 0.00000 0.00000 0.00001 0.00001 1.92465 A30 1.85609 0.00000 0.00000 -0.00010 -0.00010 1.85599 D1 1.84795 0.00000 0.00000 -0.00007 -0.00007 1.84788 D2 -2.41855 0.00000 0.00000 -0.00010 -0.00010 -2.41865 D3 -0.27782 0.00000 0.00000 -0.00011 -0.00011 -0.27793 D4 -1.27752 0.00000 0.00000 -0.00017 -0.00017 -1.27768 D5 0.73918 0.00000 0.00000 -0.00020 -0.00020 0.73898 D6 2.87991 0.00000 0.00000 -0.00021 -0.00021 2.87970 D7 0.02569 0.00000 0.00000 0.00002 0.00002 0.02570 D8 -3.13289 0.00000 0.00000 -0.00008 -0.00008 -3.13297 D9 -3.13309 0.00000 0.00000 0.00012 0.00012 -3.13297 D10 -0.00848 0.00000 0.00000 0.00002 0.00002 -0.00846 D11 0.77160 0.00000 0.00000 0.00007 0.00007 0.77168 D12 -1.34196 0.00000 0.00000 0.00009 0.00009 -1.34187 D13 2.90616 0.00000 0.00000 0.00015 0.00015 2.90631 D14 -1.34203 0.00000 0.00000 0.00005 0.00005 -1.34198 D15 2.82760 0.00000 0.00000 0.00006 0.00006 2.82766 D16 0.79253 0.00000 0.00000 0.00012 0.00012 0.79266 D17 2.91569 0.00000 0.00000 0.00004 0.00004 2.91573 D18 0.80213 0.00000 0.00000 0.00005 0.00005 0.80218 D19 -1.23294 0.00000 0.00000 0.00012 0.00012 -1.23282 D20 1.84773 0.00000 0.00000 0.00014 0.00014 1.84788 D21 -2.41873 0.00000 0.00000 0.00009 0.00009 -2.41865 D22 -0.27804 0.00000 0.00000 0.00012 0.00012 -0.27793 D23 -1.27792 0.00000 0.00000 0.00024 0.00024 -1.27768 D24 0.73880 0.00000 0.00000 0.00018 0.00018 0.73898 D25 2.87949 0.00000 0.00000 0.00021 0.00021 2.87970 D26 2.90649 0.00000 0.00000 -0.00018 -0.00018 2.90631 D27 0.77184 0.00000 0.00000 -0.00016 -0.00016 0.77168 D28 -1.34168 0.00000 0.00000 -0.00019 -0.00019 -1.34187 D29 0.79290 0.00000 0.00000 -0.00025 -0.00025 0.79266 D30 -1.34175 0.00000 0.00000 -0.00023 -0.00023 -1.34198 D31 2.82791 0.00000 0.00000 -0.00026 -0.00026 2.82766 D32 -1.23265 0.00000 0.00000 -0.00017 -0.00017 -1.23282 D33 2.91589 0.00000 0.00000 -0.00016 -0.00016 2.91573 D34 0.80237 0.00000 0.00000 -0.00019 -0.00019 0.80218 D35 -1.03531 0.00000 0.00000 0.00005 0.00005 -1.03526 D36 1.07751 0.00000 0.00000 0.00007 0.00007 1.07759 D37 3.11520 0.00000 0.00000 -0.00007 -0.00007 3.11513 D38 3.11510 0.00000 0.00000 0.00004 0.00004 3.11513 D39 -1.05527 0.00000 0.00000 0.00007 0.00007 -1.05520 D40 0.98242 0.00000 0.00000 -0.00008 -0.00008 0.98235 D41 1.07751 0.00000 0.00000 0.00007 0.00007 1.07759 D42 -3.09285 0.00000 0.00000 0.00010 0.00010 -3.09275 D43 -1.05516 0.00000 0.00000 -0.00004 -0.00004 -1.05520 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000339 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-3.703862D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,3) 1.337 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,5) 1.1105 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1079 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5372 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5008 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0885 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1105 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1079 -DE/DX = 0.0 ! ! R11 R(4,11) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1047 -DE/DX = 0.0 ! ! R13 R(11,13) 1.5346 -DE/DX = 0.0 ! ! R14 R(11,15) 1.107 -DE/DX = 0.0 ! ! R15 R(13,14) 1.107 -DE/DX = 0.0 ! ! R16 