Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9208. 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 28-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\ex ercise 3 alternate\28_ts_min_gfprint.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 -0.10563 -0.35211 0. C -1.32194 0.36745 0.16973 C -1.32191 1.79632 0.10551 C -0.10562 2.51584 0.27555 C 1.06214 1.79446 0.22956 C 1.06214 0.36922 0.04638 H -0.1206 -1.43081 -0.11939 H -0.12056 3.5946 0.39444 H 2.0255 2.29409 0.31698 H 2.02551 -0.13048 -0.04056 C -2.66267 0.01944 0.42903 H -3.12701 -0.83854 -0.02903 H -3.20691 0.40771 1.27685 C -2.66287 2.14417 -0.15306 H -3.12705 3.00197 0.30546 H -3.20744 1.75583 -1.00063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 estimate D2E/DX2 ! ! R2 R(1,6) 1.3734 estimate D2E/DX2 ! ! R3 R(1,7) 1.0854 estimate D2E/DX2 ! ! R4 R(2,3) 1.4303 estimate D2E/DX2 ! ! R5 R(2,11) 1.4092 estimate D2E/DX2 ! ! R6 R(3,4) 1.4234 estimate D2E/DX2 ! ! R7 R(3,14) 1.4093 estimate D2E/DX2 ! ! R8 R(4,5) 1.3734 estimate D2E/DX2 ! ! R9 R(4,8) 1.0854 estimate D2E/DX2 ! ! R10 R(5,6) 1.437 estimate D2E/DX2 ! ! R11 R(5,9) 1.0887 estimate D2E/DX2 ! ! R12 R(6,10) 1.0887 estimate D2E/DX2 ! ! R13 R(11,12) 1.0778 estimate D2E/DX2 ! ! R14 R(11,13) 1.0797 estimate D2E/DX2 ! ! R15 R(14,15) 1.0777 estimate D2E/DX2 ! ! R16 R(14,16) 1.0797 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.1971 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.2482 estimate D2E/DX2 ! ! A3 A(6,1,7) 122.5089 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.977 estimate D2E/DX2 ! ! A5 A(1,2,11) 135.2428 estimate D2E/DX2 ! ! A6 A(3,2,11) 104.7725 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9768 estimate D2E/DX2 ! ! A8 A(2,3,14) 104.7618 estimate D2E/DX2 ! ! A9 A(4,3,14) 135.2544 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1972 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.2477 estimate D2E/DX2 ! ! A12 A(5,4,8) 122.5083 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.6846 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.5725 estimate D2E/DX2 ! ! A15 A(6,5,9) 117.7367 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.6848 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.5723 estimate D2E/DX2 ! ! A18 A(5,6,10) 117.7365 estimate D2E/DX2 ! ! A19 A(2,11,12) 121.8899 estimate D2E/DX2 ! ! A20 A(2,11,13) 122.3611 estimate D2E/DX2 ! ! A21 A(12,11,13) 113.7558 estimate D2E/DX2 ! ! A22 A(3,14,15) 121.8857 estimate D2E/DX2 ! ! A23 A(3,14,16) 122.3561 estimate D2E/DX2 ! ! A24 A(15,14,16) 113.7668 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 12.7144 estimate D2E/DX2 ! ! D2 D(6,1,2,11) -166.0947 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -169.6849 estimate D2E/DX2 ! ! D4 D(7,1,2,11) 11.506 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.3006 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 177.7605 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.8427 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.2183 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -18.8607 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 160.3184 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 160.2721 estimate D2E/DX2 ! ! D12 D(11,2,3,14) -20.5487 estimate D2E/DX2 ! ! D13 D(1,2,11,12) -39.6817 estimate D2E/DX2 ! ! D14 D(1,2,11,13) 123.2492 estimate D2E/DX2 ! ! D15 D(3,2,11,12) 141.3851 estimate D2E/DX2 ! ! D16 D(3,2,11,13) -55.6839 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 12.7097 estimate D2E/DX2 ! ! D18 D(2,3,4,8) -169.7156 estimate D2E/DX2 ! ! D19 D(14,3,4,5) -166.1627 estimate D2E/DX2 ! ! D20 D(14,3,4,8) 11.4119 estimate D2E/DX2 ! ! D21 D(2,3,14,15) 141.3694 estimate D2E/DX2 ! ! D22 D(2,3,14,16) -55.6896 estimate D2E/DX2 ! ! D23 D(4,3,14,15) -39.6406 estimate D2E/DX2 ! ! D24 D(4,3,14,16) 123.3003 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -1.2959 estimate D2E/DX2 ! ! D26 D(3,4,5,9) 177.7746 estimate D2E/DX2 ! ! D27 D(8,4,5,6) -178.8114 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 0.2591 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -4.5263 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 176.3871 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 176.3779 estimate D2E/DX2 ! ! D32 D(9,5,6,10) -2.7087 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105634 -0.352113 0.000000 2 6 0 -1.321939 0.367445 0.169729 3 6 0 -1.321910 1.796322 0.105508 4 6 0 -0.105625 2.515841 0.275545 5 6 0 1.062137 1.794457 0.229559 6 6 0 1.062135 0.369216 0.046380 7 1 0 -0.120605 -1.430812 -0.119393 8 1 0 -0.120564 3.594597 0.394436 9 1 0 2.025495 2.294093 0.316981 10 1 0 2.025507 -0.130483 -0.040564 11 6 0 -2.662669 0.019439 0.429033 12 1 0 -3.127012 -0.838537 -0.029029 13 1 0 -3.206910 0.407709 1.276845 14 6 0 -2.662867 2.144172 -0.153060 15 1 0 -3.127055 3.001972 0.305460 16 1 0 -3.207437 1.755832 -1.000628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423366 0.000000 3 C 2.471079 1.430319 0.000000 4 C 2.881160 2.471077 1.423366 0.000000 5 C 2.454414 2.779166 2.387273 1.373382 0.000000 6 C 1.373372 2.387263 2.779172 2.454420 1.436964 7 H 1.085389 2.181862 3.450813 3.966393 3.452971 8 H 3.966399 3.450841 2.181858 1.085391 2.160201 9 H 3.412418 3.865096 3.390814 2.143026 1.088732 10 H 2.143018 3.390804 3.865115 3.412430 2.169434 11 C 2.619265 1.409221 2.249359 3.576878 4.130939 12 H 3.060421 2.179951 3.196713 4.524754 4.954644 13 H 3.438833 2.186422 2.617919 3.881339 4.609191 14 C 3.576913 2.249231 1.409263 2.619413 3.760898 15 H 4.524619 3.196498 2.179936 3.060434 4.360411 16 H 3.881478 2.617720 2.186410 3.439109 4.443435 6 7 8 9 10 6 C 0.000000 7 H 2.160198 0.000000 8 H 3.452970 5.051609 0.000000 9 H 2.169433 4.321005 2.510554 0.000000 10 H 1.088735 2.510551 4.321003 2.450797 0.000000 11 C 3.760709 2.977598 4.386941 5.212052 4.714021 12 H 4.360425 3.065524 5.373149 6.039985 5.200954 13 H 4.443002 3.854208 4.523321 5.644275 5.422491 14 C 4.131088 4.386883 2.977715 4.714250 5.212251 15 H 4.954578 5.372971 3.065634 5.200961 6.039942 16 H 4.609574 4.523252 3.854354 5.423043 5.644786 11 12 13 14 15 11 C 0.000000 12 H 1.077756 0.000000 13 H 1.079693 1.806881 0.000000 14 C 2.203026 3.021153 2.314285 0.000000 15 H 3.020998 3.855048 2.771311 1.077744 0.000000 16 H 2.314252 2.771502 2.646567 1.079693 1.806984 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701452 1.433953 -0.137862 2 6 0 0.514853 0.714395 0.031867 3 6 0 0.514824 -0.714482 -0.032354 4 6 0 -0.701461 -1.434001 0.137683 5 6 0 -1.869223 -0.712617 0.091697 6 6 0 -1.869221 0.712624 -0.091482 7 1 0 -0.686481 2.512652 -0.257255 8 1 0 -0.686522 -2.512757 0.256574 9 1 0 -2.832581 -1.212253 0.179119 10 1 0 -2.832593 1.212323 -0.178426 11 6 0 1.855583 1.062401 0.291171 12 1 0 2.319926 1.920377 -0.166891 13 1 0 2.399824 0.674131 1.138983 14 6 0 1.855781 -1.062332 -0.290922 15 1 0 2.319969 -1.920132 0.167598 16 1 0 2.400351 -0.673992 -1.138490 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8727885 2.1994461 1.4475902 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.325552182911 2.709778572942 -0.260521424132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.972931215735 1.350011108486 0.060219902677 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 0.972876522074 -1.350175099096 -0.061140199303 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 -1.325568972880 -2.709869048772 0.260183163154 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.532319395996 -1.346650940715 0.173282217207 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.532315724664 1.346664222646 -0.172875926089 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.297261174807 4.748224263896 -0.486141496315 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 26 - 26 -1.297338272345 -4.748422451846 0.484854592819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.352802146017 -2.290826219927 0.338485855196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.352825006662 2.290958408440 -0.337176274986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.506543707479 2.007647242796 0.550233447838 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 4.384024744114 3.628986946611 -0.315378284043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 4.535010177221 1.273923318468 2.152365940012 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.506918034438 -2.007516232693 -0.549762906031 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.384106293684 -3.628523274269 0.316714320419 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 4.536006165163 -1.273659944937 -2.151434305029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.6698070699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.148211944206 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 1.0060 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10364 -1.02483 -0.95888 -0.86522 -0.84912 Alpha occ. eigenvalues -- -0.75493 -0.72134 -0.62533 -0.57927 -0.57432 Alpha occ. eigenvalues -- -0.55803 -0.52560 -0.51340 -0.49161 -0.46156 Alpha occ. eigenvalues -- -0.44853 -0.43457 -0.37046 -0.33890 -0.31208 Alpha virt. eigenvalues -- -0.02350 0.02280 0.03223 0.09687 0.14971 Alpha virt. eigenvalues -- 0.16491 0.17708 0.18151 0.18165 0.19784 Alpha virt. eigenvalues -- 0.20054 0.21471 0.21696 0.22080 0.22231 Alpha virt. eigenvalues -- 0.22759 0.22877 0.22989 0.23377 0.23659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10364 -1.02483 -0.95888 -0.86522 -0.84912 1 1 C 1S 0.29886 0.22168 -0.45790 0.14884 -0.20446 2 1PX 0.03092 -0.13969 0.00007 -0.17911 -0.17860 3 1PY -0.12206 -0.06739 0.01626 -0.00837 0.00307 4 1PZ 0.01646 0.00357 -0.00994 -0.01824 -0.00584 5 2 C 1S 0.44924 -0.19113 -0.25799 -0.20195 -0.19694 6 1PX -0.01533 -0.22807 0.06447 -0.16365 0.22097 7 1PY -0.09860 0.06387 -0.17608 -0.12019 0.01686 8 1PZ -0.00359 -0.01768 0.00504 -0.05388 0.02894 9 3 C 1S 0.44921 -0.19111 0.25804 0.20194 -0.19699 10 1PX -0.01532 -0.22809 -0.06446 0.16371 0.22095 11 1PY 0.09862 -0.06388 -0.17604 -0.12012 -0.01683 12 1PZ 0.00367 0.01763 0.00510 -0.05381 -0.02888 13 4 C 1S 0.29883 0.22169 0.45791 -0.14890 -0.20443 14 1PX 0.03092 -0.13968 -0.00007 0.17906 -0.17864 15 1PY 0.12205 0.06739 0.01627 -0.00836 -0.00306 16 1PZ -0.01646 -0.00355 -0.00995 -0.01826 0.00593 17 5 C 1S 0.26335 0.39542 0.23656 -0.20910 0.32974 18 1PX 0.10423 0.05548 0.10256 -0.03580 -0.18055 19 1PY 0.04251 0.06191 -0.16490 0.13875 0.13540 20 1PZ -0.00827 -0.01002 0.01245 -0.01923 -0.01374 21 6 C 1S 0.26336 0.39541 -0.23655 0.20919 0.32970 22 1PX 0.10424 0.05548 -0.10256 0.03576 -0.18056 23 1PY -0.04251 -0.06192 -0.16490 0.13871 -0.13543 24 1PZ 0.00824 0.01001 0.01248 -0.01924 0.01383 25 7 H 1S 0.08481 0.06778 -0.20155 0.06221 -0.09063 26 8 H 1S 0.08480 0.06778 0.20155 -0.06224 -0.09062 27 9 H 1S 0.07210 0.14411 0.10110 -0.11212 0.20478 28 10 H 1S 0.07210 0.14411 -0.10110 0.11217 0.20476 29 11 C 1S 0.23970 -0.32048 -0.16763 -0.43635 0.26558 30 1PX -0.10628 0.05938 0.07255 0.05367 0.09909 31 1PY -0.06811 0.07248 -0.03517 -0.07402 -0.01485 32 1PZ -0.01986 0.01521 0.01124 -0.01589 0.01834 33 12 H 1S 0.07261 -0.11176 -0.08010 -0.22038 0.13757 34 13 H 1S 0.09617 -0.14458 -0.04893 -0.17827 0.16649 35 14 C 1S 0.23969 -0.32050 0.16764 0.43636 0.26552 36 1PX -0.10628 0.05940 -0.07255 -0.05365 0.09910 37 1PY 0.06810 -0.07248 -0.03516 -0.07401 0.01487 38 1PZ 0.01982 -0.01517 0.01122 -0.01592 -0.01830 39 15 H 1S 0.07261 -0.11178 0.08010 0.22038 0.13753 40 16 H 1S 0.09617 -0.14459 0.04893 0.17828 0.16646 6 7 8 9 10 O O O O O Eigenvalues -- -0.75493 -0.72134 -0.62533 -0.57927 -0.57432 1 1 C 1S 0.29240 -0.11884 -0.03963 -0.03604 -0.17034 2 1PX -0.04435 -0.30726 -0.00396 0.34487 0.01257 3 1PY 0.20176 -0.01185 -0.30008 -0.00715 -0.28103 4 1PZ -0.01736 -0.00584 0.03417 0.02913 0.04740 5 2 C 1S -0.19095 -0.20691 -0.08521 0.07754 0.22363 6 1PX -0.01253 0.13577 -0.20073 -0.11654 0.11344 7 1PY 0.28104 -0.14036 -0.02563 0.29651 0.08829 8 1PZ 0.00209 0.06428 -0.00568 -0.02229 