Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7344. 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 19-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6 _redo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28346 0.73083 -0.00002 C 1.28349 -0.73078 0.00007 C 0.13361 -1.42108 0. C 0.13355 1.42108 -0.00007 H 2.19498 1.22358 -0.33136 H 2.19502 -1.2235 0.33142 H 0.11686 -2.50972 -0.00002 H 0.11677 2.50973 -0.00022 C -1.21774 0.77149 0.00012 H -1.33122 1.13547 1.04346 H -2.11714 1.1357 -0.54055 C -1.21771 -0.77153 -0.0001 H -1.33131 -1.13555 -1.04341 H -2.11704 -1.13575 0.54071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4616 estimate D2E/DX2 ! ! R2 R(1,4) 1.3412 estimate D2E/DX2 ! ! R3 R(1,5) 1.0879 estimate D2E/DX2 ! ! R4 R(2,3) 1.3412 estimate D2E/DX2 ! ! R5 R(2,6) 1.0879 estimate D2E/DX2 ! ! R6 R(3,7) 1.0888 estimate D2E/DX2 ! ! R7 R(3,12) 1.4993 estimate D2E/DX2 ! ! R8 R(4,8) 1.0888 estimate D2E/DX2 ! ! R9 R(4,9) 1.4993 estimate D2E/DX2 ! ! R10 R(9,10) 1.1108 estimate D2E/DX2 ! ! R11 R(9,11) 1.1108 estimate D2E/DX2 ! ! R12 R(9,12) 1.543 estimate D2E/DX2 ! ! R13 R(12,13) 1.1108 estimate D2E/DX2 ! ! R14 R(12,14) 1.1108 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.9762 estimate D2E/DX2 ! ! A2 A(2,1,5) 116.9333 estimate D2E/DX2 ! ! A3 A(4,1,5) 119.0304 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9763 estimate D2E/DX2 ! ! A5 A(1,2,6) 116.9333 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.0318 estimate D2E/DX2 ! ! A7 A(2,3,7) 121.8586 estimate D2E/DX2 ! ! A8 A(2,3,12) 123.3502 estimate D2E/DX2 ! ! A9 A(7,3,12) 114.7912 estimate D2E/DX2 ! ! A10 A(1,4,8) 121.8585 estimate D2E/DX2 ! ! A11 A(1,4,9) 123.3501 estimate D2E/DX2 ! ! A12 A(8,4,9) 114.7914 estimate D2E/DX2 ! ! A13 A(4,9,10) 87.1469 estimate D2E/DX2 ! ! A14 A(4,9,11) 125.9884 estimate D2E/DX2 ! ! A15 A(4,9,12) 115.6737 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.4867 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.1356 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1369 estimate D2E/DX2 ! ! A19 A(3,12,9) 115.6735 estimate D2E/DX2 ! ! A20 A(3,12,13) 87.1492 estimate D2E/DX2 ! ! A21 A(3,12,14) 125.9876 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.1372 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1353 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.4872 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0049 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -160.025 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -160.0201 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 39.95 estimate D2E/DX2 ! ! D5 D(2,1,4,8) -179.9949 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0075 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -20.3795 estimate D2E/DX2 ! ! D8 D(5,1,4,9) 159.6229 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.9947 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -0.0033 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -20.3851 estimate D2E/DX2 ! ! D12 D(6,2,3,12) 159.6169 estimate D2E/DX2 ! ! D13 D(2,3,12,9) -0.0095 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 109.8827 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -143.0045 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 179.9924 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -70.1153 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 36.9974 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 109.8697 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -143.0199 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -0.0197 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -70.1281 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 36.9824 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.9825 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 0.0198 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -96.2029 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 148.9893 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -96.1995 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 167.5778 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 52.77 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 148.9934 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 52.7707 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -62.0371 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730827 -0.000023 2 6 0 1.283486 -0.730781 0.000066 3 6 0 0.133608 -1.421078 0.000000 4 6 0 0.133554 1.421083 -0.000074 5 1 0 2.194984 1.223578 -0.331365 6 1 0 2.195022 -1.223501 0.331423 7 1 0 0.116862 -2.509724 -0.000021 8 1 0 0.116770 2.509729 -0.000222 9 6 0 -1.217738 0.771486 0.000118 10 1 0 -1.331217 1.135473 1.043460 11 1 0 -2.117140 1.135698 -0.540552 12 6 0 -1.217711 -0.771531 -0.000095 13 1 0 -1.331313 -1.135548 -1.043405 14 1 0 -2.117035 -1.135746 0.540712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.439847 1.341167 0.000000 4 C 1.341170 2.439849 2.842161 0.000000 5 H 1.087872 2.181787 3.369462 2.097202 0.000000 6 H 2.181788 1.087873 2.097214 3.369476 2.535248 7 H 3.444143 2.127357 1.088775 3.930842 4.285548 8 H 2.127359 3.444145 3.930843 1.088775 2.466336 9 C 2.501528 2.917692 2.575553 1.499322 3.458459 10 H 2.844140 3.377610 3.125776 1.821014 3.785763 11 H 3.467012 3.916665 3.448937 2.332206 4.318089 12 C 2.917694 2.501529 1.499325 2.575553 3.966949 13 H 3.377727 2.844265 1.821048 3.125818 4.302005 14 H 3.916613 3.466964 2.332204 3.448910 4.992037 6 7 8 9 10 6 H 0.000000 7 H 2.466369 0.000000 8 H 4.285572 5.019453 0.000000 9 C 3.966947 3.542245 2.191438 0.000000 10 H 4.301874 4.058725 2.252669 1.110823 0.000000 11 H 4.992084 4.309529 2.677736 1.110809 1.768267 12 C 3.458458 2.191438 3.542246 1.543017 2.176822 13 H 3.785886 2.252603 4.058722 2.176837 3.084241 14 H 4.318025 2.677779 4.309523 2.176812 2.455342 11 12 13 14 11 H 0.000000 12 C 2.176830 0.000000 13 H 2.455391 1.110815 0.000000 14 H 2.515669 1.110814 1.768272 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280795 -0.730748 -0.004365 2 6 0 -1.280747 0.730833 0.004410 3 6 0 -0.130833 1.421059 0.008446 4 6 0 -0.130925 -1.421051 -0.008519 5 1 0 -2.192345 -1.221475 -0.338628 6 1 0 -2.192257 1.221622 0.338690 7 1 0 -0.114031 2.509686 0.014894 8 1 0 -0.114197 -2.509678 -0.015136 9 6 0 1.220400 -0.771536 -0.004467 10 1 0 1.333861 -1.141722 1.036694 11 1 0 2.119784 -1.132574 -0.547292 12 6 0 1.220453 0.771455 0.004490 13 1 0 1.334073 1.141660 -1.036639 14 1 0 2.119796 1.132404 0.547451 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0798019 5.0124999 2.6009712 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.420352697486 -1.380914468935 -0.008248293995 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.420260283900 1.381074591709 0.008333911847 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 -0.247238930188 2.685413226449 0.015959798592 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 -0.247412128228 -2.685397016189 -0.016097828230 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.142930852621 -2.308252794529 -0.639915023964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.142766156556 2.308530856803 0.640031388138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.215488148756 4.742618306580 0.028145710807 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.215800392631 -4.742603445370 -0.028603142463 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 C9 Shell 9 SP 6 bf 21 - 24 2.306222582996 -1.457991278505 -0.008441730309 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 H10 Shell 10 S 6 bf 25 - 25 2.520632294052 -2.157542624312 1.959066919819 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 4.005810337608 -2.140254958267 -1.034232309159 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 2.306320990520 1.457839171743 0.008484020597 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 H13 Shell 13 S 6 bf 31 - 31 2.521032710952 2.157425219523 -1.958964344679 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 H14 Shell 14 S 6 bf 32 - 32 4.005833005666 2.139934081940 1.034531530489 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9493442747 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.787098349379E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0040 ********************************************************************** 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) Virtual (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 -- -1.07948 -0.95872 -0.95109 -0.80278 -0.75918 Alpha occ. eigenvalues -- -0.63005 -0.58770 -0.56063 -0.54464 -0.50978 Alpha occ. eigenvalues -- -0.48846 -0.44931 -0.44893 -0.41674 -0.38878 Alpha occ. eigenvalues -- -0.31343 Alpha virt. eigenvalues -- 0.02164 0.07626 0.14477 0.15154 0.15883 Alpha virt. eigenvalues -- 0.17966 0.20246 0.20513 0.21473 0.22007 Alpha virt. eigenvalues -- 0.22202 0.22857 0.23235 0.23478 0.24074 Alpha virt. eigenvalues -- 0.24383 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07948 -0.95872 -0.95109 -0.80278 -0.75918 1 1 C 1S 0.33993 -0.25378 0.41552 -0.29327 -0.21456 2 1PX 0.12282 -0.10899 -0.01340 -0.00307 0.21680 3 1PY 0.04043 0.17363 0.07294 0.18674 -0.24290 4 1PZ -0.00342 0.00781 -0.01429 0.03750 0.01387 5 2 C 1S 0.33993 0.25382 0.41550 0.29327 -0.21456 6 1PX 0.12281 0.10901 -0.01342 0.00308 0.21682 7 1PY -0.04044 0.17362 -0.07295 0.18673 0.24289 8 1PZ 0.00341 0.00780 0.01428 0.03749 -0.01389 9 3 C 1S 0.37034 0.46675 0.07217 0.04677 0.35310 10 1PX 0.00090 -0.01811 -0.23642 -0.32242 0.02071 11 1PY -0.11567 -0.00194 -0.03446 -0.01432 0.15765 12 1PZ -0.00700 -0.00880 0.01178 0.03025 -0.00278 13 4 C 1S 0.37035 -0.46674 0.07221 -0.04678 0.35309 14 1PX 0.00091 0.01810 -0.23642 0.32243 0.02070 15 1PY 0.11567 -0.00194 0.03447 -0.01434 -0.15765 16 1PZ 0.00701 -0.00881 -0.01178 0.03025 0.00275 17 5 H 1S 0.10299 -0.11011 0.18250 -0.18415 -0.14583 18 6 H 1S 0.10298 0.11013 0.18249 0.18414 -0.14583 19 7 H 1S 0.11961 0.21357 0.01442 0.00925 0.25530 20 8 H 1S 0.11961 -0.21357 0.01444 -0.00926 0.25530 21 9 C 1S 0.37053 -0.24072 -0.38628 0.34044 -0.15546 22 1PX -0.08898 0.08815 -0.07315 0.02773 -0.19473 23 1PY 0.05004 0.14506 -0.06990 -0.18765 -0.17526 24 1PZ 0.01915 -0.03076 -0.01792 0.05661 0.00813 25 10 H 1S 0.16835 -0.14711 -0.17502 0.21844 -0.03966 26 11 H 1S 0.12569 -0.09034 -0.18785 0.18342 -0.13004 27 12 C 1S 0.37053 0.24070 -0.38630 -0.34044 -0.15547 28 1PX -0.08898 -0.08814 -0.07314 -0.02775 -0.19472 29 1PY -0.05004 0.14507 0.06990 -0.18765 0.17527 30 1PZ -0.01915 -0.03076 0.01792 0.05661 -0.00815 31 13 H 1S 0.16834 0.14710 -0.17503 -0.21845 -0.03966 32 14 H 1S 0.12569 0.09032 -0.18786 -0.18342 -0.13005 6 7 8 9 10 O O O O O Eigenvalues -- -0.63005 -0.58770 -0.56063 -0.54464 -0.50978 1 1 C 1S -0.04511 -0.22367 0.06549 0.01403 0.02091 2 1PX 0.31075 0.17872 0.00953 -0.25917 0.31925 3 1PY 0.18749 0.10450 -0.02553 0.29454 0.02769 4 1PZ 0.03915 0.08914 0.14412 0.00709 0.04680 5 2 C 1S -0.04512 0.22367 -0.06549 0.01401 -0.02091 6 1PX 0.31074 -0.17871 -0.00950 -0.25923 -0.31922 7 1PY -0.18751 0.10452 -0.02542 -0.29452 0.02778 8 1PZ -0.03915 0.08916 0.14412 -0.00701 0.04679 9 3 C 1S -0.02171 -0.22761 0.05864 -0.00348 -0.09006 10 1PX 0.03841 -0.07457 0.04847 0.38473 0.02086 11 1PY -0.34812 -0.20658 0.13160 0.04777 0.44197 12 1PZ -0.01128 0.03635 0.21919 -0.04085 -0.03196 13 4 C 1S -0.02171 0.22762 -0.05864 -0.00348 0.09005 14 1PX 0.03842 0.07456 -0.04855 0.38471 -0.02091 15 1PY 0.34813 -0.20658 0.13156 -0.04771 0.44198 16 1PZ 0.01132 0.03630 0.21922 0.04088 -0.03187 17 5 H 1S -0.25420 -0.26332 0.00925 0.07124 -0.20625 18 6 H 1S -0.25420 0.26332 -0.00923 0.07127 0.20626 19 7 H 1S -0.23809 -0.25980 0.12688 0.03934 0.28380 20 8 H 1S -0.23810 0.25980 -0.12688 0.03928 -0.28381 21 9 C 1S -0.01685 -0.20162 -0.03511 -0.01095 0.05104 22 1PX -0.25715 -0.21279 -0.07351 -0.27739 -0.17195 23 1PY 0.13972 0.07328 0.03370 -0.26327 0.00504 24 1PZ 0.01535 0.03956 0.48937 0.10676 -0.15193 25 10 H 1S -0.05895 -0.09542 0.28942 0.10208 -0.10619 26 11 H 1S -0.17467 -0.24289 -0.23628 -0.13807 -0.01117 27 12 C 1S -0.01685 0.20162 0.03510 -0.01095 -0.05104 28 1PX -0.25715 0.21278 0.07354 -0.27732 0.17200 29 1PY -0.13970 0.07327 0.03368 0.26329 0.00496 30 1PZ -0.01533 0.03960 0.48938 -0.10672 -0.15197 31 13 H 1S -0.05898 0.09541 -0.28941 0.10204 0.10622 32 14 H 1S -0.17464 0.24289 0.23633 -0.13803 0.01114 11 12 13 14 15 O O O O O Eigenvalues -- -0.48846 -0.44931 -0.44893 -0.41674 -0.38878 1 1 C 1S -0.05876 0.00201 0.02400 0.01799 0.07253 2 1PX -0.21924 0.19513 0.05167 0.02275 -0.23774 3 1PY -0.31681 -0.03020 -0.11793 0.33194 -0.02982 4 1PZ -0.04513 0.33025 0.13237 0.09601 0.42943 5 2 C 1S -0.05876 -0.00189 0.02403 0.01800 -0.07252 6 1PX -0.21918 -0.19486 0.05267 0.02265 0.23777 7 1PY 0.31682 -0.02952 0.11806 -0.33194 -0.02988 8 1PZ 0.04511 0.32964 -0.13398 -0.09601 0.42940 9 3 C 1S -0.00704 0.02100 -0.06039 -0.00024 -0.00421 10 1PX 0.03268 0.29843 -0.15009 -0.05132 -0.21570 11 1PY -0.02786 -0.09282 -0.04334 0.30540 0.02691 12 1PZ -0.00414 0.20993 -0.27965 -0.10043 0.29339 13 4 C 1S -0.00706 -0.02129 -0.06029 -0.00024 0.00421 14 1PX 0.03269 -0.29916 -0.14861 -0.05143 0.21569 15 1PY 0.02783 -0.09255 0.04369 -0.30545 0.02680 16 1PZ 0.00413 0.21126 0.27866 0.10037 0.29339 17 5 H 1S 0.22598 -0.19579 -0.01002 -0.15499 0.14143 18 6 H 1S 0.22596 0.19577 -0.01099 -0.15492 -0.14147 19 7 H 1S -0.02897 -0.05916 -0.07914 0.27267 0.02260 20 8 H 1S -0.02895 0.05873 -0.07937 0.27269 -0.02255 21 9 C 1S 0.07889 -0.00438 -0.05598 -0.00907 0.01659 22 1PX -0.26466 0.34116 0.10218 0.06281 -0.18575 23 1PY 0.38572 0.01778 -0.10701 0.38317 -0.02493 24 1PZ 0.08003 -0.03541 0.44038 0.09989 -0.20187 25 10 H 1S -0.02174 0.01503 0.34639 -0.00520 -0.15056 26 11 H 1S -0.24567 0.22254 -0.11809 -0.12061 -0.01558 27 12 C 1S 0.07889 0.00411 -0.05598 -0.00906 -0.01659 28 1PX -0.26468 -0.34067 0.10387 0.06270 0.18578 29 1PY -0.38570 0.01837 0.10692 -0.38317 -0.02503 30 1PZ -0.08005 -0.03757 -0.44021 -0.09983 -0.20185 31 13 H 1S -0.02176 -0.01335 0.34647 -0.00525 0.15054 32 14 H 1S -0.24565 -0.22310 -0.11702 -0.12064 0.01555 16 17 18 19 20 O V V V V Eigenvalues -- -0.31343 0.02164 0.07626 0.14477 0.15154 1 1 C 1S -0.02388 -0.04818 0.05680 0.04124 -0.00679 2 1PX 0.07987 0.06215 -0.09498 -0.02015 0.07126 3 1PY 0.06938 0.02994 -0.05581 0.19408 -0.02441 4 1PZ -0.40418 -0.40297 0.52605 0.03059 0.09329 5 2 C 1S -0.02388 0.04818 0.05678 -0.04125 -0.00680 6 1PX 0.07990 -0.06217 -0.09501 0.02018 0.07124 7 1PY -0.06936 0.02991 0.05583 0.19408 0.02439 8 1PZ 0.40418 -0.40298 -0.52604 0.03061 -0.09330 9 3 C 1S -0.03184 -0.03354 -0.02510 -0.10758 0.20234 10 1PX -0.05904 -0.01851 -0.05929 -0.16123 0.39480 11 1PY 0.03770 0.01919 0.01826 0.18511 -0.16320 12 1PZ 0.46816 0.56040 0.42760 -0.03050 0.06947 13 4 C 1S -0.03184 0.03354 -0.02510 0.10763 0.20235 14 1PX -0.05905 0.01852 -0.05929 0.16133 0.39483 15 1PY -0.03762 0.01910 -0.01818 0.18515 0.16317 16 1PZ -0.46815 0.56040 -0.42761 -0.03044 -0.06945 17 5 H 1S -0.01062 0.03287 -0.09024 0.07975 0.13164 18 6 H 1S -0.01064 -0.03289 -0.09024 -0.07971 0.13164 19 7 H 1S 0.02214 0.00069 -0.01232 -0.15766 -0.00550 20 8 H 1S 0.02214 -0.00069 -0.01229 0.15766 -0.00553 21 9 C 1S -0.01613 -0.02767 0.03948 0.07400 -0.15123 22 1PX 0.04807 0.00679 -0.03331 0.13452 0.37177 23 1PY 0.00412 0.01789 -0.03171 0.55337 0.12338 24 1PZ 0.22772 -0.05304 0.01152 0.09336 0.18909 25 10 H 1S 0.18370 -0.07283 0.07353 -0.02835 -0.16189 26 11 H 1S -0.10487 0.06570 -0.05545 0.12650 -0.04111 27 12 C 1S -0.01615 0.02768 0.03947 -0.07403 -0.15114 28 1PX 0.04809 -0.00680 -0.03332 -0.13441 0.37176 29 1PY -0.00411 0.01787 0.03176 0.55335 -0.12359 30 1PZ -0.22771 -0.05303 -0.01151 0.09332 -0.18901 31 13 H 1S 0.18369 0.07282 0.07353 0.02830 -0.16183 32 14 H 1S -0.10489 -0.06572 -0.05547 -0.12650 -0.04111 21 22 23 24 25 V V V V V Eigenvalues -- 0.15883 0.17966 0.20246 0.20513 0.21473 1 1 C 1S -0.07589 0.22432 -0.11808 0.09147 -0.05022 2 1PX -0.05381 -0.05633 -0.32514 0.16417 0.22708 3 1PY -0.10086 0.53919 0.07800 -0.02617 0.00006 4 1PZ -0.02874 -0.00119 -0.03138 0.00295 0.08435 5 2 C 1S 0.07590 -0.22432 -0.11800 -0.09152 -0.05026 6 1PX 0.05383 0.05636 -0.32504 -0.16434 0.22703 7 1PY -0.10086 0.53919 -0.07799 -0.02620 -0.00013 8 1PZ -0.02877 -0.00119 0.03140 0.00298 -0.08438 9 3 C 1S 0.14867 0.08026 0.21378 -0.00716 -0.31068 10 1PX 0.25621 0.18702 -0.17478 -0.25171 0.03306 11 1PY -0.09482 0.11269 -0.17708 0.00232 -0.16380 12 1PZ 0.03986 0.01752 0.02122 0.02143 0.03713 13 4 C 1S -0.14862 -0.08026 0.21379 0.00730 -0.31076 14 1PX -0.25611 -0.18701 -0.17492 0.25163 0.03310 15 1PY -0.09478 0.11270 0.17710 0.00237 0.16382 16 1PZ 0.03984 0.01755 -0.02120 0.02141 -0.03709 17 5 H 1S -0.06565 0.01216 -0.16730 0.06020 0.24558 18 6 H 1S 0.06568 -0.01216 -0.16727 -0.06028 0.24560 19 7 H 1S -0.04055 -0.20862 0.01281 0.01460 0.37343 20 8 H 1S 0.04054 0.20862 0.01281 -0.01463 0.37351 21 9 C 1S 0.28121 -0.02482 -0.11525 -0.07959 -0.07761 22 1PX -0.25648 -0.06350 -0.11068 0.32792 -0.17782 23 1PY 0.28350 -0.18324 0.06076 0.00309 0.01703 24 1PZ -0.25894 -0.09170 0.27038 -0.29394 0.12340 25 10 H 1S 0.26738 0.08619 -0.14596 0.27611 -0.02953 26 11 H 1S -0.11087 -0.06019 0.33700 -0.34588 0.24312 27 12 C 1S -0.28125 0.02482 -0.11530 0.07950 -0.07765 28 1PX 0.25663 0.06349 -0.11049 -0.32793 -0.17782 29 1PY 0.28346 -0.18324 -0.06074 0.00307 -0.01702 30 1PZ -0.25893 -0.09171 -0.27026 -0.29409 -0.12343 31 13 H 1S -0.26739 -0.08619 -0.14583 -0.27614 -0.02950 32 14 H 1S 0.11084 0.06021 0.33684 0.34606 0.24317 26 27 28 29 30 V V V V V Eigenvalues -- 0.22007 0.22202 0.22857 0.23235 0.23478 1 1 C 1S 0.13584 0.25217 -0.11041 0.38801 -0.02620 2 1PX 0.18158 0.09928 0.09037 -0.09816 0.11589 3 1PY -0.06290 -0.15943 0.09174 0.04322 -0.17986 4 1PZ 0.01684 -0.04430 0.06013 -0.06594 0.01020 5 2 C 1S 0.13575 -0.25223 -0.11055 -0.38801 0.02621 6 1PX 0.18153 -0.09945 0.09039 0.09815 -0.11591 7 1PY 0.06281 -0.15945 -0.09178 0.04322 -0.17984 8 1PZ -0.01687 -0.04424 -0.06015 -0.06593 0.01023 9 3 C 1S -0.05416 0.32124 0.15133 -0.02977 0.21411 10 1PX 0.08238 -0.13544 0.03995 -0.15767 -0.11310 11 1PY 0.36749 0.04018 0.13977 -0.23728 0.18898 12 1PZ 0.02338 0.01935 0.02578 0.00154 -0.01656 13 4 C 1S -0.05430 -0.32116 0.15128 0.02973 -0.21410 14 1PX 0.08240 0.13537 0.03999 0.15763 0.11311 15 1PY -0.36747 0.04034 -0.13980 -0.23727 0.18895 16 1PZ -0.02342 0.01938 -0.02580 0.00151 -0.01654 17 5 H 1S 0.02334 -0.19952 0.20155 -0.35108 0.03410 18 6 H 1S 0.02341 0.19944 0.20170 0.35107 -0.03412 19 7 H 1S -0.28252 -0.27278 -0.23269 0.21456 -0.28097 20 8 H 1S -0.28238 0.27288 -0.23268 -0.21451 0.28095 21 9 C 1S 0.09728 0.24555 -0.30263 -0.13491 -0.32545 22 1PX -0.14971 0.03053 -0.10488 -0.09336 -0.17547 23 1PY -0.02671 -0.03211 0.17996 0.10651 -0.02851 24 1PZ 0.27819 0.10367 -0.14732 -0.01671 -0.05268 25 10 H 1S -0.27980 -0.25735 0.34149 0.12248 0.24347 26 11 H 1S 0.17465 -0.14895 0.23412 0.16939 0.28127 27 12 C 1S 0.09713 -0.24552 -0.30263 0.13500 0.32548 28 1PX -0.14970 -0.03042 -0.10486 0.09338 0.17548 29 1PY 0.02672 -0.03208 -0.17994 0.10656 -0.02851 30 1PZ -0.27815 0.10378 0.14734 -0.01678 -0.05268 31 13 H 1S -0.27966 0.25742 0.34153 -0.12261 -0.24351 32 14 H 1S 0.17475 0.14877 0.23405 -0.16943 -0.28128 31 32 V V Eigenvalues -- 0.24074 0.24383 1 1 C 1S -0.07903 -0.32900 2 1PX -0.43515 0.06201 3 1PY -0.14516 0.24635 4 1PZ -0.06155 0.09071 5 2 C 1S 0.07902 -0.32897 6 1PX 0.43515 0.06196 7 1PY -0.14520 -0.24635 8 1PZ -0.06157 -0.09068 9 3 C 1S -0.15797 0.13458 10 1PX 0.07277 -0.25542 11 1PY 0.29187 -0.00049 12 1PZ 0.01436 0.01024 13 4 C 1S 0.15796 0.13458 14 1PX -0.07277 -0.25543 15 1PY 0.29188 0.00050 16 1PZ 0.01440 -0.01024 17 5 H 1S -0.32236 0.36727 18 