R(13,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.4065 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.9264 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.6605 -DE/DX = 0.0 ! ! A4 A(1,2,5) 108.6049 -DE/DX = 0.0 ! ! A5 A(1,2,6) 110.0395 -DE/DX = 0.0 ! ! A6 A(1,2,13) 112.5156 -DE/DX = 0.0 ! ! A7 A(5,2,6) 105.9417 -DE/DX = 0.0 ! ! A8 A(5,2,13) 109.8246 -DE/DX = 0.0 ! ! A9 A(6,2,13) 109.6972 -DE/DX = 0.0 ! ! A10 A(1,3,4) 123.4052 -DE/DX = 0.0 ! ! A11 A(1,3,9) 121.6614 -DE/DX = 0.0 ! ! A12 A(4,3,9) 114.9269 -DE/DX = 0.0 ! ! A13 A(3,4,7) 108.6027 -DE/DX = 0.0 ! ! A14 A(3,4,8) 110.0396 -DE/DX = 0.0 ! ! A15 A(3,4,11) 112.5126 -DE/DX = 0.0 ! ! A16 A(7,4,8) 105.9439 -DE/DX = 0.0 ! ! A17 A(7,4,11) 109.828 -DE/DX = 0.0 ! ! A18 A(8,4,11) 109.6971 -DE/DX = 0.0 ! ! A19 A(4,11,12) 110.0917 -DE/DX = 0.0 ! ! A20 A(4,11,13) 110.8784 -DE/DX = 0.0 ! ! A21 A(4,11,15) 109.5394 -DE/DX = 0.0 ! ! A22 A(12,11,13) 110.2758 -DE/DX = 0.0 ! ! A23 A(12,11,15) 106.3418 -DE/DX = 0.0 ! ! A24 A(13,11,15) 109.6074 -DE/DX = 0.0 ! ! A25 A(2,13,11) 110.8775 -DE/DX = 0.0 ! ! A26 A(2,13,14) 109.5384 -DE/DX = 0.0 ! ! A27 A(2,13,16) 110.0885 -DE/DX = 0.0 ! ! A28 A(11,13,14) 109.6103 -DE/DX = 0.0 ! ! A29 A(11,13,16) 110.2738 -DE/DX = 0.0 ! ! A30 A(14,13,16) 106.3463 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 105.8795 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -138.5725 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) -15.9178 -DE/DX = 0.0 ! ! D4 D(10,1,2,5) -73.1964 -DE/DX = 0.0 ! ! D5 D(10,1,2,6) 42.3517 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) 165.0064 -DE/DX = 0.0 ! ! D7 D(2,1,3,4) 1.4717 -DE/DX = 0.0 ! ! D8 D(2,1,3,9) -179.5014 -DE/DX = 0.0 ! ! D9 D(10,1,3,4) -179.5129 -DE/DX = 0.0 ! ! D10 D(10,1,3,9) -0.4861 -DE/DX = 0.0 ! ! D11 D(1,2,13,11) 44.2097 -DE/DX = 0.0 ! ! D12 D(1,2,13,14) -76.8885 -DE/DX = 0.0 ! ! D13 D(1,2,13,16) 166.5109 -DE/DX = 0.0 ! ! D14 D(5,2,13,11) -76.8924 -DE/DX = 0.0 ! ! D15 D(5,2,13,14) 162.0094 -DE/DX = 0.0 ! ! D16 D(5,2,13,16) 45.4088 -DE/DX = 0.0 ! ! D17 D(6,2,13,11) 167.0568 -DE/DX = 0.0 ! ! D18 D(6,2,13,14) 45.9586 -DE/DX = 0.0 ! ! D19 D(6,2,13,16) -70.642 -DE/DX = 0.0 ! ! D20 D(1,3,4,7) 105.8673 -DE/DX = 0.0 ! ! D21 D(1,3,4,8) -138.5832 -DE/DX = 0.0 ! ! D22 D(1,3,4,11) -15.9307 -DE/DX = 0.0 ! ! D23 D(9,3,4,7) -73.2193 -DE/DX = 0.0 ! ! D24 D(9,3,4,8) 42.3302 -DE/DX = 0.0 ! ! D25 D(9,3,4,11) 164.9827 -DE/DX = 0.0 ! ! D26 D(3,4,11,12) 166.5296 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) 44.223 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -76.8728 -DE/DX = 0.0 ! ! D29 D(7,4,11,12) 45.43 -DE/DX = 0.0 ! ! D30 D(7,4,11,13) -76.8766 -DE/DX = 0.0 ! ! D31 D(7,4,11,15) 162.0276 -DE/DX = 0.0 ! ! D32 D(8,4,11,12) -70.6254 -DE/DX = 0.0 ! ! D33 D(8,4,11,13) 167.0681 -DE/DX = 0.0 ! ! D34 D(8,4,11,15) 45.9722 -DE/DX = 0.0 ! ! D35 D(4,11,13,2) -59.3189 -DE/DX = 0.0 ! ! D36 D(4,11,13,14) 61.7369 -DE/DX = 0.0 ! ! D37 D(4,11,13,16) 178.4879 -DE/DX = 0.0 ! ! D38 D(12,11,13,2) 178.4818 -DE/DX = 0.0 ! ! D39 D(12,11,13,14) -60.4624 -DE/DX = 0.0 ! ! D40 D(12,11,13,16) 56.2886 -DE/DX = 0.0 ! ! D41 D(15,11,13,2) 61.7369 -DE/DX = 0.0 ! ! D42 D(15,11,13,14) -177.2074 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 13:49:37 2017.