0.02822 9 3 C 1S -0.19087 0.20697 -0.08521 0.07757 -0.22365 10 1PX -0.01254 -0.13579 -0.20069 -0.11647 -0.11346 11 1PY -0.28109 -0.14031 0.02563 -0.29653 0.08814 12 1PZ -0.00203 0.06426 0.00575 0.02247 0.02814 13 4 C 1S 0.29242 0.11876 -0.03966 -0.03610 0.17033 14 1PX -0.04426 0.30729 -0.00398 0.34486 -0.01250 15 1PY -0.20177 -0.01179 0.30010 0.00719 -0.28101 16 1PZ 0.01733 -0.00597 -0.03410 -0.02914 0.04724 17 5 C 1S -0.07915 -0.26689 -0.02500 0.01650 -0.18587 18 1PX 0.10683 0.07849 0.30705 -0.21216 0.12795 19 1PY -0.20566 0.16701 0.18245 0.27001 0.07835 20 1PZ 0.02098 -0.02350 -0.02712 -0.03488 -0.00737 21 6 C 1S -0.07907 0.26690 -0.02504 0.01644 0.18588 22 1PX 0.10682 -0.07851 0.30708 -0.21210 -0.12793 23 1PY 0.20570 0.16695 -0.18249 -0.27002 0.07825 24 1PZ -0.02104 -0.02346 0.02703 0.03503 -0.00725 25 7 H 1S 0.25404 -0.06511 -0.21492 -0.01913 -0.28554 26 8 H 1S 0.25405 0.06503 -0.21494 -0.01919 0.28550 27 9 H 1S -0.03509 -0.21246 -0.24769 0.05243 -0.20022 28 10 H 1S -0.03504 0.21246 -0.24773 0.05235 0.20018 29 11 C 1S 0.20519 0.23576 0.08425 0.02371 -0.02768 30 1PX 0.14479 0.16189 0.25225 -0.05283 -0.29764 31 1PY 0.11720 0.04451 0.08569 0.28131 -0.05038 32 1PZ 0.01807 0.08558 0.06631 -0.12177 -0.11117 33 12 H 1S 0.18718 0.15700 0.14058 0.18296 -0.10027 34 13 H 1S 0.13255 0.18776 0.14221 -0.13194 -0.15864 35 14 C 1S 0.20520 -0.23578 0.08429 0.02373 0.02770 36 1PX 0.14479 -0.16194 0.25231 -0.05286 0.29766 37 1PY -0.11720 0.04451 -0.08572 -0.28146 -0.05038 38 1PZ -0.01794 0.08550 -0.06605 0.12206 -0.11097 39 15 H 1S 0.18719 -0.15701 0.14066 0.18315 0.10028 40 16 H 1S 0.13252 -0.18777 0.14215 -0.13213 0.15860 11 12 13 14 15 O O O O O Eigenvalues -- -0.55803 -0.52560 -0.51340 -0.49161 -0.46156 1 1 C 1S 0.02398 -0.05552 -0.01691 -0.03983 0.01595 2 1PX -0.00032 0.00524 -0.22082 -0.09012 -0.20662 3 1PY -0.05313 0.42662 -0.05514 -0.12893 0.03818 4 1PZ 0.15456 -0.01610 -0.01407 -0.03286 0.30726 5 2 C 1S 0.05273 0.00083 -0.03911 0.07067 -0.04867 6 1PX -0.04650 0.23824 0.29232 -0.11479 0.09983 7 1PY -0.00151 0.01378 0.11741 -0.22465 -0.03334 8 1PZ 0.29575 0.09113 -0.00162 -0.07198 0.22007 9 3 C 1S -0.05282 -0.00087 -0.03907 0.07061 0.04866 10 1PX 0.04663 -0.23811 0.29244 -0.11477 -0.09998 11 1PY -0.00134 0.01372 -0.11743 0.22470 -0.03376 12 1PZ 0.29573 0.09115 0.00164 0.07180 0.21992 13 4 C 1S -0.02396 0.05552 -0.01694 -0.03979 -0.01591 14 1PX 0.00007 -0.00534 -0.22077 -0.09018 0.20681 15 1PY -0.05314 0.42667 0.05499 0.12887 0.03853 16 1PZ 0.15457 -0.01598 0.01422 0.03288 0.30703 17 5 C 1S 0.00839 0.02107 0.05200 -0.03897 0.02427 18 1PX -0.05401 0.26300 0.27386 -0.10337 -0.19480 19 1PY 0.00221 0.02566 0.02750 -0.37682 0.04439 20 1PZ 0.10308 0.00693 -0.00182 0.06777 0.37091 21 6 C 1S -0.00841 -0.02105 0.05199 -0.03893 -0.02433 22 1PX 0.05415 -0.26286 0.27401 -0.10347 0.19483 23 1PY 0.00252 0.02569 -0.02752 0.37684 0.04488 24 1PZ 0.10302 0.00700 0.00176 -0.06776 0.37082 25 7 H 1S -0.03760 0.27801 -0.05163 -0.11785 0.01127 26 8 H 1S 0.03757 -0.27805 -0.05153 -0.11779 -0.01165 27 9 H 1S 0.04277 -0.16613 -0.16286 0.18548 0.16196 28 10 H 1S -0.04273 0.16605 -0.16297 0.18557 -0.16170 29 11 C 1S -0.00777 -0.00377 0.02598 -0.00523 -0.00023 30 1PX -0.06490 -0.22460 -0.27278 0.13472 -0.11014 31 1PY -0.24087 -0.07922 0.13445 0.24379 0.12864 32 1PZ 0.40159 -0.01370 -0.26108 -0.19025 -0.15614 33 12 H 1S -0.27367 -0.11226 0.08351 0.24996 0.09859 34 13 H 1S 0.25498 -0.06874 -0.26641 -0.12415 -0.17914 35 14 C 1S 0.00772 0.00379 0.02597 -0.00523 0.00026 36 1PX 0.06458 0.22450 -0.27308 0.13464 0.11006 37 1PY -0.24064 -0.07920 -0.13430 -0.24371 0.12869 38 1PZ 0.40170 -0.01338 0.26079 0.19032 -0.15635 39 15 H 1S 0.27354 0.11229 0.08332 0.24994 -0.09876 40 16 H 1S -0.25506 0.06859 -0.26634 -0.12415 0.17927 16 17 18 19 20 O O O O O Eigenvalues -- -0.44853 -0.43457 -0.37046 -0.33890 -0.31208 1 1 C 1S -0.02659 0.00402 -0.03503 0.00394 0.03356 2 1PX 0.27319 -0.01541 -0.10059 0.01602 0.04660 3 1PY 0.02596 0.26559 0.15721 -0.00493 -0.00804 4 1PZ 0.23325 -0.16546 0.41527 -0.02526 0.35563 5 2 C 1S 0.00226 -0.00964 0.03772 -0.02780 -0.03961 6 1PX -0.27033 0.00580 -0.01653 -0.11899 -0.02331 7 1PY 0.04789 -0.35011 -0.19182 0.00503 0.07561 8 1PZ 0.06126 -0.13845 0.27270 0.48131 -0.08948 9 3 C 1S -0.00228 -0.00966 0.03780 0.02773 -0.03958 10 1PX 0.27031 0.00587 -0.01657 0.11887 -0.02329 11 1PY 0.04753 0.35016 0.19178 0.00526 -0.07559 12 1PZ 0.06120 0.13876 -0.27283 0.48127 0.08955 13 4 C 1S 0.02663 0.00406 -0.03509 -0.00396 0.03348 14 1PX -0.27306 -0.01536 -0.10071 -0.01603 0.04645 15 1PY 0.02618 -0.26559 -0.15704 -0.00500 0.00811 16 1PZ 0.23321 0.16609 -0.41520 -0.02532 -0.35565 17 5 C 1S -0.02328 0.00261 -0.00297 0.00517 -0.00675 18 1PX 0.30493 0.01236 0.00431 0.00397 -0.01869 19 1PY 0.02730 0.29992 0.02876 -0.05557 -0.04515 20 1PZ 0.25621 0.02487 -0.25490 -0.38940 -0.25219 21 6 C 1S 0.02326 0.00263 -0.00302 -0.00519 -0.00679 22 1PX -0.30486 0.01230 0.00439 -0.00419 -0.01860 23 1PY 0.02756 -0.29980 -0.02873 -0.05559 0.04514 24 1PZ 0.25636 -0.02401 0.25512 -0.38934 0.25215 25 7 H 1S -0.01125 0.24460 0.08426 0.00419 -0.02828 26 8 H 1S 0.01101 0.24463 0.08424 -0.00413 -0.02827 27 9 H 1S -0.23124 -0.12313 -0.03925 -0.00551 0.01439 28 10 H 1S 0.23136 -0.12312 -0.03926 0.00551 0.01439 29 11 C 1S -0.06879 -0.03532 -0.02513 -0.06419 0.02136 30 1PX 0.20453 0.18681 -0.06283 -0.04934 0.17652 31 1PY 0.13281 0.01183 0.24974 0.24370 -0.33016 32 1PZ 0.01793 -0.19463 0.17561 0.04339 -0.37999 33 12 H 1S 0.11065 0.12486 0.07619 0.11636 -0.01006 34 13 H 1S 0.01115 -0.06663 -0.02285 -0.12797 -0.04668 35 14 C 1S 0.06881 -0.03527 -0.02513 0.06417 0.02140 36 1PX -0.20476 0.18669 -0.06265 0.04923 0.17616 37 1PY 0.13280 -0.01150 -0.24982 0.24357 0.33030 38 1PZ 0.01751 0.19461 -0.17560 0.04329 0.38005 39 15 H 1S -0.11082 0.12466 0.07623 -0.11631 -0.01010 40 16 H 1S -0.01104 -0.06645 -0.02286 0.12794 -0.04667 21 22 23 24 25 V V V V V Eigenvalues -- -0.02350 0.02280 0.03223 0.09687 0.14971 1 1 C 1S -0.02326 0.00263 -0.03034 -0.01562 -0.10442 2 1PX -0.01646 0.00369 -0.06236 -0.01047 -0.08769 3 1PY -0.02412 0.01066 0.07346 0.05840 0.19216 4 1PZ -0.33227 0.10080 0.45419 0.39108 -0.06356 5 2 C 1S -0.03307 -0.01924 -0.02292 0.03489 0.04372 6 1PX -0.00544 -0.09324 0.03967 0.08981 0.05880 7 1PY 0.03786 0.00019 0.07020 0.00577 0.48966 8 1PZ -0.08244 0.47144 -0.31076 -0.37926 0.05455 9 3 C 1S 0.03305 -0.01909 0.02300 0.03472 -0.04396 10 1PX 0.00544 -0.09313 -0.03962 0.08971 -0.05915 11 1PY 0.03778 -0.00031 0.07011 -0.00552 0.48978 12 1PZ -0.08248 -0.47129 -0.31096 0.37937 0.05430 13 4 C 1S 0.02320 0.00255 0.03039 -0.01559 0.10450 14 1PX 0.01634 0.00353 0.06249 -0.01051 0.08760 15 1PY -0.02404 -0.01070 0.07331 -0.05819 0.19228 16 1PZ -0.33228 -0.10096 0.45410 -0.39119 -0.06338 17 5 C 1S -0.00240 -0.01192 -0.00759 0.01990 0.03749 18 1PX 0.00029 -0.00197 -0.01951 0.03304 -0.04174 19 1PY 0.03831 0.06229 -0.02047 0.03798 0.27338 20 1PZ 0.24729 0.44581 -0.25577 0.40369 -0.02011 21 6 C 1S 0.00240 -0.01192 0.00763 0.01991 -0.03761 22 1PX -0.00016 -0.00221 0.01943 0.03290 0.04159 23 1PY 0.03832 -0.06230 -0.02051 -0.03783 0.27333 24 1PZ 0.24721 -0.44572 -0.25606 -0.40369 -0.01998 25 7 H 1S -0.00817 0.01442 -0.01220 -0.00870 -0.17406 26 8 H 1S 0.00818 0.01442 0.01212 -0.00856 0.17412 27 9 H 1S 0.00479 0.00840 0.01690 -0.00129 0.09169 28 10 H 1S -0.00477 0.00842 -0.01694 -0.00137 -0.09170 29 11 C 1S -0.07409 0.03327 -0.04712 -0.04713 -0.11529 30 1PX -0.21253 0.05344 -0.11692 0.00221 0.22667 31 1PY 0.37950 -0.13959 0.22547 0.09697 0.03738 32 1PZ 0.34704 -0.15565 0.21129 0.07599 -0.03387 33 12 H 1S 0.02142 0.04025 -0.02550 -0.03916 -0.07788 34 13 H 1S -0.02343 -0.07878 0.03239 0.07201 0.04324 35 14 C 1S 0.07412 0.03321 0.04707 -0.04702 0.11552 36 1PX 0.21223 0.05328 0.11686 0.00209 -0.22698 37 1PY 0.37964 0.13945 0.22559 -0.09699 0.03745 38 1PZ 0.34715 0.15550 0.21140 -0.07601 -0.03393 39 15 H 1S -0.02141 0.04025 0.02552 -0.03916 0.07791 40 16 H 1S 0.02343 -0.07872 -0.03239 0.07196 -0.04329 26 27 28 29 30 V V V V V Eigenvalues -- 0.16491 0.17708 0.18151 0.18165 0.19784 1 1 C 1S 0.02622 0.00502 -0.12537 -0.15846 -0.22080 2 1PX 0.39141 -0.01818 -0.43910 -0.16948 0.15580 3 1PY -0.03414 0.09100 0.01164 0.17970 0.00571 4 1PZ 0.00188 0.00280 -0.02922 -0.06618 0.01173 5 2 C 1S -0.03756 0.13121 0.32744 0.38113 0.34194 6 1PX 0.37394 -0.17493 -0.26161 0.07100 0.21056 7 1PY -0.07751 -0.27827 0.01780 0.25057 -0.19850 8 1PZ 0.09789 -0.03871 -0.03002 0.07725 0.01168 9 3 C 1S -0.03756 -0.13069 -0.33903 0.37124 -0.34172 10 1PX 0.37395 0.17497 0.25928 0.07898 -0.21045 11 1PY 0.07773 -0.27863 0.02549 -0.24910 -0.19866 12 1PZ -0.09780 -0.03876 -0.02774 -0.07787 0.01146 13 4 C 1S 0.02625 -0.00522 0.13018 -0.15454 0.22083 14 1PX 0.39144 0.01788 0.44414 -0.15577 -0.15588 15 1PY 0.03424 0.09075 0.01715 -0.17927 0.00564 16 1PZ -0.00206 0.00291 -0.03140 0.06515 0.01180 17 5 C 1S 0.07107 0.28586 0.02679 0.11821 -0.19899 18 1PX 0.25290 0.03518 0.18703 0.00281 -0.14496 19 1PY -0.07000 0.48452 -0.19933 -0.06944 0.09069 20 1PZ -0.01388 -0.06776 0.02477 -0.01097 -0.01009 21 6 C 1S 0.07098 -0.28572 -0.03041 0.11762 0.19906 22 1PX 0.25292 -0.03525 -0.18701 -0.00297 0.14486 23 1PY 0.07025 0.48459 -0.20135 0.06275 0.09072 24 1PZ 0.01375 -0.06772 0.02449 0.01185 -0.01013 25 7 H 1S 0.00600 -0.11404 0.11137 -0.06609 0.18303 26 8 H 1S 0.00614 0.11393 -0.10928 -0.06945 -0.18314 27 9 H 1S 0.18051 0.03399 0.06454 -0.14030 0.08530 28 10 H 1S 0.18047 -0.03423 -0.06018 -0.14223 -0.08547 29 11 C 1S -0.11618 0.03036 -0.06565 -0.20703 -0.18809 30 1PX 0.22929 -0.12307 0.00672 0.30328 0.22772 31 1PY 0.04167 -0.05147 -0.01062 0.07380 0.02481 32 1PZ 0.07960 0.01441 -0.02726 -0.04422 0.12570 33 12 H 1S 0.00306 0.09567 0.05312 -0.05466 0.09599 34 13 H 1S -0.08494 0.00039 0.07696 0.09711 -0.05958 35 14 C 1S -0.11613 -0.03061 0.07201 -0.20494 0.18792 36 1PX 0.22929 0.12346 -0.01600 0.30277 -0.22756 37 1PY -0.04161 -0.05150 -0.00829 -0.07398 0.02482 38 1PZ -0.07950 0.01453 -0.02862 0.04340 0.12551 39 15 H 1S 0.00311 -0.09570 -0.05139 -0.05602 -0.09591 40 16 H 1S -0.08500 -0.00030 -0.08000 0.09466 0.05952 31 32 33 34 35 V V V V V Eigenvalues -- 0.20054 0.21471 0.21696 0.22080 0.22231 1 1 C 1S -0.34527 0.20455 -0.06687 0.07485 -0.22030 2 1PX 0.09593 -0.15244 -0.09602 -0.02233 -0.10429 3 1PY 0.20502 -0.14462 -0.30924 0.11595 -0.20651 4 1PZ -0.02499 0.01720 0.01784 -0.00260 0.02988 5 2 C 1S 0.00591 0.11659 0.01770 -0.04531 0.09581 6 1PX -0.25997 0.25617 0.07745 -0.01840 -0.01458 7 1PY 0.02738 -0.01250 0.01632 0.09638 0.12237 8 1PZ -0.03068 0.01460 0.05391 -0.04371 -0.06493 9 3 C 1S 0.00577 -0.11657 0.01748 0.04551 0.09576 10 1PX -0.26006 -0.25614 0.07723 0.01846 -0.01464 11 1PY -0.02748 -0.01250 -0.01647 0.09615 -0.12249 12 1PZ 0.03065 0.01454 -0.05387 -0.04364 0.06502 13 4 C 1S -0.34522 -0.20443 -0.06690 -0.07526 -0.22021 14 1PX 0.09591 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0.00749 0.04157 -0.02931 -0.02614 13 4 C 1S -0.03461 0.16573 -0.04547 0.29389 0.08876 14 1PX 0.01706 -0.21622 -0.03839 0.01231 -0.00476 15 1PY -0.09708 -0.10650 -0.07988 -0.20610 0.30938 16 1PZ 0.01254 0.01947 0.00404 0.02112 -0.03335 17 5 C 1S -0.08028 -0.31244 -0.00538 0.11423 -0.06962 18 1PX 0.27744 0.12278 0.04842 -0.17885 -0.29812 19 1PY 0.09592 0.25163 0.00913 0.12836 -0.13438 20 1PZ -0.01799 -0.03272 -0.00103 -0.01217 0.02325 21 6 C 1S 0.08013 -0.31250 -0.00527 -0.11420 0.06967 22 1PX -0.27759 0.12298 0.04719 0.17882 0.29813 23 1PY 0.09584 -0.25170 -0.00864 0.12837 -0.13436 24 1PZ -0.01786 0.03267 0.00092 -0.01228 0.02314 25 7 H 1S 0.06615 -0.21021 -0.03229 0.36789 -0.19019 26 8 H 1S -0.06606 -0.21018 -0.03281 -0.36785 0.19019 27 9 H 1S 0.30632 0.39982 0.04188 -0.15363 -0.21794 28 10 H 1S -0.30630 0.40004 0.04068 0.15358 0.21790 29 11 C 1S 0.28785 -0.07260 0.38664 0.13027 0.22995 30 1PX 0.16393 0.04149 0.19995 -0.04081 0.07048 31 1PY 0.08522 -0.04765 0.09451 -0.12455 0.04949 32 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1PY 