6 H 1S 0.32238 0.36720 19 7 H 1S -0.12860 -0.07975 20 8 H 1S 0.12860 -0.07976 21 9 C 1S -0.06834 0.18562 22 1PX 0.15659 0.04767 23 1PY -0.05099 -0.11259 24 1PZ -0.04882 0.04760 25 10 H 1S 0.04249 -0.15052 26 11 H 1S -0.08629 -0.14145 27 12 C 1S 0.06837 0.18561 28 1PX -0.15658 0.04768 29 1PY -0.05096 0.11258 30 1PZ -0.04883 -0.04760 31 13 H 1S -0.04251 -0.15053 32 14 H 1S 0.08626 -0.14143 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10366 2 1PX -0.07267 1.04815 3 1PY -0.02716 0.03736 0.99257 4 1PZ 0.02955 -0.01326 -0.00018 1.03996 5 2 C 1S 0.26190 0.01123 0.47490 -0.00759 1.10366 6 1PX 0.01120 0.08661 0.00108 0.01266 -0.07267 7 1PY -0.47491 -0.00113 -0.67601 -0.02931 0.02717 8 1PZ 0.00761 -0.01265 -0.02928 0.26259 -0.02954 9 3 C 1S 0.00241 -0.00738 -0.00413 0.00274 0.32071 10 1PX 0.00130 0.01092 0.02022 0.00100 -0.41624 11 1PY 0.00926 -0.01023 0.01505 0.00195 -0.27285 12 1PZ 0.00843 -0.00501 0.01377 -0.01377 -0.07401 13 4 C 1S 0.32071 0.45167 -0.25010 0.02467 0.00241 14 1PX -0.41622 -0.41432 0.31737 0.02082 0.00130 15 1PY 0.27287 0.33515 -0.06999 0.00449 -0.00926 16 1PZ 0.07407 -0.11267 -0.06821 0.93327 -0.00843 17 5 H 1S 0.57110 -0.69077 -0.36330 -0.16004 -0.01698 18 6 H 1S -0.01698 -0.00255 -0.02189 0.01361 0.57110 19 7 H 1S 0.04861 0.00211 0.07754 0.00508 -0.01922 20 8 H 1S -0.01922 -0.01873 0.00802 0.00241 0.04861 21 9 C 1S -0.00007 -0.01356 -0.00337 -0.01608 -0.02532 22 1PX 0.00546 0.03159 -0.00993 -0.00860 0.02199 23 1PY -0.00100 0.01775 0.00667 0.01288 -0.01044 24 1PZ -0.00628 0.02924 0.00648 -0.11133 0.00767 25 10 H 1S 0.00534 0.02553 -0.00254 -0.10507 0.00352 26 11 H 1S 0.03504 0.03018 -0.02671 0.07128 0.00682 27 12 C 1S -0.02532 -0.01495 -0.01397 0.00008 -0.00007 28 1PX 0.02199 0.00231 0.02722 0.00410 0.00546 29 1PY 0.01044 0.01922 -0.01751 -0.00907 0.00101 30 1PZ -0.00767 -0.00012 -0.00727 -0.00825 0.00627 31 13 H 1S 0.00352 0.00264 0.00134 -0.00630 0.00535 32 14 H 1S 0.00681 0.00132 0.00248 0.00421 0.03504 6 7 8 9 10 6 1PX 1.04814 7 1PY -0.03736 0.99257 8 1PZ 0.01327 -0.00018 1.03995 9 3 C 1S 0.45168 0.25007 -0.02471 1.11218 10 1PX -0.41436 -0.31735 -0.02075 0.00142 0.96750 11 1PY -0.33511 -0.06996 0.00463 0.06114 0.01233 12 1PZ 0.11277 -0.06814 0.93327 0.01528 -0.00525 13 4 C 1S -0.00738 0.00413 -0.00274 -0.02325 -0.00511 14 1PX 0.01092 -0.02022 -0.00100 -0.00511 -0.02626 15 1PY 0.01023 0.01505 0.00195 -0.01600 -0.00357 16 1PZ 0.00501 0.01378 -0.01377 0.01664 -0.00552 17 5 H 1S -0.00255 0.02189 -0.01362 0.03763 -0.04549 18 6 H 1S -0.69075 0.36335 0.16005 -0.01959 0.00198 19 7 H 1S -0.01873 -0.00801 -0.00241 0.56905 0.01134 20 8 H 1S 0.00211 -0.07754 -0.00507 0.00989 0.00282 21 9 C 1S -0.01495 0.01396 -0.00007 0.00168 0.00017 22 1PX 0.00231 -0.02722 -0.00410 0.00739 0.01320 23 1PY -0.01922 -0.01751 -0.00905 -0.00548 -0.01877 24 1PZ 0.00012 -0.00728 -0.00825 -0.00939 -0.00617 25 10 H 1S 0.00264 -0.00134 0.00630 0.00155 0.00512 26 11 H 1S 0.00132 -0.00248 -0.00421 0.03433 0.04556 27 12 C 1S -0.01356 0.00337 0.01608 0.23107 0.38359 28 1PX 0.03160 0.00993 0.00860 -0.43275 -0.54719 29 1PY -0.01775 0.00667 0.01287 0.18255 0.27855 30 1PZ -0.02924 0.00647 -0.11131 0.09634 0.13637 31 13 H 1S 0.02554 0.00255 0.10506 0.03858 0.05359 32 14 H 1S 0.03017 0.02670 -0.07130 -0.02018 -0.02983 11 12 13 14 15 11 1PY 1.05022 12 1PZ -0.00729 0.98200 13 4 C 1S 0.01599 -0.01664 1.11218 14 1PX 0.00357 0.00551 0.00141 0.96750 15 1PY 0.00918 -0.01199 -0.06113 -0.01232 1.05022 16 1PZ -0.01203 -0.25475 -0.01529 0.00525 -0.00729 17 5 H 1S -0.02721 0.01817 -0.01959 0.00197 -0.01578 18 6 H 1S 0.01578 0.03931 0.03763 -0.04549 0.02722 19 7 H 1S 0.80075 0.01368 0.00989 0.00282 0.00454 20 8 H 1S -0.00454 0.00603 0.56905 0.01128 -0.80075 21 9 C 1S 0.00835 0.00464 0.23107 0.38361 0.21572 22 1PX 0.00675 0.00417 -0.43275 -0.54722 -0.32226 23 1PY 0.02091 -0.00076 -0.18253 -0.27852 -0.05461 24 1PZ 0.00679 0.03414 -0.09638 -0.13643 -0.06174 25 10 H 1S -0.00158 0.02671 0.03858 0.05360 0.01218 26 11 H 1S -0.02513 -0.01968 -0.02018 -0.02983 -0.01236 27 12 C 1S -0.21574 0.00568 0.00168 0.00017 -0.00835 28 1PX 0.32230 0.00816 0.00739 0.01320 -0.00675 29 1PY -0.05465 -0.00159 0.00548 0.01877 0.02091 30 1PZ -0.06170 0.16040 0.00939 0.00618 0.00679 31 13 H 1S -0.01219 -0.09362 0.00155 0.00512 0.00159 32 14 H 1S 0.01236 0.02658 0.03433 0.04556 0.02512 16 17 18 19 20 16 1PZ 0.98198 17 5 H 1S -0.03932 0.85302 18 6 H 1S -0.01816 -0.01234 0.85302 19 7 H 1S -0.00603 -0.01319 -0.01543 0.86743 20 8 H 1S -0.01379 -0.01543 -0.01319 0.01214 0.86743 21 9 C 1S -0.00566 0.04612 0.00919 0.03349 -0.02564 22 1PX -0.00819 -0.07330 -0.00525 -0.00295 0.02930 23 1PY -0.00162 -0.03192 0.00211 0.06554 0.00845 24 1PZ 0.16040 -0.01244 -0.00041 -0.00011 -0.00103 25 10 H 1S 0.09364 0.01070 0.00428 -0.00182 0.00723 26 11 H 1S -0.02658 -0.01573 0.00659 -0.00925 -0.00476 27 12 C 1S -0.00464 0.00919 0.04612 -0.02564 0.03349 28 1PX -0.00417 -0.00525 -0.07330 0.02930 -0.00296 29 1PY -0.00075 -0.00211 0.03192 -0.00845 -0.06554 30 1PZ 0.03414 0.00041 0.01243 0.00104 0.00011 31 13 H 1S -0.02670 0.00428 0.01070 0.00723 -0.00182 32 14 H 1S 0.01968 0.00658 -0.01573 -0.00476 -0.00925 21 22 23 24 25 21 9 C 1S 1.07881 22 1PX 0.05067 1.04135 23 1PY -0.01759 -0.03505 0.99546 24 1PZ -0.04205 0.02302 0.01145 1.16970 25 10 H 1S 0.44575 0.17102 -0.22054 0.81778 0.85013 26 11 H 1S 0.54696 0.59668 -0.28721 -0.47083 0.03244 27 12 C 1S 0.20433 -0.03092 0.44238 -0.00433 0.00225 28 1PX -0.03095 0.08324 -0.03290 0.00043 -0.00166 29 1PY -0.44238 0.03284 -0.74052 0.02026 -0.00380 30 1PZ 0.00432 -0.00043 0.02024 0.07180 -0.01474 31 13 H 1S 0.00225 -0.00166 0.00379 0.01474 0.06466 32 14 H 1S -0.01176 0.00884 -0.01150 -0.00933 -0.02688 26 27 28 29 30 26 11 H 1S 0.84786 27 12 C 1S -0.01176 1.07881 28 1PX 0.00884 0.05067 1.04136 29 1PY 0.01150 0.01759 0.03505 0.99545 30 1PZ 0.00933 0.04204 -0.02303 0.01145 1.16969 31 13 H 1S -0.02688 0.44576 0.17114 0.22056 -0.81775 32 14 H 1S 0.02125 0.54696 0.59664 0.28715 0.47091 31 32 31 13 H 1S 0.85014 32 14 H 1S 0.03244 0.84786 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10366 2 1PX 0.00000 1.04815 3 1PY 0.00000 0.00000 0.99257 4 1PZ 0.00000 0.00000 0.00000 1.03996 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10366 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04814 7 1PY 0.00000 0.99257 8 1PZ 0.00000 0.00000 1.03995 9 3 C 1S 0.00000 0.00000 0.00000 1.11218 10 1PX 0.00000 0.00000 0.00000 0.00000 0.96750 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05022 12 1PZ 0.00000 0.98200 13 4 C 1S 0.00000 0.00000 1.11218 14 1PX 0.00000 0.00000 0.00000 0.96750 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05022 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98198 17 5 H 1S 0.00000 0.85302 18 6 H 1S 0.00000 0.00000 0.85302 19 7 H 1S 0.00000 0.00000 0.00000 0.86743 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86743 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.07881 22 1PX 0.00000 1.04135 23 1PY 0.00000 0.00000 0.99546 24 1PZ 0.00000 0.00000 0.00000 1.16970 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85013 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.84786 27 12 C 1S 0.00000 1.07881 28 1PX 0.00000 0.00000 1.04136 29 1PY 0.00000 0.00000 0.00000 0.99545 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.16969 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85014 32 14 H 1S 0.00000 0.84786 Gross orbital populations: 1 1 1 C 1S 1.10366 2 1PX 1.04815 3 1PY 0.99257 4 1PZ 1.03996 5 2 C 1S 1.10366 6 1PX 1.04814 7 1PY 0.99257 8 1PZ 1.03995 9 3 C 1S 1.11218 10 1PX 0.96750 11 1PY 1.05022 12 1PZ 0.98200 13 4 C 1S 1.11218 14 1PX 0.96750 15 1PY 1.05022 16 1PZ 0.98198 17 5 H 1S 0.85302 18 6 H 1S 0.85302 19 7 H 1S 0.86743 20 8 H 1S 0.86743 21 9 C 1S 1.07881 22 1PX 1.04135 23 1PY 0.99546 24 1PZ 1.16970 25 10 H 1S 0.85013 26 11 H 1S 0.84786 27 12 C 1S 1.07881 28 1PX 1.04136 29 1PY 0.99545 30 1PZ 1.16969 31 13 H 1S 0.85014 32 14 H 1S 0.84786 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184342 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.184325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111901 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111889 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853015 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853015 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867434 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.285330 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850130 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847864 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.285319 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.850137 0.000000 14 H 0.000000 0.847864 Mulliken charges: 1 1 C -0.184342 2 C -0.184325 3 C -0.111901 4 C -0.111889 5 H 0.146985 6 H 0.146985 7 H 0.132566 8 H 0.132566 9 C -0.285330 10 H 0.149870 11 H 0.152136 12 C -0.285319 13 H 0.149863 14 H 0.152136 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037357 2 C -0.037340 3 C 0.020665 4 C 0.020676 9 C 0.016676 12 C 0.016680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9989 Y= -0.0001 Z= 0.0000 Tot= 0.9989 N-N= 1.329493442747D+02 E-N=-2.263101967165D+02 KE=-1.965168184579D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.079476 -1.088200 2 O -0.958723 -0.959463 3 O -0.951090 -0.961321 4 O -0.802781 -0.793477 5 O -0.759176 -0.750310 6 O -0.630050 -0.615446 7 O -0.587696 -0.616826 8 O -0.560629 -0.560855 9 O -0.544637 -0.480697 10 O -0.509778 -0.496946 11 O -0.488463 -0.476867 12 O -0.449310 -0.438329 13 O -0.448935 -0.457295 14 O -0.416738 -0.408825 15 O -0.388784 -0.385828 16 O -0.313429 -0.335156 17 V 0.021643 -0.263727 18 V 0.076264 -0.230260 19 V 0.144770 -0.180444 20 V 0.151536 -0.188044 21 V 0.158828 -0.213902 22 V 0.179658 -0.170396 23 V 0.202458 -0.198230 24 V 0.205130 -0.197014 25 V 0.214734 -0.227254 26 V 0.220069 -0.187942 27 V 0.222017 -0.232680 28 V 0.228565 -0.230117 29 V 0.232346 -0.217696 30 V 0.234779 -0.210814 31 V 0.240742 -0.158445 32 V 0.243827 -0.193292 Total kinetic energy from orbitals=-1.965168184579D+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 -0.001302972 -0.002715409 -0.027801135 2 6 -0.001299815 0.002717123 0.027799547 3 6 0.001591852 -0.005739741 0.032975553 4 6 0.001592307 0.005739504 -0.032976813 5 1 0.006627803 0.000332787 0.014763724 6 1 0.006627033 -0.000332665 -0.014764289 7 1 0.000354001 -0.000717180 0.001943259 8 1 0.000353853 0.000716765 -0.001940529 9 6 0.003734129 -0.007451394 0.037543317 10 1 -0.029357136 -0.006371398 0.019757572 11 1 0.018352993 0.004706754 -0.005913234 12 6 0.003729037 0.007451619 -0.037542040 13 1 -0.029357876 0.006370604 -0.019753962 14 1 0.018354792 -0.004707367 0.005909030 ------------------------------------------------------------------- Cartesian Forces: Max 0.037543317 RMS 0.015941658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021728997 RMS 0.008918358 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00446 0.01292 0.01473 0.01680 0.02033 Eigenvalues --- 0.02277 0.02489 0.02754 0.02797 0.05837 Eigenvalues --- 0.05860 0.08805 0.09474 0.12301 0.13681 Eigenvalues --- 0.14947 0.15419 0.16000 0.16000 0.21777 Eigenvalues --- 0.21976 0.22115 0.27815 0.31393 0.32190 Eigenvalues --- 0.32513 0.32514 0.32514 0.32514 0.34955 Eigenvalues --- 0.34955 0.35060 0.35060 0.35973 0.54228 Eigenvalues --- 0.55966 RFO step: Lambda=-4.89092569D-02 EMin= 4.46268491D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.06614246 RMS(Int)= 0.00418636 Iteration 2 RMS(Cart)= 0.00412016 RMS(Int)= 0.00240771 Iteration 3 RMS(Cart)= 0.00000975 RMS(Int)= 0.00240769 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00240769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76204 -0.00082 0.00000 -0.00189 -0.00143 2.76060 R2 2.53444 0.00537 0.00000 0.00741 0.00761 2.54205 R3 2.05578 0.00121 0.00000 0.00260 0.00260 2.05838 R4 2.53444 0.00537 0.00000 0.00741 0.00761 2.54205 R5 2.05578 0.00121 0.00000 0.00260 0.00260 2.05838 R6 2.05749 0.00071 0.00000 0.00154 0.00154 2.05902 R7 2.83331 0.00868 0.00000 0.02010 0.01988 2.85319 R8 2.05749 0.00071 0.00000 0.00154 0.00154 2.05902 R9 2.83331 0.00868 0.00000 0.02011 0.01988 2.85319 R10 2.09915 0.01947 0.00000 0.04481 0.04481 2.14397 R11 2.09913 -0.01044 0.00000 -0.02403 -0.02403 2.07510 R12 2.91588 -0.00422 0.00000 -0.01071 -0.01105 2.90483 R13 2.09914 0.01947 0.00000 0.04481 0.04481 2.14395 R14 2.09914 -0.01044 0.00000 -0.02403 -0.02403 2.07510 A1 2.11143 -0.00040 0.00000 0.00098 -0.00157 2.10986 A2 2.04087 -0.00077 0.00000 0.00480 0.00248 2.04335 A3 2.07747 0.00484 0.00000 0.03260 0.03062 2.10809 A4 2.11143 -0.00040 0.00000 0.00098 -0.00158 2.10986 A5 2.04087 -0.00077 0.00000 0.00480 0.00248 2.04335 A6 2.07750 0.00484 0.00000 0.03260 0.03061 2.10811 A7 2.12683 -0.00061 0.00000 -0.00073 -0.00062 2.12622 A8 2.15287 0.00046 0.00000 -0.00163 -0.00291 2.14996 A9 2.00348 0.00015 0.00000 0.00236 0.00252 2.00600 A10 2.12683 -0.00060 0.00000 -0.00073 -0.00061 2.12622 A11 2.15287 0.00046 0.00000 -0.00164 -0.00291 2.14995 A12 2.00349 0.00015 0.00000 0.00237 0.00252 2.00601 A13 1.52100 0.02061 0.00000 0.17192 0.17356 1.69456 A14 2.19891 -0.01330 0.00000 -0.09561 -0.09561 2.10330 A15 2.01889 -0.00006 0.00000 0.00063 -0.00562 2.01327 A16 1.84109 -0.00388 0.00000 -0.01377 -0.00901 1.83208 A17 1.90478 -0.00702 0.00000 -0.02000 -0.02244 1.88234 A18 1.90480 0.00604 0.00000 0.00482 -0.00129 1.90351 A19 2.01888 -0.00007 0.00000 0.00062 -0.00562 2.01326 A20 1.52104 0.02061 0.00000 0.17191 0.17355 1.69459 A21 2.19890 -0.01330 0.00000 -0.09561 -0.09562 2.10328 A22 1.90480 -0.00702 0.00000 -0.02000 -0.02244 1.88237 A23 1.90477 0.00604 0.00000 0.00483 -0.00129 1.90348 A24 1.84110 -0.00388 0.00000 -0.01377 -0.00901 1.83209 D1 0.00009 0.01078 0.00000 0.10247 0.10254 0.10263 D2 -2.79296 -0.00174 0.00000 -0.02493 -0.02452 -2.81749 D3 -2.79288 -0.00174 0.00000 -0.02494 -0.02453 -2.81741 D4 0.69726 -0.01427 0.00000 -0.15234 -0.15160 0.54566 D5 -3.14150 -0.00835 0.00000 -0.06551 -0.06663 3.07505 D6 0.00013 -0.00236 0.00000 -0.01557 -0.01606 -0.01593 D7 -0.35569 0.00331 0.00000 0.05892 0.05937 -0.29632 D8 2.78595 0.00930 0.00000 0.10887 0.10994 2.89589 D9 3.14150 -0.00835 0.00000 -0.06550 -0.06662 3.07488 D10 -0.00006 -0.00236 0.00000 -0.01555 -0.01605 -0.01610 D11 -0.35579 0.00331 0.00000 0.05893 0.05938 -0.29641 D12 2.78584 0.00930 0.00000 0.10888 0.10995 2.89579 D13 -0.00017 -0.01290 0.00000 -0.14148 -0.14142 -0.14159 D14 1.91782 -0.01058 0.00000 -0.07895 -0.07623 1.84159 D15 -2.49590 -0.00235 0.00000 0.01547 0.01001 -2.48589 D16 3.14146 -0.00729 0.00000 -0.09475 -0.09403 3.04743 D17 -1.22374 -0.00497 0.00000 -0.03222 -0.02884 -1.25259 D18 0.64573 0.00325 0.00000 0.06220 0.05739 0.70312 D19 1.91759 -0.01058 0.00000 -0.07893 -0.07621 1.84138 D20 -2.49617 -0.00235 0.00000 0.01550 0.01004 -2.48613 D21 -0.00034 -0.01290 0.00000 -0.14147 -0.14141 -0.14175 D22 -1.22397 -0.00497 0.00000 -0.03220 -0.02883 -1.25279 D23 0.64546 0.00325 0.00000 0.06223 0.05742 0.70289 D24 3.14129 -0.00729 0.00000 -0.09474 -0.09402 3.04726 D25 0.00035 0.01953 0.00000 0.20904 0.20852 0.20887 D26 -1.67906 -0.00110 0.00000 0.01637 0.01649 -1.66257 D27 2.60035 0.00404 0.00000 0.04099 0.03967 2.64002 D28 -1.67900 -0.00110 0.00000 0.01636 0.01647 -1.66252 D29 2.92478 -0.02173 0.00000 -0.17631 -0.17556 2.74922 D30 0.92101 -0.01659 0.00000 -0.15169 -0.15238 0.76863 D31 2.60043 0.00404 0.00000 0.04098 0.03966 2.64008 D32 0.92102 -0.01659 0.00000 -0.15169 -0.15238 0.76865 D33 -1.08275 -0.01144 0.00000 -0.12707 -0.12920 -1.21195 Item Value Threshold Converged? Maximum Force 0.021729 0.000450 NO RMS Force 0.008918 0.000300 NO Maximum Displacement 0.183700 0.001800 NO RMS Displacement 0.066187 0.001200 NO Predicted change in Energy=-3.319251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291941 0.728485 -0.053511 2 6 0 1.291965 -0.728436 0.053546 3 6 0 0.139064 -1.421470 0.045047 4 6 0 0.139012 1.421476 -0.045117 5 1 0 2.225938 1.203800 -0.350477 6 1 0 2.225974 -1.203720 0.350525 7 1 0 0.123393 -2.510809 0.062321 8 1 0 0.123295 2.510812 -0.062549 9 6 0 -1.217979 0.766761 0.052599 10 1 0 -1.428427 1.041238 1.133131 11 1 0 -2.071103 1.164996 -0.512556 12 6 0 -1.217958 -0.766805 -0.052574 13 1 0 -1.428522 -1.041317 -1.133066 14 1 0 -2.071002 -1.165047 0.512703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460849 0.000000 3 C 2.441546 1.345195 0.000000 4 C 1.345196 2.441548 2.844376 0.000000 5 H 1.089249 2.183821 3.376911 2.120352 0.000000 6 H 2.183822 1.089249 2.120360 3.376922 2.507500 7 H 3.445570 2.131313 1.089588 3.933784 4.288289 8 H 2.131315 3.445577 3.933786 1.089589 2.492447 9 C 2.512453 2.921546 2.574875 1.509842 3.494859 10 H 2.984348 3.420202 3.115427 1.997426 3.947392 11 H 3.422182 3.900742 3.447546 2.273519 4.300272 12 C 2.921555 2.512459 1.509843 2.574878 3.979001 13 H 3.420315 2.984459 1.997446 3.115469 4.359825 14 H 3.900698 3.422135 2.273510 3.447524 4.981989 6 7 8 9 10 6 H 0.000000 7 H 2.492467 0.000000 8 H 4.288315 5.023174 0.000000 9 C 3.978991 3.541446 2.203177 0.000000 10 H 4.359697 4.021420 2.448906 1.134537 0.000000 11 H 4.982027 4.319472 2.613256 1.098095 1.771054 12 C 3.494861 2.203174 3.541445 1.537168 2.172375 13 H 3.947500 2.448836 4.021413 2.172389 3.077772 14 H 4.300210 2.613291 4.319467 2.161302 2.380236 11 12 13 14 11 H 0.000000 12 C 2.161318 0.000000 13 H 2.380286 1.134529 0.000000 14 H 2.545635 1.098098 1.771058 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.286168 -0.729075 -0.043568 2 6 0 -1.286111 0.729171 0.043610 3 6 0 -0.133171 1.421961 0.025658 4 6 0 -0.133277 -1.421951 -0.025726 5 1 0 -2.220192 -1.208343 -0.334023 6 1 0 -2.220092 1.208513 0.334080 7 1 0 -0.117438 2.511433 0.028075 8 1 0 -0.117621 -2.511425 -0.028300 9 6 0 1.223750 -0.766040 0.063049 10 1 0 1.434185 -1.025767 1.147224 11 1 0 2.076851 -1.171994 -0.496623 12 6 0 1.223815 0.765949 -0.063028 13 1 0 1.434391 1.025688 -1.147163 14 1 0 2.076882 1.171815 0.496765 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0819045 4.9383350 2.5954232 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5954174405 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004676 0.000000 0.000002 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.479186245610E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0024 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 -0.006192168 0.000744348 -0.017162682 2 6 -0.006190807 -0.000743364 0.017160690 3 6 -0.005589585 0.000776975 0.014179465 4 6 -0.005590058 -0.000777534 -0.014178775 5 1 0.002492983 0.000439971 0.010453998 6 1 0.002492731 -0.000440158 -0.010454458 7 1 -0.000377055 0.000987869 0.003127348 8 1 -0.000377016 -0.000988726 -0.003124525 9 6 0.011206476 -0.000410551 0.037564096 10 1 -0.010628283 -0.004498380 -0.002092715 11 1 0.009088322 0.006192797 -0.006090279 12 6 0.011202968 0.000411667 -0.037561937 13 1 -0.010627708 0.004498626 0.002092186 14 1 0.009089199 -0.006193539 0.006087590 ------------------------------------------------------------------- Cartesian Forces: Max 0.037564096 RMS 0.010965744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010861852 RMS 0.004472632 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.08D-02 DEPred=-3.32D-02 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 5.0454D-01 1.8544D+00 Trust test= 9.28D-01 RLast= 6.