1.05684 38 1PZ 1.09218 39 15 H 1S 0.85721 40 16 H 1S 0.83907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155227 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.997948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.998031 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155212 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144015 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144021 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849217 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849220 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856495 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856493 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.300839 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857203 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 H 0.839065 0.000000 0.000000 0.000000 14 C 0.000000 4.300737 0.000000 0.000000 15 H 0.000000 0.000000 0.857208 0.000000 16 H 0.000000 0.000000 0.000000 0.839069 Mulliken charges: 1 1 C -0.155227 2 C 0.002052 3 C 0.001969 4 C -0.155212 5 C -0.144015 6 C -0.144021 7 H 0.150783 8 H 0.150780 9 H 0.143505 10 H 0.143507 11 C -0.300839 12 H 0.142797 13 H 0.160935 14 C -0.300737 15 H 0.142792 16 H 0.160931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004444 2 C 0.002052 3 C 0.001969 4 C -0.004432 5 C -0.000510 6 C -0.000514 11 C 0.002893 14 C 0.002986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5015 Y= 0.0000 Z= 0.0004 Tot= 0.5015 N-N= 1.886698070699D+02 E-N=-3.271892995936D+02 KE=-2.483062780828D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.103645 -1.102203 2 O -1.024826 -1.019205 3 O -0.958879 -0.959695 4 O -0.865216 -0.869215 5 O -0.849125 -0.849430 6 O -0.754925 -0.749544 7 O -0.721345 -0.716579 8 O -0.625332 -0.608200 9 O -0.579270 -0.527426 10 O -0.574322 -0.585711 11 O -0.558025 -0.558587 12 O -0.525599 -0.504054 13 O -0.513400 -0.488095 14 O -0.491614 -0.477649 15 O -0.461564 -0.453707 16 O -0.448532 -0.426015 17 O -0.434573 -0.425043 18 O -0.370462 -0.379406 19 O -0.338899 -0.371405 20 O -0.312078 -0.344145 21 V -0.023500 -0.283968 22 V 0.022802 -0.262674 23 V 0.032227 -0.259512 24 V 0.096870 -0.223595 25 V 0.149713 -0.185734 26 V 0.164911 -0.166164 27 V 0.177082 -0.176111 28 V 0.181509 -0.179942 29 V 0.181650 -0.204277 30 V 0.197839 -0.204623 31 V 0.200536 -0.181754 32 V 0.214709 -0.203826 33 V 0.216962 -0.216178 34 V 0.220797 -0.215279 35 V 0.222307 -0.220602 36 V 0.227593 -0.227674 37 V 0.228774 -0.213352 38 V 0.229888 -0.236675 39 V 0.233770 -0.199990 40 V 0.236587 -0.181987 Total kinetic energy from orbitals=-2.483062780828D+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 0.000094953 0.000034436 -0.000007473 2 6 0.000067148 0.000000992 -0.000006301 3 6 0.000008375 -0.000007806 0.000049276 4 6 0.000093711 -0.000039647 -0.000048259 5 6 -0.000074488 0.000046673 0.000019991 6 6 -0.000065996 -0.000043967 -0.000004817 7 1 0.000005576 -0.000000627 0.000010448 8 1 0.000004318 -0.000002755 0.000010533 9 1 -0.000003410 0.000005483 -0.000009442 10 1 -0.000004301 -0.000003772 0.000001579 11 6 -0.000073034 0.000009274 -0.000019666 12 1 -0.000006877 -0.000001950 -0.000001851 13 1 0.000001088 -0.000001512 0.000017321 14 6 -0.000029761 -0.000015304 0.000013402 15 1 -0.000013459 0.000006248 -0.000004815 16 1 -0.000003844 0.000014233 -0.000019925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094953 RMS 0.000033308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000086057 RMS 0.000019904 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01758 0.01809 0.01825 0.01960 0.01966 Eigenvalues --- 0.01966 0.01967 0.02044 0.02125 0.02171 Eigenvalues --- 0.02222 0.02222 0.02260 0.15984 0.15984 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21996 0.22207 0.24069 0.24994 Eigenvalues --- 0.24997 0.34959 0.34960 0.35351 0.35351 Eigenvalues --- 0.36031 0.36031 0.36267 0.36268 0.37720 Eigenvalues --- 0.39819 0.40459 0.41653 0.44119 0.44126 Eigenvalues --- 0.48468 0.49628 RFO step: Lambda=-1.44039209D-07 EMin= 1.75787173D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026131 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68977 0.00003 0.00000 0.00007 0.00007 2.68984 R2 2.59530 -0.00008 0.00000 -0.00016 -0.00016 2.59513 R3 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R4 2.70291 -0.00001 0.00000 0.00000 0.00000 2.70291 R5 2.66304 0.00007 0.00000 0.00016 0.00016 2.66321 R6 2.68977 0.00001 0.00000 0.00004 0.00004 2.68981 R7 2.66312 0.00005 0.00000 0.00011 0.00011 2.66323 R8 2.59532 -0.00009 0.00000 -0.00018 -0.00018 2.59514 R9 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R10 2.71547 0.00001 0.00000 0.00002 0.00002 2.71548 R11 2.05741 0.00000 0.00000 0.00000 0.00000 2.05740 R12 2.05741 0.00000 0.00000 -0.00001 -0.00001 2.05740 R13 2.03666 0.00001 0.00000 0.00001 0.00001 2.03668 R14 2.04032 0.00001 0.00000 0.00003 0.00003 2.04036 R15 2.03664 0.00001 0.00000 0.00002 0.00002 2.03666 R16 2.04032 0.00001 0.00000 0.00003 0.00003 2.04036 A1 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 A2 2.09873 0.00001 0.00000 0.00003 0.00003 2.09875 A3 2.13818 0.00000 0.00000 -0.00003 -0.00003 2.13815 A4 2.09399 0.00000 0.00000 0.00003 0.00003 2.09403 A5 2.36043 0.00004 0.00000 0.00013 0.00013 2.36056 A6 1.82862 -0.00003 0.00000 -0.00016 -0.00016 1.82846 A7 2.09399 -0.00001 0.00000 0.00000 0.00000 2.09399 A8 1.82844 0.00000 0.00000 -0.00002 -0.00002 1.82842 A9 2.36063 0.00001 0.00000 0.00002 0.00002 2.36066 A10 2.04548 0.00000 0.00000 0.00004 0.00004 2.04552 A11 2.09872 0.00000 0.00000 0.00002 0.00002 2.09874 A12 2.13817 -0.00001 0.00000 -0.00004 -0.00004 2.13813 A13 2.12380 0.00001 0.00000 0.00003 0.00003 2.12383 A14 2.10439 -0.00001 0.00000 -0.00005 -0.00005 2.10433 A15 2.05489 0.00000 0.00000 0.00002 0.00002 2.05491 A16 2.12380 0.00001 0.00000 0.00002 0.00002 2.12382 A17 2.10438 -0.00001 0.00000 -0.00004 -0.00004 2.10434 A18 2.05489 0.00000 0.00000 0.00002 0.00002 2.05491 A19 2.12738 0.00001 0.00000 0.00003 0.00003 2.12741 A20 2.13560 -0.00001 0.00000 -0.00009 -0.00009 2.13552 A21 1.98541 0.00000 0.00000 -0.00003 -0.00003 1.98539 A22 2.12731 0.00001 0.00000 0.00003 0.00003 2.12733 A23 2.13552 0.00000 0.00000 -0.00007 -0.00007 2.13545 A24 1.98561 -0.00001 0.00000 -0.00014 -0.00014 1.98547 D1 0.22191 0.00000 0.00000 -0.00026 -0.00026 0.22165 D2 -2.89890 0.00000 0.00000 -0.00035 -0.00035 -2.89925 D3 -2.96156 -0.00001 0.00000 -0.00038 -0.00038 -2.96194 D4 0.20082 -0.00001 0.00000 -0.00047 -0.00047 0.20035 D5 -0.02270 0.00000 0.00000 -0.00005 -0.00005 -0.02275 D6 3.10251 0.00000 0.00000 -0.00002 -0.00002 3.10248 D7 -3.12139 0.00000 0.00000 0.00006 0.00006 -3.12133 D8 0.00381 0.00000 0.00000 0.00010 0.00010 0.00391 D9 -0.32918 0.00001 0.00000 0.00053 0.00053 -0.32865 D10 2.79808 0.00000 0.00000 0.00014 0.00014 2.79822 D11 2.79728 0.00001 0.00000 0.00060 0.00060 2.79788 D12 -0.35864 0.00000 0.00000 0.00021 0.00021 -0.35844 D13 -0.69258 0.00000 0.00000 -0.00009 -0.00009 -0.69266 D14 2.15110 -0.00001 0.00000 -0.00042 -0.00042 2.15068 D15 2.46764 0.00000 0.00000 -0.00017 -0.00017 2.46747 D16 -0.97187 -0.00001 0.00000 -0.00050 -0.00050 -0.97237 D17 0.22183 -0.00001 0.00000 -0.00045 -0.00045 0.22137 D18 -2.96210 0.00000 0.00000 -0.00013 -0.00013 -2.96223 D19 -2.90009 0.00000 0.00000 0.00009 0.00009 -2.90000 D20 0.19918 0.00001 0.00000 0.00041 0.00041 0.19959 D21 2.46736 0.00001 0.00000 0.00026 0.00026 2.46762 D22 -0.97197 -0.00001 0.00000 -0.00054 -0.00054 -0.97251 D23 -0.69186 0.00000 0.00000 -0.00023 -0.00023 -0.69209 D24 2.15200 -0.00002 0.00000 -0.00103 -0.00103 2.15097 D25 -0.02262 0.00000 0.00000 0.00014 0.00014 -0.02248 D26 3.10275 0.00000 0.00000 -0.00003 -0.00003 3.10272 D27 -3.12085 0.00000 0.00000 -0.00019 -0.00019 -3.12104 D28 0.00452 -0.00001 0.00000 -0.00036 -0.00036 0.00416 D29 -0.07900 0.00000 0.00000 0.00012 0.00012 -0.07888 D30 3.07854 0.00000 0.00000 0.00009 0.00009 3.07862 D31 3.07838 0.00000 0.00000 0.00028 0.00028 3.07865 D32 -0.04728 0.00000 0.00000 0.00025 0.00025 -0.04703 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000933 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-7.201813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3734 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4303 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4092 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4234 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4093 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3734 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.437 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0778 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0797 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0777 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1971 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2482 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.5089 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.977 -DE/DX = 0.0 ! ! A5 A(1,2,11) 135.2428 -DE/DX = 0.0 ! ! A6 A(3,2,11) 104.7725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9768 -DE/DX = 0.0 ! ! A8 A(2,3,14) 104.7618 -DE/DX = 0.0 ! ! A9 A(4,3,14) 135.2544 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1972 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.2477 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.5083 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6846 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.5725 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7367 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6848 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.5723 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7365 -DE/DX = 0.0 ! ! A19 A(2,11,12) 121.8899 -DE/DX = 0.0 ! ! A20 A(2,11,13) 122.3611 -DE/DX = 0.0 ! ! A21 A(12,11,13) 113.7558 -DE/DX = 0.0 ! ! A22 A(3,14,15) 121.8857 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.3561 -DE/DX = 0.0 ! ! A24 A(15,14,16) 113.7668 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 12.7144 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -166.0947 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.6849 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 11.506 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.3006 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 177.7605 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.8427 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2183 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -18.8607 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 160.3184 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 160.2721 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -20.5487 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -39.6817 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 123.2492 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 141.3851 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -55.6839 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 12.7097 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -169.7156 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) -166.1627 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) 11.4119 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) 141.3694 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) -55.6896 -DE/DX = 0.0 ! ! D23 D(4,3,14,15) -39.6406 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) 123.3003 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -1.2959 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 177.7746 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -178.8114 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.2591 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -4.5263 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 176.3871 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 176.3779 