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.01288 0.01478 0.01682 0.02010 Eigenvalues --- 0.02177 0.02425 0.03166 0.03468 0.05689 Eigenvalues --- 0.06043 0.08915 0.09717 0.10840 0.12941 Eigenvalues --- 0.15500 0.15746 0.15983 0.15986 0.21716 Eigenvalues --- 0.22029 0.22046 0.27817 0.31361 0.31873 Eigenvalues --- 0.32500 0.32513 0.32514 0.34905 0.34955 Eigenvalues --- 0.35039 0.35060 0.35965 0.36720 0.54186 Eigenvalues --- 0.56694 RFO step: Lambda=-1.32115868D-02 EMin= 4.59572846D-03 Quartic linear search produced a step of 1.00960. Iteration 1 RMS(Cart)= 0.07451479 RMS(Int)= 0.01262512 Iteration 2 RMS(Cart)= 0.00876811 RMS(Int)= 0.00728802 Iteration 3 RMS(Cart)= 0.00010007 RMS(Int)= 0.00728747 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00728747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76060 0.00087 -0.00145 0.00460 0.00533 2.76593 R2 2.54205 -0.00369 0.00768 -0.02090 -0.01209 2.52997 R3 2.05838 -0.00052 0.00263 -0.00569 -0.00307 2.05532 R4 2.54205 -0.00369 0.00768 -0.02090 -0.01208 2.52997 R5 2.05838 -0.00052 0.00262 -0.00569 -0.00307 2.05532 R6 2.05902 -0.00093 0.00155 -0.00670 -0.00515 2.05388 R7 2.85319 -0.00806 0.02007 -0.06785 -0.04877 2.80442 R8 2.05902 -0.00093 0.00155 -0.00670 -0.00515 2.05388 R9 2.85319 -0.00806 0.02007 -0.06785 -0.04877 2.80442 R10 2.14397 -0.00111 0.04524 -0.05708 -0.01184 2.13213 R11 2.07510 -0.00168 -0.02426 0.01761 -0.00664 2.06845 R12 2.90483 0.00147 -0.01116 0.02403 0.01075 2.91558 R13 2.14395 -0.00111 0.04524 -0.05707 -0.01183 2.13212 R14 2.07510 -0.00168 -0.02426 0.01761 -0.00665 2.06846 A1 2.10986 0.00042 -0.00159 0.00506 -0.00482 2.10504 A2 2.04335 -0.00085 0.00250 0.00406 -0.00220 2.04115 A3 2.10809 0.00179 0.03091 0.00652 0.02878 2.13687 A4 2.10986 0.00042 -0.00159 0.00506 -0.00482 2.10503 A5 2.04335 -0.00085 0.00250 0.00406 -0.00219 2.04116 A6 2.10811 0.00179 0.03090 0.00651 0.02877 2.13687 A7 2.12622 0.00108 -0.00062 0.01322 0.01350 2.13972 A8 2.14996 -0.00188 -0.00293 -0.01725 -0.02344 2.12652 A9 2.00600 0.00070 0.00254 0.00481 0.00820 2.01420 A10 2.12622 0.00108 -0.00062 0.01322 0.01350 2.13972 A11 2.14995 -0.00188 -0.00294 -0.01725 -0.02344 2.12651 A12 2.00601 0.00070 0.00254 0.00481 0.00820 2.01421 A13 1.69456 0.00864 0.17522 0.00635 0.18506 1.87962 A14 2.10330 -0.00984 -0.09653 -0.08053 -0.17779 1.92551 A15 2.01327 0.00043 -0.00567 0.00378 -0.02116 1.99211 A16 1.83208 -0.00092 -0.00910 0.02152 0.02523 1.85731 A17 1.88234 -0.00151 -0.02265 0.05160 0.02216 1.90450 A18 1.90351 0.00421 -0.00130 0.01741 -0.00362 1.89989 A19 2.01326 0.00043 -0.00567 0.00378 -0.02115 1.99211 A20 1.69459 0.00864 0.17521 0.00635 0.18505 1.87964 A21 2.10328 -0.00984 -0.09654 -0.08053 -0.17779 1.92549 A22 1.88237 -0.00151 -0.02265 0.05159 0.02215 1.90452 A23 1.90348 0.00421 -0.00130 0.01742 -0.00361 1.89987 A24 1.83209 -0.00092 -0.00909 0.02151 0.02522 1.85731 D1 0.10263 0.00560 0.10352 0.03075 0.13399 0.23662 D2 -2.81749 -0.00142 -0.02476 -0.04809 -0.07101 -2.88850 D3 -2.81741 -0.00142 -0.02477 -0.04811 -0.07103 -2.88845 D4 0.54566 -0.00844 -0.15305 -0.12696 -0.27604 0.26962 D5 3.07505 -0.00353 -0.06727 0.02433 -0.04452 3.03053 D6 -0.01593 -0.00098 -0.01622 0.00446 -0.01182 -0.02775 D7 -0.29632 0.00341 0.05994 0.10580 0.16780 -0.12851 D8 2.89589 0.00596 0.11100 0.08593 0.20050 3.09639 D9 3.07488 -0.00353 -0.06726 0.02436 -0.04447 3.03041 D10 -0.01610 -0.00098 -0.01620 0.00450 -0.01177 -0.02787 D11 -0.29641 0.00341 0.05995 0.10581 0.16783 -0.12858 D12 2.89579 0.00596 0.11101 0.08595 0.20053 3.09632 D13 -0.14159 -0.00697 -0.14278 -0.06395 -0.20263 -0.34421 D14 1.84159 -0.00364 -0.07696 0.00074 -0.06843 1.77315 D15 -2.48589 -0.00249 0.01011 0.00129 -0.00387 -2.48976 D16 3.04743 -0.00460 -0.09494 -0.08284 -0.17236 2.87507 D17 -1.25259 -0.00127 -0.02912 -0.01815 -0.03816 -1.29075 D18 0.70312 -0.00012 0.05795 -0.01760 0.02641 0.72953 D19 1.84138 -0.00364 -0.07694 0.00079 -0.06837 1.77301 D20 -2.48613 -0.00249 0.01014 0.00135 -0.00378 -2.48991 D21 -0.14175 -0.00697 -0.14276 -0.06392 -0.20258 -0.34433 D22 -1.25279 -0.00126 -0.02910 -0.01811 -0.03810 -1.29090 D23 0.70289 -0.00012 0.05797 -0.01754 0.02649 0.72938 D24 3.04726 -0.00460 -0.09493 -0.08281 -0.17231 2.87495 D25 0.20887 0.01086 0.21052 0.09278 0.30124 0.51011 D26 -1.66257 0.00112 0.01664 0.05253 0.06914 -1.59344 D27 2.64002 0.00086 0.04005 -0.00803 0.02949 2.66951 D28 -1.66252 0.00112 0.01663 0.05253 0.06912 -1.59340 D29 2.74922 -0.00862 -0.17724 0.01228 -0.16298 2.58624 D30 0.76863 -0.00887 -0.15384 -0.04828 -0.20263 0.56600 D31 2.64008 0.00086 0.04004 -0.00805 0.02947 2.66955 D32 0.76865 -0.00887 -0.15384 -0.04830 -0.20264 0.56601 D33 -1.21195 -0.00913 -0.13044 -0.10886 -0.24228 -1.45423 Item Value Threshold Converged? Maximum Force 0.010862 0.000450 NO RMS Force 0.004473 0.000300 NO Maximum Displacement 0.201546 0.001800 NO RMS Displacement 0.079459 0.001200 NO Predicted change in Energy=-1.577055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264099 0.722438 -0.117036 2 6 0 1.264124 -0.722389 0.117048 3 6 0 0.119945 -1.417086 0.091788 4 6 0 0.119891 1.417090 -0.091837 5 1 0 2.224812 1.188189 -0.324497 6 1 0 2.224850 -1.188109 0.324513 7 1 0 0.091674 -2.501414 0.160416 8 1 0 0.091570 2.501409 -0.160577 9 6 0 -1.190539 0.759180 0.136826 10 1 0 -1.482714 0.941059 1.211327 11 1 0 -1.964449 1.229418 -0.478024 12 6 0 -1.190523 -0.759219 -0.136797 13 1 0 -1.482788 -0.941127 -1.211263 14 1 0 -1.964360 -1.229474 0.478136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463667 0.000000 3 C 2.435212 1.338801 0.000000 4 C 1.338801 2.435215 2.840118 0.000000 5 H 1.087627 2.183619 3.375087 2.130074 0.000000 6 H 2.183621 1.087626 2.130075 3.375095 2.463333 7 H 3.441625 2.131068 1.086866 3.926716 4.289357 8 H 2.131070 3.441633 3.926716 1.086865 2.510406 9 C 2.468004 2.867195 2.540773 1.484035 3.472965 10 H 3.058974 3.392584 3.063124 2.119714 4.020644 11 H 3.287988 3.819339 3.416630 2.128106 4.192276 12 C 2.867205 2.468012 1.484036 2.540773 3.936005 13 H 3.392664 3.059050 2.119724 3.063150 4.366536 14 H 3.819311 3.287952 2.128095 3.416618 4.902905 6 7 8 9 10 6 H 0.000000 7 H 2.510406 0.000000 8 H 4.289376 5.013111 0.000000 9 C 3.935993 3.503726 2.183487 0.000000 10 H 4.366443 3.928579 2.606757 1.128272 0.000000 11 H 4.902931 4.307476 2.438432 1.094578 1.780204 12 C 3.472970 2.183485 3.503716 1.542856 2.189465 13 H 4.020720 2.606709 3.928563 2.189475 3.067828 14 H 4.192230 2.438452 4.307470 2.161027 2.341104 11 12 13 14 11 H 0.000000 12 C 2.161036 0.000000 13 H 2.341133 1.128268 0.000000 14 H 2.638256 1.094581 1.780204 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262779 -0.725875 -0.092602 2 6 0 -1.262690 0.726024 0.092628 3 6 0 -0.118457 1.419385 0.043950 4 6 0 -0.118625 -1.419371 -0.043998 5 1 0 -2.223529 -1.198282 -0.284235 6 1 0 -2.223379 1.198550 0.284274 7 1 0 -0.090102 2.505409 0.075975 8 1 0 -0.090388 -2.505394 -0.076134 9 6 0 1.191858 -0.754226 0.162344 10 1 0 1.484027 -0.899791 1.242365 11 1 0 1.965727 -1.244990 -0.436304 12 6 0 1.191957 0.754083 -0.162326 13 1 0 1.484229 0.899632 -1.242317 14 1 0 1.965835 1.244747 0.436396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0842348 5.0788938 2.6627057 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.1713117010 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006102 -0.000001 0.000011 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.327108381943E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0017 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 0.005665986 -0.000593999 0.000149095 2 6 0.005665221 0.000594623 -0.000150042 3 6 0.005612323 -0.006414901 -0.001827618 4 6 0.005612232 0.006415158 0.001826711 5 1 0.000355316 0.000148723 0.001896149 6 1 0.000355693 -0.000148855 -0.001896504 7 1 0.000571000 -0.000778448 0.003516868 8 1 0.000571190 0.000778303 -0.003515113 9 6 -0.007547830 -0.005741051 0.011456638 10 1 0.000786358 -0.001246682 -0.006480492 11 1 -0.005443312 0.003440805 -0.002755899 12 6 -0.007548063 0.005740329 -0.011454827 13 1 0.000787250 0.001247330 0.006479477 14 1 -0.005443365 -0.003441336 0.002755558 ------------------------------------------------------------------- Cartesian Forces: Max 0.011456638 RMS 0.004576817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013148725 RMS 0.003022891 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.52D-02 DEPred=-1.58D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 9.02D-01 DXNew= 8.4853D-01 2.7061D+00 Trust test= 9.64D-01 RLast= 9.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.01288 0.01484 0.01695 0.01899 Eigenvalues --- 0.02130 0.02387 0.03671 0.03858 0.05447 Eigenvalues --- 0.05905 0.08825 0.09637 0.10054 0.12311 Eigenvalues --- 0.15924 0.15948 0.15967 0.15999 0.21266 Eigenvalues --- 0.21587 0.21998 0.27649 0.31261 0.32486 Eigenvalues --- 0.32513 0.32514 0.33954 0.34899 0.34955 Eigenvalues --- 0.35044 0.35060 0.35814 0.37403 0.54028 Eigenvalues --- 0.57357 RFO step: Lambda=-2.67092996D-03 EMin= 5.21674049D-03 Quartic linear search produced a step of -0.02321. Iteration 1 RMS(Cart)= 0.02349281 RMS(Int)= 0.00038731 Iteration 2 RMS(Cart)= 0.00038766 RMS(Int)= 0.00015542 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76593 0.00151 -0.00012 0.00426 0.00407 2.77000 R2 2.52997 0.00627 0.00028 0.00951 0.00975 2.53971 R3 2.05532 0.00002 0.00007 -0.00029 -0.00022 2.05510 R4 2.52997 0.00627 0.00028 0.00951 0.00975 2.53971 R5 2.05532 0.00002 0.00007 -0.00029 -0.00022 2.05510 R6 2.05388 0.00098 0.00012 0.00221 0.00233 2.05620 R7 2.80442 0.01315 0.00113 0.03449 0.03565 2.84008 R8 2.05388 0.00098 0.00012 0.00221 0.00233 2.05620 R9 2.80442 0.01315 0.00113 0.03450 0.03566 2.84008 R10 2.13213 -0.00658 0.00027 -0.02145 -0.02117 2.11095 R11 2.06845 0.00687 0.00015 0.02022 0.02037 2.08882 R12 2.91558 0.00164 -0.00025 0.00560 0.00544 2.92101 R13 2.13212 -0.00658 0.00027 -0.02144 -0.02117 2.11095 R14 2.06846 0.00687 0.00015 0.02022 0.02037 2.08883 A1 2.10504 0.00007 0.00011 0.00088 0.00112 2.10616 A2 2.04115 -0.00024 0.00005 -0.00274 -0.00254 2.03862 A3 2.13687 0.00017 -0.00067 0.00198 0.00146 2.13833 A4 2.10503 0.00007 0.00011 0.00088 0.00112 2.10616 A5 2.04116 -0.00024 0.00005 -0.00274 -0.00254 2.03862 A6 2.13687 0.00017 -0.00067 0.00198 0.00146 2.13833 A7 2.13972 -0.00146 -0.00031 -0.00597 -0.00665 2.13306 A8 2.12652 0.00103 0.00054 0.00507 0.00538 2.13190 A9 2.01420 0.00050 -0.00019 0.00413 0.00357 2.01777 A10 2.13972 -0.00147 -0.00031 -0.00597 -0.00665 2.13307 A11 2.12651 0.00103 0.00054 0.00507 0.00538 2.13189 A12 2.01421 0.00050 -0.00019 0.00412 0.00357 2.01778 A13 1.87962 0.00018 -0.00429 0.01703 0.01264 1.89226 A14 1.92551 0.00098 0.00413 -0.00924 -0.00510 1.92041 A15 1.99211 -0.00100 0.00049 -0.00524 -0.00432 1.98780 A16 1.85731 -0.00073 -0.00059 -0.00727 -0.00802 1.84929 A17 1.90450 0.00044 -0.00051 0.00001 -0.00044 1.90406 A18 1.89989 0.00013 0.00008 0.00462 0.00495 1.90483 A19 1.99211 -0.00100 0.00049 -0.00524 -0.00432 1.98780 A20 1.87964 0.00018 -0.00429 0.01703 0.01264 1.89228 A21 1.92549 0.00098 0.00413 -0.00923 -0.00509 1.92040 A22 1.90452 0.00044 -0.00051 0.00000 -0.00045 1.90407 A23 1.89987 0.00013 0.00008 0.00463 0.00495 1.90483 A24 1.85731 -0.00073 -0.00059 -0.00728 -0.00802 1.84929 D1 0.23662 -0.00104 -0.00311 -0.02872 -0.03185 0.20477 D2 -2.88850 -0.00097 0.00165 -0.03701 -0.03541 -2.92391 D3 -2.88845 -0.00097 0.00165 -0.03703 -0.03544 -2.92388 D4 0.26962 -0.00090 0.00641 -0.04532 -0.03900 0.23062 D5 3.03053 0.00134 0.00103 0.07088 0.07182 3.10236 D6 -0.02775 0.00038 0.00027 0.02185 0.02218 -0.00557 D7 -0.12851 0.00127 -0.00389 0.07962 0.07559 -0.05293 D8 3.09639 0.00030 -0.00465 0.03059 0.02594 3.12233 D9 3.03041 0.00134 0.00103 0.07093 0.07187 3.10228 D10 -0.02787 0.00038 0.00027 0.02190 0.02223 -0.00564 D11 -0.12858 0.00127 -0.00389 0.07963 0.07560 -0.05298 D12 3.09632 0.00030 -0.00465 0.03061 0.02596 3.12228 D13 -0.34421 -0.00031 0.00470 -0.01138 -0.00671 -0.35092 D14 1.77315 -0.00027 0.00159 -0.00253 -0.00098 1.77217 D15 -2.48976 -0.00052 0.00009 -0.00650 -0.00617 -2.49592 D16 2.87507 -0.00112 0.00400 -0.05664 -0.05281 2.82226 D17 -1.29075 -0.00108 0.00089 -0.04778 -0.04708 -1.33783 D18 0.72953 -0.00132 -0.00061 -0.05176 -0.05227 0.67726 D19 1.77301 -0.00027 0.00159 -0.00247 -0.00092 1.77208 D20 -2.48991 -0.00051 0.00009 -0.00644 -0.00611 -2.49601 D21 -0.34433 -0.00031 0.00470 -0.01133 -0.00666 -0.35099 D22 -1.29090 -0.00108 0.00088 -0.04773 -0.04703 -1.33792 D23 0.72938 -0.00132 -0.00061 -0.05170 -0.05221 0.67717 D24 2.87495 -0.00112 0.00400 -0.05659 -0.05277 2.82219 D25 0.51011 -0.00102 -0.00699 0.00098 -0.00597 0.50414 D26 -1.59344 -0.00089 -0.00160 -0.01736 -0.01897 -1.61241 D27 2.66951 -0.00034 -0.00068 -0.01124 -0.01189 2.65762 D28 -1.59340 -0.00089 -0.00160 -0.01738 -0.01899 -1.61239 D29 2.58624 -0.00077 0.00378 -0.03572 -0.03199 2.55425 D30 0.56600 -0.00022 0.00470 -0.02960 -0.02491 0.54110 D31 2.66955 -0.00034 -0.00068 -0.01126 -0.01190 2.65765 D32 0.56601 -0.00022 0.00470 -0.02960 -0.02491 0.54110 D33 -1.45423 0.00033 0.00562 -0.02348 -0.01783 -1.47205 Item Value Threshold Converged? Maximum Force 0.013149 0.000450 NO RMS Force 0.003023 0.000300 NO Maximum Displacement 0.079729 0.001800 NO RMS Displacement 0.023444 0.001200 NO Predicted change in Energy=-1.417872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277885 0.725674 -0.102906 2 6 0 1.277911 -0.725626 0.102896 3 6 0 0.128059 -1.421066 0.082173 4 6 0 0.128007 1.421072 -0.082205 5 1 0 2.242091 1.195559 -0.282337 6 1 0 2.242134 -1.195480 0.282322 7 1 0 0.102294 -2.502868 0.196169 8 1 0 0.102195 2.502864 -0.196271 9 6 0 -1.202670 0.759604 0.142473 10 1 0 -1.508200 0.932521 1.202940 11 1 0 -1.976647 1.245004 -0.479752 12 6 0 -1.202651 -0.759644 -0.142440 13 1 0 -1.508247 -0.932583 -1.202883 14 1 0 -1.976569 -1.245066 0.479844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465820 0.000000 3 C 2.442303 1.343959 0.000000 4 C 1.343959 2.442305 2.846887 0.000000 5 H 1.087512 2.183805 3.383597 2.135477 0.000000 6 H 2.183806 1.087511 2.135476 3.383601 2.456809 7 H 3.448905 2.132924 1.088097 3.933886 4.299543 8 H 2.132925 3.448907 3.933882 1.088096 2.509105 9 C 2.492892 2.891497 2.555347 1.502903 3.498128 10 H 3.083876 3.423736 3.077797 2.137160 4.042267 11 H 3.317181 3.849027 3.442887 2.149095 4.223644 12 C 2.891503 2.492897 1.502904 2.555347 3.963413 13 H 3.423784 3.083921 2.137167 3.077814 4.409244 14 H 3.849011 3.317160 2.149088 3.442881 4.933018 6 7 8 9 10 6 H 0.000000 7 H 2.509103 0.000000 8 H 4.299551 5.021092 0.000000 9 C 3.963405 3.514191 2.203719 0.000000 10 H 4.409187 3.925452 2.648990 1.117068 0.000000 11 H 4.933034 4.338825 2.446254 1.105358 1.774413 12 C 3.498130 2.203717 3.514183 1.545733 2.183307 13 H 4.042314 2.648959 3.925442 2.183313 3.044109 14 H 4.223615 2.446264 4.338822 2.175188 2.341820 11 12 13 14 11 H 0.000000 12 C 2.175192 0.000000 13 H 2.341837 1.117066 0.000000 14 H 2.668571 1.105360 1.774413 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274315 -0.728379 -0.081139 2 6 0 -1.274285 0.728429 0.081154 3 6 0 -0.124407 1.422894 0.039625 4 6 0 -0.124464 -1.422889 -0.039653 5 1 0 -2.238542 -1.203385 -0.246423 6 1 0 -2.238488 1.203477 0.246452 7 1 0 -0.098600 2.507621 0.121206 8 1 0 -0.098694 -2.507611 -0.121304 9 6 0 1.206240 -0.755047 0.165123 10 1 0 1.511775 -0.896172 1.230287 11 1 0 1.980192 -1.258874 -0.442308 12 6 0 1.206276 0.754997 -0.165113 13 1 0 1.511868 0.896123 -1.230257 14 1 0 1.980218 1.258789 0.442365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0608726 4.9900412 2.6288529 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7383712506 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000435 -0.000001 -0.000020 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.312864291439E-01 A.U. after 11 cycles NFock= 10 Conv=0.19D-08 -V/T= 1.0016 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 -0.002402664 -0.000037798 0.000226440 2 6 -0.002403320 0.000037965 -0.000226594 3 6 0.001001442 0.001913452 -0.000536601 4 6 0.001001468 -0.001913914 0.000536210 5 1 -0.000282981 0.000279854 0.001084958 6 1 -0.000282690 -0.000279879 -0.001085473 7 1 -0.000256692 0.000743839 0.000756146 8 1 -0.000256586 -0.000743623 -0.000754831 9 6 0.001299376 -0.002157946 0.002892277 10 1 0.001274728 0.000103580 -0.002554463 11 1 -0.000633162 0.000592095 -0.000311141 12 6 0.001299087 0.002157630 -0.002891152 13 1 0.001275132 -0.000103161 0.002553791 14 1 -0.000633139 -0.000592091 0.000310434 ------------------------------------------------------------------- Cartesian Forces: Max 0.002892277 RMS 0.001327718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003139281 RMS 0.000924222 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.42D-03 DEPred=-1.42D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.4270D+00 6.9501D-01 Trust test= 1.00D+00 RLast= 2.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00525 0.01291 0.01513 0.01624 0.01685 Eigenvalues --- 0.02122 0.02388 0.03678 0.03862 0.05440 Eigenvalues --- 0.05902 0.08857 0.09615 0.09994 0.12301 Eigenvalues --- 0.15937 0.15992 0.15999 0.16059 0.21273 Eigenvalues --- 0.21416 0.21997 0.27551 0.30827 0.31271 Eigenvalues --- 0.32513 0.32514 0.32521 0.34900 0.34955 Eigenvalues --- 0.35045 0.35060 0.35836 0.41241 0.54045 Eigenvalues --- 0.64487 RFO step: Lambda=-3.21595356D-04 EMin= 5.24875035D-03 Quartic linear search produced a step of 0.07551. Iteration 1 RMS(Cart)= 0.01151437 RMS(Int)= 0.00008123 Iteration 2 RMS(Cart)= 0.00008717 RMS(Int)= 0.00001877 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77000 -0.00149 0.00031 -0.00411 -0.00380 2.76619 R2 2.53971 -0.00314 0.00074 -0.00500 -0.00427 2.53545 R3 2.05510 -0.00031 -0.00002 -0.00086 -0.00088 2.05422 R4 2.53971 -0.00314 0.00074 -0.00500 -0.00427 2.53545 R5 2.05510 -0.00031 -0.00002 -0.00086 -0.00088 2.05422 R6 2.05620 -0.00065 0.00018 -0.00177 -0.00160 2.05461 R7 2.84008 -0.00220 0.00269 -0.00425 -0.00155 2.83852 R8 2.05620 -0.00065 0.00018 -0.00177 -0.00159 2.05461 R9 2.84008 -0.00220 0.00269 -0.00425 -0.00155 2.83852 R10 2.11095 -0.00276 -0.00160 -0.00925 -0.01085 2.10010 R11 2.08882 0.00088 0.00154 0.00368 0.00522 2.09404 R12 2.92101 -0.00243 0.00041 -0.00965 -0.00923 2.91178 R13 2.11095 -0.00276 -0.00160 -0.00925 -0.01085 2.10010 R14 2.08883 0.00088 0.00154 0.00368 0.00522 2.09405 A1 2.10616 -0.00004 0.00008 -0.00067 -0.00064 2.10552 A2 2.03862 0.00031 -0.00019 0.00226 0.00208 2.04070 A3 2.13833 -0.00028 0.00011 -0.00151 -0.00138 2.13695 A4 2.10616 -0.00003 0.00008 -0.00066 -0.00064 2.10552 A5 2.03862 0.00031 -0.00019 0.00226 0.00208 2.04070 A6 2.13833 -0.00028 0.00011 -0.00151 -0.00138 2.13695 A7 2.13306 0.00012 -0.00050 0.00068 0.00017 2.13324 A8 2.13190 0.00017 0.00041 0.00076 0.00110 2.13299 A9 2.01777 -0.00028 0.00027 -0.00139 -0.00113 2.01664 A10 2.13307 0.00012 -0.00050 0.00068 0.00017 2.13324 A11 2.13189 0.00017 0.00041 0.00077 0.00110 2.13299 A12 2.01778 -0.00029 0.00027 -0.00139 -0.00113 2.01665 A13 1.89226 -0.00048 0.00095 -0.00314 -0.00219 1.89008 A14 1.92041 -0.00003 -0.00039 -0.00028 -0.00065 1.91977 A15 1.98780 -0.00012 -0.00033 -0.00208 -0.00243 1.98537 A16 1.84929 -0.00007 -0.00061 -0.00053 -0.00115 1.84814 A17 1.90406 0.00062 -0.00003 0.00535 0.00532 1.90938 A18 1.90483 0.00010 0.00037 0.00083 0.00120 1.90603 A19 1.98780 -0.00012 -0.00033 -0.00208 -0.00243 1.98537 A20 1.89228 -0.00048 0.00095 -0.00314 -0.00219 1.89008 A21 1.92040 -0.00003 -0.00038 -0.00027 -0.00064 1.91976 A22 1.90407 0.00062 -0.00003 0.00534 0.00532 1.90939 A23 1.90483 0.00010 0.00037 0.00083 0.00120 1.90603 A24 1.84929 -0.00007 -0.00061 -0.00053 -0.00115 1.84814 D1 0.20477 -0.00044 -0.00240 -0.01947 -0.02186 0.18291 D2 -2.92391 -0.00047 -0.00267 -0.02607 -0.02874 -2.95265 D3 -2.92388 -0.00047 -0.00268 -0.02608 -0.02876 -2.95264 D4 0.23062 -0.00051 -0.00294 -0.03268 -0.03563 0.19499 D5 3.10236 0.00050 0.00542 0.02001 0.02542 3.12778 D6 -0.00557 0.00036 0.00167 0.01809 0.01977 0.01420 D7 -0.05293 0.00054 0.00571 0.02704 0.03273 -0.02020 D8 3.12233 0.00040 0.00196 0.02511 0.02708 -3.13378 D9 3.10228 0.00050 0.00543 0.02004 0.02546 3.12774 D10 -0.00564 0.00036 0.00168 0.01812 0.01981 0.01417 D11 -0.05298 0.00054 0.00571 0.02706 0.03275 -0.02022 D12 3.12228 0.00040 0.00196 0.02513 0.02710 -3.13380 D13 -0.35092 -0.00013 -0.00051 -0.01573 -0.01624 -0.36717 D14 1.77217 0.00023 -0.00007 -0.01256 -0.01264 1.75953 D15 -2.49592 -0.00015 -0.00047 -0.01512 -0.01559 -2.51151 D16 2.82226 -0.00027 -0.00399 -0.01757 -0.02156 2.80069 D17 -1.33783 0.00009 -0.00356 -0.01440 -0.01796 -1.35580 D18 0.67726 -0.00029 -0.00395 -0.01695 -0.02091 0.65635 D19 1.77208 0.00023 -0.00007 -0.01252 -0.01260 1.75949 D20 -2.49601 -0.00015 -0.00046 -0.01507 -0.01554 -2.51155 D21 -0.35099 -0.00013 -0.00050 -0.01570 -0.01621 -0.36720 D22 -1.33792 0.00009 -0.00355 -0.01436 -0.01792 -1.35584 D23 0.67717 -0.00029 -0.00394 -0.01691 -0.02086 0.65631 D24 2.82219 -0.00027 -0.00398 -0.01754 -0.02153 2.80066 D25 0.50414 -0.00003 -0.00045 0.01275 0.01227 0.51641 D26 -1.61241 0.00022 -0.00143 0.01430 0.01286 -1.59955 D27 2.65762 -0.00008 -0.00090 0.01155 0.01064 2.66826 D28 -1.61239 0.00022 -0.00143 0.01429 0.01285 -1.59954 D29 2.55425 0.00046 -0.00242 0.01584 0.01343 2.56768 D30 0.54110 0.00016 -0.00188 0.01309 0.01121 0.55231 D31 2.65765 -0.00009 -0.00090 0.01154 0.01062 2.66827 D32 0.54110 0.00016 -0.00188 0.01309 0.01121 0.55231 D33 -1.47205 -0.00014 -0.00135 0.01035 0.00899 -1.46306 Item Value Threshold Converged? Maximum Force 0.003139 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.047488 0.001800 NO RMS Displacement 0.011523 0.001200 NO Predicted change in Energy=-1.676215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276871 0.725351 -0.097898 2 6 0 1.276898 -0.725306 0.097872 3 6 0 0.127321 -1.417016 0.084836 4 6 0 0.127269 1.417021 -0.084854 5 1 0 2.241482 1.200546 -0.257233 6 1 0 2.241528 -1.200468 0.257192 7 1 0 0.098450 -2.496077 0.214879 8 1 0 0.098356 2.496076 -0.214931 9 6 0 -1.201977 0.756526 0.145586 10 1 0 -1.498638 0.929040 1.202599 11 1 0 -1.980707 1.246586 -0.471949 12 6 0 -1.201957 -0.756567 -0.145552 13 1 0 -1.498663 -0.929097 -1.202549 14 1 0 -1.980641 -1.246652 0.472025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463807 0.000000 3 C 2.438154 1.341701 0.000000 4 C 1.341701 2.438155 2.839112 0.000000 5 H 1.087048 2.182986 3.382058 2.132246 0.000000 6 H 2.182987 1.087047 2.132245 3.382060 2.455504 7 H 3.444431 2.130273 1.087253 3.924666 4.298895 8 H 2.130273 3.444432 3.924664 1.087252 2.504631 9 C 2.490972 2.888412 2.548530 1.502082 3.495257 10 H 3.071845 3.414804 3.065472 2.130548 4.024093 11 H 3.320153 3.850331 3.442175 2.149990 4.227896 12 C 2.888414 2.490974 1.502082 2.548531 3.962327 13 H 3.414827 3.071867 2.130551 3.065480 4.406551 14 H 3.850323 3.320143 2.149986 3.442172 4.934259 6 7 8 9 10 6 H 0.000000 7 H 2.504631 0.000000 8 H 4.298898 5.010622 0.000000 9 C 3.962323 3.503618 2.201561 0.000000 10 H 4.406522 3.906112 2.648657 1.111326 0.000000 11 H 4.934267 4.336146 2.439219 1.108120 1.771254 12 C 3.495259 2.201560 3.503614 1.540848 2.178716 13 H 4.024116 2.648641 3.906107 2.178719 3.039311 14 H 4.227883 2.439223 4.336145 2.173845 2.345144 11 12 13 14 11 H 0.000000 12 C 2.173847 0.000000 13 H 2.345152 1.111325 0.000000 14 H 2.665956 1.108122 1.771254 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273536 -0.727925 -0.076071 2 6 0 -1.273519 0.727954 0.076078 3 6 0 -0.123921 1.418927 0.042275 4 6 0 -0.123954 -1.418925 -0.042289 5 1 0 -2.238163 -1.207659 -0.221062 6 1 0 -2.238132 1.207712 0.221078 7 1 0 -0.095018 2.501405 0.139877 8 1 0 -0.095074 -2.501399 -0.139926 9 6 0 1.205314 -0.751851 0.168210 10 1 0 1.501984 -0.892576 1.229921 11 1 0 1.984022 -1.260246 -0.434350 12 6 0 1.205334 0.751823 -0.168205 13 1 0 1.502032 0.892546 -1.229906 14 1 0 1.984040 1.260198 0.434377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0847532 4.9977921 2.6369125 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8619579198 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000234 -0.000001 -0.000004 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310921667816E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0016 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 0.000143463 -0.000024539 -0.000026966 2 6 0.000143115 0.000024688 0.000027129 3 6 -0.000762715 -0.000262809 0.000030841 4 6 -0.000762860 0.000262326 -0.000031167 5 1 0.000105856 0.000225197 0.000330274 6 1 0.000105983 -0.000225200 -0.000330648 7 1 -0.000166981 0.000021961 0.000125507 8 1 -0.000166991 -0.000021784 -0.000124823 9 6 0.000336953 0.000204449 -0.000150632 10 1 0.000323635 0.000373017 0.000185003 11 1 0.000019989 0.000094100 0.000226135 12 6 0.000336712 -0.000204560 0.000151382 13 1 0.000323720 -0.000372865 -0.000185436 14 1 0.000020122 -0.000093981 -0.000226600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762860 RMS 0.000258707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000639637 RMS 0.000213529 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.94D-04 DEPred=-1.68D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.4270D+00 3.6280D-01 Trust test= 1.16D+00 RLast= 1.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00479 0.01293 0.01320 0.01585 0.01687 Eigenvalues --- 0.02116 0.02387 0.03687 0.03856 0.05429 Eigenvalues --- 0.05902 0.08646 0.09607 0.09840 0.12284 Eigenvalues --- 0.15899 0.15994 0.16000 0.16054 0.21223 Eigenvalues --- 0.21569 0.21998 0.28736 0.31268 0.32477 Eigenvalues --- 0.32513 0.32514 0.33097 0.34937 0.34955 Eigenvalues --- 0.35060 0.35157 0.36572 0.40884 0.54026 Eigenvalues --- 0.66072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.36657412D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19544 -0.19544 Iteration 1 RMS(Cart)= 0.00726939 RMS(Int)= 0.00003116 Iteration 2 RMS(Cart)= 0.00003286 RMS(Int)= 0.00001021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76619 0.00051 -0.00074 0.00251 0.00177 2.76797 R2 2.53545 0.00039 -0.00083 0.00178 0.00095 2.53639 R3 2.05422 0.00014 -0.00017 0.00059 0.00042 2.05464 R4 2.53545 0.00039 -0.00083 0.00178 0.00095 2.53639 R5 2.05422 0.00014 -0.00017 0.00059 0.00042 2.05464 R6 2.05461 0.00000 -0.00031 0.00026 -0.00006 2.05455 R7 2.83852 -0.00064 -0.00030 -0.00067 -0.00098 2.83754 R8 2.05461 0.00000 -0.00031 0.00026 -0.00006 2.05455 R9 2.83852 -0.00064 -0.00030 -0.00068 -0.00098 2.83754 R10 2.10010 0.00015 -0.00212 0.00098 -0.00114 2.09896 R11 2.09404 -0.00010 0.00102 -0.00011 0.00091 2.09495 R12 2.91178 0.00061 -0.00180 0.00280 0.00099 2.91277 R13 2.10010 0.00015 -0.00212 0.00098 -0.00114 2.09896 R14 2.09405 -0.00010 0.00102 -0.00011 0.00091 2.09496 A1 2.10552 -0.00002 -0.00013 0.00023 0.00008 2.10560 A2 2.04070 0.00014 0.00041 0.00072 0.00113 2.04184 A3 2.13695 -0.00012 -0.00027 -0.00093 -0.00120 2.13575 A4 2.10552 -0.00002 -0.00012 0.00023 0.00008 2.10560 A5 2.04070 0.00014 0.00041 0.00072 0.00113 2.04184 A6 2.13695 -0.00012 -0.00027 -0.00093 -0.00120 2.13575 A7 2.13324 0.00022 0.00003 0.00157 0.00161 2.13485 A8 2.13299 -0.00013 0.00021 -0.00144 -0.00126 2.13173 A9 2.01664 -0.00010 -0.00022 -0.00025 -0.00046 2.01619 A10 2.13324 0.00022 0.00003 0.00157 0.00161 2.13485 A11 2.13299 -0.00012 0.00021 -0.00144 -0.00126 2.13173 A12 2.01665 -0.00010 -0.00022 -0.00025 -0.00046 2.01619 A13 1.89008 -0.00032 -0.00043 -0.00447 -0.00488 1.88520 A14 1.91977 -0.00015 -0.00013 0.00115 0.00103 1.92080 A15 1.98537 0.00015 -0.00047 -0.00078 -0.00128 1.98409 A16 1.84814 -0.00003 -0.00022 -0.00065 -0.00089 1.84725 A17 1.90938 0.00026 0.00104 0.00287 0.00392 1.91330 A18 1.90603 0.00008 0.00023 0.00185 0.00209 1.90812 A19 1.98537 0.00015 -0.00047 -0.00078 -0.00128 1.98409 A20 1.89008 -0.00032 -0.00043 -0.00447 -0.00488 1.88520 A21 1.91976 -0.00015 -0.00012 0.00115 0.00103 1.92079 A22 1.90939 0.00026 0.00104 0.00287 0.00391 1.91330 A23 1.90603 0.00008 0.00023 0.00185 0.00210 1.90812 A24 1.84814 -0.00003 -0.00022 -0.00065 -0.00089 1.84725 D1 0.18291 -0.00017 -0.00427 -0.00492 -0.00920 0.17371 D2 -2.95265 -0.00017 -0.00562 -0.00834 -0.01396 -2.96660 D3 -2.95264 -0.00017 -0.00562 -0.00834 -0.01396 -2.96660 D4 0.19499 -0.00018 -0.00696 -0.01175 -0.01873 0.17627 D5 3.12778 0.00015 0.00497 0.00104 0.00602 3.13380 D6 0.01420 0.00014 0.00386 0.00655 0.01042 0.02462 D7 -0.02020 0.00015 0.00640 0.00466 0.01105 -0.00914 D8 -3.13378 0.00015 0.00529 0.01017 0.01546 -3.11832 D9 3.12774 0.00015 0.00498 0.00106 0.00604 3.13378 D10 0.01417 0.00014 0.00387 0.00657 0.01044 0.02461 D11 -0.02022 0.00015 0.00640 0.00467 0.01107 -0.00915 D12 -3.13380 0.00015 0.00530 0.01018 0.01547 -3.11833 D13 -0.36717 0.00000 -0.00317 -0.00898 -0.01215 -0.37932 D14 1.75953 0.00020 -0.00247 -0.00906 -0.01153 1.74800 D15 -2.51151 -0.00010 -0.00305 -0.01172 -0.01476 -2.52626 D16 2.80069 -0.00001 -0.00421 -0.00385 -0.00806 2.79263 D17 -1.35580 0.00019 -0.00351 -0.00392 -0.00744 -1.36323 D18 0.65635 -0.00011 -0.00409 -0.00658 -0.01067 0.64569 D19 1.75949 0.00020 -0.00246 -0.00904 -0.01150 1.74799 D20 -2.51155 -0.00010 -0.00304 -0.01170 -0.01473 -2.52628 D21 -0.36720 0.00000 -0.00317 -0.00897 -0.01213 -0.37933 D22 -1.35584 0.00019 -0.00350 -0.00390 -0.00741 -1.36325 D23 0.65631 -0.00011 -0.00408 -0.00656 -0.01064 0.64567 D24 2.80066 -0.00001 -0.00421 -0.00383 -0.00804 2.79262 D25 0.51641 0.00007 0.00240 0.01003 0.01243 0.52883 D26 -1.59955 0.00019 0.00251 0.01422 0.01673 -1.58282 D27 2.66826 0.00005 0.00208 0.01238 0.01445 2.68271 D28 -1.59954 0.00019 0.00251 0.01421 0.01673 -1.58282 D29 2.56768 0.00031 0.00263 0.01840 0.02104 2.58872 D30 0.55231 0.00017 0.00219 0.01656 0.01875 0.57106 D31 2.66827 0.00005 0.00208 0.01237 0.01444 2.68271 D32 0.55231 0.00017 0.00219 0.01656 0.01875 0.57106 D33 -1.46306 0.00002 0.00176 0.01472 0.01646 -1.44660 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.021615 0.001800 NO RMS Displacement 0.007271 0.001200 NO Predicted change in Energy=-2.615734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276091 0.725856 -0.097659 2 6 0 1.276119 -0.725812 0.097624 3 6 0 0.125693 -1.417158 0.089559 4 6 0 0.125641 1.417162 -0.089568 5 1 0 2.241182 1.203515 -0.247971 6 1 0 2.241230 -1.203437 0.247912 7 1 0 0.094640 -2.495512 0.224626 8 1 0 0.094546 2.495513 -0.224647 9 6 0 -1.201688 0.756393 0.147656 10 1 0 -1.487213 0.929696 1.206970 11 1 0 -1.985909 1.249133 -0.461606 12 6 0 -1.201667 -0.756434 -0.147622 13 1 0 -1.487225 -0.929749 -1.206924 14 1 0 -1.985849 -1.249201 0.461671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464744 0.000000 3 C 2.439462 1.342201 0.000000 4 C 1.342201 2.439463 2.839975 0.000000 5 H 1.087268 2.184739 3.384841 2.132194 0.000000 6 H 2.184739 1.087268 2.132194 3.384841 2.457502 7 H 3.446289 2.131633 1.087223 3.925392 4.302765 8 H 2.131633 3.446289 3.925391 1.087223 2.505564 9 C 2.490080 2.887725 2.547477 1.501564 3.494251 10 H 3.062590 3.406958 3.059052 2.126014 4.011579 11 H 3.323691 3.854085 3.445542 2.150649 4.232732 12 C 2.887726 2.490081 1.501564 2.547477 3.962913 13 H 3.406966 3.062598 2.126015 3.059055 4.401299 14 H 3.854083 3.323688 2.150648 3.445541 4.938340 6 7 8 9 10 6 H 0.000000 7 H 2.505563 0.000000 8 H 4.302766 5.011205 0.000000 9 C 3.962911 3.501610 2.200766 0.000000 10 H 4.401289 3.898629 2.646370 1.110723 0.000000 11 H 4.938342 4.338429 2.436782 1.108602 1.770561 12 C 3.494252 2.200766 3.501608 1.541374 2.181626 13 H 4.011587 2.646364 3.898627 2.181627 3.047035 14 H 4.232728 2.436784 4.338429 2.176217 2.356205 11 12 13 14 11 H 0.000000 12 C 2.176218 0.000000 13 H 2.356208 1.110722 0.000000 14 H 2.663479 1.108603 1.770561 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273232 -0.728508 -0.075079 2 6 0 -1.273225 0.728519 0.075081 3 6 0 -0.122785 1.419257 0.045559 4 6 0 -0.122798 -1.419256 -0.045564 5 1 0 -2.238336 -1.210577 -0.210489 6 1 0 -2.238324 1.210598 0.210494 7 1 0 -0.091706 2.501281 0.147112 8 1 0 -0.091728 -2.501279 -0.147129 9 6 0 1.204549 -0.751475 0.171032 10 1 0 1.490086 -0.891843 1.235208 11 1 0 1.988751 -1.262896 -0.422664 12 6 0 1.204557 0.751464 -0.171030 13 1 0 1.490104 0.891831 -1.235203 14 1 0 1.988759 1.262876 0.422674 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0806363 5.0015194 2.6375960 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8604487159 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 0.000000 -0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310637203443E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0016 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 -0.000158959 -0.000237141 0.000158585 2 6 -0.000159013 0.000237245 -0.000158505 3 6 0.000098423 0.000039967 0.000017023 4 6 0.000098463 -0.000040235 -0.000017192 5 1 -0.000022196 -0.000032587 -0.000007754 6 1 -0.000022167 0.000032581 0.000007618 7 1 0.000022887 0.000041222 0.000051280 8 1 0.000022881 -0.000041119 -0.000051029 9 6 -0.000070851 -0.000105753 -0.000890429 10 1 -0.000051744 -0.000039686 0.000528878 11 1 0.000182441 -0.000270213 0.000266683 12 6 -0.000070975 0.000105732 0.000890805 13 1 -0.000051725 0.000039708 -0.000529083 14 1 0.000182535 0.000270279 -0.000266880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890805 RMS 0.000257802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511692 RMS 0.000138197 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.84D-05 DEPred=-2.62D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 1.4270D+00 2.3177D-01 Trust test= 1.09D+00 RLast= 7.73D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00339 0.01294 0.01440 0.01554 0.01690 Eigenvalues --- 0.02125 0.02386 0.03690 0.03814 0.05418 Eigenvalues --- 0.05899 0.08677 0.09609 0.10474 0.12274 Eigenvalues --- 0.15945 0.15992 0.16000 0.16145 0.21175 Eigenvalues --- 0.21470 0.21999 0.29047 0.31269 0.32513 Eigenvalues --- 0.32514 0.32522 0.33166 0.34955 0.34958 Eigenvalues --- 0.35060 0.35098 0.38976 0.41749 0.54020 Eigenvalues --- 0.68319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.63237944D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05134 -0.01418 -0.03717 Iteration 1 RMS(Cart)= 0.00420525 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76797 -0.00035 -0.00005 -0.00056 -0.00060 2.76736 R2 2.53639 -0.00019 -0.00011 -0.00007 -0.00018 2.53621 R3 2.05464 -0.00003 -0.00001 -0.00003 -0.00004 2.05460 R4 2.53639 -0.00019 -0.00011 -0.00007 -0.00018 2.53621 R5 2.05464 -0.00003 -0.00001 -0.00003 -0.00004 2.05460 R6 2.05455 -0.00004 -0.00006 -0.00006 -0.00012 2.05443 R7 2.83754 -0.00006 -0.00011 -0.00019 -0.00030 2.83725 R8 2.05455 -0.00004 -0.00006 -0.00006 -0.00012 2.05443 R9 2.83754 -0.00006 -0.00011 -0.00019 -0.00030 2.83725 R10 2.09896 0.00051 -0.00046 0.00165 0.00119 2.10015 R11 2.09495 -0.00040 0.00024 -0.00118 -0.00094 2.09401 R12 2.91277 -0.00044 -0.00029 -0.00134 -0.00164 2.91114 R13 2.09896 0.00051 -0.00046 0.00165 0.00119 2.10015 R14 2.09496 -0.00040 0.00024 -0.00118 -0.00094 2.09401 A1 2.10560 0.00004 -0.00002 0.00005 0.00002 2.10562 A2 2.04184 -0.00004 0.00014 -0.00006 0.00008 2.04192 A3 2.13575 0.00000 -0.00011 0.00001 -0.00010 2.13565 A4 2.10560 0.00004 -0.00002 0.00005 0.00002 2.10562 A5 2.04184 -0.00004 0.00014 -0.00006 0.00008 2.04192 A6 2.13575 0.00000 -0.00011 0.00001 -0.00010 2.13565 A7 2.13485 0.00000 0.00009 0.00032 0.00042 2.13527 A8 2.13173 -0.00006 -0.00002 -0.00089 -0.00092 2.13081 A9 2.01619 0.00006 -0.00007 0.00054 0.00048 2.01667 A10 2.13485 0.00000 0.00009 0.00032 0.00042 2.13527 A11 2.13173 -0.00006 -0.00002 -0.00089 -0.00092 2.13081 A12 2.01619 0.00006 -0.00007 0.00054 0.00048 2.01667 A13 1.88520 0.00003 -0.00033 -0.00082 -0.00115 1.88405 A14 1.92080 0.00008 0.00003 0.00186 0.00189 1.92268 A15 1.98409 0.00002 -0.00016 -0.00063 -0.00080 1.98329 A16 1.84725 0.00004 -0.00009 0.00036 0.00027 1.84752 A17 1.91330 -0.00008 0.00040 -0.00064 -0.00024 1.91305 A18 1.90812 -0.00008 0.00015 -0.00007 0.00009 1.90821 A19 1.98409 0.00002 -0.00016 -0.00063 -0.00080 1.98329 A20 1.88520 0.00003 -0.00033 -0.00082 -0.00115 1.88405 A21 1.92079 0.00008 0.00003 0.00186 0.00189 1.92268 A22 1.91330 -0.00008 0.00040 -0.00064 -0.00024 1.91305 A23 1.90812 -0.00008 0.00015 -0.00006 0.00009 1.90821 A24 1.84725 0.00004 -0.00009 0.00036 0.00027 1.84752 D1 0.17371 -0.00003 -0.00128 0.00000 -0.00129 0.17242 D2 -2.96660 -0.00001 -0.00178 0.00035 -0.00144 -2.96804 D3 -2.96660 -0.00001 -0.00179 0.00035 -0.00144 -2.96804 D4 0.17627 0.00001 -0.00229 0.00070 -0.00159 0.17468 D5 3.13380 0.00002 0.00125 0.00076 0.00201 3.13581 D6 0.02462 0.00001 0.00127 0.00181 0.00308 0.02770 D7 -0.00914 0.00000 0.00178 0.00039 0.00217 -0.00697 D8 -3.11832 -0.00001 0.00180 0.00144 0.00324 -3.11508 D9 3.13378 0.00002 0.00126 0.00077 0.00202 3.13581 D10 0.02461 0.00001 0.00127 0.00182 0.00309 0.02770 D11 -0.00915 0.00000 0.00179 0.00039 0.00218 -0.00697 D12 -3.11833 -0.00001 0.00180 0.00145 0.00325 -3.11508 D13 -0.37932 -0.00001 -0.00123 -0.00514 -0.00636 -0.38568 D14 1.74800 -0.00007 -0.00106 -0.00696 -0.00802 1.73998 D15 -2.52626 0.00003 -0.00134 -0.00601 -0.00734 -2.53361 D16 2.79263 -0.00002 -0.00122 -0.00415 -0.00537 2.78727 D17 -1.36323 -0.00008 -0.00105 -0.00597 -0.00702 -1.37026 D18 0.64569 0.00002 -0.00132 -0.00502 -0.00634 0.63934 D19 1.74799 -0.00007 -0.00106 -0.00695 -0.00801 1.73998 D20 -2.52628 0.00003 -0.00133 -0.00600 -0.00733 -2.53361 D21 -0.37933 -0.00001 -0.00123 -0.00513 -0.00635 -0.38568 D22 -1.36325 -0.00008 -0.00105 -0.00596 -0.00701 -1.37026 D23 0.64567 0.00002 -0.00132 -0.00501 -0.00633 0.63934 D24 2.79262 -0.00002 -0.00121 -0.00414 -0.00536 2.78727 D25 0.52883 0.00000 0.00109 0.00653 0.00762 0.53646 D26 -1.58282 0.00001 0.00134 0.00848 0.00982 -1.57300 D27 2.68271 0.00006 0.00114 0.00845 0.00959 2.69229 D28 -1.58282 0.00001 0.00134 0.00848 0.00982 -1.57300 D29 2.58872 0.00002 0.00158 0.01043 0.01202 2.60073 D30 0.57106 0.00006 0.00138 0.01040 0.01178 0.58284 D31 2.68271 0.00006 0.00114 0.00845 0.00958 2.69230 D32 0.57106 0.00006 0.00138 0.01040 0.01178 0.58284 D33 -1.44660 0.00011 0.00118 0.01037 0.01154 -1.43506 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.013885 0.001800 NO RMS Displacement 0.004207 0.001200 NO Predicted change in Energy=-5.098846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.275374 0.725585 -0.098468 2 6 0 1.275402 -0.725542 0.098430 3 6 0 0.125010 -1.416774 0.091898 4 6 0 0.124959 1.416778 -0.091904 5 1 0 2.240473 1.203243 -0.248574 6 1 0 2.240522 -1.203166 0.248508 7 1 0 0.093375 -2.494659 0.230010 8 1 0 0.093282 2.494662 -0.230018 9 6 0 -1.201319 0.755651 0.149186 10 1 0 -1.480978 0.926197 1.211169 11 1 0 -1.989142 1.248678 -0.454263 12 6 0 -1.201298 -0.755693 -0.149151 13 1 0 -1.480985 -0.926249 -1.211124 14 1 0 -1.989085 -1.248747 0.454324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464425 0.000000 3 C 2.439115 1.342105 0.000000 4 C 1.342105 2.439115 2.839507 0.000000 5 H 1.087246 2.184488 3.384612 2.132028 0.000000 6 H 2.184488 1.087246 2.132028 3.384612 2.457213 7 H 3.446012 2.131732 1.087158 3.924789 4.302739 8 H 2.131731 3.446012 3.924788 1.087158 2.505701 9 C 2.489226 2.886288 2.545950 1.501408 3.493492 10 H 3.058247 3.400597 3.053110 2.125488 4.007094 11 H 3.325249 3.854901 3.445659 2.151507 4.234858 12 C 2.886288 2.489226 1.501408 2.545950 3.961452 13 H 3.400600 3.058249 2.125489 3.053111 4.394371 14 H 3.854901 3.325249 2.151507 3.445659 4.939178 6 7 8 9 10 6 H 0.000000 7 H 2.505701 0.000000 8 H 4.302739 5.010484 0.000000 9 C 3.961452 3.499611 2.200896 0.000000 10 H 4.394368 3.891468 2.648658 1.111352 0.000000 11 H 4.939179 4.337935 2.437057 1.108103 1.770844 12 C 3.493492 2.200896 3.499611 1.540508 2.181157 13 H 4.007097 2.648657 3.891467 2.181157 3.049436 14 H 4.234857 2.437058 4.337935 2.175154 2.358256 11 12 13 14 11 H 0.000000 12 C 2.175154 0.000000 13 H 2.358256 1.111352 0.000000 14 H 2.657567 1.108103 1.770844 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272748 -0.728331 -0.075275 2 6 0 -1.272745 0.728335 0.075275 3 6 0 -0.122340 1.418985 0.046700 4 6 0 -0.122345 -1.418985 -0.046701 5 1 0 -2.237858 -1.210511 -0.210067 6 1 0 -2.237854 1.210518 0.210068 7 1 0 -0.090682 2.500724 0.150388 8 1 0 -0.090690 -2.500724 -0.150392 9 6 0 1.203949 -0.750536 0.173176 10 1 0 1.483620 -0.887155 1.240051 11 1 0 1.991753 -1.262560 -0.414264 12 6 0 1.203951 0.750532 -0.173176 13 1 0 1.483626 0.887150 -1.240050 14 1 0 1.991757 1.262554 0.414266 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832139 5.0041724 2.6399261 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8815583282 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000207 0.000000 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310565811211E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 1.0016 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 0.000043357 -0.000052250 0.000048006 2 6 0.000043361 0.000052286 -0.000047993 3 6 0.000029065 -0.000151433 0.000024259 4 6 0.000029075 0.000151332 -0.000024295 5 1 0.000004315 -0.000026307 -0.000071093 6 1 0.000004314 0.000026302 0.000071063 7 1 0.000033185 0.000020288 0.000021744 8 1 0.000033179 -0.000020240 -0.000021691 9 6 -0.000144367 0.000180756 -0.000429366 10 1 -0.000058125 -0.000044429 0.000316825 11 1 0.000092564 -0.000098566 0.000152656 12 6 -0.000144400 -0.000180747 0.000429498 13 1 -0.000058120 0.000044425 -0.000316903 14 1 0.000092598 0.000098582 -0.000152709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429498 RMS 0.000142143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310632 RMS 0.000074026 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -7.14D-06 DEPred=-5.10D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.4270D+00 1.2115D-01 Trust test= 1.40D+00 RLast= 4.