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -2.7087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105634 -0.352113 0.000000 2 6 0 -1.321939 0.367445 0.169729 3 6 0 -1.321910 1.796322 0.105508 4 6 0 -0.105625 2.515841 0.275545 5 6 0 1.062137 1.794457 0.229559 6 6 0 1.062135 0.369216 0.046380 7 1 0 -0.120605 -1.430812 -0.119393 8 1 0 -0.120564 3.594597 0.394436 9 1 0 2.025495 2.294093 0.316981 10 1 0 2.025507 -0.130483 -0.040564 11 6 0 -2.662669 0.019439 0.429033 12 1 0 -3.127012 -0.838537 -0.029029 13 1 0 -3.206910 0.407709 1.276845 14 6 0 -2.662867 2.144172 -0.153060 15 1 0 -3.127055 3.001972 0.305460 16 1 0 -3.207437 1.755832 -1.000628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423366 0.000000 3 C 2.471079 1.430319 0.000000 4 C 2.881160 2.471077 1.423366 0.000000 5 C 2.454414 2.779166 2.387273 1.373382 0.000000 6 C 1.373372 2.387263 2.779172 2.454420 1.436964 7 H 1.085389 2.181862 3.450813 3.966393 3.452971 8 H 3.966399 3.450841 2.181858 1.085391 2.160201 9 H 3.412418 3.865096 3.390814 2.143026 1.088732 10 H 2.143018 3.390804 3.865115 3.412430 2.169434 11 C 2.619265 1.409221 2.249359 3.576878 4.130939 12 H 3.060421 2.179951 3.196713 4.524754 4.954644 13 H 3.438833 2.186422 2.617919 3.881339 4.609191 14 C 3.576913 2.249231 1.409263 2.619413 3.760898 15 H 4.524619 3.196498 2.179936 3.060434 4.360411 16 H 3.881478 2.617720 2.186410 3.439109 4.443435 6 7 8 9 10 6 C 0.000000 7 H 2.160198 0.000000 8 H 3.452970 5.051609 0.000000 9 H 2.169433 4.321005 2.510554 0.000000 10 H 1.088735 2.510551 4.321003 2.450797 0.000000 11 C 3.760709 2.977598 4.386941 5.212052 4.714021 12 H 4.360425 3.065524 5.373149 6.039985 5.200954 13 H 4.443002 3.854208 4.523321 5.644275 5.422491 14 C 4.131088 4.386883 2.977715 4.714250 5.212251 15 H 4.954578 5.372971 3.065634 5.200961 6.039942 16 H 4.609574 4.523252 3.854354 5.423043 5.644786 11 12 13 14 15 11 C 0.000000 12 H 1.077756 0.000000 13 H 1.079693 1.806881 0.000000 14 C 2.203026 3.021153 2.314285 0.000000 15 H 3.020998 3.855048 2.771311 1.077744 0.000000 16 H 2.314252 2.771502 2.646567 1.079693 1.806984 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701452 1.433953 -0.137862 2 6 0 0.514853 0.714395 0.031867 3 6 0 0.514824 -0.714482 -0.032354 4 6 0 -0.701461 -1.434001 0.137683 5 6 0 -1.869223 -0.712617 0.091697 6 6 0 -1.869221 0.712624 -0.091482 7 1 0 -0.686481 2.512652 -0.257255 8 1 0 -0.686522 -2.512757 0.256574 9 1 0 -2.832581 -1.212253 0.179119 10 1 0 -2.832593 1.212323 -0.178426 11 6 0 1.855583 1.062401 0.291171 12 1 0 2.319926 1.920377 -0.166891 13 1 0 2.399824 0.674131 1.138983 14 6 0 1.855781 -1.062332 -0.290922 15 1 0 2.319969 -1.920132 0.167598 16 1 0 2.400351 -0.673992 -1.138490 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8727885 2.1994461 1.4475902 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C8H8|VRT114|28-Nov-2016|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-0.1056338,-0.35211267,0.|C,-1.32193 88,0.36744533,0.169729|C,-1.3219098,1.79632233,0.105508|C,-0.1056248,2 .51584133,0.275545|C,1.0621372,1.79445733,0.229559|C,1.0621352,0.36921 633,0.04638|H,-0.1206048,-1.43081167,-0.119393|H,-0.1205638,3.59459733 ,0.394436|H,2.0254952,2.29409333,0.316981|H,2.0255072,-0.13048267,-0.0 40564|C,-2.6626688,0.01943933,0.429033|H,-3.1270118,-0.83853667,-0.029 029|H,-3.2069098,0.40770933,1.276845|C,-2.6628668,2.14417233,-0.15306| H,-3.1270548,3.00197233,0.30546|H,-3.2074368,1.75583233,-1.000628||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.1482119|RMSD=4.245e-009|RMSF=3.33 1e-005|Dipole=-0.1973142,0.0000111,0.000155|PG=C01 [X(C8H8)]||@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 16:09:17 2016. 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: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_ts_min_gfprint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1056338,-0.35211267,0. C,0,-1.3219388,0.36744533,0.169729 C,0,-1.3219098,1.79632233,0.105508 C,0,-0.1056248,2.51584133,0.275545 C,0,1.0621372,1.79445733,0.229559 C,0,1.0621352,0.36921633,0.04638 H,0,-0.1206048,-1.43081167,-0.119393 H,0,-0.1205638,3.59459733,0.394436 H,0,2.0254952,2.29409333,0.316981 H,0,2.0255072,-0.13048267,-0.040564 C,0,-2.6626688,0.01943933,0.429033 H,0,-3.1270118,-0.83853667,-0.029029 H,0,-3.2069098,0.40770933,1.276845 C,0,-2.6628668,2.14417233,-0.15306 H,0,-3.1270548,3.00197233,0.30546 H,0,-3.2074368,1.75583233,-1.000628 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4303 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4092 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4234 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4093 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3734 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.437 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0778 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0797 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0777 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0797 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1971 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2482 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.5089 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.977 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 135.2428 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 104.7725 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9768 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 104.7618 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 135.2544 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1972 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.2477 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 122.5083 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6846 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.5725 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.7367 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.6848 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.5723 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.7365 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 121.8899 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 122.3611 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 113.7558 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 121.8857 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 122.3561 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 113.7668 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 12.7144 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -166.0947 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.6849 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 11.506 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.3006 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 177.7605 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -178.8427 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.2183 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -18.8607 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 160.3184 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 160.2721 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) -20.5487 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -39.6817 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 123.2492 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,12) 141.3851 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,13) -55.6839 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 12.7097 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -169.7156 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) -166.1627 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,8) 11.4119 calculate D2E/DX2 analytically ! ! D21 D(2,3,14,15) 141.3694 calculate D2E/DX2 analytically ! ! D22 D(2,3,14,16) -55.6896 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,15) -39.6406 calculate D2E/DX2 analytically ! ! D24 D(4,3,14,16) 123.3003 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -1.2959 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 177.7746 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -178.8114 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.2591 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -4.5263 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 176.3871 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 176.3779 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -2.7087 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 -0.105634 -0.352113 0.000000 2 6 0 -1.321939 0.367445 0.169729 3 6 0 -1.321910 1.796322 0.105508 4 6 0 -0.105625 2.515841 0.275545 5 6 0 1.062137 1.794457 0.229559 6 6 0 1.062135 0.369216 0.046380 7 1 0 -0.120605 -1.430812 -0.119393 8 1 0 -0.120564 3.594597 0.394436 9 1 0 2.025495 2.294093 0.316981 10 1 0 2.025507 -0.130483 -0.040564 11 6 0 -2.662669 0.019439 0.429033 12 1 0 -3.127012 -0.838537 -0.029029 13 1 0 -3.206910 0.407709 1.276845 14 6 0 -2.662867 2.144172 -0.153060 15 1 0 -3.127055 3.001972 0.305460 16 1 0 -3.207437 1.755832 -1.000628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423366 0.000000 3 C 2.471079 1.430319 0.000000 4 C 2.881160 2.471077 1.423366 0.000000 5 C 2.454414 2.779166 2.387273 1.373382 0.000000 6 C 1.373372 2.387263 2.779172 2.454420 1.436964 7 H 1.085389 2.181862 3.450813 3.966393 3.452971 8 H 3.966399 3.450841 2.181858 1.085391 2.160201 9 H 3.412418 3.865096 3.390814 2.143026 1.088732 10 H 2.143018 3.390804 3.865115 3.412430 2.169434 11 C 2.619265 1.409221 2.249359 3.576878 4.130939 12 H 3.060421 2.179951 3.196713 4.524754 4.954644 13 H 3.438833 2.186422 2.617919 3.881339 4.609191 14 C 3.576913 2.249231 1.409263 2.619413 3.760898 15 H 4.524619 3.196498 2.179936 3.060434 4.360411 16 H 3.881478 2.617720 2.186410 3.439109 4.443435 6 7 8 9 10 6 C 0.000000 7 H 2.160198 0.000000 8 H 3.452970 5.051609 0.000000 9 H 2.169433 4.321005 2.510554 0.000000 10 H 1.088735 2.510551 4.321003 2.450797 0.000000 11 C 3.760709 2.977598 4.386941 5.212052 4.714021 12 H 4.360425 3.065524 5.373149 6.039985 5.200954 13 H 4.443002 3.854208 4.523321 5.644275 5.422491 14 C 4.131088 4.386883 2.977715 4.714250 5.212251 15 H 4.954578 5.372971 3.065634 5.200961 6.039942 16 H 4.609574 4.523252 3.854354 5.423043 5.644786 11 12 13 14 15 11 C 0.000000 12 H 1.077756 0.000000 13 H 1.079693 1.806881 0.000000 14 C 2.203026 3.021153 2.314285 0.000000 15 H 3.020998 3.855048 2.771311 1.077744 0.000000 16 H 2.314252 2.771502 2.646567 1.079693 1.806984 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701452 1.433953 -0.137862 2 6 0 0.514853 0.714395 0.031867 3 6 0 0.514824 -0.714482 -0.032354 4 6 0 -0.701461 -1.434001 0.137683 5 6 0 -1.869223 -0.712617 0.091697 6 6 0 -1.869221 0.712624 -0.091482 7 1 0 -0.686481 2.512652 -0.257255 8 1 0 -0.686522 -2.512757 0.256574 9 1 0 -2.832581 -1.212253 0.179119 10 1 0 -2.832593 1.212323 -0.178426 11 6 0 1.855583 1.062401 0.291171 12 1 0 2.319926 1.920377 -0.166891 13 1 0 2.399824 0.674131 1.138983 14 6 0 1.855781 -1.062332 -0.290922 15 1 0 2.319969 -1.920132 0.167598 16 1 0 2.400351 -0.673992 -1.138490 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8727885 2.1994461 1.4475902 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.325552182911 2.709778572942 -0.260521424132 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.972931215735 1.350011108486 0.060219902677 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 0.972876522074 -1.350175099096 -0.061140199303 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 -1.325568972880 -2.709869048772 0.260183163154 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.532319395996 -1.346650940715 0.173282217207 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.532315724664 1.346664222646 -0.172875926089 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.297261174807 4.748224263896 -0.486141496315 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 26 - 26 -1.297338272345 -4.748422451846 