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.01295 0.01528 0.01691 0.01714 Eigenvalues --- 0.02123 0.02386 0.03693 0.03873 0.05421 Eigenvalues --- 0.05914 0.09068 0.09600 0.10369 0.12267 Eigenvalues --- 0.15939 0.15992 0.16000 0.16197 0.21150 Eigenvalues --- 0.21191 0.21999 0.29027 0.31268 0.31342 Eigenvalues --- 0.32513 0.32514 0.32604 0.34953 0.34955 Eigenvalues --- 0.35060 0.35123 0.39441 0.43035 0.54015 Eigenvalues --- 0.73334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.05435232D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02621 -0.96332 -0.14137 0.07848 Iteration 1 RMS(Cart)= 0.00772051 RMS(Int)= 0.00003302 Iteration 2 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76736 -0.00002 -0.00021 0.00010 -0.00010 2.76726 R2 2.53621 0.00007 0.00021 -0.00011 0.00010 2.53631 R3 2.05460 0.00000 0.00005 -0.00004 0.00001 2.05461 R4 2.53621 0.00007 0.00021 -0.00011 0.00010 2.53631 R5 2.05460 0.00000 0.00005 -0.00004 0.00001 2.05461 R6 2.05443 -0.00002 0.00000 -0.00024 -0.00024 2.05419 R7 2.83725 0.00014 -0.00024 0.00033 0.00008 2.83733 R8 2.05443 -0.00002 0.00000 -0.00024 -0.00024 2.05419 R9 2.83725 0.00014 -0.00024 0.00033 0.00008 2.83733 R10 2.10015 0.00031 0.00200 -0.00004 0.00196 2.10211 R11 2.09401 -0.00019 -0.00132 -0.00008 -0.00140 2.09261 R12 2.91114 0.00011 -0.00089 0.00064 -0.00026 2.91088 R13 2.10015 0.00031 0.00200 -0.00004 0.00196 2.10211 R14 2.09401 -0.00019 -0.00132 -0.00008 -0.00141 2.09260 A1 2.10562 0.00004 0.00008 -0.00009 -0.00001 2.10561 A2 2.04192 -0.00004 -0.00001 0.00000 -0.00001 2.04191 A3 2.13565 0.00000 -0.00007 0.00009 0.00002 2.13567 A4 2.10562 0.00004 0.00008 -0.00009 -0.00001 2.10561 A5 2.04192 -0.00004 -0.00001 0.00000 -0.00001 2.04191 A6 2.13565 0.00000 -0.00007 0.00009 0.00002 2.13567 A7 2.13527 -0.00002 0.00051 0.00004 0.00056 2.13582 A8 2.13081 -0.00004 -0.00111 -0.00057 -0.00169 2.12912 A9 2.01667 0.00006 0.00055 0.00056 0.00111 2.01778 A10 2.13527 -0.00002 0.00051 0.00004 0.00056 2.13582 A11 2.13081 -0.00004 -0.00111 -0.00057 -0.00169 2.12912 A12 2.01667 0.00006 0.00055 0.00056 0.00111 2.01778 A13 1.88405 0.00005 -0.00131 0.00055 -0.00075 1.88330 A14 1.92268 0.00002 0.00205 0.00012 0.00218 1.92487 A15 1.98329 -0.00001 -0.00071 -0.00107 -0.00181 1.98147 A16 1.84752 0.00001 0.00031 0.00004 0.00034 1.84786 A17 1.91305 -0.00006 -0.00042 -0.00024 -0.00066 1.91240 A18 1.90821 -0.00001 0.00013 0.00066 0.00080 1.90902 A19 1.98329 -0.00001 -0.00071 -0.00107 -0.00181 1.98147 A20 1.88405 0.00005 -0.00131 0.00055 -0.00075 1.88330 A21 1.92268 0.00002 0.00205 0.00012 0.00219 1.92487 A22 1.91305 -0.00006 -0.00042 -0.00024 -0.00066 1.91239 A23 1.90821 -0.00001 0.00013 0.00066 0.00080 1.90902 A24 1.84752 0.00001 0.00031 0.00004 0.00034 1.84786 D1 0.17242 0.00004 -0.00018 0.00361 0.00342 0.17584 D2 -2.96804 0.00004 -0.00010 0.00317 0.00307 -2.96497 D3 -2.96804 0.00004 -0.00010 0.00317 0.00307 -2.96497 D4 0.17468 0.00005 -0.00001 0.00272 0.00272 0.17740 D5 3.13581 -0.00002 0.00045 0.00046 0.00092 3.13673 D6 0.02770 -0.00002 0.00227 -0.00063 0.00163 0.02934 D7 -0.00697 -0.00002 0.00035 0.00093 0.00129 -0.00568 D8 -3.11508 -0.00002 0.00217 -0.00016 0.00200 -3.11308 D9 3.13581 -0.00002 0.00046 0.00047 0.00093 3.13674 D10 0.02770 -0.00002 0.00227 -0.00063 0.00164 0.02934 D11 -0.00697 -0.00002 0.00036 0.00093 0.00130 -0.00568 D12 -3.11508 -0.00002 0.00218 -0.00016 0.00201 -3.11307 D13 -0.38568 -0.00001 -0.00602 -0.00460 -0.01061 -0.39629 D14 1.73998 -0.00006 -0.00796 -0.00521 -0.01317 1.72681 D15 -2.53361 -0.00001 -0.00724 -0.00479 -0.01202 -2.54562 D16 2.78727 -0.00001 -0.00432 -0.00562 -0.00994 2.77733 D17 -1.37026 -0.00006 -0.00627 -0.00623 -0.01249 -1.38275 D18 0.63934 -0.00001 -0.00554 -0.00581 -0.01134 0.62800 D19 1.73998 -0.00006 -0.00795 -0.00520 -0.01316 1.72682 D20 -2.53361 -0.00001 -0.00723 -0.00478 -0.01201 -2.54561 D21 -0.38568 -0.00001 -0.00601 -0.00460 -0.01060 -0.39629 D22 -1.37026 -0.00006 -0.00625 -0.00622 -0.01248 -1.38274 D23 0.63934 -0.00001 -0.00553 -0.00580 -0.01133 0.62801 D24 2.78727 -0.00001 -0.00431 -0.00562 -0.00993 2.77734 D25 0.53646 0.00002 0.00764 0.00691 0.01456 0.55102 D26 -1.57300 0.00001 0.01012 0.00710 0.01723 -1.55577 D27 2.69229 0.00004 0.00991 0.00682 0.01673 2.70902 D28 -1.57300 0.00001 0.01012 0.00710 0.01722 -1.55577 D29 2.60073 -0.00001 0.01260 0.00728 0.01989 2.62062 D30 0.58284 0.00002 0.01239 0.00700 0.01939 0.60223 D31 2.69230 0.00004 0.00991 0.00682 0.01673 2.70902 D32 0.58284 0.00002 0.01239 0.00700 0.01939 0.60223 D33 -1.43506 0.00005 0.01218 0.00672 0.01889 -1.41616 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.026306 0.001800 NO RMS Displacement 0.007726 0.001200 NO Predicted change in Energy=-4.481928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274135 0.725165 -0.101322 2 6 0 1.274163 -0.725123 0.101281 3 6 0 0.123893 -1.416665 0.095524 4 6 0 0.123841 1.416669 -0.095526 5 1 0 2.239128 1.202041 -0.254608 6 1 0 2.239178 -1.201964 0.254534 7 1 0 0.091590 -2.493756 0.238596 8 1 0 0.091498 2.493759 -0.238589 9 6 0 -1.200833 0.754876 0.152711 10 1 0 -1.470765 0.919334 1.219246 11 1 0 -1.994357 1.249696 -0.440348 12 6 0 -1.200811 -0.754918 -0.152675 13 1 0 -1.470766 -0.919385 -1.219204 14 1 0 -1.994302 -1.249765 0.440403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464371 0.000000 3 C 2.439107 1.342157 0.000000 4 C 1.342157 2.439107 2.839768 0.000000 5 H 1.087253 2.184439 3.384440 2.132091 0.000000 6 H 2.184438 1.087253 2.132091 3.384440 2.457329 7 H 3.446072 2.131994 1.087031 3.924805 4.302799 8 H 2.131994 3.446072 3.924806 1.087031 2.506214 9 C 2.488148 2.884206 2.544358 1.501450 3.492735 10 H 3.052225 3.389501 3.043448 2.125732 4.001934 11 H 3.327628 3.857005 3.447262 2.152567 4.237825 12 C 2.884206 2.488147 1.501450 2.544358 3.958947 13 H 3.389496 3.052221 2.125731 3.043447 4.381119 14 H 3.857006 3.327629 2.152567 3.447263 4.941288 6 7 8 9 10 6 H 0.000000 7 H 2.506215 0.000000 8 H 4.302798 5.010291 0.000000 9 C 3.958947 3.497333 2.201579 0.000000 10 H 4.381125 3.879667 2.654197 1.112388 0.000000 11 H 4.941286 4.338844 2.437045 1.107359 1.771309 12 C 3.492734 2.201579 3.497334 1.540369 2.181321 13 H 4.001929 2.654200 3.879668 2.181321 3.054001 14 H 4.237828 2.437044 4.338844 2.175074 2.363405 11 12 13 14 11 H 0.000000 12 C 2.175074 0.000000 13 H 2.363403 1.112389 0.000000 14 H 2.650100 1.107359 1.771309 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271930 -0.728128 -0.077008 2 6 0 -1.271934 0.728122 0.077006 3 6 0 -0.121654 1.419068 0.048121 4 6 0 -0.121647 -1.419069 -0.048118 5 1 0 -2.236933 -1.209845 -0.214254 6 1 0 -2.236940 1.209834 0.214250 7 1 0 -0.089333 2.500338 0.155111 8 1 0 -0.089321 -2.500340 -0.155101 9 6 0 1.203041 -0.749368 0.177839 10 1 0 1.472987 -0.878090 1.249272 11 1 0 1.996548 -1.263747 -0.398360 12 6 0 1.203036 0.749374 -0.177840 13 1 0 1.472977 0.878097 -1.249274 14 1 0 1.996544 1.263757 0.398354 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0832760 5.0073545 2.6429148 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8978096757 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000413 0.000000 -0.000002 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310502227692E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0016 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 0.000119023 0.000087240 0.000027370 2 6 0.000119083 -0.000087271 -0.000027405 3 6 0.000012204 -0.000110439 0.000018146 4 6 0.000012200 0.000110527 -0.000018069 5 1 0.000001222 -0.000031603 -0.000108240 6 1 0.000001200 0.000031604 0.000108317 7 1 0.000021332 0.000013215 -0.000000318 8 1 0.000021332 -0.000013254 0.000000174 9 6 -0.000115878 0.000112177 0.000200594 10 1 0.000002710 -0.000072887 -0.000108176 11 1 -0.000040629 0.000032541 -0.000008685 12 6 -0.000115813 -0.000112144 -0.000200746 13 1 0.000002686 0.000072863 0.000108253 14 1 -0.000040671 -0.000032569 0.000008786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200746 RMS 0.000080077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169576 RMS 0.000052164 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -6.36D-06 DEPred=-4.48D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-02 DXNew= 1.4270D+00 2.0330D-01 Trust test= 1.42D+00 RLast= 6.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.01296 0.01462 0.01638 0.01691 Eigenvalues --- 0.02127 0.02386 0.03701 0.04034 0.05425 Eigenvalues --- 0.05946 0.08880 0.09583 0.10326 0.12253 Eigenvalues --- 0.15931 0.15991 0.16000 0.16087 0.21107 Eigenvalues --- 0.21536 0.21999 0.29471 0.31263 0.32513 Eigenvalues --- 0.32514 0.32545 0.34512 0.34955 0.35036 Eigenvalues --- 0.35060 0.35953 0.40407 0.42862 0.54005 Eigenvalues --- 0.71405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.58969603D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11205 -1.99329 0.77515 0.15729 -0.05120 Iteration 1 RMS(Cart)= 0.00653074 RMS(Int)= 0.00002102 Iteration 2 RMS(Cart)= 0.00002537 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76726 0.00010 0.00004 0.00033 0.00037 2.76763 R2 2.53631 0.00012 -0.00005 0.00033 0.00028 2.53659 R3 2.05461 0.00000 -0.00004 0.00004 0.00000 2.05461 R4 2.53631 0.00012 -0.00005 0.00033 0.00028 2.53659 R5 2.05461 0.00000 -0.00004 0.00004 0.00000 2.05461 R6 2.05419 -0.00001 -0.00023 0.00001 -0.00022 2.05397 R7 2.83733 0.00017 0.00037 0.00001 0.00038 2.83771 R8 2.05419 -0.00001 -0.00023 0.00001 -0.00022 2.05397 R9 2.83733 0.00017 0.00037 0.00001 0.00038 2.83771 R10 2.10211 -0.00012 0.00070 -0.00055 0.00015 2.10226 R11 2.09261 0.00005 -0.00056 0.00009 -0.00047 2.09214 R12 2.91088 0.00014 0.00057 -0.00050 0.00007 2.91095 R13 2.10211 -0.00012 0.00070 -0.00055 0.00015 2.10226 R14 2.09260 0.00005 -0.00056 0.00009 -0.00047 2.09214 A1 2.10561 -0.00001 -0.00007 -0.00027 -0.00035 2.10526 A2 2.04191 -0.00002 -0.00010 0.00008 -0.00001 2.04190 A3 2.13567 0.00002 0.00017 0.00018 0.00035 2.13602 A4 2.10561 -0.00001 -0.00007 -0.00027 -0.00035 2.10526 A5 2.04191 -0.00002 -0.00010 0.00008 -0.00001 2.04190 A6 2.13567 0.00002 0.00017 0.00018 0.00035 2.13602 A7 2.13582 -0.00003 0.00009 0.00020 0.00030 2.13612 A8 2.12912 0.00002 -0.00088 -0.00018 -0.00107 2.12805 A9 2.01778 0.00001 0.00081 -0.00003 0.00078 2.01856 A10 2.13582 -0.00003 0.00009 0.00020 0.00030 2.13612 A11 2.12912 0.00002 -0.00088 -0.00018 -0.00107 2.12805 A12 2.01778 0.00001 0.00081 -0.00003 0.00078 2.01856 A13 1.88330 0.00005 0.00058 0.00007 0.00065 1.88395 A14 1.92487 0.00000 0.00062 0.00032 0.00095 1.92582 A15 1.98147 -0.00002 -0.00130 -0.00048 -0.00180 1.97968 A16 1.84786 0.00000 0.00018 0.00013 0.00031 1.84817 A17 1.91240 -0.00003 -0.00066 0.00021 -0.00044 1.91196 A18 1.90902 0.00001 0.00065 -0.00020 0.00046 1.90948 A19 1.98147 -0.00002 -0.00130 -0.00048 -0.00180 1.97968 A20 1.88330 0.00005 0.00058 0.00007 0.00065 1.88395 A21 1.92487 0.00000 0.00062 0.00032 0.00095 1.92582 A22 1.91239 -0.00003 -0.00066 0.00021 -0.00044 1.91195 A23 1.90902 0.00001 0.00065 -0.00020 0.00046 1.90948 A24 1.84786 0.00000 0.00018 0.00013 0.00031 1.84817 D1 0.17584 0.00005 0.00479 0.00102 0.00582 0.18167 D2 -2.96497 0.00006 0.00469 0.00204 0.00673 -2.95824 D3 -2.96497 0.00006 0.00469 0.00204 0.00673 -2.95824 D4 0.17740 0.00007 0.00458 0.00306 0.00764 0.18504 D5 3.13673 -0.00003 -0.00009 -0.00024 -0.00033 3.13640 D6 0.02934 -0.00003 -0.00099 0.00030 -0.00069 0.02864 D7 -0.00568 -0.00004 0.00002 -0.00131 -0.00129 -0.00697 D8 -3.11308 -0.00004 -0.00088 -0.00078 -0.00165 -3.11473 D9 3.13674 -0.00003 -0.00009 -0.00024 -0.00033 3.13641 D10 0.02934 -0.00003 -0.00099 0.00030 -0.00069 0.02865 D11 -0.00568 -0.00004 0.00002 -0.00131 -0.00129 -0.00696 D12 -3.11307 -0.00004 -0.00088 -0.00078 -0.00165 -3.11472 D13 -0.39629 -0.00002 -0.00574 -0.00273 -0.00847 -0.40477 D14 1.72681 -0.00004 -0.00700 -0.00272 -0.00973 1.71708 D15 -2.54562 -0.00001 -0.00613 -0.00237 -0.00849 -2.55412 D16 2.77733 -0.00002 -0.00657 -0.00224 -0.00881 2.76852 D17 -1.38275 -0.00004 -0.00783 -0.00223 -0.01007 -1.39282 D18 0.62800 -0.00001 -0.00696 -0.00187 -0.00883 0.61917 D19 1.72682 -0.00004 -0.00700 -0.00273 -0.00973 1.71709 D20 -2.54561 -0.00001 -0.00612 -0.00237 -0.00849 -2.55411 D21 -0.39629 -0.00002 -0.00574 -0.00274 -0.00847 -0.40476 D22 -1.38274 -0.00004 -0.00783 -0.00223 -0.01007 -1.39281 D23 0.62801 -0.00001 -0.00696 -0.00187 -0.00883 0.61918 D24 2.77734 -0.00002 -0.00657 -0.00224 -0.00881 2.76853 D25 0.55102 0.00003 0.00879 0.00375 0.01253 0.56356 D26 -1.55577 0.00000 0.00938 0.00384 0.01322 -1.54255 D27 2.70902 0.00002 0.00917 0.00368 0.01284 2.72186 D28 -1.55577 0.00000 0.00938 0.00384 0.01322 -1.54256 D29 2.62062 -0.00003 0.00998 0.00392 0.01390 2.63452 D30 0.60223 -0.00001 0.00977 0.00376 0.01352 0.61575 D31 2.70902 0.00002 0.00917 0.00368 0.01284 2.72186 D32 0.60223 -0.00001 0.00977 0.00376 0.01352 0.61575 D33 -1.41616 0.00001 0.00955 0.00360 0.01314 -1.40302 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.021442 0.001800 NO RMS Displacement 0.006535 0.001200 NO Predicted change in Energy=-1.275476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273416 0.724852 -0.104232 2 6 0 1.273444 -0.724809 0.104190 3 6 0 0.123109 -1.416530 0.097802 4 6 0 0.123058 1.416533 -0.097804 5 1 0 2.238078 1.200579 -0.263070 6 1 0 2.238128 -1.200503 0.262996 7 1 0 0.090159 -2.492966 0.244705 8 1 0 0.090066 2.492969 -0.244699 9 6 0 -1.200454 0.754167 0.156265 10 1 0 -1.463400 0.912757 1.225513 11 1 0 -1.998118 1.251049 -0.429001 12 6 0 -1.200432 -0.754210 -0.156230 13 1 0 -1.463401 -0.912807 -1.225471 14 1 0 -1.998064 -1.251119 0.429057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464567 0.000000 3 C 2.439168 1.342307 0.000000 4 C 1.342307 2.439167 2.839807 0.000000 5 H 1.087253 2.184610 3.384166 2.132431 0.000000 6 H 2.184610 1.087253 2.132431 3.384166 2.458036 7 H 3.446187 2.132202 1.086914 3.924612 4.302751 8 H 2.132202 3.446187 3.924612 1.086914 2.506904 9 C 2.487720 2.882752 2.543062 1.501653 3.492654 10 H 3.048555 3.380725 3.035510 2.126454 3.999958 11 H 3.329458 3.858941 3.448638 2.153245 4.239745 12 C 2.882751 2.487719 1.501653 2.543062 3.956763 13 H 3.380720 3.048551 2.126453 3.035508 4.369618 14 H 3.858942 3.329460 2.153245 3.448638 4.943153 6 7 8 9 10 6 H 0.000000 7 H 2.506904 0.000000 8 H 4.302751 5.009897 0.000000 9 C 3.956763 3.495337 2.202191 0.000000 10 H 4.369625 3.869687 2.659295 1.112466 0.000000 11 H 4.943152 4.339634 2.436565 1.107112 1.771378 12 C 3.492653 2.202192 3.495337 1.540407 2.181087 13 H 3.999953 2.659299 3.869688 2.181087 3.056142 14 H 4.239748 2.436564 4.339635 2.175263 2.366974 11 12 13 14 11 H 0.000000 12 C 2.175263 0.000000 13 H 2.366972 1.112467 0.000000 14 H 2.645204 1.107111 1.771378 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271466 -0.728007 -0.079064 2 6 0 -1.271471 0.727999 0.079062 3 6 0 -0.121127 1.419067 0.048722 4 6 0 -0.121117 -1.419068 -0.048719 5 1 0 -2.236138 -1.208933 -0.221328 6 1 0 -2.236146 1.208918 0.221325 7 1 0 -0.088160 2.499942 0.158283 8 1 0 -0.088143 -2.499944 -0.158273 9 6 0 1.202407 -0.748325 0.182255 10 1 0 1.465368 -0.869818 1.256346 11 1 0 2.000055 -1.265175 -0.385477 12 6 0 1.202402 0.748333 -0.182256 13 1 0 1.465356 0.869827 -1.256349 14 1 0 2.000049 1.265189 0.385471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833383 5.0084157 2.6451870 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9070540495 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000382 0.000000 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310469992523E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0016 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 0.000001222 0.000086003 0.000000996 2 6 0.000001262 -0.000086054 -0.000001026 3 6 0.000076866 0.000009159 0.000000549 4 6 0.000076875 -0.000009018 -0.000000462 5 1 -0.000023916 -0.000025202 -0.000052466 6 1 -0.000023934 0.000025206 0.000052543 7 1 0.000007767 0.000004823 -0.000006739 8 1 0.000007770 -0.000004878 0.000006588 9 6 -0.000023704 0.000053499 0.000276866 10 1 0.000028447 -0.000018371 -0.000152788 11 1 -0.000066705 0.000065706 -0.000052349 12 6 -0.000023630 -0.000053486 -0.000277069 13 1 0.000028424 0.000018346 0.000152903 14 1 -0.000066744 -0.000065733 0.000052454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277069 RMS 0.000079775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156296 RMS 0.000039939 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.22D-06 DEPred=-1.28D-06 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 1.4270D+00 1.5781D-01 Trust test= 2.53D+00 RLast= 5.