0.484854592819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.352802146017 -2.290826219927 0.338485855196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.352825006662 2.290958408440 -0.337176274986 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 3.506543707479 2.007647242796 0.550233447838 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 4.384024744114 3.628986946611 -0.315378284043 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 4.535010177221 1.273923318468 2.152365940012 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 3.506918034438 -2.007516232693 -0.549762906031 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 4.384106293684 -3.628523274269 0.316714320419 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 4.536006165163 -1.273659944937 -2.151434305029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.6698070699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\vrt114\University\Year 3\Transition metal comp labs\exercise 3 alternate\28_ts_min_gfprint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.148211944205 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 1.0060 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.82D-01 Max=5.50D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.07D-02 Max=7.66D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.77D-02 Max=1.57D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=2.42D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=5.38D-04 Max=5.86D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=7.76D-05 Max=4.36D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=8.97D-06 Max=4.26D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=1.17D-06 Max=7.34D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 39 RMS=1.58D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 15 RMS=2.38D-08 Max=1.91D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.64D-09 Max=2.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 76.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10364 -1.02483 -0.95888 -0.86522 -0.84912 Alpha occ. eigenvalues -- -0.75493 -0.72135 -0.62533 -0.57927 -0.57432 Alpha occ. eigenvalues -- -0.55803 -0.52560 -0.51340 -0.49161 -0.46156 Alpha occ. eigenvalues -- -0.44853 -0.43457 -0.37046 -0.33890 -0.31208 Alpha virt. eigenvalues -- -0.02350 0.02280 0.03223 0.09687 0.14971 Alpha virt. eigenvalues -- 0.16491 0.17708 0.18151 0.18165 0.19784 Alpha virt. eigenvalues -- 0.20054 0.21471 0.21696 0.22080 0.22231 Alpha virt. eigenvalues -- 0.22759 0.22877 0.22989 0.23377 0.23659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10364 -1.02483 -0.95888 -0.86522 -0.84912 1 1 C 1S 0.29886 0.22168 -0.45790 0.14884 -0.20446 2 1PX 0.03092 -0.13969 0.00007 -0.17911 -0.17860 3 1PY -0.12206 -0.06739 0.01626 -0.00837 0.00307 4 1PZ 0.01646 0.00357 -0.00994 -0.01824 -0.00584 5 2 C 1S 0.44924 -0.19113 -0.25799 -0.20195 -0.19694 6 1PX -0.01533 -0.22807 0.06447 -0.16365 0.22097 7 1PY -0.09860 0.06387 -0.17608 -0.12019 0.01686 8 1PZ -0.00359 -0.01768 0.00504 -0.05388 0.02894 9 3 C 1S 0.44921 -0.19111 0.25804 0.20194 -0.19699 10 1PX -0.01532 -0.22809 -0.06446 0.16371 0.22095 11 1PY 0.09862 -0.06388 -0.17604 -0.12012 -0.01683 12 1PZ 0.00367 0.01763 0.00510 -0.05381 -0.02888 13 4 C 1S 0.29883 0.22169 0.45791 -0.14890 -0.20443 14 1PX 0.03092 -0.13968 -0.00007 0.17906 -0.17864 15 1PY 0.12205 0.06739 0.01627 -0.00836 -0.00306 16 1PZ -0.01646 -0.00355 -0.00995 -0.01826 0.00593 17 5 C 1S 0.26335 0.39542 0.23656 -0.20910 0.32974 18 1PX 0.10423 0.05548 0.10256 -0.03580 -0.18055 19 1PY 0.04251 0.06191 -0.16490 0.13875 0.13540 20 1PZ -0.00827 -0.01002 0.01245 -0.01923 -0.01374 21 6 C 1S 0.26336 0.39541 -0.23655 0.20919 0.32970 22 1PX 0.10424 0.05548 -0.10256 0.03576 -0.18056 23 1PY -0.04251 -0.06192 -0.16490 0.13871 -0.13543 24 1PZ 0.00824 0.01001 0.01248 -0.01924 0.01383 25 7 H 1S 0.08481 0.06778 -0.20155 0.06221 -0.09063 26 8 H 1S 0.08480 0.06778 0.20155 -0.06224 -0.09062 27 9 H 1S 0.07210 0.14411 0.10110 -0.11212 0.20478 28 10 H 1S 0.07210 0.14411 -0.10110 0.11217 0.20476 29 11 C 1S 0.23970 -0.32048 -0.16763 -0.43635 0.26558 30 1PX -0.10628 0.05938 0.07255 0.05367 0.09909 31 1PY -0.06811 0.07248 -0.03517 -0.07402 -0.01485 32 1PZ -0.01986 0.01521 0.01124 -0.01589 0.01834 33 12 H 1S 0.07261 -0.11176 -0.08010 -0.22038 0.13757 34 13 H 1S 0.09617 -0.14458 -0.04893 -0.17827 0.16649 35 14 C 1S 0.23969 -0.32050 0.16764 0.43636 0.26552 36 1PX -0.10628 0.05940 -0.07255 -0.05365 0.09910 37 1PY 0.06810 -0.07248 -0.03516 -0.07401 0.01487 38 1PZ 0.01982 -0.01517 0.01122 -0.01592 -0.01830 39 15 H 1S 0.07261 -0.11178 0.08010 0.22038 0.13753 40 16 H 1S 0.09617 -0.14459 0.04893 0.17828 0.16646 6 7 8 9 10 O O O O O Eigenvalues -- -0.75493 -0.72135 -0.62533 -0.57927 -0.57432 1 1 C 1S 0.29240 -0.11884 -0.03963 -0.03604 -0.17034 2 1PX -0.04435 -0.30726 -0.00396 0.34487 0.01257 3 1PY 0.20176 -0.01185 -0.30008 -0.00715 -0.28103 4 1PZ -0.01736 -0.00584 0.03417 0.02913 0.04740 5 2 C 1S -0.19095 -0.20691 -0.08521 0.07754 0.22363 6 1PX -0.01253 0.13577 -0.20073 -0.11654 0.11344 7 1PY 0.28104 -0.14036 -0.02563 0.29651 0.08829 8 1PZ 0.00209 0.06428 -0.00568 -0.02229 0.02822 9 3 C 1S -0.19087 0.20697 -0.08521 0.07757 -0.22365 10 1PX -0.01254 -0.13579 -0.20069 -0.11647 -0.11346 11 1PY -0.28109 -0.14031 0.02563 -0.29653 0.08814 12 1PZ -0.00203 0.06426 0.00575 0.02247 0.02814 13 4 C 1S 0.29242 0.11876 -0.03966 -0.03610 0.17033 14 1PX -0.04426 0.30729 -0.00398 0.34486 -0.01250 15 1PY -0.20177 -0.01179 0.30010 0.00719 -0.28101 16 1PZ 0.01733 -0.00597 -0.03410 -0.02914 0.04724 17 5 C 1S -0.07915 -0.26689 -0.02500 0.01650 -0.18587 18 1PX 0.10683 0.07849 0.30705 -0.21216 0.12795 19 1PY -0.20566 0.16701 0.18245 0.27001 0.07835 20 1PZ 0.02098 -0.02350 -0.02712 -0.03488 -0.00737 21 6 C 1S -0.07907 0.26690 -0.02504 0.01644 0.18588 22 1PX 0.10682 -0.07851 0.30708 -0.21210 -0.12793 23 1PY 0.20570 0.16695 -0.18249 -0.27002 0.07825 24 1PZ -0.02104 -0.02346 0.02703 0.03503 -0.00725 25 7 H 1S 0.25404 -0.06511 -0.21492 -0.01913 -0.28554 26 8 H 1S 0.25405 0.06503 -0.21494 -0.01919 0.28550 27 9 H 1S -0.03509 -0.21246 -0.24769 0.05243 -0.20022 28 10 H 1S -0.03504 0.21246 -0.24773 0.05235 0.20018 29 11 C 1S 0.20519 0.23576 0.08425 0.02371 -0.02768 30 1PX 0.14479 0.16189 0.25225 -0.05283 -0.29764 31 1PY 0.11720 0.04451 0.08569 0.28131 -0.05038 32 1PZ 0.01807 0.08558 0.06631 -0.12177 -0.11117 33 12 H 1S 0.18718 0.15700 0.14058 0.18296 -0.10027 34 13 H 1S 0.13255 0.18776 0.14221 -0.13194 -0.15864 35 14 C 1S 0.20520 -0.23578 0.08429 0.02373 0.02770 36 1PX 0.14479 -0.16194 0.25231 -0.05286 0.29766 37 1PY -0.11720 0.04451 -0.08572 -0.28146 -0.05038 38 1PZ -0.01794 0.08550 -0.06605 0.12206 -0.11097 39 15 H 1S 0.18719 -0.15701 0.14066 0.18315 0.10028 40 16 H 1S 0.13252 -0.18777 0.14215 -0.13213 0.15860 11 12 13 14 15 O O O O O Eigenvalues -- -0.55803 -0.52560 -0.51340 -0.49161 -0.46156 1 1 C 1S 0.02398 -0.05552 -0.01691 -0.03983 0.01595 2 1PX -0.00032 0.00524 -0.22082 -0.09012 -0.20662 3 1PY -0.05313 0.42662 -0.05514 -0.12893 0.03818 4 1PZ 0.15456 -0.01610 -0.01407 -0.03286 0.30726 5 2 C 1S 0.05273 0.00083 -0.03911 0.07067 -0.04867 6 1PX -0.04650 0.23824 0.29232 -0.11479 0.09983 7 1PY -0.00151 0.01378 0.11741 -0.22465 -0.03334 8 1PZ 0.29575 0.09113 -0.00162 -0.07198 0.22007 9 3 C 1S -0.05282 -0.00087 -0.03907 0.07061 0.04866 10 1PX 0.04663 -0.23811 0.29244 -0.11477 -0.09998 11 1PY -0.00134 0.01372 -0.11743 0.22470 -0.03376 12 1PZ 0.29573 0.09115 0.00164 0.07180 0.21992 13 4 C 1S -0.02396 0.05552 -0.01694 -0.03979 -0.01591 14 1PX 0.00007 -0.00534 -0.22077 -0.09018 0.20681 15 1PY -0.05314 0.42667 0.05499 0.12887 0.03853 16 1PZ 0.15457 -0.01598 0.01422 0.03288 0.30703 17 5 C 1S 0.00839 0.02107 0.05200 -0.03897 0.02427 18 1PX -0.05401 0.26300 0.27386 -0.10337 -0.19480 19 1PY 0.00221 0.02566 0.02750 -0.37682 0.04439 20 1PZ 0.10308 0.00693 -0.00182 0.06777 0.37091 21 6 C 1S -0.00841 -0.02105 0.05199 -0.03893 -0.02433 22 1PX 0.05415 -0.26286 0.27401 -0.10347 0.19483 23 1PY 0.00252 0.02569 -0.02752 0.37684 0.04488 24 1PZ 0.10302 0.00700 0.00176 -0.06776 0.37082 25 7 H 1S -0.03760 0.27801 -0.05163 -0.11785 0.01127 26 8 H 1S 0.03757 -0.27805 -0.05153 -0.11779 -0.01165 27 9 H 1S 0.04277 -0.16613 -0.16286 0.18548 0.16196 28 10 H 1S -0.04273 0.16605 -0.16297 0.18557 -0.16170 29 11 C 1S -0.00777 -0.00377 0.02598 -0.00523 -0.00023 30 1PX -0.06490 -0.22460 -0.27278 0.13472 -0.11014 31 1PY -0.24087 -0.07922 0.13445 0.24379 0.12864 32 1PZ 0.40159 -0.01370 -0.26108 -0.19025 -0.15614 33 12 H 1S -0.27367 -0.11226 0.08351 0.24996 0.09859 34 13 H 1S 0.25498 -0.06874 -0.26641 -0.12415 -0.17914 35 14 C 1S 0.00772 0.00379 0.02597 -0.00523 0.00026 36 1PX 0.06458 0.22450 -0.27308 0.13464 0.11006 37 1PY -0.24064 -0.07920 -0.13430 -0.24371 0.12869 38 1PZ 0.40170 -0.01338 0.26079 0.19032 -0.15635 39 15 H 1S 0.27354 0.11229 0.08332 0.24994 -0.09876 40 16 H 1S -0.25506 0.06859 -0.26634 -0.12415 0.17927 16 17 18 19 20 O O O O O Eigenvalues -- -0.44853 -0.43457 -0.37046 -0.33890 -0.31208 1 1 C 1S -0.02659 0.00402 -0.03503 0.00394 0.03356 2 1PX 0.27319 -0.01541 -0.10059 0.01602 0.04660 3 1PY 0.02596 0.26559 0.15721 -0.00493 -0.00804 4 1PZ 0.23325 -0.16546 0.41527 -0.02526 0.35563 5 2 C 1S 0.00226 -0.00964 0.03772 -0.02780 -0.03961 6 1PX -0.27033 0.00580 -0.01653 -0.11899 -0.02331 7 1PY 0.04789 -0.35011 -0.19182 0.00503 0.07561 8 1PZ 0.06126 -0.13845 0.27270 0.48131 -0.08948 9 3 C 1S -0.00228 -0.00966 0.03780 0.02773 -0.03958 10 1PX 0.27031 0.00587 -0.01657 0.11887 -0.02329 11 1PY 0.04753 0.35016 0.19178 0.00526 -0.07559 12 1PZ 0.06120 0.13876 -0.27283 0.48127 0.08955 13 4 C 1S 0.02663 0.00406 -0.03509 -0.00396 0.03348 14 1PX -0.27306 -0.01536 -0.10071 -0.01603 0.04645 15 1PY 0.02618 -0.26559 -0.15704 -0.00500 0.00811 16 1PZ 0.23321 0.16609 -0.41520 -0.02532 -0.35565 17 5 C 1S -0.02328 0.00261 -0.00297 0.00517 -0.00675 18 1PX 0.30493 0.01236 0.00431 0.00397 -0.01869 19 1PY 0.02730 0.29992 0.02876 -0.05557 -0.04515 20 1PZ 0.25621 0.02487 -0.25490 -0.38940 -0.25219 21 6 C 1S 0.02326 0.00263 -0.00302 -0.00519 -0.00679 22 1PX -0.30486 0.01230 0.00439 -0.00419 -0.01860 23 1PY 0.02756 -0.29980 -0.02873 -0.05559 0.04514 24 1PZ 0.25636 -0.02401 0.25512 -0.38934 0.25215 25 7 H 1S -0.01125 0.24460 0.08426 0.00419 -0.02828 26 8 H 1S 0.01101 0.24463 0.08424 -0.00413 -0.02827 27 9 H 1S -0.23124 -0.12313 -0.03925 -0.00551 0.01439 28 10 H 1S 0.23136 -0.12312 -0.03926 0.00551 0.01439 29 11 C 1S -0.06879 -0.03532 -0.02513 -0.06419 0.02136 30 1PX 0.20453 0.18681 -0.06283 -0.04934 0.17652 31 1PY 0.13281 0.01183 0.24974 0.24370 -0.33016 32 1PZ 0.01793 -0.19463 0.17561 0.04339 -0.37999 33 12 H 1S 0.11065 0.12486 0.07619 0.11636 -0.01006 34 13 H 1S 0.01115 -0.06663 -0.02285 -0.12797 -0.04668 35 14 C 1S 0.06881 -0.03527 -0.02513 0.06417 0.02140 36 1PX -0.20476 0.18669 -0.06265 0.04923 0.17616 37 1PY 0.13280 -0.01150 -0.24982 0.24357 0.33030 38 1PZ 0.01751 0.19461 -0.17560 0.04329 0.38005 39 15 H 1S -0.11082 0.12466 0.07623 -0.11631 -0.01010 40 16 H 1S -0.01104 -0.06645 -0.02286 0.12794 -0.04667 21 22 23 24 25 V V V V V Eigenvalues -- -0.02350 0.02280 0.03223 0.09687 0.14971 1 1 C 1S -0.02326 0.00263 -0.03034 -0.01562 -0.10442 2 1PX -0.01646 0.00369 -0.06236 -0.01047 -0.08769 3 1PY -0.02412 0.01066 0.07346 0.05840 0.19216 4 1PZ -0.33227 0.10080 0.45419 0.39108 -0.06356 5 2 C 1S -0.03307 -0.01924 -0.02292 0.03489 0.04372 6 1PX -0.00544 -0.09324 0.03967 0.08981 0.05880 7 1PY 0.03786 0.00019 0.07020 0.00577 0.48966 8 1PZ -0.08244 0.47144 -0.31076 -0.37926 0.05455 9 3 C 1S 0.03305 -0.01909 0.02300 0.03472 -0.04396 10 1PX 0.00544 -0.09313 -0.03962 0.08971 -0.05915 11 1PY 0.03778 -0.00031 0.07011 -0.00552 0.48978 12 1PZ -0.08248 -0.47129 -0.31096 0.37937 0.05430 13 4 C 1S 0.02320 0.00255 0.03039 -0.01559 0.10450 14 1PX 0.01634 0.00353 0.06249 -0.01051 0.08760 15 1PY -0.02404 -0.01070 0.07331 -0.05819 0.19228 16 1PZ -0.33228 -0.10096 0.45410 -0.39119 -0.06338 17 5 C 1S -0.00240 -0.01192 -0.00759 0.01990 0.03749 18 1PX 