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.01128 0.01296 0.01577 0.01692 Eigenvalues --- 0.02114 0.02387 0.03709 0.03937 0.05430 Eigenvalues --- 0.05932 0.08668 0.09566 0.10495 0.12239 Eigenvalues --- 0.15935 0.15991 0.16000 0.16082 0.21072 Eigenvalues --- 0.21525 0.21999 0.29808 0.31258 0.32513 Eigenvalues --- 0.32514 0.32571 0.34885 0.34950 0.34955 Eigenvalues --- 0.35060 0.35824 0.40534 0.43361 0.53995 Eigenvalues --- 0.70729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.40295942D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.73279 -0.96043 0.13365 0.11048 -0.01649 Iteration 1 RMS(Cart)= 0.00321945 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76763 0.00004 0.00038 -0.00021 0.00017 2.76780 R2 2.53659 -0.00003 0.00022 -0.00028 -0.00006 2.53653 R3 2.05461 -0.00002 0.00001 -0.00013 -0.00012 2.05449 R4 2.53659 -0.00003 0.00022 -0.00028 -0.00006 2.53653 R5 2.05461 -0.00002 0.00001 -0.00013 -0.00012 2.05449 R6 2.05397 -0.00001 -0.00010 0.00000 -0.00010 2.05387 R7 2.83771 0.00006 0.00027 0.00003 0.00031 2.83802 R8 2.05397 -0.00001 -0.00010 0.00000 -0.00010 2.05387 R9 2.83771 0.00006 0.00027 0.00003 0.00031 2.83802 R10 2.10226 -0.00016 -0.00047 -0.00010 -0.00056 2.10169 R11 2.09214 0.00011 0.00008 0.00016 0.00024 2.09238 R12 2.91095 0.00012 0.00028 0.00017 0.00045 2.91140 R13 2.10226 -0.00016 -0.00047 -0.00010 -0.00057 2.10169 R14 2.09214 0.00011 0.00008 0.00016 0.00024 2.09238 A1 2.10526 0.00000 -0.00025 0.00003 -0.00023 2.10504 A2 2.04190 -0.00001 0.00001 -0.00002 -0.00001 2.04189 A3 2.13602 0.00001 0.00025 -0.00001 0.00024 2.13626 A4 2.10526 0.00000 -0.00025 0.00003 -0.00023 2.10504 A5 2.04190 -0.00001 0.00001 -0.00002 -0.00001 2.04189 A6 2.13602 0.00001 0.00025 -0.00001 0.00024 2.13626 A7 2.13612 -0.00002 0.00008 -0.00001 0.00007 2.13620 A8 2.12805 0.00002 -0.00034 -0.00005 -0.00038 2.12766 A9 2.01856 0.00000 0.00027 0.00005 0.00032 2.01889 A10 2.13612 -0.00002 0.00008 -0.00001 0.00007 2.13620 A11 2.12805 0.00002 -0.00034 -0.00005 -0.00038 2.12766 A12 2.01856 0.00000 0.00027 0.00005 0.00032 2.01888 A13 1.88395 0.00001 0.00068 -0.00015 0.00053 1.88448 A14 1.92582 0.00000 0.00004 0.00005 0.00009 1.92590 A15 1.97968 -0.00003 -0.00085 -0.00021 -0.00106 1.97862 A16 1.84817 -0.00001 0.00011 0.00002 0.00012 1.84829 A17 1.91196 0.00002 -0.00008 0.00027 0.00018 1.91214 A18 1.90948 0.00002 0.00018 0.00004 0.00022 1.90970 A19 1.97968 -0.00003 -0.00085 -0.00021 -0.00106 1.97862 A20 1.88395 0.00001 0.00068 -0.00015 0.00053 1.88448 A21 1.92582 0.00000 0.00004 0.00005 0.00009 1.92591 A22 1.91195 0.00002 -0.00008 0.00027 0.00019 1.91214 A23 1.90948 0.00002 0.00018 0.00004 0.00022 1.90970 A24 1.84817 -0.00001 0.00011 0.00002 0.00012 1.84829 D1 0.18167 0.00004 0.00346 0.00061 0.00407 0.18574 D2 -2.95824 0.00004 0.00414 0.00057 0.00471 -2.95353 D3 -2.95824 0.00004 0.00414 0.00057 0.00471 -2.95353 D4 0.18504 0.00004 0.00482 0.00052 0.00535 0.19039 D5 3.13640 -0.00001 -0.00054 -0.00017 -0.00071 3.13569 D6 0.02864 -0.00001 -0.00100 -0.00019 -0.00118 0.02746 D7 -0.00697 -0.00002 -0.00126 -0.00013 -0.00138 -0.00835 D8 -3.11473 -0.00001 -0.00172 -0.00014 -0.00186 -3.11659 D9 3.13641 -0.00001 -0.00054 -0.00017 -0.00071 3.13570 D10 0.02865 -0.00001 -0.00100 -0.00019 -0.00119 0.02746 D11 -0.00696 -0.00002 -0.00126 -0.00013 -0.00139 -0.00835 D12 -3.11472 -0.00001 -0.00172 -0.00014 -0.00186 -3.11658 D13 -0.40477 -0.00001 -0.00339 -0.00052 -0.00391 -0.40868 D14 1.71708 0.00000 -0.00357 -0.00042 -0.00399 1.71310 D15 -2.55412 -0.00001 -0.00304 -0.00046 -0.00350 -2.55761 D16 2.76852 -0.00001 -0.00382 -0.00053 -0.00435 2.76416 D17 -1.39282 0.00000 -0.00400 -0.00043 -0.00443 -1.39725 D18 0.61917 -0.00001 -0.00347 -0.00047 -0.00394 0.61523 D19 1.71709 0.00000 -0.00357 -0.00042 -0.00399 1.71310 D20 -2.55411 -0.00001 -0.00304 -0.00046 -0.00350 -2.55761 D21 -0.40476 -0.00001 -0.00340 -0.00052 -0.00392 -0.40868 D22 -1.39281 0.00000 -0.00400 -0.00044 -0.00443 -1.39724 D23 0.61918 -0.00001 -0.00347 -0.00047 -0.00394 0.61523 D24 2.76853 -0.00001 -0.00382 -0.00053 -0.00436 2.76417 D25 0.56356 0.00001 0.00536 0.00081 0.00617 0.56972 D26 -1.54255 0.00001 0.00512 0.00095 0.00607 -1.53649 D27 2.72186 0.00000 0.00494 0.00076 0.00569 2.72756 D28 -1.54256 0.00001 0.00512 0.00095 0.00607 -1.53649 D29 2.63452 0.00000 0.00488 0.00109 0.00597 2.64049 D30 0.61575 -0.00001 0.00470 0.00090 0.00559 0.62135 D31 2.72186 0.00000 0.00494 0.00076 0.00570 2.72756 D32 0.61575 -0.00001 0.00470 0.00090 0.00559 0.62135 D33 -1.40302 -0.00002 0.00452 0.00070 0.00522 -1.39780 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010100 0.001800 NO RMS Displacement 0.003221 0.001200 NO Predicted change in Energy=-5.722893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273052 0.724662 -0.105851 2 6 0 1.273080 -0.724619 0.105811 3 6 0 0.122834 -1.416415 0.098594 4 6 0 0.122782 1.416419 -0.098597 5 1 0 2.237419 1.199622 -0.268289 6 1 0 2.237468 -1.199546 0.268218 7 1 0 0.089635 -2.492565 0.247144 8 1 0 0.089542 2.492568 -0.247143 9 6 0 -1.200289 0.753876 0.158247 10 1 0 -1.460117 0.909691 1.228353 11 1 0 -1.999740 1.252118 -0.423657 12 6 0 -1.200268 -0.753918 -0.158212 13 1 0 -1.460120 -0.909742 -1.228311 14 1 0 -1.999685 -1.252188 0.423715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464656 0.000000 3 C 2.439059 1.342274 0.000000 4 C 1.342274 2.439059 2.839689 0.000000 5 H 1.087188 2.184629 3.383744 2.132483 0.000000 6 H 2.184629 1.087188 2.132483 3.383744 2.458424 7 H 3.446104 2.132170 1.086861 3.924384 4.302429 8 H 2.132170 3.446104 3.924384 1.086861 2.507096 9 C 2.487572 2.882057 2.542514 1.501815 3.492629 10 H 3.047056 3.376601 3.031973 2.126767 3.999471 11 H 3.330222 3.859945 3.449513 2.153546 4.240332 12 C 2.882057 2.487572 1.501815 2.542514 3.955518 13 H 3.376599 3.047054 2.126767 3.031972 4.363812 14 H 3.859946 3.330223 2.153546 3.449513 4.944016 6 7 8 9 10 6 H 0.000000 7 H 2.507096 0.000000 8 H 4.302428 5.009577 0.000000 9 C 3.955519 3.494451 2.202510 0.000000 10 H 4.363815 3.865210 2.661584 1.112167 0.000000 11 H 4.944015 4.340289 2.436180 1.107240 1.771324 12 C 3.492629 2.202511 3.494451 1.540646 2.181211 13 H 3.999469 2.661585 3.865210 2.181211 3.057047 14 H 4.240333 2.436179 4.340289 2.175730 2.369029 11 12 13 14 11 H 0.000000 12 C 2.175730 0.000000 13 H 2.369028 1.112168 0.000000 14 H 2.643782 1.107239 1.771324 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271211 -0.727909 -0.080341 2 6 0 -1.271214 0.727906 0.080341 3 6 0 -0.120957 1.419004 0.048838 4 6 0 -0.120953 -1.419004 -0.048837 5 1 0 -2.235588 -1.208261 -0.226000 6 1 0 -2.235592 1.208254 0.225998 7 1 0 -0.087738 2.499703 0.159538 8 1 0 -0.087731 -2.499703 -0.159534 9 6 0 1.202133 -0.747880 0.184583 10 1 0 1.461975 -0.866057 1.259494 11 1 0 2.001568 -1.266245 -0.379492 12 6 0 1.202130 0.747883 -0.184584 13 1 0 1.461969 0.866060 -1.259495 14 1 0 2.001565 1.266251 0.379490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833243 5.0088013 2.6463267 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9114768623 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000175 0.000000 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. 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) = 0.310461821650E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0016 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 0.000015003 0.000028777 0.000000744 2 6 0.000015020 -0.000028801 -0.000000759 3 6 -0.000020117 0.000001547 0.000000277 4 6 -0.000020125 -0.000001484 -0.000000245 5 1 0.000000670 -0.000002400 -0.000007377 6 1 0.000000664 0.000002402 0.000007408 7 1 -0.000007270 -0.000004062 -0.000002020 8 1 -0.000007272 0.000004031 0.000001966 9 6 0.000009242 -0.000026389 0.000065859 10 1 0.000011778 -0.000004162 -0.000047519 11 1 -0.000009297 0.000009586 -0.000015393 12 6 0.000009260 0.000026399 -0.000065951 13 1 0.000011768 0.000004151 0.000047574 14 1 -0.000009321 -0.000009595 0.000015436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065951 RMS 0.000021330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049105 RMS 0.000011137 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -8.17D-07 DEPred=-5.72D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.46D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01008 0.01297 0.01556 0.01692 Eigenvalues --- 0.02110 0.02387 0.03715 0.03751 0.05431 Eigenvalues --- 0.05920 0.08804 0.09557 0.10578 0.12231 Eigenvalues --- 0.15943 0.15992 0.16000 0.16194 0.21050 Eigenvalues --- 0.21056 0.21999 0.28553 0.30846 0.31255 Eigenvalues --- 0.32513 0.32514 0.32794 0.34927 0.34955 Eigenvalues --- 0.35060 0.35073 0.39967 0.43247 0.53990 Eigenvalues --- 0.72232 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.64689016D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99404 0.12845 -0.25908 0.18583 -0.04924 Iteration 1 RMS(Cart)= 0.00011745 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76780 0.00003 0.00003 0.00006 0.00009 2.76789 R2 2.53653 0.00002 0.00001 0.00001 0.00002 2.53655 R3 2.05449 0.00000 0.00000 0.00000 -0.00001 2.05448 R4 2.53653 0.00002 0.00001 0.00001 0.00002 2.53655 R5 2.05449 0.00000 0.00000 0.00000 -0.00001 2.05448 R6 2.05387 0.00000 0.00000 0.00002 0.00002 2.05389 R7 2.83802 -0.00001 0.00002 -0.00003 -0.00001 2.83801 R8 2.05387 0.00000 0.00000 0.00002 0.00002 2.05389 R9 2.83802 -0.00001 0.00002 -0.00003 -0.00001 2.83801 R10 2.10169 -0.00005 -0.00019 -0.00001 -0.00020 2.10149 R11 2.09238 0.00002 0.00009 0.00001 0.00010 2.09248 R12 2.91140 -0.00002 -0.00004 -0.00002 -0.00006 2.91134 R13 2.10169 -0.00005 -0.00019 -0.00001 -0.00020 2.10149 R14 2.09238 0.00002 0.00009 0.00001 0.00010 2.09248 A1 2.10504 -0.00001 -0.00004 0.00000 -0.00004 2.10500 A2 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A3 2.13626 0.00001 0.00003 0.00001 0.00004 2.13630 A4 2.10504 -0.00001 -0.00004 0.00000 -0.00004 2.10500 A5 2.04189 0.00000 0.00000 0.00000 0.00000 2.04189 A6 2.13626 0.00001 0.00003 0.00001 0.00004 2.13630 A7 2.13620 0.00001 -0.00002 0.00005 0.00003 2.13623 A8 2.12766 0.00000 0.00006 -0.00004 0.00002 2.12769 A9 2.01889 -0.00001 -0.00003 -0.00002 -0.00005 2.01883 A10 2.13620 0.00001 -0.00002 0.00005 0.00003 2.13623 A11 2.12766 0.00000 0.00006 -0.00004 0.00002 2.12769 A12 2.01888 -0.00001 -0.00003 -0.00002 -0.00005 2.01883 A13 1.88448 0.00000 0.00012 -0.00004 0.00009 1.88457 A14 1.92590 -0.00001 -0.00009 -0.00004 -0.00013 1.92578 A15 1.97862 0.00001 -0.00001 0.00000 0.00000 1.97862 A16 1.84829 0.00000 0.00000 0.00002 0.00003 1.84831 A17 1.91214 0.00000 0.00002 0.00005 0.00008 1.91222 A18 1.90970 0.00000 -0.00005 0.00000 -0.00005 1.90964 A19 1.97862 0.00001 -0.00001 0.00000 0.00000 1.97862 A20 1.88448 0.00000 0.00012 -0.00004 0.00009 1.88457 A21 1.92591 -0.00001 -0.00009 -0.00004 -0.00013 1.92578 A22 1.91214 0.00000 0.00002 0.00005 0.00008 1.91222 A23 1.90970 0.00000 -0.00005 0.00000 -0.00006 1.90964 A24 1.84829 0.00000 0.00000 0.00002 0.00003 1.84831 D1 0.18574 0.00000 0.00016 0.00005 0.00021 0.18594 D2 -2.95353 0.00000 0.00031 0.00003 0.00033 -2.95320 D3 -2.95353 0.00000 0.00031 0.00003 0.00033 -2.95320 D4 0.19039 0.00000 0.00046 0.00001 0.00046 0.19085 D5 3.13569 0.00000 -0.00006 -0.00002 -0.00009 3.13561 D6 0.02746 0.00000 -0.00015 0.00001 -0.00014 0.02732 D7 -0.00835 0.00000 -0.00022 0.00000 -0.00022 -0.00857 D8 -3.11659 0.00000 -0.00031 0.00003 -0.00028 -3.11686 D9 3.13570 0.00000 -0.00006 -0.00002 -0.00009 3.13561 D10 0.02746 0.00000 -0.00015 0.00001 -0.00014 0.02732 D11 -0.00835 0.00000 -0.00022 0.00000 -0.00022 -0.00857 D12 -3.11658 0.00000 -0.00031 0.00003 -0.00028 -3.11686 D13 -0.40868 0.00000 0.00012 -0.00011 0.00002 -0.40866 D14 1.71310 0.00000 0.00024 -0.00006 0.00017 1.71327 D15 -2.55761 0.00000 0.00026 -0.00007 0.00018 -2.55743 D16 2.76416 0.00000 0.00004 -0.00008 -0.00004 2.76413 D17 -1.39725 0.00000 0.00015 -0.00004 0.00012 -1.39713 D18 0.61523 0.00000 0.00018 -0.00005 0.00013 0.61536 D19 1.71310 0.00000 0.00023 -0.00006 0.00017 1.71327 D20 -2.55761 0.00000 0.00026 -0.00008 0.00018 -2.55743 D21 -0.40868 0.00000 0.00012 -0.00011 0.00001 -0.40866 D22 -1.39724 0.00000 0.00015 -0.00004 0.00011 -1.39713 D23 0.61523 0.00000 0.00018 -0.00005 0.00013 0.61536 D24 2.76417 0.00000 0.00004 -0.00008 -0.00004 2.76413 D25 0.56972 0.00001 -0.00012 0.00016 0.00005 0.56977 D26 -1.53649 0.00000 -0.00029 0.00017 -0.00012 -1.53660 D27 2.72756 0.00000 -0.00027 0.00012 -0.00016 2.72740 D28 -1.53649 0.00000 -0.00029 0.00017 -0.00012 -1.53660 D29 2.64049 0.00000 -0.00046 0.00018 -0.00028 2.64021 D30 0.62135 0.00000 -0.00045 0.00012 -0.00032 0.62102 D31 2.72756 0.00000 -0.00027 0.00012 -0.00016 2.72740 D32 0.62135 0.00000 -0.00045 0.00012 -0.00032 0.62102 D33 -1.39780 0.00000 -0.00043 0.00007 -0.00036 -1.39816 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.117820D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5018 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1122 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1072 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1122 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1072 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9916 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.3986 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6097 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9916 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.3986 -DE/DX = 0.0 ! ! A7 A(2,3,7) 122.395 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.9061 -DE/DX = 0.0 ! ! A9 A(7,3,12) 115.6736 -DE/DX = 0.0 ! ! A10 A(1,4,8) 122.395 -DE/DX = 0.0 ! ! A11 A(1,4,9) 121.9061 -DE/DX = 0.0 ! ! A12 A(8,4,9) 115.6736 -DE/DX = 0.0 ! ! A13 A(4,9,10) 107.9728 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.3462 -DE/DX = 0.0 ! ! A15 A(4,9,12) 113.3666 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.8991 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5576 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4176 -DE/DX = 0.0 ! ! A19 A(3,12,9) 113.3666 -DE/DX = 0.0 ! ! A20 A(3,12,13) 107.9727 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.3462 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5576 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4176 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.8992 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 10.642 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -169.2248 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -169.2248 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 10.9085 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.662 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.5733 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.4786 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -178.5673 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.6622 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.5735 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.4784 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -178.5671 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -23.4156 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 98.1532 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -146.5405 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 158.375 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -80.0563 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 35.25 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 98.1534 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -146.5403 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -23.4154 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -80.056 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 35.2503 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 158.3752 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 32.6428 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -88.0342 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 156.2775 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -88.0342 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 151.2888 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 35.6004 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 156.2774 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 35.6004 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -80.0879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273052 0.724662 -0.105851 2 6 0 1.273080 -0.724619 0.105811 3 6 0 0.122834 -1.416415 0.098594 4 6 0 0.122782 1.416419 -0.098597 5 1 0 2.237419 1.199622 -0.268289 6 1 0 2.237468 -1.199546 0.268218 7 1 0 0.089635 -2.492565 0.247144 8 1 0 0.089542 2.492568 -0.247143 9 6 0 -1.200289 0.753876 0.158247 10 1 0 -1.460117 0.909691 1.228353 11 1 0 -1.999740 1.252118 -0.423657 12 6 0 -1.200268 -0.753918 -0.158212 13 1 0 -1.460120 -0.909742 -1.228311 14 1 0 -1.999685 -1.252188 0.423715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464656 0.000000 3 C 2.439059 1.342274 0.000000 4 C 1.342274 2.439059 2.839689 0.000000 5 H 1.087188 2.184629 3.383744 2.132483 0.000000 6 H 2.184629 1.087188 2.132483 3.383744 2.458424 7 H 3.446104 2.132170 1.086861 3.924384 4.302429 8 H 2.132170 3.446104 3.924384 1.086861 2.507096 9 C 2.487572 2.882057 2.542514 1.501815 3.492629 10 H 3.047056 3.376601 3.031973 2.126767 3.999471 11 H 3.330222 3.859945 3.449513 2.153546 4.240332 12 C 2.882057 2.487572 1.501815 2.542514 3.955518 13 H 3.376599 3.047054 2.126767 3.031972 4.363812 14 H 3.859946 3.330223 2.153546 3.449513 4.944016 6 7 8 9 10 6 H 0.000000 7 H 2.507096 0.000000 8 H 4.302428 5.009577 0.000000 9 C 3.955519 3.494451 2.202510 0.000000 10 H 4.363815 3.865210 2.661584 1.112167 0.000000 11 H 4.944015 4.340289 2.436180 1.107240 1.771324 12 C 3.492629 2.202511 3.494451 1.540646 2.181211 13 H 3.999469 2.661585 3.865210 2.181211 3.057047 14 H 4.240333 2.436179 4.340289 2.175730 2.369029 11 12 13 14 11 H 0.000000 12 C 2.175730 0.000000 13 H 2.369028 1.112168 0.000000 14 H 2.643782 1.107239 1.771324 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271211 -0.727909 -0.080341 2 6 0 -1.271214 0.727906 0.080341 3 6 0 -0.120957 1.419004 0.048838 4 6 0 -0.120953 -1.419004 -0.048837 5 1 0 -2.235588 -1.208261 -0.226000 6 1 0 -2.235592 1.208254 0.225998 7 1 0 -0.087738 2.499703 0.159538 8 1 0 -0.087731 -2.499703 -0.159534 9 6 0 1.202133 -0.747880 0.184583 10 1 0 1.461975 -0.866057 1.259494 11 1 0 2.001568 -1.266245 -0.379492 12 6 0 1.202130 0.747883 -0.184584 13 1 0 1.461969 0.866060 -1.259495 14 1 0 2.001565 1.266251 0.379490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833243 5.0088013 2.6463267 ********************************************************************** 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) Virtual (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 -- -1.07516 -0.95091 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63245 -0.60667 -0.55674 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46495 -0.42933 -0.41362 -0.41197 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22420 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95091 -0.94715 -0.79633 -0.75834 1 1 C 1S 0.34938 0.41091 -0.26874 -0.28003 -0.21036 2 1PX 0.12158 -0.01928 -0.11019 0.00449 0.23640 3 1PY 0.04470 0.07123 0.18270 0.17509 -0.24207 4 1PZ 0.01266 0.00809 0.00243 0.02983 -0.01011 5 2 C 1S 0.34938 0.41091 0.26874 0.28003 -0.21036 6 1PX 0.12158 -0.01928 0.11019 -0.00449 0.23640 7 1PY -0.04470 -0.07123 0.18270 0.17509 0.24207 8 1PZ -0.01266 -0.00809 0.00243 0.02983 0.01011 9 3 C 1S 0.36472 0.07067 0.47016 0.02805 0.36307 10 1PX -0.00570 -0.23048 -0.03380 -0.31090 0.01523 11 1PY -0.12125 -0.02923 -0.00387 -0.01219 0.14838 12 1PZ -0.01141 0.01590 -0.00726 0.04993 0.01075 13 4 C 1S 0.36472 0.07067 -0.47016 -0.02805 0.36307 14 1PX -0.00570 -0.23048 0.03380 0.31090 0.01523 15 1PY 0.12125 0.02923 -0.00387 -0.01219 -0.14838 16 1PZ 0.01141 -0.01590 -0.00726 0.04993 -0.01075 17 5 H 1S 0.10396 0.18167 -0.11467 -0.17471 -0.15798 18 6 H 1S 0.10396 0.18167 0.11467 0.17471 -0.15798 19 7 H 1S 0.11485 0.01530 0.21442 0.00146 0.25550 20 8 H 1S 0.11485 0.01530 -0.21442 -0.00146 0.25550 21 9 C 1S 0.37216 -0.39237 -0.22979 0.36239 -0.14255 22 1PX -0.08401 -0.07806 0.08286 0.03390 -0.18519 23 1PY 0.05424 -0.07258 0.14033 -0.19052 -0.16075 24 1PZ -0.02385 0.01453 0.00013 0.05616 -0.00516 25 10 H 1S 0.14653 -0.17430 -0.10003 0.20730 -0.08263 26 11 H 1S 0.13628 -0.19307 -0.10722 0.21095 -0.09711 27 12 C 1S 0.37216 -0.39237 0.22979 -0.36239 -0.14255 28 1PX -0.08401 -0.07806 -0.08286 -0.03390 -0.18519 29 1PY -0.05424 0.07258 0.14033 -0.19052 0.16075 30 1PZ 0.02385 -0.01453 0.00013 0.05616 0.00516 31 13 H 1S 0.14653 -0.17430 0.10003 -0.20730 -0.08263 32 14 H 1S 0.13628 -0.19307 0.10722 -0.21095 -0.09711 6 7 8 9 10 O O O O O Eigenvalues -- -0.63245 -0.60667 -0.55674 -0.53173 -0.51211 1 1 C 1S 0.04092 0.20922 -0.11560 0.00194 0.03965 2 1PX -0.32152 -0.14084 0.16125 -0.22065 0.29783 3 1PY -0.18847 -0.10377 0.03917 0.33084 0.01681 4 1PZ -0.03523 0.02575 0.15468 0.04163 0.04516 5 2 C 1S 0.04092 -0.20922 0.11560 0.00194 -0.03965 6 1PX -0.32152 0.14085 -0.16125 -0.22065 -0.29783 7 1PY 0.18847 -0.10377 0.03917 -0.33084 0.01681 8 1PZ 0.03523 0.02575 0.15468 -0.04163 0.04516 9 3 C 1S 0.03061 0.20397 -0.12599 0.02746 -0.06120 10 1PX -0.01831 0.12283 0.03423 0.40127 0.02327 11 1PY 0.34722 0.17818 -0.07047 0.04389 0.46611 12 1PZ 0.03091 0.10280 0.16518 -0.07986 0.03255 13 4 C 1S 0.03061 -0.20397 0.12599 0.02746 0.06120 14 1PX -0.01831 -0.12283 -0.03423 0.40127 -0.02327 15 1PY -0.34722 0.17818 -0.07046 -0.04389 0.46611 16 1PZ -0.03091 0.10279 0.16518 0.07986 0.03255 17 5 H 1S 0.26171 0.21547 -0.18708 0.03747 -0.18068 18 6 H 1S 0.26171 -0.21547 0.18708 0.03747 0.18068 19 7 H 1S 0.24143 0.23260 -0.10335 0.05359 0.31623 20 8 H 1S 0.24143 -0.23260 0.10335 0.05359 -0.31623 21 9 C 1S 0.01649 0.15889 -0.09258 -0.00264 0.04646 22 1PX 0.23736 0.13182 -0.17398 -0.28015 -0.16780 23 1PY -0.14470 0.01441 0.12994 -0.28183 -0.01802 24 1PZ 0.01266 0.31007 0.38955 0.05200 -0.11711 25 10 H 1S 0.06585 0.29261 0.17939 0.00790 -0.08669 26 11 H 1S 0.16302 0.02872 -0.31710 -0.07133 -0.01695 27 12 C 1S 0.01649 -0.15889 0.09258 -0.00264 -0.04646 28 1PX 0.23736 -0.13182 0.17398 -0.28015 0.16780 29 1PY 0.14470 0.01441 0.12994 0.28183 -0.01802 30 1PZ -0.01265 0.31007 0.38955 -0.05200 -0.11710 31 13 H 1S 0.06585 -0.29261 -0.17939 0.00790 0.08669 32 14 H 1S 0.16302 -0.02872 0.31710 -0.07133 0.01695 11 12 13 14 15 O O O O O Eigenvalues -- -0.48649 -0.46495 -0.42933 -0.41362 -0.41197 1 1 C 1S -0.06573 -0.00480 -0.03306 -0.01168 0.01104 2 1PX -0.23777 0.01031 0.29567 -0.02733 -0.07457 3 1PY -0.27296 -0.14386 -0.01441 -0.32689 -0.06639 4 1PZ -0.05049 0.08863 0.02134 -0.06138 0.54128 5 2 C 1S -0.06573 -0.00480 0.03306 -0.01168 -0.01104 6 1PX -0.23777 0.01031 -0.29567 -0.02734 0.07456 7 1PY 0.27296 0.14386 -0.01442 0.32690 -0.06636 8 1PZ 0.05049 -0.08863 0.02134 0.06132 0.54129 9 3 C 1S 0.01138 -0.02648 0.02610 0.00307 0.02370 10 1PX 0.09255 -0.09905 0.36445 0.05664 0.03234 11 1PY -0.03134 -0.03982 -0.08580 -0.30992 -0.05762 12 1PZ 0.00181 -0.22105 -0.07308 0.00279 0.37215 13 4 C 1S 0.01138 -0.02648 -0.02610 0.00307 -0.02370 14 1PX 0.09255 -0.09905 -0.36445 0.05664 -0.03234 15 1PY 0.03134 0.03982 -0.08580 0.30992 -0.05758 16 1PZ -0.00181 0.22105 -0.07308 -0.00283 0.37215 17 5 H 1S 0.22444 0.02982 -0.24251 0.14807 0.02739 18 6 H 1S 0.22444 0.02982 0.24251 0.14807 -0.02737 19 7 H 1S -0.01830 -0.07110 -0.05369 -0.27225 -0.00082 20 8 H 1S -0.01830 -0.07110 0.05369 -0.27225 0.00080 21 9 C 1S 0.08631 -0.00605 -0.01228 0.00235 -0.01456 22 1PX -0.30838 -0.02522 0.38979 -0.05540 0.04410 23 1PY 0.36753 -0.09180 0.02987 -0.38126 -0.04407 24 1PZ -0.04498 0.48279 0.01745 -0.11145 -0.15242 25 10 H 1S -0.07110 0.36244 0.07756 -0.06750 -0.11894 26 11 H 1S -0.23874 -0.17567 0.20885 0.16661 0.10621 27 12 C 1S 0.08631 -0.00605 0.01228 0.00235 0.01456 28 1PX -0.30838 -0.02522 -0.38979 -0.05540 -0.04411 29 1PY -0.36753 0.09180 0.02987 0.38126 -0.04403 30 1PZ 0.04498 -0.48279 0.01745 0.11146 -0.15241 31 13 H 1S -0.07110 0.36244 -0.07756 -0.06751 0.11894 32 14 H 1S -0.23874 -0.17567 -0.20885 0.16662 -0.10619 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14675 0.15498 1 1 C 1S 0.00151 -0.00103 -0.00033 0.04294 -0.01229 2 1PX 0.03030 0.04206 -0.05686 -0.01189 0.11581 3 1PY 0.04736 0.04443 -0.05942 0.20444 -0.01873 4 1PZ -0.41936 -0.41481 0.54853 0.00403 0.02010 5 2 C 1S 0.00151 0.00103 -0.00033 -0.04294 -0.01229 6 1PX 0.03029 -0.04206 -0.05686 0.01189 0.11581 7 1PY -0.04736 0.04443 0.05942 0.20444 0.01873 8 1PZ 0.41936 -0.41481 -0.54853 0.00403 -0.02010 9 3 C 1S -0.01014 -0.00173 0.00827 -0.08859 0.18854 10 1PX 0.04694 0.06779 0.02722 -0.11919 0.39927 11 1PY -0.04313 -0.05687 -0.04893 0.16470 -0.15508 12 1PZ 0.50394 0.54967 0.42510 0.07050 -0.04843 13 4 C 1S -0.01014 0.00172 0.00827 0.08859 0.18854 14 1PX 0.04694 -0.06779 0.02722 0.11919 0.39927 15 1PY 0.04313 -0.05687 0.04893 0.16470 0.15508 16 1PZ -0.50394 0.54967 -0.42510 0.07050 0.04843 17 5 H 1S 0.01082 -0.01362 -0.01824 0.07491 0.16278 18 6 H 1S 0.01082 0.01362 -0.01824 -0.07491 0.16278 19 7 H 1S 0.00311 0.00765 -0.00703 -0.15720 -0.00694 20 8 H 1S 0.00311 -0.00765 -0.00703 0.15720 -0.00694 21 9 C 1S -0.01283 -0.02398 -0.00915 0.11226 -0.13870 22 1PX -0.01436 0.00085 -0.00351 0.12481 0.41386 23 1PY -0.04031 -0.04864 -0.01999 0.57434 0.12558 24 1PZ 0.16651 -0.01308 0.00300 -0.07695 0.07865 25 10 H 1S 0.15998 -0.08550 0.07691 0.01990 -0.06996 26 11 H 1S -0.08608 0.05958 -0.04040 0.08584 -0.14286 27 12 C 1S -0.01283 0.02398 -0.00915 -0.11226 -0.13870 28 1PX -0.01436 -0.00085 -0.00351 -0.12482 0.41386 29 1PY 0.04031 -0.04864 0.01999 0.57434 -0.12558 30 1PZ -0.16651 -0.01308 -0.00300 -0.07695 -0.07865 31 13 H 1S 0.15998 0.08550 0.07691 -0.01990 -0.06997 32 14 H 1S -0.08608 -0.05958 -0.04040 -0.08584 -0.14286 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20114 0.21097 0.21259 1 1 C 1S 0.18603 0.15571 -0.06290 0.16941 -0.04999 2 1PX 0.05149 -0.11382 -0.06036 0.32032 0.29387 3 1PY 0.35315 0.42388 -0.02576 -0.10209 0.00523 4 1PZ 0.05429 0.03669 0.01403 0.01535 0.05753 5 2 C 1S -0.18603 -0.15571 0.06290 0.16941 -0.04999 6 1PX -0.05149 0.11382 0.06036 0.32032 0.29387 7 1PY 0.35315 0.42388 -0.02576 0.10209 -0.00523 8 1PZ 0.05429 0.03669 0.01403 -0.01535 -0.05752 9 3 C 1S -0.10634 0.13954 0.01515 -0.23474 -0.28208 10 1PX -0.18782 0.33426 0.09120 0.13818 0.07007 11 1PY 0.14816 0.02682 0.02002 0.30078 -0.07583 12 1PZ 0.00221 -0.02524 -0.07177 -0.00351 0.01948 13 4 C 1S 0.10634 -0.13954 -0.01515 -0.23474 -0.28208 14 1PX 0.18782 -0.33426 -0.09120 0.13818 0.07007 15 1PY 0.14816 0.02682 0.02002 -0.30078 0.07583 16 1PZ 0.00221 -0.02524 -0.07177 0.00351 -0.01948 17 5 H 1S 0.08300 -0.04906 -0.01344 0.10636 0.29878 18 6 H 1S -0.08300 0.04906 0.01345 0.10636 0.29878 19 7 H 1S -0.06677 -0.17836 -0.02601 -0.10636 0.27641 20 8 H 1S 0.06677 0.17836 0.02601 -0.10636 0.27641 21 9 C 1S -0.25641 0.10125 0.04452 0.14656 -0.05433 22 1PX 0.26894 -0.26731 -0.21434 0.00366 -0.16333 23 1PY -0.24303 -0.10156 0.07826 -0.12490 0.05893 24 1PZ 0.20691 -0.11165 0.38269 -0.21960 0.18919 25 10 H 1S -0.12340 0.10255 -0.37300 0.10152 -0.10992 26 11 H 1S 0.00357 0.00056 0.37008 -0.27406 0.26560 27 12 C 1S 0.25641 -0.10125 -0.04452 0.14656 -0.05432 28 1PX -0.26894 0.26731 0.21434 0.00366 -0.16333 29 1PY -0.24303 -0.10156 0.07826 0.12490 -0.05893 30 1PZ 0.20691 -0.11166 0.38269 0.21960 -0.18919 31 13 H 1S 0.12340 -0.10255 0.37301 0.10152 -0.10992 32 14 H 1S -0.00357 -0.00056 -0.37008 -0.27406 0.26560 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22420 0.22949 0.23262 0.23621 1 1 C 1S 0.37805 -0.15459 0.11170 0.27860 0.00596 2 1PX 0.07959 -0.01382 -0.09916 -0.12284 -0.15775 3 1PY -0.13403 0.08557 -0.10565 0.07857 0.15213 4 1PZ -0.01049 -0.01381 -0.01882 -0.00101 0.00744 5 2 C 1S -0.37805 -0.15459 0.11170 -0.27860 -0.00596 6 1PX -0.07959 -0.01382 -0.09916 0.12284 0.15775 7 1PY -0.13403 -0.08557 0.10565 0.07858 0.15213 8 1PZ -0.01049 0.01381 0.01882 -0.00101 0.00744 9 3 C 1S 0.30302 -0.04320 -0.20084 -0.14038 -0.21803 10 1PX -0.20346 -0.09252 -0.01880 -0.11680 0.13150 11 1PY -0.04723 -0.24752 -0.23542 -0.25026 -0.15946 12 1PZ 0.01213 -0.06660 -0.01311 -0.01617 -0.02865 13 4 C 1S -0.30302 -0.04321 -0.20084 0.14038 0.21803 14 1PX 0.20346 -0.09252 -0.01881 0.11680 -0.13150 15 1PY -0.04723 0.24752 0.23542 -0.25026 -0.15946 16 1PZ 0.01213 0.06660 0.01311 -0.01617 -0.02865 17 5 H 1S -0.28641 0.13070 -0.20151 -0.26093 -0.06278 18 6 H 1S 0.28641 0.13070 -0.20151 0.26093 0.06278 19 7 H 1S -0.18386 0.25443 0.34829 0.30942 0.26584 20 8 H 1S 0.18386 0.25443 0.34829 -0.30941 -0.26584 21 9 C 1S 0.18550 -0.14413 0.23998 -0.19607 0.32649 22 1PX 0.03059 0.02005 0.12252 -0.10581 0.17970 23 1PY 0.01202 -0.02690 -0.14511 0.11479 0.01878 24 1PZ 0.03907 -0.35387 0.05643 -0.02112 0.04369 25 10 H 1S -0.16681 0.38895 -0.22181 0.16993 -0.26685 26 11 H 1S -0.12806 -0.10974 -0.24886 0.22116 -0.27173 27 12 C 1S -0.18550 -0.14413 0.23998 0.19608 -0.32649 28 1PX -0.03059 0.02006 0.12252 0.10581 -0.17970 29 1PY 0.01202 0.02690 0.14510 0.11479 0.01878 30 1PZ 0.03907 0.35387 -0.05643 -0.02112 0.04369 31 13 H 1S 0.16681 0.38895 -0.22181 -0.16993 0.26685 32 14 H 1S 0.12806 -0.10973 -0.24886 -0.22117 0.27173 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06494 -0.30158 2 1PX 0.43914 0.05442 3 1PY 0.15054 0.22855 4 1PZ 0.04788 0.03589 5 2 C 1S -0.06494 -0.30158 6 1PX -0.43914 0.05442 7 1PY 0.15054 -0.22855 8 1PZ 0.04788 -0.03589 9 3 C 1S 0.13329 0.12263 10 1PX -0.07124 -0.26154 11 1PY -0.30244 0.01044 12 1PZ -0.02411 0.03576 13 4 C 1S -0.13329 0.12263 14 1PX 0.07124 -0.26154 15 1PY -0.30244 -0.01044 16 1PZ -0.02411 -0.03576 17 5 H 1S 0.33669 0.32082 18 6 H 1S -0.33669 0.32083 19 7 H 1S 0.15628 -0.08224 20 8 H 1S -0.15628 -0.08224 21 9 C 1S 0.09446 0.23909 22 1PX -0.11212 0.07295 23 1PY 0.04851 -0.13444 24 1PZ -0.00107 0.04946 25 10 H 1S -0.03245 -0.19149 26 11 H 1S 0.02017 -0.19587 27 12 C 1S -0.09446 0.23909 28 1PX 0.11212 0.07295 29 1PY 0.04851 0.13444 30 1PZ -0.00107 -0.04946 31 13 H 1S 0.03245 -0.19149 32 14 H 1S -0.02017 -0.19587 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10377 2 1PX -0.06271 1.04218 3 1PY -0.02539 0.03100 0.99237 4 1PZ -0.00589 0.00722 -0.00239 1.02860 5 2 C 1S 0.26154 0.01145 0.47044 0.05186 1.10377 6 1PX 0.01145 0.08344 0.00188 0.00489 -0.06271 7 1PY -0.47044 -0.00188 -0.66743 -0.10330 0.02539 8 1PZ -0.05186 -0.00489 -0.10330 0.25527 0.00589 9 3 C 1S 0.00145 -0.00692 -0.00457 0.00218 0.32143 10 1PX 0.00210 0.00875 0.01903 0.00816 -0.42637 11 1PY 0.01014 -0.00912 0.01603 0.00568 -0.27210 12 1PZ 0.00253 -0.01094 0.00030 -0.00942 0.00973 13 4 C 1S 0.32143 0.44508 -0.25149 0.00874 0.00145 14 1PX -0.42637 -0.40256 0.33513 -0.09358 0.00210 15 1PY 0.27209 0.33575 -0.06082 -0.08024 -0.01014 16 1PZ -0.00973 -0.09499 -0.07983 0.93348 -0.00253 17 5 H 1S 0.57197 -0.70724 -0.35426 -0.10596 -0.01845 18 6 H 1S -0.01845 -0.00236 -0.02390 0.00361 0.57197 19 7 H 1S 0.04852 0.00219 0.07672 0.01202 -0.01902 20 8 H 1S -0.01902 -0.01910 0.00717 -0.00104 0.04852 21 9 C 1S 0.00014 -0.01143 -0.00315 -0.00679 -0.02508 22 1PX 0.00919 0.02709 -0.01492 0.01044 0.02167 23 1PY -0.00282 0.01784 0.00774 -0.00040 -0.00860 24 1PZ -0.00258 0.00970 0.00803 -0.06769 0.00872 25 10 H 1S 0.01126 0.02342 0.00250 -0.10673 0.00326 26 11 H 1S 0.03141 0.02963 -0.02996 0.06739 0.00739 27 12 C 1S -0.02508 -0.01515 -0.01626 0.01730 0.00014 28 1PX 0.02167 0.00153 0.02823 0.00120 0.00919 29 1PY 0.00860 0.01958 -0.01548 -0.03516 0.00282 30 1PZ -0.00872 -0.00559 -0.00469 -0.00232 0.00258 31 13 H 1S 0.00326 0.00082 0.00249 -0.00505 0.01126 32 14 H 1S 0.00739 0.00416 0.00364 -0.00821 0.03141 6 7 8 9 10 6 1PX 1.04218 7 1PY -0.03100 0.99237 8 1PZ -0.00722 -0.00239 1.02860 9 3 C 1S 0.44508 0.25150 -0.00874 1.11355 10 1PX -0.40256 -0.33513 0.09358 0.01197 0.97399 11 1PY -0.33575 -0.06082 -0.08025 0.06106 0.00703 12 1PZ 0.09499 -0.07983 0.93348 0.00690 -0.00201 13 4 C 1S -0.00692 0.00457 -0.00218 -0.02368 -0.00798 14 1PX 0.00875 -0.01903 -0.00816 -0.00798 -0.01990 15 1PY 0.00912 0.01603 0.00568 -0.01734 -0.00260 16 1PZ 0.01094 0.00030 -0.00942 0.00534 -0.04133 17 5 H 1S -0.00236 0.02390 -0.00361 0.03725 -0.04272 18 6 H 1S -0.70724 0.35425 0.10596 -0.01907 0.01105 19 7 H 1S -0.01910 -0.00717 0.00104 0.57189 0.02394 20 8 H 1S 0.00219 -0.07672 -0.01202 0.00971 0.00354 21 9 C 1S -0.01515 0.01626 -0.01730 0.00131 0.00096 22 1PX 0.00153 -0.02823 -0.00120 0.00704 0.01102 23 1PY -0.01958 -0.01548 -0.03516 -0.00398 -0.01419 24 1PZ 0.00559 -0.00469 -0.00232 -0.00649 -0.00096 25 10 H 1S 0.00082 -0.00249 0.00505 0.00299 0.00933 26 11 H 1S 0.00416 -0.00364 0.00821 0.03494 0.04241 27 12 C 1S -0.01143 0.00315 0.00679 0.23053 0.37063 28 1PX 0.02709 0.01492 -0.01044 -0.43379 -0.53489 29 1PY -0.01784 0.00774 -0.00040 0.19613 0.29320 30 1PZ -0.00970 0.00803 -0.06769 0.08573 0.13160 31 13 H 1S 0.02342 -0.00250 0.10673 0.00148 -0.00434 32 14 H 1S 0.02963 0.02996 -0.06739 -0.00634 0.00294 11 12 13 14 15 11 1PY 1.05070 12 1PZ 0.00396 0.99191 13 4 C 1S 0.01734 -0.00534 1.11355 14 1PX 0.00260 0.04133 0.01197 0.97399 15 1PY 0.00854 0.02044 -0.06106 -0.00703 1.05070 16 1PZ 0.02044 -0.25075 -0.00690 0.00201 0.00396 17 5 H 1S -0.02851 0.02035 -0.01907 0.01105 -0.01484 18 6 H 1S 0.01484 -0.00122 0.03725 -0.04272 0.02851 19 7 H 1S 0.79458 0.08123 0.00971 0.00354 0.00513 20 8 H 1S -0.00513 0.00415 0.57189 0.02394 -0.79458 21 9 C 1S 0.00604 0.00307 0.23053 0.37063 0.21338 22 1PX 0.00877 -0.01313 -0.43379 -0.53489 -0.32551 23 1PY 0.01577 0.01472 -0.19613 -0.29320 -0.06870 24 1PZ -0.00453 0.02139 -0.08573 -0.13160 -0.07622 25 10 H 1S -0.00552 0.02858 0.00148 -0.00434 -0.00591 26 11 H 1S -0.02379 -0.02770 -0.00634 0.00294 -0.00274 27 12 C 1S -0.21337 -0.06810 0.00131 0.00096 -0.00604 28 1PX 0.32551 0.11338 0.00704 0.01102 -0.00877 29 1PY -0.06870 -0.04171 0.00398 0.01419 0.01577 30 1PZ -0.07622 0.12747 0.00649 0.00096 -0.00453 31 13 H 1S 0.00591 -0.04355 0.00299 0.00933 0.00552 32 14 H 1S 0.00274 0.02992 0.03494 0.04241 0.02379 16 17 18 19 20 16 1PZ 0.99191 17 5 H 1S 0.00122 0.85856 18 6 H 1S -0.02035 -0.01068 0.85856 19 7 H 1S -0.00415 -0.01297 -0.01486 0.86605 20 8 H 1S -0.08123 -0.01486 -0.01297 0.01146 0.86605 21 9 C 1S 0.06810 0.04464 0.00954 0.03095 -0.02163 22 1PX -0.11338 -0.07567 -0.00576 -0.00192 0.02835 23 1PY -0.04171 -0.03385 0.00296 0.05991 0.01003 24 1PZ 0.12747 -0.01460 -0.00205 -0.01301 0.01048 25 10 H 1S 0.04355 -0.00185 0.00480 0.00134 0.01377 26 11 H 1S -0.02993 -0.00877 0.00615 -0.01048 -0.01092 27 12 C 1S -0.00307 0.00954 0.04464 -0.02163 0.03095 28 1PX 0.01313 -0.00576 -0.07567 0.02835 -0.00192 29 1PY 0.01472 -0.00296 0.03385 -0.01003 -0.05991 30 1PZ 0.02139 0.00205 0.01460 -0.01048 0.01301 31 13 H 1S -0.02858 0.00480 -0.00185 0.01377 0.00134 32 14 H 1S 0.02770 0.00615 -0.00877 -0.01092 -0.01048 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.04217 1.03797 23 1PY -0.01952 -0.03330 1.00229 24 1PZ 0.01424 -0.01903 0.02134 1.13445 25 10 H 1S 0.49995 0.17977 -0.06976 0.81972 0.85621 26 11 H 1S 0.51051 0.59300 -0.38461 -0.45505 0.02223 27 12 C 1S 0.20049 -0.02613 0.42685 -0.10614 0.00096 28 1PX -0.02613 0.08716 -0.02204 0.00199 -0.00278 29 1PY -0.42685 0.02204 -0.69732 0.19364 0.00220 30 1PZ 0.10614 -0.00199 0.19364 0.01873 -0.01223 31 13 H 1S 0.00096 -0.00278 -0.00220 0.01223 0.06239 32 14 H 1S -0.00992 0.00837 -0.00797 -0.00166 -0.02182 26 27 28 29 30 26 11 H 1S 0.86505 27 12 C 1S -0.00992 1.08237 28 1PX 0.00837 0.04217 1.03797 29 1PY 0.00797 0.01952 0.03330 1.00229 30 1PZ 0.00166 -0.01424 0.01903 0.02134 1.13445 31 13 H 1S -0.02182 0.49995 0.17976 0.06976 -0.81972 32 14 H 1S 0.01482 0.51051 0.59300 0.38462 0.45505 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.02223 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10377 2 1PX 0.00000 1.04218 3 1PY 0.00000 0.00000 0.99237 4 1PZ 0.00000 0.00000 0.00000 1.02860 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10377 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04218 7 1PY 0.00000 0.99237 8 1PZ 0.00000 0.00000 1.02860 9 3 C 1S 0.00000 0.00000 0.00000 1.11355 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97399 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05070 12 1PZ 0.00000 0.99191 13 4 C 1S 0.00000 0.00000 1.11355 14 1PX 0.00000 0.00000 0.00000 0.97399 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05070 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99191 17 5 H 1S 0.00000 0.85856 18 6 H 1S 0.00000 0.00000 0.85856 19 7 H 1S 0.00000 0.00000 0.00000 0.86605 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.00000 1.03797 23 1PY 0.00000 0.00000 1.00229 24 1PZ 0.00000 0.00000 0.00000 1.13445 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85621 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86505 27 12 C 1S 0.00000 1.08237 28 1PX 0.00000 0.00000 1.03797 29 1PY 0.00000 0.00000 0.00000 1.00229 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13445 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10377 2 1PX 1.04218 3 1PY 0.99237 4 1PZ 1.02860 5 2 C 1S 1.10377 6 1PX 1.04218 7 1PY 0.99237 8 1PZ 1.02860 9 3 C 1S 1.11355 10 1PX 0.97399 11 1PY 1.05070 12 1PZ 0.99191 13 4 C 1S 1.11355 14 1PX 0.97399 15 1PY 1.05070 16 1PZ 0.99191 17 5 H 1S 0.85856 18 6 H 1S 0.85856 19 7 H 1S 0.86605 20 8 H 1S 0.86605 21 9 C 1S 1.08237 22 1PX 1.03797 23 1PY 1.00229 24 1PZ 1.13445 25 10 H 1S 0.85621 26 11 H 1S 0.86505 27 12 C 1S 1.08237 28 1PX 1.03797 29 1PY 1.00229 30 1PZ 1.13445 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166911 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166911 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130143 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858557 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858557 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866054 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257078 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856205 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865052 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257078 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856205 0.000000 14 H 0.000000 0.865052 Mulliken charges: 1 1 C -0.166911 2 C -0.166911 3 C -0.130143 4 C -0.130143 5 H 0.141443 6 H 0.141443 7 H 0.133946 8 H 0.133946 9 C -0.257078 10 H 0.143795 11 H 0.134948 12 C -0.257078 13 H 0.143795 14 H 0.134948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025468 2 C -0.025468 3 C 0.003803 4 C 0.003803 9 C 0.021665 12 C 0.021665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7502 Y= 0.0000 Z= 0.0000 Tot= 0.7502 N-N= 1.329114768623D+02 E-N=-2.262875211055D+02 KE=-1.967726512261D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075159 -1.083071 2 O -0.950910 -0.960650 3 O -0.947153 -0.948088 4 O -0.796327 -0.790568 5 O -0.758343 -0.750704 6 O -0.632446 -0.618350 7 O -0.606669 -0.625519 8 O -0.556738 -0.567564 9 O -0.531729 -0.461636 10 O -0.512112 -0.499112 11 O -0.486493 -0.475854 12 O -0.464952 -0.475959 13 O -0.429328 -0.414626 14 O -0.413619 -0.410155 15 O -0.411970 -0.412561 16 O -0.324090 -0.344215 17 V 0.021337 -0.265264 18 V 0.079948 -0.225131 19 V 0.146749 -0.177311 20 V 0.154985 -0.185508 21 V 0.170057 -0.184997 22 V 0.180741 -0.164201 23 V 0.201138 -0.229356 24 V 0.210970 -0.180626 25 V 0.212589 -0.223011 26 V 0.221169 -0.228062 27 V 0.224202 -0.209813 28 V 0.229494 -0.228355 29 V 0.232620 -0.218982 30 V 0.236214 -0.211576 31 V 0.241561 -0.159633 32 V 0.241751 -0.195343 Total kinetic energy from orbitals=-1.967726512261D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C6H8|LLT15|19-Oct-2017|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,1.2730517179,0.7246620972,-0. 1058514604|C,1.2730799416,-0.7246189743,0.1058110986|C,0.1228338652,-1 .416415134,0.0985936956|C,0.1227821273,1.4164187451,-0.0985969936|H,2. 