0.00029 -0.00197 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0.34715 0.15550 0.21140 -0.07601 -0.03393 39 15 H 1S -0.02141 0.04025 0.02552 -0.03916 0.07791 40 16 H 1S 0.02343 -0.07872 -0.03239 0.07196 -0.04329 26 27 28 29 30 V V V V V Eigenvalues -- 0.16491 0.17708 0.18151 0.18165 0.19784 1 1 C 1S 0.02622 0.00502 -0.12537 -0.15846 -0.22080 2 1PX 0.39141 -0.01818 -0.43910 -0.16947 0.15580 3 1PY -0.03414 0.09100 0.01164 0.17970 0.00571 4 1PZ 0.00188 0.00280 -0.02922 -0.06618 0.01173 5 2 C 1S -0.03756 0.13121 0.32744 0.38113 0.34194 6 1PX 0.37394 -0.17493 -0.26161 0.07100 0.21056 7 1PY -0.07751 -0.27827 0.01780 0.25057 -0.19850 8 1PZ 0.09789 -0.03871 -0.03002 0.07725 0.01168 9 3 C 1S -0.03756 -0.13069 -0.33903 0.37124 -0.34172 10 1PX 0.37395 0.17497 0.25928 0.07897 -0.21045 11 1PY 0.07773 -0.27863 0.02549 -0.24910 -0.19866 12 1PZ -0.09780 -0.03876 -0.02774 -0.07786 0.01146 13 4 C 1S 0.02625 -0.00522 0.13018 -0.15454 0.22083 14 1PX 0.39144 0.01788 0.44413 -0.15578 -0.15588 15 1PY 0.03424 0.09075 0.01715 -0.17927 0.00564 16 1PZ -0.00206 0.00291 -0.03140 0.06515 0.01180 17 5 C 1S 0.07107 0.28586 0.02679 0.11821 -0.19899 18 1PX 0.25290 0.03518 0.18703 0.00281 -0.14496 19 1PY -0.07000 0.48452 -0.19933 -0.06944 0.09069 20 1PZ -0.01388 -0.06776 0.02477 -0.01097 -0.01009 21 6 C 1S 0.07098 -0.28572 -0.03041 0.11762 0.19906 22 1PX 0.25292 -0.03525 -0.18701 -0.00297 0.14486 23 1PY 0.07025 0.48459 -0.20134 0.06275 0.09072 24 1PZ 0.01375 -0.06772 0.02449 0.01185 -0.01013 25 7 H 1S 0.00600 -0.11404 0.11137 -0.06609 0.18303 26 8 H 1S 0.00614 0.11393 -0.10928 -0.06945 -0.18314 27 9 H 1S 0.18051 0.03399 0.06454 -0.14030 0.08530 28 10 H 1S 0.18047 -0.03423 -0.06019 -0.14223 -0.08547 29 11 C 1S -0.11618 0.03036 -0.06565 -0.20703 -0.18809 30 1PX 0.22929 -0.12307 0.00672 0.30328 0.22772 31 1PY 0.04167 -0.05147 -0.01062 0.07380 0.02481 32 1PZ 0.07960 0.01441 -0.02726 -0.04422 0.12570 33 12 H 1S 0.00306 0.09567 0.05312 -0.05466 0.09599 34 13 H 1S -0.08494 0.00039 0.07696 0.09711 -0.05958 35 14 C 1S -0.11613 -0.03061 0.07201 -0.20494 0.18792 36 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0.15251 -0.09591 0.02207 -0.10433 15 1PY -0.20504 -0.14483 0.30903 0.11656 0.20638 16 1PZ 0.02502 0.01719 -0.01768 -0.00262 -0.02974 17 5 C 1S 0.08379 0.36838 -0.16756 -0.09649 -0.04263 18 1PX 0.36538 0.01560 -0.00991 0.07230 0.02105 19 1PY -0.06934 -0.06064 0.09533 -0.07661 0.00820 20 1PZ -0.01050 0.00387 -0.01621 0.00456 0.00050 21 6 C 1S 0.08380 -0.36824 -0.16790 0.09626 -0.04281 22 1PX 0.36542 -0.01568 -0.00985 -0.07227 0.02125 23 1PY 0.06936 -0.06056 -0.09527 -0.07671 -0.00814 24 1PZ 0.01033 0.00383 0.01617 0.00463 -0.00053 25 7 H 1S 0.07132 -0.02401 0.33361 -0.15805 0.34384 26 8 H 1S 0.07126 0.02374 0.33343 0.15891 0.34364 27 9 H 1S 0.22433 -0.29674 0.14922 0.09438 0.04476 28 10 H 1S 0.22433 0.29654 0.14948 -0.09416 0.04502 29 11 C 1S 0.03679 -0.03205 -0.00685 -0.00765 -0.03840 30 1PX -0.16929 0.23370 0.05955 -0.01912 0.06590 31 1PY -0.01015 0.03302 0.21545 -0.32405 -0.21632 32 1PZ -0.10357 0.13334 -0.20528 0.28119 0.24580 33 12 H 1S -0.00409 -0.03353 -0.27142 0.36476 0.26124 34 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0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97513 12 1PZ 0.00000 0.99182 13 4 C 1S 0.00000 0.00000 1.10494 14 1PX 0.00000 0.00000 0.00000 0.97390 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06333 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01305 17 5 C 1S 0.00000 1.10604 18 1PX 0.00000 0.00000 1.04164 19 1PY 0.00000 0.00000 0.00000 0.98995 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00639 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10604 22 1PX 0.00000 1.04164 23 1PY 0.00000 0.00000 0.98994 24 1PZ 0.00000 0.00000 0.00000 1.00640 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84922 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84922 27 9 H 1S 0.00000 0.85649 28 10 H 1S 0.00000 0.00000 0.85649 29 11 C 1S 0.00000 0.00000 0.00000 1.13455 30 1PX 0.00000 0.00000 0.00000 0.00000 1.01717 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.05692 32 1PZ 0.00000 1.09220 33 12 H 1S 0.00000 0.00000 0.85720 34 13 H 1S 0.00000 0.00000 0.00000 0.83906 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.13457 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.01715 37 1PY 0.00000 1.05684 38 1PZ 0.00000 0.00000 1.09218 39 15 H 1S 0.00000 0.00000 0.00000 0.85721 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83907 Gross orbital populations: 1 1 1 C 1S 1.10494 2 1PX 0.97391 3 1PY 1.06333 4 1PZ 1.01304 5 2 C 1S 1.08516 6 1PX 0.94591 7 1PY 0.97511 8 1PZ 0.99178 9 3 C 1S 1.08517 10 1PX 0.94592 11 1PY 0.97513 12 1PZ 0.99182 13 4 C 1S 1.10494 14 1PX 0.97390 15 1PY 1.06333 16 1PZ 1.01305 17 5 C 1S 1.10604 18 1PX 1.04164 19 1PY 0.98995 20 1PZ 1.00639 21 6 C 1S 1.10604 22 1PX 1.04164 23 1PY 0.98994 24 1PZ 1.00640 25 7 H 1S 0.84922 26 8 H 1S 0.84922 27 9 H 1S 0.85649 28 10 H 1S 0.85649 29 11 C 1S 1.13455 30 1PX 1.01717 31 1PY 1.05692 32 1PZ 1.09220 33 12 H 1S 0.85720 34 13 H 1S 0.83906 35 14 C 1S 1.13457 36 1PX 1.01715 37 1PY 1.05684 38 1PZ 1.09218 39 15 H 1S 0.85721 40 16 H 1S 0.83907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155227 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.997948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.998031 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155212 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144015 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144021 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849217 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849220 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856495 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856493 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.300839 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857203 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 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 H 0.839065 0.000000 0.000000 0.000000 14 C 0.000000 4.300737 0.000000 0.000000 15 H 0.000000 0.000000 0.857208 0.000000 16 H 0.000000 0.000000 0.000000 0.839069 Mulliken charges: 1 1 C -0.155227 2 C 0.002052 3 C 0.001969 4 C -0.155212 5 C -0.144015 6 C -0.144021 7 H 0.150783 8 H 0.150780 9 H 0.143505 10 H 0.143507 11 C -0.300839 12 H 0.142797 13 H 0.160935 14 C -0.300737 15 H 0.142792 16 H 0.160931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004444 2 C 0.002052 3 C 0.001969 4 C -0.004432 5 C -0.000510 6 C -0.000514 11 C 0.002893 14 C 0.002986 APT charges: 1 1 C -0.123637 2 C -0.095357 3 C -0.095452 4 C -0.123647 5 C -0.197555 6 C -0.197571 7 H 0.184271 8 H 0.184269 9 H 0.177746 10 H 0.177741 11 C -0.271079 12 H 0.182663 13 H 0.142949 14 C -0.270937 15 H 0.182611 16 H 0.142969 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060635 2 C -0.095357 3 C -0.095452 4 C 0.060623 5 C -0.019809 6 C -0.019830 11 C 0.054533 14 C 0.054642 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5015 Y= 0.0000 Z= 0.0004 Tot= 0.5015 N-N= 1.886698070699D+02 E-N=-3.271892995953D+02 KE=-2.483062780808D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.103645 -1.102203 2 O -1.024826 -1.019205 3 O -0.958879 -0.959695 4 O -0.865216 -0.869215 5 O -0.849125 -0.849430 6 O -0.754925 -0.749544 7 O -0.721345 -0.716579 8 O -0.625332 -0.608200 9 O -0.579270 -0.527426 10 O -0.574322 -0.585711 11 O -0.558025 -0.558587 12 O -0.525599 -0.504054 13 O -0.513400 -0.488095 14 O -0.491614 -0.477649 15 O -0.461564 -0.453707 16 O -0.448532 -0.426015 17 O -0.434573 -0.425043 18 O -0.370462 -0.379406 19 O -0.338899 -0.371405 20 O -0.312078 -0.344145 21 V -0.023500 -0.283968 22 V 0.022802 -0.262674 23 V 0.032227 -0.259512 24 V 0.096870 -0.223595 25 V 0.149713 -0.185734 26 V 0.164911 -0.166164 27 V 0.177082 -0.176111 28 V 0.181509 -0.179942 29 V 0.181650 -0.204277 30 V 0.197839 -0.204623 31 V 0.200536 -0.181754 32 V 0.214709 -0.203826 33 V 0.216962 -0.216178 34 V 0.220797 -0.215279 35 V 0.222307 -0.220602 36 V 0.227593 -0.227674 37 V 0.228774 -0.213352 38 V 0.229888 -0.236675 39 V 0.233770 -0.199990 40 V 0.236587 -0.181987 Total kinetic energy from orbitals=-2.483062780808D+01 Exact polarizability: 107.391 -0.002 99.467 0.000 4.054 21.205 Approx polarizability: 90.634 0.000 84.883 -0.001 1.510 13.722 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 --- -858.0991 -3.1047 -2.1159 -1.6571 0.0140 0.0643 Low frequencies --- 1.3802 194.7810 209.3710 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3117775 2.6865149 9.9287203 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 -- -858.0991 194.7810 209.3709 Red. masses -- 2.2009 2.8269 3.1886 Frc consts -- 0.9548 0.0632 0.0824 IR Inten -- 27.4370 0.1889 3.6808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.01 -0.01 -0.13 0.01 0.00 0.14 2 6 0.08 0.03 0.00 -0.01 0.00 0.04 0.01 0.01 0.19 3 6 0.08 -0.03 0.00 -0.01 0.00 -0.04 -0.01 0.01 0.19 4 6 -0.02 0.00 0.02 0.01 0.01 0.13 -0.01 0.00 0.14 5 6 0.02 -0.03 0.00 0.02 0.01 0.12 -0.01 -0.03 -0.16 6 6 0.02 0.03 0.00 0.02 -0.01 -0.12 0.01 -0.03 -0.16 7 1 0.00 0.00 -0.03 0.02 -0.02 -0.27 0.00 0.01 0.24 8 1 0.00 0.00 0.03 0.02 0.02 0.27 0.00 0.01 0.24 9 1 0.00 0.00 -0.01 0.02 0.04 0.28 -0.02 -0.04 -0.36 10 1 0.00 0.00 0.01 0.02 -0.04 -0.28 0.02 -0.04 -0.37 11 6 -0.08 0.19 0.04 -0.02 -0.08 0.20 0.07 0.02 -0.12 12 1 -0.18 0.36 0.28 0.06 -0.03 0.39 -0.04 0.00 -0.27 13 1 0.20 -0.23 -0.33 -0.13 -0.22 0.22 0.27 0.05 -0.24 14 6 -0.08 -0.19 -0.04 -0.02 0.08 -0.20 -0.07 0.02 -0.12 15 1 -0.18 -0.36 -0.28 0.06 0.03 -0.39 0.05 0.00 -0.27 16 1 0.20 0.23 0.33 -0.13 0.22 -0.22 -0.27 0.05 -0.24 4 5 6 A A A Frequencies -- 383.3375 416.5166 448.7726 Red. masses -- 2.5034 3.0216 2.3267 Frc consts -- 0.2167 0.3089 0.2761 IR Inten -- 8.2530 4.1493 0.2125 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.12 -0.03 0.00 -0.13 -0.01 -0.02 0.11 2 6 0.00 -0.11 0.13 0.05 0.17 0.11 0.00 -0.01 0.11 3 6 0.00 -0.11 0.13 -0.05 0.17 0.11 0.00 0.01 -0.12 4 6 -0.08 -0.06 -0.12 0.03 0.00 -0.13 -0.01 0.02 -0.11 5 6 -0.03 0.05 0.05 -0.01 -0.09 0.05 -0.02 0.02 0.17 6 6 0.03 0.05 0.05 0.01 -0.09 0.05 -0.02 -0.02 -0.17 7 1 0.19 -0.09 -0.41 -0.17 -0.03 -0.44 0.00 -0.01 0.17 8 1 -0.19 -0.09 -0.41 0.17 -0.03 -0.44 0.00 0.01 -0.17 9 1 -0.07 0.11 0.05 0.01 -0.12 0.05 0.00 0.06 0.57 10 1 0.07 0.11 0.05 -0.01 -0.12 0.05 0.00 -0.06 -0.57 11 6 -0.04 0.09 -0.02 0.14 -0.04 0.00 0.02 0.03 -0.04 12 1 -0.28 0.19 -0.09 0.32 -0.20 -0.11 -0.09 0.04 -0.14 13 1 0.16 0.21 -0.10 0.08 -0.07 0.03 0.17 0.07 -0.12 14 6 0.04 0.09 -0.02 -0.14 -0.04 0.00 0.02 -0.02 0.04 15 1 0.28 0.19 -0.09 -0.32 -0.20 -0.11 -0.09 -0.04 0.15 16 1 -0.16 0.21 -0.10 -0.08 -0.07 0.03 0.17 -0.07 0.12 7 8 9 A A A Frequencies -- 537.7842 544.7955 624.0994 Red. masses -- 4.2056 6.0438 1.0918 Frc consts -- 0.7166 1.0569 0.2506 IR Inten -- 4.4805 0.9213 6.3283 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.07 0.04 0.07 0.31 0.02 0.03 -0.02 0.00 2 6 0.18 0.03 -0.12 -0.15 0.01 -0.01 0.01 -0.01 -0.01 3 6 -0.18 0.03 -0.12 -0.15 -0.01 0.01 -0.01 -0.01 -0.01 4 6 -0.14 -0.07 0.04 0.07 -0.31 -0.02 -0.03 -0.02 0.00 5 6 -0.16 -0.12 0.00 0.27 -0.02 0.04 -0.03 -0.01 0.00 6 6 0.16 -0.12 0.00 0.27 0.02 -0.04 0.03 -0.01 0.00 7 1 0.02 -0.05 0.19 0.07 0.30 0.12 0.03 0.00 0.11 8 1 -0.02 -0.05 0.19 0.07 -0.30 -0.12 -0.03 0.00 0.11 9 1 -0.21 0.01 0.02 0.16 0.18 0.09 -0.04 0.03 0.06 10 1 0.21 0.01 0.02 0.16 -0.18 -0.09 0.04 0.03 0.06 11 6 0.12 0.14 0.04 -0.18 -0.01 -0.03 0.01 0.03 0.01 12 1 0.02 0.35 0.33 -0.21 -0.03 -0.11 0.13 -0.24 -0.38 13 1 0.18 -0.02 -0.08 -0.18 0.07 0.00 -0.19 0.37 0.28 14 6 -0.12 0.14 0.04 -0.18 0.01 0.03 -0.01 0.03 0.01 15 1 -0.02 0.35 0.33 -0.21 0.03 0.10 -0.13 -0.24 -0.38 16 1 -0.18 -0.02 -0.08 -0.18 -0.07 0.00 0.19 0.37 0.28 10 11 12 A A A Frequencies -- 656.5025 690.9756 796.9621 Red. masses -- 2.5156 1.5879 1.2512 Frc consts -- 0.6388 0.4467 0.4682 IR Inten -- 2.8314 0.3099 69.5429 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.07 0.04 -0.04 -0.01 0.01 0.03 0.06 2 6 -0.04 -0.02 0.23 0.00 -0.02 0.04 -0.01 -0.01 -0.03 3 6 -0.04 0.02 -0.23 0.00 0.02 -0.04 0.01 -0.01 -0.03 4 6 0.01 -0.01 0.07 0.04 0.04 0.01 -0.01 0.03 0.06 5 6 0.01 -0.02 -0.07 0.01 0.02 -0.01 -0.04 -0.01 0.06 6 6 0.01 0.02 0.07 0.01 -0.02 0.01 0.04 -0.01 0.06 7 1 0.06 -0.04 -0.42 0.05 -0.04 -0.03 0.02 -0.02 -0.35 8 1 0.06 0.04 0.42 0.05 0.04 0.03 -0.02 -0.02 -0.35 9 1 0.00 -0.02 -0.19 0.03 -0.03 -0.04 -0.06 -0.08 -0.58 10 1 0.00 0.02 0.19 0.03 0.03 0.04 0.06 -0.08 -0.58 11 6 0.01 -0.04 -0.02 -0.02 0.12 0.07 -0.02 0.00 -0.02 12 1 -0.22 0.01 -0.17 -0.08 0.01 -0.21 0.03 -0.02 0.01 13 1 0.31 0.01 -0.20 -0.21 0.50 0.34 -0.13 0.02 0.07 14 6 0.01 0.04 0.02 -0.02 -0.12 -0.07 0.02 0.00 -0.02 15 1 -0.22 -0.01 0.17 -0.08 -0.01 0.21 -0.03 -0.02 0.01 16 1 0.31 -0.01 0.20 -0.21 -0.50 -0.34 0.13 0.02 0.07 13 14 15 A A A Frequencies -- 827.5122 886.1381 927.0864 Red. masses -- 5.2062 1.3860 2.2514 Frc consts -- 2.1005 0.6412 1.1401 IR Inten -- 3.0602 0.0001 0.1613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.20 0.05 -0.03 0.05 0.08 -0.09 0.13 -0.06 2 6 0.12 -0.03 -0.06 0.01 0.02 -0.02 0.02 0.07 0.06 3 6 -0.12 -0.03 -0.06 0.01 -0.02 0.02 0.02 -0.07 -0.06 4 6 0.06 -0.20 0.05 -0.03 -0.05 -0.08 -0.09 -0.13 0.06 5 6 0.27 0.16 0.00 -0.01 -0.02 -0.06 -0.03 -0.02 0.04 6 6 -0.27 0.16 0.00 -0.01 0.02 0.06 -0.03 0.02 -0.04 7 1 0.13 -0.21 -0.15 -0.02 -0.03 -0.57 -0.25 0.15 0.19 8 1 -0.13 -0.21 -0.15 -0.02 0.03 0.57 -0.25 -0.15 -0.19 9 1 0.28 0.03 -0.25 -0.02 0.07 0.31 -0.12 0.09 -0.21 10 1 -0.28 0.03 -0.25 -0.02 -0.07 -0.31 -0.12 -0.09 0.21 11 6 0.15 0.08 0.03 0.02 0.04 -0.01 0.09 0.09 0.04 12 1 0.24 0.04 0.05 0.19 -0.04 0.04 0.42 -0.22 -0.16 13 1 0.06 0.10 0.10 -0.11 -0.02 0.06 0.04 -0.03 0.02 14 6 -0.15 0.08 0.03 0.02 -0.04 0.01 0.09 -0.09 -0.04 15 1 -0.24 0.04 0.05 0.19 0.04 -0.04 0.42 0.22 0.16 16 1 -0.06 0.10 0.10 -0.11 0.02 -0.06 0.04 0.03 -0.02 16 17 18 A A A Frequencies -- 941.6866 968.4371 976.2725 Red. masses -- 1.3752 1.4897 1.6168 Frc consts -- 0.7185 0.8232 0.9079 IR Inten -- 16.9664 42.6043 0.0701 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.08 0.01 -0.03 -0.09 -0.02 0.02 -0.07 2 6 -0.01 0.00 0.03 -0.01 0.00 0.06 0.01 0.00 -0.04 3 6 0.01 0.00 0.03 0.01 0.00 0.06 0.01 0.00 0.04 4 6 -0.01 -0.01 0.08 -0.01 -0.03 -0.09 -0.02 -0.02 0.07 5 6 -0.01 -0.01 -0.06 0.00 0.01 0.05 -0.01 -0.03 -0.12 6 6 0.01 -0.01 -0.06 0.00 0.01 0.05 -0.01 0.03 0.12 7 1 0.06 -0.05 -0.34 0.02 0.03 0.42 -0.04 0.05 0.25 8 1 -0.06 -0.05 -0.34 -0.02 0.03 0.42 -0.04 -0.05 -0.25 9 1 -0.01 0.07 0.34 -0.02 0.00 -0.23 -0.01 0.08 0.52 10 1 0.01 0.07 0.34 0.02 0.00 -0.23 -0.01 -0.08 -0.52 11 6 0.00 0.01 -0.08 0.00 0.01 -0.08 0.01 -0.02 0.07 12 1 0.16 0.08 0.26 0.18 0.09 0.29 -0.13 -0.06 -0.21 13 1 -0.34 -0.01 0.16 -0.33 -0.05 0.14 0.24 0.08 -0.06 14 6 0.00 0.01 -0.08 0.00 0.01 -0.08 0.01 0.02 -0.07 15 1 -0.16 0.08 0.26 -0.18 0.09 0.29 -0.13 0.06 0.21 16 1 0.34 -0.01 0.16 0.33 -0.05 0.14 0.24 -0.08 0.06 19 20 21 A A A Frequencies -- 987.8776 991.9764 1000.1999 Red. masses -- 1.7202 1.3902 1.3613 Frc consts -- 0.9891 0.8060 0.8024 IR Inten -- 5.1126 25.0682 10.9533 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.05 -0.03 0.05 -0.04 -0.02 0.04 -0.01 2 6 -0.03 0.00 0.09 0.00 0.01 0.03 0.02 0.00 0.00 3 6 -0.03 0.00 -0.09 0.00 -0.01 -0.03 -0.02 0.00 0.00 4 6 0.04 0.06 0.05 -0.03 -0.05 0.04 0.02 0.04 -0.01 5 6 0.02 0.01 -0.07 -0.02 -0.01 -0.02 0.01 0.00 0.00 6 6 0.02 -0.01 0.07 -0.02 0.01 0.02 -0.01 0.00 0.00 7 1 0.07 -0.03 0.23 -0.08 0.06 0.11 -0.09 0.03 0.00 8 1 0.07 0.03 -0.24 -0.08 -0.06 -0.11 0.09 0.03 0.00 9 1 0.07 -0.02 0.24 -0.05 0.06 0.09 0.05 -0.07 -0.01 10 1 0.07 0.02 -0.24 -0.05 -0.06 -0.09 -0.05 -0.08 -0.01 11 6 -0.05 0.05 -0.08 0.07 -0.02 -0.07 0.07 -0.09 -0.02 12 1 0.37 -0.12 0.11 -0.16 0.37 0.42 -0.37 0.27 0.15 13 1 -0.34 -0.27 0.01 -0.14 0.24 0.19 0.01 0.43 0.22 14 6 -0.05 -0.05 0.08 0.07 0.02 0.07 -0.07 -0.09 -0.02 15 1 0.37 0.12 -0.11 -0.16 -0.37 -0.42 0.37 0.27 0.15 16 1 -0.34 0.27 -0.01 -0.14 -0.24 -0.19 -0.01 0.43 0.22 22 23 24 A A A Frequencies -- 1082.3765 1156.0501 1190.3853 Red. masses -- 1.6438 1.3268 1.0930 Frc consts -- 1.1347 1.0447 0.9126 IR Inten -- 2.1046 6.5470 0.0907 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.01 0.01 -0.09 0.01 -0.03 -0.03 0.00 2 6 0.01 -0.04 0.00 -0.01 0.06 0.00 0.01 -0.03 0.00 3 6 0.01 0.04 0.00 0.01 0.06 0.00 0.01 0.03 0.00 4 6 0.01 -0.06 0.01 -0.01 -0.09 0.01 -0.03 0.03 0.00 5 6 -0.08 -0.13 0.03 -0.01 0.02 0.00 0.03 0.02 0.00 6 6 -0.08 0.13 -0.03 0.01 0.02 0.00 0.03 -0.02 0.00 7 1 0.65 0.06 0.05 -0.39 -0.07 -0.02 0.24 -0.03 0.02 8 1 0.65 -0.06 -0.05 0.39 -0.07 -0.02 0.24 0.03 -0.02 9 1 -0.03 -0.19 0.00 -0.25 0.49 -0.06 -0.28 0.59 -0.07 10 1 -0.03 0.19 0.00 0.25 0.49 -0.06 -0.28 -0.59 0.07 11 6 0.01 0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 12 1 0.06 -0.02 0.00 -0.15 0.01 -0.05 0.02 -0.01 0.00 13 1 -0.03 -0.01 0.02 -0.04 -0.01 0.00 -0.01 -0.01 0.00 14 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 15 1 0.06 0.02 0.00 0.15 0.01 -0.05 0.02 0.01 0.00 16 1 -0.03 0.01 -0.02 0.04 -0.01 0.00 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1228.9315 1300.7469 1324.3507 Red. masses -- 1.4347 1.2493 1.1786 Frc consts -- 1.2767 1.2453 1.2180 IR Inten -- 0.1878 6.2155 45.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.01 0.07 -0.03 0.01 0.01 0.00 0.00 2 6 0.01 -0.11 0.01 0.04 0.04 0.01 0.05 0.00 0.01 3 6 -0.01 -0.11 0.01 -0.04 0.04 0.01 0.05 0.00 -0.01 4 6 0.00 0.05 -0.01 -0.07 -0.03 0.01 0.01 0.00 0.00 5 6 -0.01 0.03 0.00 0.00 0.04 -0.01 -0.01 -0.06 0.01 6 6 0.01 0.03 0.00 0.00 0.04 -0.01 -0.01 0.06 -0.01 7 1 -0.65 0.05 -0.04 -0.18 -0.02 0.00 -0.16 0.01 0.00 8 1 0.65 0.05 -0.04 0.18 -0.02 0.00 -0.16 -0.01 0.00 9 1 0.05 -0.07 0.01 0.19 -0.34 0.04 -0.06 0.05 -0.01 10 1 -0.05 -0.07 0.01 -0.19 -0.34 0.04 -0.06 -0.05 0.01 11 6 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 12 1 0.20 -0.03 0.07 -0.31 0.04 -0.21 -0.35 0.04 -0.28 13 1 0.05 0.02 -0.01 -0.29 -0.28 0.05 -0.37 -0.34 0.10 14 6 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.00 0.00 15 1 -0.20 -0.03 0.07 0.31 0.04 -0.21 -0.35 -0.04 0.28 16 1 -0.05 0.02 -0.01 0.29 -0.28 0.05 -0.37 0.33 -0.11 28 29 30 A A A Frequencies -- 1361.0315 1370.7612 1422.7672 Red. masses -- 1.7454 2.5587 5.8727 Frc consts -- 1.9049 2.8326 7.0041 IR Inten -- 1.8960 1.4997 1.2001 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.01 -0.02 0.04 -0.01 0.30 0.04 0.01 2 6 0.00 0.07 0.00 -0.08 0.07 -0.02 0.01 0.29 0.01 3 6 0.00 0.07 0.00 -0.08 -0.07 0.02 0.01 -0.29 -0.01 4 6 -0.08 -0.06 0.01 -0.02 -0.04 0.01 0.30 -0.04 -0.01 5 6 -0.02 0.05 -0.01 -0.02 0.20 -0.03 -0.20 0.01 0.00 6 6 0.02 0.05 -0.01 -0.02 -0.20 0.03 -0.20 -0.01 0.00 7 1 -0.10 -0.05 -0.01 0.45 0.02 0.01 -0.01 0.07 -0.03 8 1 0.11 -0.05 -0.01 0.45 -0.02 -0.01 -0.01 -0.07 0.03 9 1 0.15 -0.30 0.03 0.12 -0.12 0.02 -0.36 0.35 -0.02 10 1 -0.15 -0.30 0.03 0.12 0.12 -0.02 -0.36 -0.35 0.02 11 6 -0.11 -0.05 -0.02 0.11 0.05 0.03 -0.08 -0.03 -0.01 12 1 0.26 -0.09 0.23 -0.24 0.15 -0.14 -0.05 0.01 0.03 13 1 0.28 0.35 -0.10 -0.10 -0.29 0.00 0.06 0.13 -0.04 14 6 0.11 -0.05 -0.02 0.11 -0.05 -0.03 -0.08 0.03 0.01 15 1 -0.26 -0.09 0.23 -0.24 -0.15 0.14 -0.05 -0.01 -0.03 16 1 -0.28 0.35 -0.10 -0.10 0.29 0.01 0.06 -0.13 0.04 31 32 33 A A A Frequencies -- 1454.9203 1590.2259 1637.7758 Red. masses -- 4.8048 8.0448 10.1173 Frc consts -- 5.9924 11.9862 15.9891 IR Inten -- 0.1063 0.4912 2.7773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.05 0.01 0.05 0.18 -0.02 0.03 0.23 -0.03 2 6 0.19 0.25 0.05 0.39 -0.02 0.06 0.34 -0.27 0.06 3 6 0.19 -0.25 -0.05 -0.39 -0.02 0.06 0.34 0.27 -0.06 4 6 -0.20 0.05 -0.01 -0.05 0.18 -0.02 0.03 -0.23 0.03 5 6 0.09 0.01 0.00 0.23 -0.15 0.01 -0.18 0.31 -0.03 6 6 0.09 -0.01 0.00 -0.23 -0.15 0.01 -0.18 -0.31 0.03 7 1 0.40 -0.04 0.05 0.02 0.15 -0.01 -0.01 0.16 -0.01 8 1 0.40 0.04 -0.05 -0.02 0.15 -0.01 -0.01 -0.16 0.01 9 1 0.16 -0.14 0.02 -0.05 0.34 -0.05 -0.03 -0.09 0.02 10 1 0.16 0.14 -0.02 0.05 0.34 -0.05 -0.03 0.09 -0.02 11 6 -0.11 -0.10 -0.03 -0.23 -0.04 -0.04 -0.18 -0.06 -0.05 12 1 -0.09 -0.10 -0.09 0.02 -0.13 0.01 0.05 -0.17 0.01 13 1 -0.12 0.24 0.14 -0.10 0.08 -0.04 -0.13 0.02 0.01 14 6 -0.11 0.10 0.03 0.23 -0.04 -0.04 -0.18 0.06 0.05 15 1 -0.09 0.10 0.09 -0.02 -0.13 0.01 0.04 0.17 -0.01 16 1 -0.12 -0.24 -0.14 0.10 0.08 -0.04 -0.13 -0.02 -0.01 34 35 36 A A A Frequencies -- 1674.7170 2714.8991 2716.9302 Red. masses -- 10.3486 1.0961 1.0974 Frc consts -- 17.1008 4.7600 4.7727 IR Inten -- 2.8154 105.2814 7.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.44 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.44 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.31 -0.18 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.31 -0.18 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.10 -0.03 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.11 0.10 -0.03 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.03 0.20 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 0.20 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.10 0.02 0.02 -0.01 0.04 -0.05 0.00 -0.04 0.05 12 1 0.01 0.07 0.03 -0.21 -0.34 0.17 0.22 0.35 -0.18 13 1 0.07 -0.03 -0.01 0.31 -0.18 0.44 -0.29 0.16 -0.41 14 6 -0.10 0.02 0.02 0.01 0.04 -0.05 0.01 0.04 -0.05 15 1 -0.01 0.07 0.03 0.20 -0.33 0.17 0.22 -0.36 0.18 16 1 -0.07 -0.03 -0.01 -0.30 -0.17 0.43 -0.30 -0.17 0.42 37 38 39 A A A Frequencies -- 2748.6889 2756.2100 2760.6074 Red. masses -- 1.0691 1.0702 1.0521 Frc consts -- 4.7591 4.7900 4.7243 IR Inten -- 7.8803 120.9171 106.7944 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 0.00 0.03 0.00 0.00 0.02 0.00 5 6 -0.04 -0.02 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 6 6 0.04 -0.02 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 7 1 0.00 -0.24 0.03 0.01 0.40 -0.04 0.00 -0.22 0.02 8 1 0.00 -0.24 0.03 0.01 -0.40 0.04 0.00 -0.22 0.02 9 1 0.58 0.30 -0.05 0.51 0.27 -0.05 -0.01 0.00 0.00 10 1 -0.59 0.30 -0.05 0.51 -0.27 0.05 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 12 1 -0.03 -0.05 0.03 0.01 0.01 -0.01 0.23 0.42 -0.23 13 1 -0.02 0.01 -0.03 0.00 0.00 0.00 0.20 -0.15 0.33 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 15 1 0.03 -0.05 0.03 0.01 -0.01 0.01 -0.23 0.42 -0.23 16 1 0.02 0.01 -0.03 0.00 0.00 0.00 -0.20 -0.15 0.33 40 41 42 A A A Frequencies -- 2763.5175 2767.9454 2775.4049 Red. masses -- 1.0717 1.0702 1.0558 Frc consts -- 4.8224 4.8310 4.7917 IR Inten -- 330.3514 175.1655 45.1882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 0.00 -0.04 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.05 0.01 0.00 0.04 0.00 0.00 -0.02 0.00 5 6 -0.02 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 6 6 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 7 1 0.01 0.62 -0.07 0.01 0.50 -0.06 0.00 -0.29 0.03 8 1 -0.01 0.62 -0.07 0.01 -0.50 0.06 0.00 0.29 -0.03 9 1 0.22 0.11 -0.02 -0.30 -0.15 0.03 0.19 0.10 -0.02 10 1 -0.22 0.11 -0.02 -0.30 0.15 -0.03 0.19 -0.10 0.02 11 6 -0.01 -0.01 0.00 0.02 0.01 0.01 0.03 0.02 0.01 12 1 0.08 0.14 -0.07 -0.12 -0.22 0.12 -0.20 -0.36 0.20 13 1 0.06 -0.05 0.10 -0.12 0.09 -0.19 -0.20 0.14 -0.31 14 6 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.03 -0.02 -0.01 15 1 -0.08 0.14 -0.07 -0.12 0.22 -0.12 -0.20 0.36 -0.20 16 1 -0.06 -0.05 0.10 -0.12 -0.09 0.19 -0.20 -0.14 0.31 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 466.00561 820.543501246.72108 X 1.00000 0.00000 0.00000 Y 0.00000 0.99998 -0.00691 Z 0.00000 0.00691 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.18586 0.10556 0.06947 Rotational constants (GHZ): 3.87279 2.19945 1.44759 1 imaginary frequencies ignored. Zero-point vibrational energy 321857.2 (Joules/Mol) 76.92572 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.25 301.24 551.54 599.27 645.68 (Kelvin) 773.75 783.84 897.94 944.56 994.16 1146.65 1190.60 1274.95 1333.87 1354.88 1393.36 1404.64 1421.33 1427.23 1439.06 1557.30 1663.30 1712.70 1768.16 1871.48 1905.44 1958.22 1972.22 2047.04 2093.30 2287.98 2356.39 2409.54 3906.13 3909.05 3954.75 3965.57 3971.89 3976.08 3982.45 3993.18 Zero-point correction= 0.122589 (Hartree/Particle) Thermal correction to Energy= 0.128843 Thermal correction to Enthalpy= 0.129787 Thermal correction to Gibbs Free Energy= 0.092587 Sum of electronic and zero-point Energies= 0.270801 Sum of electronic and thermal Energies= 0.277055 Sum of electronic and thermal Enthalpies= 0.277999 Sum of electronic and thermal Free Energies= 0.240799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.850 25.442 78.294 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.658 Vibrational 79.073 19.481 10.800 Vibration 1 0.635 1.847 2.182 Vibration 2 0.642 1.826 2.049 Vibration 3 0.753 1.506 1.026 Vibration 4 0.780 1.434 0.904 Vibration 5 0.808 1.364 0.799 Vibration 6 0.893 1.166 0.570 Vibration 7 0.900 1.151 0.555 Q Log10(Q) Ln(Q) Total Bot 0.258873D-42 -42.586913 -98.059990 Total V=0 0.630911D+14 13.799968 31.775601 Vib (Bot) 0.251023D-55 -55.600287 -128.024393 Vib (Bot) 1 0.102571D+01 0.011024 0.025383 Vib (Bot) 2 0.948873D+00 -0.022792 -0.052481 Vib (Bot) 3 0.470558D+00 -0.327387 -0.753836 Vib (Bot) 4 0.422686D+00 -0.373982 -0.861126 Vib (Bot) 5 0.382506D+00 -0.417362 -0.961012 Vib (Bot) 6 0.295224D+00 -0.529848 -1.220021 Vib (Bot) 7 0.289495D+00 -0.538359 -1.239618 Vib (V=0) 0.611778D+01 0.786594 1.811198 Vib (V=0) 1 0.164109D+01 0.215131 0.495358 Vib (V=0) 2 0.157255D+01 0.196604 0.452697 Vib (V=0) 3 0.118660D+01 0.074306 0.171095 Vib (V=0) 4 0.115472D+01 0.062478 0.143861 Vib (V=0) 5 0.112953D+01 0.052899 0.121803 Vib (V=0) 6 0.108065D+01 0.033686 0.077565 Vib (V=0) 7 0.107776D+01 0.032522 0.074885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.247160D+06 5.392977 12.417789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094953 0.000034436 -0.000007473 2 6 0.000067147 0.000000992 -0.000006301 3 6 0.000008376 -0.000007805 0.000049277 4 6 0.000093710 -0.000039648 -0.000048260 5 6 -0.000074487 0.000046673 0.000019991 6 6 -0.000065996 -0.000043967 -0.000004817 7 1 0.000005576 -0.000000627 0.000010448 8 1 0.000004318 -0.000002755 0.000010533 9 1 -0.000003410 0.000005483 -0.000009442 10 1 -0.000004301 -0.000003772 0.000001578 11 6 -0.000073035 0.000009274 -0.000019667 12 1 -0.000006877 -0.000001950 -0.000001850 13 1 0.000001089 -0.000001513 0.000017321 14 6 -0.000029761 -0.000015304 0.000013401 15 1 -0.000013459 0.000006248 -0.000004815 16 1 -0.000003844 0.000014233 -0.000019925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094953 RMS 0.000033308 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086056 RMS 0.000019903 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 --- -0.33279 0.00821 0.01121 0.01332 0.01471 Eigenvalues --- 0.02000 0.02379 0.02744 0.02922 0.03178 Eigenvalues --- 0.03342 0.04046 0.04360 0.08689 0.08709 Eigenvalues --- 0.09569 0.10213 0.10384 0.10499 0.10691 Eigenvalues --- 0.11024 0.12499 0.12902 0.15171 0.15310 Eigenvalues --- 0.19894 0.25980 0.26437 0.26491 0.26534 Eigenvalues --- 0.27275 0.27535 0.27882 0.28159 0.31611 Eigenvalues --- 0.36225 0.44999 0.46028 0.58352 0.60090 Eigenvalues --- 0.65888 0.71407 Eigenvalue 1 is -3.33D-01 should be greater than 0.000000 Eigenvector: A8 A6 A9 A5 D22 1 0.40474 0.40470 -0.32439 -0.32431 0.23643 D16 R4 R7 R5 D14 1 0.23643 0.23605 -0.21455 -0.21446 0.20570 Angle between quadratic step and forces= 70.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032042 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68977 0.00003 0.00000 0.00009 0.00009 2.68986 R2 2.59530 -0.00008 0.00000 -0.00017 -0.00017 2.59512 R3 2.05109 0.00000 0.00000 0.00001 0.00001 2.05110 R4 2.70291 -0.00001 0.00000 -0.00006 -0.00006 2.70285 R5 2.66304 0.00007 0.00000 0.00015 0.00015 2.66319 R6 2.68977 0.00001 0.00000 0.00009 0.00009 2.68986 R7 2.66312 0.00005 0.00000 0.00007 0.00007 2.66319 R8 2.59532 -0.00009 0.00000 -0.00019 -0.00019 2.59512 R9 2.05109 0.00000 0.00000 0.00001 0.00001 2.05110 R10 2.71547 0.00001 0.00000 0.00008 0.00008 2.71555 R11 2.05741 0.00000 0.00000 0.00001 0.00001 2.05742 R12 2.05741 0.00000 0.00000 0.00000 0.00000 2.05742 R13 2.03666 0.00001 0.00000 0.00000 0.00000 2.03666 R14 2.04032 0.00001 0.00000 0.00005 0.00005 2.04037 R15 2.03664 0.00001 0.00000 0.00002 0.00002 2.03666 R16 2.04032 0.00001 0.00000 0.00005 0.00005 2.04037 A1 2.04548 0.00000 0.00000 0.00005 0.00005 2.04552 A2 2.09873 0.00001 0.00000 -0.00005 -0.00005 2.09868 A3 2.13818 0.00000 0.00000 0.00000 0.00000 2.13818 A4 2.09399 0.00000 0.00000 0.00002 0.00002 2.09401 A5 2.36043 0.00004 0.00000 0.00012 0.00012 2.36055 A6 1.82862 -0.00003 0.00000 -0.00014 -0.00014 1.82849 A7 2.09399 -0.00001 0.00000 0.00002 0.00002 2.09401 A8 1.82844 0.00000 0.00000 0.00005 0.00005 1.82849 A9 2.36063 0.00001 0.00000 -0.00009 -0.00009 2.36055 A10 2.04548 0.00000 0.00000 0.00004 0.00004 2.04552 A11 2.09872 0.00000 0.00000 -0.00004 -0.00004 2.09868 A12 2.13817 -0.00001 0.00000 0.00001 0.00001 2.13818 A13 2.12380 0.00001 0.00000 0.00001 0.00001 2.12381 A14 2.10439 -0.00001 0.00000 0.00000 0.00000 2.10439 A15 2.05489 0.00000 0.00000 -0.00002 -0.00002 2.05488 A16 2.12380 0.00001 0.00000 0.00001 0.00001 2.12381 A17 2.10438 -0.00001 0.00000 0.00000 0.00000 2.10439 A18 2.05489 0.00000 0.00000 -0.00001 -0.00001 2.05488 A19 2.12738 0.00001 0.00000 0.00006 0.00006 2.12744 A20 2.13560 -0.00001 0.00000 -0.00010 -0.00010 2.13551 A21 1.98541 0.00000 0.00000 0.00003 0.00003 1.98544 A22 2.12731 0.00001 0.00000 0.00013 0.00013 2.12744 A23 2.13552 0.00000 0.00000 -0.00001 -0.00001 2.13551 A24 1.98561 -0.00001 0.00000 -0.00017 -0.00017 1.98544 D1 0.22191 0.00000 0.00000 -0.00044 -0.00044 0.22147 D2 -2.89890 0.00000 0.00000 -0.00059 -0.00059 -2.89949 D3 -2.96156 -0.00001 0.00000 -0.00061 -0.00061 -2.96217 D4 0.20082 -0.00001 0.00000 -0.00076 -0.00076 0.20006 D5 -0.02270 0.00000 0.00000 0.00001 0.00001 -0.02268 D6 3.10251 0.00000 0.00000 -0.00001 -0.00001 3.10250 D7 -3.12139 0.00000 0.00000 0.00019 0.00019 -3.12121 D8 0.00381 0.00000 0.00000 0.00017 0.00017 0.00398 D9 -0.32918 0.00001 0.00000 0.00064 0.00064 -0.32854 D10 2.79808 0.00000 0.00000 -0.00006 -0.00006 2.79803 D11 2.79728 0.00001 0.00000 0.00075 0.00075 2.79803 D12 -0.35864 0.00000 0.00000 0.00005 0.00005 -0.35859 D13 -0.69258 0.00000 0.00000 0.00013 0.00013 -0.69245 D14 2.15110 -0.00001 0.00000 0.00009 0.00009 2.15119 D15 2.46764 0.00000 0.00000 0.00000 0.00000 2.46763 D16 -0.97187 -0.00001 0.00000 -0.00005 -0.00005 -0.97191 D17 0.22183 -0.00001 0.00000 -0.00036 -0.00036 0.22147 D18 -2.96210 0.00000 0.00000 -0.00008 -0.00008 -2.96217 D19 -2.90009 0.00000 0.00000 0.00060 0.00060 -2.89949 D20 0.19918 0.00001 0.00000 0.00088 0.00088 0.20006 D21 2.46736 0.00001 0.00000 0.00027 0.00027 2.46763 D22 -0.97197 -0.00001 0.00000 0.00005 0.00005 -0.97191 D23 -0.69186 0.00000 0.00000 -0.00059 -0.00059 -0.69245 D24 2.15200 -0.00002 0.00000 -0.00081 -0.00081 2.15119 D25 -0.02262 0.00000 0.00000 -0.00007 -0.00007 -0.02268 D26 3.10275 0.00000 0.00000 -0.00026 -0.00026 3.10250 D27 -3.12085 0.00000 0.00000 -0.00036 -0.00036 -3.12121 D28 0.00452 -0.00001 0.00000 -0.00055 -0.00055 0.00398 D29 -0.07900 0.00000 0.00000 0.00025 0.00025 -0.07875 D30 3.07854 0.00000 0.00000 0.00027 0.00027 3.07881 D31 3.07838 0.00000 0.00000 0.00043 0.00043 3.07881 D32 -0.04728 0.00000 0.00000 0.00046 0.00046 -0.04682 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-7.562604D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4234 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3734 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4303 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4092 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4234 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4093 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3734 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,6) 1.437 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0778 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0797 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0777 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1971 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2482 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.5089 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.977 -DE/DX = 0.0 ! ! A5 A(1,2,11) 135.2428 -DE/DX = 0.0 ! ! A6 A(3,2,11) 104.7725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9768 -DE/DX = 0.0 ! ! A8 A(2,3,14) 104.7618 -DE/DX = 0.0 ! ! A9 A(4,3,14) 135.2544 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1972 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.2477 -DE/DX = 0.0 ! ! A12 A(5,4,8) 122.5083 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6846 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.5725 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.7367 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.6848 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.5723 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.7365 -DE/DX = 0.0 ! ! A19 A(2,11,12) 121.8899 -DE/DX = 0.0 ! ! A20 A(2,11,13) 122.3611 -DE/DX = 0.0 ! ! A21 A(12,11,13) 113.7558 -DE/DX = 0.0 ! ! A22 A(3,14,15) 121.8857 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.3561 -DE/DX = 0.0 ! ! A24 A(15,14,16) 113.7668 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 12.7144 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -166.0947 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.6849 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 11.506 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.3006 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 177.7605 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -178.8427 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.2183 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -18.8607 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 160.3184 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 160.2721 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) -20.5487 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -39.6817 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 123.2492 -DE/DX = 0.0 ! ! D15 D(3,2,11,12) 141.3851 -DE/DX = 0.0 ! ! D16 D(3,2,11,13) -55.6839 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 12.7097 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -169.7156 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) -166.1627 -DE/DX = 0.0 ! ! D20 D(14,3,4,8) 11.4119 -DE/DX = 0.0 ! ! D21 D(2,3,14,15) 141.3694 -DE/DX = 0.0 ! ! D22 D(2,3,14,16) -55.6896 -DE/DX = 0.0 ! ! D23 D(4,3,14,15) -39.6406 -DE/DX = 0.0 ! ! D24 D(4,3,14,16) 123.3003 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -1.2959 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 177.7746 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -178.8114 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.2591 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -4.5263 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 176.3871 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 176.3779 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -2.7087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C8H8|VRT114|28-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.1056338,-0.35211267,0.|C,-1.3219388,0.3674453 3,0.169729|C,-1.3219098,1.79632233,0.105508|C,-0.1056248,2.51584133,0. 275545|C,1.0621372,1.79445733,0.229559|C,1.0621352,0.36921633,0.04638| H,-0.1206048,-1.43081167,-0.119393|H,-0.1205638,3.59459733,0.394436|H, 2.0254952,2.29409333,0.316981|H,2.0255072,-0.13048267,-0.040564|C,-2.6 626688,0.01943933,0.429033|H,-3.1270118,-0.83853667,-0.029029|H,-3.206 9098,0.40770933,1.276845|C,-2.6628668,2.14417233,-0.15306|H,-3.1270548 ,3.00197233,0.30546|H,-3.2074368,1.75583233,-1.000628||Version=EM64W-G 09RevD.01|State=1-A|HF=0.1482119|RMSD=1.493e-009|RMSF=3.331e-005|ZeroP 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 16:09:21 2016.