2374187907,1.199622209,-0.2682888696|H,2.2374684873,-1.1995458395,0.26 82182963|H,0.0896346942,-2.4925646901,0.2471441859|H,0.089541637,2.492 5676719,-0.2471433435|C,-1.2002890178,0.7538763259,0.158246917|H,-1.46 01168861,0.9096913501,1.2283532676|H,-1.9997404774,1.2521180328,-0.423 6568317|C,-1.2002676105,-0.7539182856,-0.1582115023|H,-1.4601204296,-0 .9097416916,-1.2283107547|H,-1.9996852999,-1.2521877669,0.4237145549|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0310462|RMSD=6.063e-009|RMSF=2 .133e-005|Dipole=-0.2951358,-0.0000048,0.0000043|PG=C01 [X(C6H8)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:47:51 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2730517179,0.7246620972,-0.1058514604 C,0,1.2730799416,-0.7246189743,0.1058110986 C,0,0.1228338652,-1.416415134,0.0985936956 C,0,0.1227821273,1.4164187451,-0.0985969936 H,0,2.2374187907,1.199622209,-0.2682888696 H,0,2.2374684873,-1.1995458395,0.2682182963 H,0,0.0896346942,-2.4925646901,0.2471441859 H,0,0.089541637,2.4925676719,-0.2471433435 C,0,-1.2002890178,0.7538763259,0.158246917 H,0,-1.4601168861,0.9096913501,1.2283532676 H,0,-1.9997404774,1.2521180328,-0.4236568317 C,0,-1.2002676105,-0.7539182856,-0.1582115023 H,0,-1.4601204296,-0.9097416916,-1.2283107547 H,0,-1.9996852999,-1.2521877669,0.4237145549 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3423 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3423 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0869 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5018 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5018 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1122 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1072 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5406 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1122 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1072 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.6097 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 116.9916 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 122.3986 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6097 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 116.9916 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 122.3986 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 122.395 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 121.9061 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 115.6736 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 122.395 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 121.9061 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 115.6736 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 107.9728 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 110.3462 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 113.3666 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.8991 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5576 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.4176 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 113.3666 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 107.9727 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 110.3462 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5576 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.4176 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.8992 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 10.642 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -169.2248 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -169.2248 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 10.9085 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 179.662 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 1.5733 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.4786 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -178.5673 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 179.6622 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 1.5735 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.4784 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) -178.5671 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) -23.4156 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 98.1532 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -146.5405 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 158.375 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -80.0563 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 35.25 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 98.1534 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -146.5403 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -23.4154 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -80.056 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 35.2503 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 158.3752 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 32.6428 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -88.0342 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 156.2775 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -88.0342 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 151.2888 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 35.6004 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 156.2774 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 35.6004 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -80.0879 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 1.273052 0.724662 -0.105851 2 6 0 1.273080 -0.724619 0.105811 3 6 0 0.122834 -1.416415 0.098594 4 6 0 0.122782 1.416419 -0.098597 5 1 0 2.237419 1.199622 -0.268289 6 1 0 2.237468 -1.199546 0.268218 7 1 0 0.089635 -2.492565 0.247144 8 1 0 0.089542 2.492568 -0.247143 9 6 0 -1.200289 0.753876 0.158247 10 1 0 -1.460117 0.909691 1.228353 11 1 0 -1.999740 1.252118 -0.423657 12 6 0 -1.200268 -0.753918 -0.158212 13 1 0 -1.460120 -0.909742 -1.228311 14 1 0 -1.999685 -1.252188 0.423715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464656 0.000000 3 C 2.439059 1.342274 0.000000 4 C 1.342274 2.439059 2.839689 0.000000 5 H 1.087188 2.184629 3.383744 2.132483 0.000000 6 H 2.184629 1.087188 2.132483 3.383744 2.458424 7 H 3.446104 2.132170 1.086861 3.924384 4.302429 8 H 2.132170 3.446104 3.924384 1.086861 2.507096 9 C 2.487572 2.882057 2.542514 1.501815 3.492629 10 H 3.047056 3.376601 3.031973 2.126767 3.999471 11 H 3.330222 3.859945 3.449513 2.153546 4.240332 12 C 2.882057 2.487572 1.501815 2.542514 3.955518 13 H 3.376599 3.047054 2.126767 3.031972 4.363812 14 H 3.859946 3.330223 2.153546 3.449513 4.944016 6 7 8 9 10 6 H 0.000000 7 H 2.507096 0.000000 8 H 4.302428 5.009577 0.000000 9 C 3.955519 3.494451 2.202510 0.000000 10 H 4.363815 3.865210 2.661584 1.112167 0.000000 11 H 4.944015 4.340289 2.436180 1.107240 1.771324 12 C 3.492629 2.202511 3.494451 1.540646 2.181211 13 H 3.999469 2.661585 3.865210 2.181211 3.057047 14 H 4.240333 2.436179 4.340289 2.175730 2.369029 11 12 13 14 11 H 0.000000 12 C 2.175730 0.000000 13 H 2.369028 1.112168 0.000000 14 H 2.643782 1.107239 1.771324 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271211 -0.727909 -0.080341 2 6 0 -1.271214 0.727906 0.080341 3 6 0 -0.120957 1.419004 0.048838 4 6 0 -0.120953 -1.419004 -0.048837 5 1 0 -2.235588 -1.208261 -0.226000 6 1 0 -2.235592 1.208254 0.225998 7 1 0 -0.087738 2.499703 0.159538 8 1 0 -0.087731 -2.499703 -0.159534 9 6 0 1.202133 -0.747880 0.184583 10 1 0 1.461975 -0.866057 1.259494 11 1 0 2.001568 -1.266245 -0.379492 12 6 0 1.202130 0.747883 -0.184584 13 1 0 1.461969 0.866060 -1.259495 14 1 0 2.001565 1.266251 0.379490 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833243 5.0088013 2.6463267 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.402241373692 -1.375549580820 -0.151823011338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.402245578160 1.375542504213 0.151821812731 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 -0.228575173593 2.681529006564 0.092290529557 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 -0.228567202009 -2.681529601253 -0.092288145917 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.224649813119 -2.283282136896 -0.427077715686 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.224657035955 2.283269456700 0.427075151068 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.165801599382 4.723753268978 0.301483461577 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.165788011976 -4.723754439689 -0.301475142511 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 C9 Shell 9 SP 6 bf 21 - 24 2.271701984937 -1.413287594703 0.348811735860 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 H10 Shell 10 S 6 bf 25 - 25 2.762731679447 -1.636609636857 2.380098508006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 3.782414751186 -2.392855332414 -0.717136651004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 2.271697194350 1.413294426958 -0.348812642688 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 H13 Shell 13 S 6 bf 31 - 31 2.762721675892 1.636616821751 -2.380100976423 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 H14 Shell 14 S 6 bf 32 - 32 3.782409242903 2.392867032680 0.717131695742 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 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9114768623 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\llt15\Desktop\comlab3\Q2\Cyclohexadiene_llt15_freq_pm6_redo.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=893396. 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) = 0.310461821644E-01 A.U. after 2 cycles NFock= 1 Conv=0.96D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.03D-03 Max=6.81D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.11D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.19D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.27 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) Virtual (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 -- -1.07516 -0.95091 -0.94715 -0.79633 -0.75834 Alpha occ. eigenvalues -- -0.63245 -0.60667 -0.55674 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46495 -0.42933 -0.41362 -0.41197 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07995 0.14675 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20114 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22420 0.22949 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07516 -0.95091 -0.94715 -0.79633 -0.75834 1 1 C 1S 0.34938 0.41091 -0.26874 -0.28003 -0.21036 2 1PX 0.12158 -0.01928 -0.11019 0.00449 0.23640 3 1PY 0.04470 0.07123 0.18270 0.17509 -0.24207 4 1PZ 0.01266 0.00809 0.00243 0.02983 -0.01011 5 2 C 1S 0.34938 0.41091 0.26874 0.28003 -0.21036 6 1PX 0.12158 -0.01928 0.11019 -0.00449 0.23640 7 1PY -0.04470 -0.07123 0.18270 0.17509 0.24207 8 1PZ -0.01266 -0.00809 0.00243 0.02983 0.01011 9 3 C 1S 0.36472 0.07067 0.47016 0.02805 0.36307 10 1PX -0.00570 -0.23048 -0.03380 -0.31090 0.01523 11 1PY -0.12125 -0.02923 -0.00387 -0.01219 0.14838 12 1PZ -0.01141 0.01590 -0.00726 0.04993 0.01075 13 4 C 1S 0.36472 0.07067 -0.47016 -0.02805 0.36307 14 1PX -0.00570 -0.23048 0.03380 0.31090 0.01523 15 1PY 0.12125 0.02923 -0.00387 -0.01219 -0.14838 16 1PZ 0.01141 -0.01590 -0.00726 0.04993 -0.01075 17 5 H 1S 0.10396 0.18167 -0.11467 -0.17471 -0.15798 18 6 H 1S 0.10396 0.18167 0.11467 0.17471 -0.15798 19 7 H 1S 0.11485 0.01530 0.21442 0.00146 0.25550 20 8 H 1S 0.11485 0.01530 -0.21442 -0.00146 0.25550 21 9 C 1S 0.37216 -0.39237 -0.22979 0.36239 -0.14255 22 1PX -0.08401 -0.07806 0.08286 0.03390 -0.18519 23 1PY 0.05424 -0.07258 0.14033 -0.19052 -0.16075 24 1PZ -0.02385 0.01453 0.00013 0.05616 -0.00516 25 10 H 1S 0.14653 -0.17430 -0.10003 0.20730 -0.08263 26 11 H 1S 0.13628 -0.19307 -0.10722 0.21095 -0.09711 27 12 C 1S 0.37216 -0.39237 0.22979 -0.36239 -0.14255 28 1PX -0.08401 -0.07806 -0.08286 -0.03390 -0.18519 29 1PY -0.05424 0.07258 0.14033 -0.19052 0.16075 30 1PZ 0.02385 -0.01453 0.00013 0.05616 0.00516 31 13 H 1S 0.14653 -0.17430 0.10003 -0.20730 -0.08263 32 14 H 1S 0.13628 -0.19307 0.10722 -0.21095 -0.09711 6 7 8 9 10 O O O O O Eigenvalues -- -0.63245 -0.60667 -0.55674 -0.53173 -0.51211 1 1 C 1S 0.04092 0.20922 -0.11560 0.00194 0.03965 2 1PX -0.32152 -0.14084 0.16125 -0.22065 0.29783 3 1PY -0.18847 -0.10377 0.03917 0.33084 0.01681 4 1PZ -0.03523 0.02575 0.15468 0.04163 0.04516 5 2 C 1S 0.04092 -0.20922 0.11560 0.00194 -0.03965 6 1PX -0.32152 0.14085 -0.16125 -0.22065 -0.29783 7 1PY 0.18847 -0.10377 0.03917 -0.33084 0.01681 8 1PZ 0.03523 0.02575 0.15468 -0.04163 0.04516 9 3 C 1S 0.03061 0.20397 -0.12599 0.02746 -0.06120 10 1PX -0.01831 0.12283 0.03423 0.40127 0.02327 11 1PY 0.34722 0.17818 -0.07047 0.04389 0.46611 12 1PZ 0.03091 0.10280 0.16518 -0.07986 0.03255 13 4 C 1S 0.03061 -0.20397 0.12599 0.02746 0.06120 14 1PX -0.01831 -0.12283 -0.03423 0.40127 -0.02327 15 1PY -0.34722 0.17818 -0.07047 -0.04389 0.46611 16 1PZ -0.03091 0.10279 0.16518 0.07986 0.03255 17 5 H 1S 0.26171 0.21547 -0.18708 0.03747 -0.18068 18 6 H 1S 0.26171 -0.21547 0.18708 0.03747 0.18068 19 7 H 1S 0.24143 0.23260 -0.10335 0.05359 0.31623 20 8 H 1S 0.24143 -0.23260 0.10335 0.05359 -0.31623 21 9 C 1S 0.01649 0.15889 -0.09258 -0.00264 0.04646 22 1PX 0.23736 0.13182 -0.17398 -0.28015 -0.16780 23 1PY -0.14470 0.01441 0.12994 -0.28183 -0.01802 24 1PZ 0.01266 0.31007 0.38955 0.05200 -0.11711 25 10 H 1S 0.06585 0.29261 0.17939 0.00790 -0.08669 26 11 H 1S 0.16302 0.02872 -0.31710 -0.07133 -0.01695 27 12 C 1S 0.01649 -0.15889 0.09258 -0.00264 -0.04646 28 1PX 0.23736 -0.13182 0.17398 -0.28015 0.16780 29 1PY 0.14470 0.01441 0.12994 0.28183 -0.01802 30 1PZ -0.01265 0.31007 0.38955 -0.05200 -0.11710 31 13 H 1S 0.06585 -0.29261 -0.17939 0.00790 0.08669 32 14 H 1S 0.16302 -0.02872 0.31710 -0.07133 0.01695 11 12 13 14 15 O O O O O Eigenvalues -- -0.48649 -0.46495 -0.42933 -0.41362 -0.41197 1 1 C 1S -0.06573 -0.00480 -0.03306 -0.01168 0.01104 2 1PX -0.23777 0.01031 0.29567 -0.02733 -0.07457 3 1PY -0.27296 -0.14386 -0.01441 -0.32689 -0.06639 4 1PZ -0.05049 0.08863 0.02134 -0.06138 0.54128 5 2 C 1S -0.06573 -0.00480 0.03306 -0.01168 -0.01104 6 1PX -0.23777 0.01031 -0.29567 -0.02734 0.07456 7 1PY 0.27296 0.14386 -0.01442 0.32690 -0.06636 8 1PZ 0.05049 -0.08863 0.02134 0.06132 0.54129 9 3 C 1S 0.01138 -0.02648 0.02610 0.00307 0.02370 10 1PX 0.09255 -0.09905 0.36445 0.05664 0.03234 11 1PY -0.03134 -0.03982 -0.08580 -0.30992 -0.05762 12 1PZ 0.00181 -0.22105 -0.07308 0.00279 0.37215 13 4 C 1S 0.01138 -0.02648 -0.02610 0.00307 -0.02370 14 1PX 0.09255 -0.09905 -0.36445 0.05664 -0.03234 15 1PY 0.03134 0.03982 -0.08580 0.30992 -0.05758 16 1PZ -0.00181 0.22105 -0.07308 -0.00283 0.37215 17 5 H 1S 0.22444 0.02982 -0.24251 0.14807 0.02739 18 6 H 1S 0.22444 0.02982 0.24251 0.14807 -0.02737 19 7 H 1S -0.01830 -0.07110 -0.05369 -0.27225 -0.00082 20 8 H 1S -0.01830 -0.07110 0.05369 -0.27225 0.00080 21 9 C 1S 0.08631 -0.00605 -0.01228 0.00235 -0.01456 22 1PX -0.30838 -0.02522 0.38979 -0.05540 0.04410 23 1PY 0.36753 -0.09180 0.02987 -0.38126 -0.04407 24 1PZ -0.04498 0.48279 0.01745 -0.11145 -0.15242 25 10 H 1S -0.07110 0.36244 0.07756 -0.06750 -0.11894 26 11 H 1S -0.23874 -0.17567 0.20885 0.16661 0.10621 27 12 C 1S 0.08631 -0.00605 0.01228 0.00235 0.01456 28 1PX -0.30838 -0.02522 -0.38979 -0.05540 -0.04411 29 1PY -0.36753 0.09180 0.02987 0.38126 -0.04403 30 1PZ 0.04498 -0.48279 0.01745 0.11146 -0.15241 31 13 H 1S -0.07110 0.36244 -0.07756 -0.06751 0.11894 32 14 H 1S -0.23874 -0.17567 -0.20885 0.16662 -0.10619 16 17 18 19 20 O V V V V Eigenvalues -- -0.32409 0.02134 0.07995 0.14675 0.15498 1 1 C 1S 0.00151 -0.00103 -0.00033 0.04294 -0.01229 2 1PX 0.03030 0.04206 -0.05686 -0.01189 0.11581 3 1PY 0.04736 0.04443 -0.05942 0.20444 -0.01873 4 1PZ -0.41936 -0.41481 0.54853 0.00403 0.02010 5 2 C 1S 0.00151 0.00103 -0.00033 -0.04294 -0.01229 6 1PX 0.03029 -0.04206 -0.05686 0.01189 0.11581 7 1PY -0.04736 0.04443 0.05942 0.20444 0.01873 8 1PZ 0.41936 -0.41481 -0.54853 0.00403 -0.02010 9 3 C 1S -0.01014 -0.00173 0.00827 -0.08859 0.18854 10 1PX 0.04694 0.06779 0.02722 -0.11919 0.39927 11 1PY -0.04313 -0.05687 -0.04893 0.16470 -0.15508 12 1PZ 0.50394 0.54967 0.42510 0.07050 -0.04843 13 4 C 1S -0.01014 0.00172 0.00827 0.08859 0.18854 14 1PX 0.04694 -0.06779 0.02722 0.11919 0.39927 15 1PY 0.04313 -0.05687 0.04893 0.16470 0.15508 16 1PZ -0.50394 0.54967 -0.42510 0.07050 0.04843 17 5 H 1S 0.01082 -0.01362 -0.01824 0.07491 0.16278 18 6 H 1S 0.01082 0.01362 -0.01824 -0.07491 0.16278 19 7 H 1S 0.00311 0.00765 -0.00703 -0.15720 -0.00694 20 8 H 1S 0.00311 -0.00765 -0.00703 0.15720 -0.00694 21 9 C 1S -0.01283 -0.02398 -0.00915 0.11226 -0.13870 22 1PX -0.01436 0.00085 -0.00351 0.12481 0.41386 23 1PY -0.04031 -0.04864 -0.01999 0.57434 0.12558 24 1PZ 0.16651 -0.01308 0.00300 -0.07695 0.07865 25 10 H 1S 0.15998 -0.08550 0.07691 0.01990 -0.06996 26 11 H 1S -0.08608 0.05958 -0.04040 0.08584 -0.14286 27 12 C 1S -0.01283 0.02398 -0.00915 -0.11226 -0.13870 28 1PX -0.01436 -0.00085 -0.00351 -0.12482 0.41386 29 1PY 0.04031 -0.04864 0.01999 0.57434 -0.12558 30 1PZ -0.16651 -0.01308 -0.00300 -0.07695 -0.07865 31 13 H 1S 0.15998 0.08550 0.07691 -0.01990 -0.06997 32 14 H 1S -0.08608 -0.05958 -0.04040 -0.08584 -0.14286 21 22 23 24 25 V V V V V Eigenvalues -- 0.17006 0.18074 0.20114 0.21097 0.21259 1 1 C 1S 0.18603 0.15571 -0.06290 0.16941 -0.04999 2 1PX 0.05149 -0.11382 -0.06036 0.32032 0.29387 3 1PY 0.35315 0.42388 -0.02576 -0.10209 0.00523 4 1PZ 0.05429 0.03669 0.01403 0.01535 0.05753 5 2 C 1S -0.18603 -0.15571 0.06290 0.16941 -0.04999 6 1PX -0.05149 0.11382 0.06036 0.32032 0.29387 7 1PY 0.35315 0.42388 -0.02576 0.10209 -0.00523 8 1PZ 0.05429 0.03669 0.01403 -0.01535 -0.05752 9 3 C 1S -0.10634 0.13954 0.01515 -0.23474 -0.28208 10 1PX -0.18782 0.33426 0.09120 0.13818 0.07007 11 1PY 0.14816 0.02682 0.02002 0.30078 -0.07583 12 1PZ 0.00221 -0.02524 -0.07177 -0.00351 0.01948 13 4 C 1S 0.10634 -0.13954 -0.01515 -0.23474 -0.28208 14 1PX 0.18782 -0.33426 -0.09120 0.13818 0.07007 15 1PY 0.14816 0.02682 0.02002 -0.30078 0.07583 16 1PZ 0.00221 -0.02524 -0.07177 0.00351 -0.01948 17 5 H 1S 0.08300 -0.04906 -0.01344 0.10636 0.29878 18 6 H 1S -0.08300 0.04906 0.01345 0.10636 0.29878 19 7 H 1S -0.06677 -0.17836 -0.02601 -0.10636 0.27641 20 8 H 1S 0.06677 0.17836 0.02601 -0.10636 0.27641 21 9 C 1S -0.25641 0.10125 0.04452 0.14656 -0.05433 22 1PX 0.26894 -0.26731 -0.21434 0.00366 -0.16333 23 1PY -0.24303 -0.10156 0.07826 -0.12490 0.05893 24 1PZ 0.20691 -0.11165 0.38269 -0.21960 0.18919 25 10 H 1S -0.12340 0.10255 -0.37300 0.10152 -0.10992 26 11 H 1S 0.00357 0.00056 0.37008 -0.27406 0.26560 27 12 C 1S 0.25641 -0.10125 -0.04452 0.14656 -0.05432 28 1PX -0.26894 0.26731 0.21434 0.00366 -0.16333 29 1PY -0.24303 -0.10156 0.07826 0.12490 -0.05893 30 1PZ 0.20691 -0.11166 0.38269 0.21960 -0.18919 31 13 H 1S 0.12340 -0.10255 0.37301 0.10152 -0.10992 32 14 H 1S -0.00357 -0.00056 -0.37008 -0.27406 0.26560 26 27 28 29 30 V V V V V Eigenvalues -- 0.22117 0.22420 0.22949 0.23262 0.23621 1 1 C 1S 0.37805 -0.15459 0.11170 0.27860 0.00596 2 1PX 0.07959 -0.01382 -0.09916 -0.12284 -0.15775 3 1PY -0.13403 0.08557 -0.10565 0.07857 0.15213 4 1PZ -0.01049 -0.01381 -0.01882 -0.00101 0.00744 5 2 C 1S -0.37805 -0.15459 0.11170 -0.27860 -0.00596 6 1PX -0.07959 -0.01382 -0.09916 0.12284 0.15775 7 1PY -0.13403 -0.08557 0.10565 0.07858 0.15213 8 1PZ -0.01049 0.01381 0.01882 -0.00101 0.00744 9 3 C 1S 0.30302 -0.04321 -0.20084 -0.14038 -0.21803 10 1PX -0.20346 -0.09252 -0.01880 -0.11680 0.13150 11 1PY -0.04723 -0.24752 -0.23542 -0.25026 -0.15946 12 1PZ 0.01213 -0.06660 -0.01311 -0.01617 -0.02865 13 4 C 1S -0.30302 -0.04321 -0.20084 0.14038 0.21803 14 1PX 0.20346 -0.09252 -0.01881 0.11680 -0.13150 15 1PY -0.04723 0.24752 0.23542 -0.25026 -0.15946 16 1PZ 0.01213 0.06660 0.01311 -0.01617 -0.02865 17 5 H 1S -0.28641 0.13070 -0.20151 -0.26093 -0.06278 18 6 H 1S 0.28641 0.13070 -0.20151 0.26093 0.06278 19 7 H 1S -0.18386 0.25443 0.34829 0.30942 0.26584 20 8 H 1S 0.18386 0.25444 0.34829 -0.30941 -0.26584 21 9 C 1S 0.18550 -0.14413 0.23998 -0.19608 0.32649 22 1PX 0.03059 0.02005 0.12252 -0.10581 0.17970 23 1PY 0.01202 -0.02690 -0.14511 0.11479 0.01878 24 1PZ 0.03907 -0.35387 0.05643 -0.02112 0.04369 25 10 H 1S -0.16681 0.38895 -0.22181 0.16993 -0.26685 26 11 H 1S -0.12806 -0.10974 -0.24886 0.22116 -0.27173 27 12 C 1S -0.18550 -0.14413 0.23998 0.19608 -0.32649 28 1PX -0.03059 0.02005 0.12252 0.10581 -0.17970 29 1PY 0.01202 0.02690 0.14510 0.11479 0.01878 30 1PZ 0.03907 0.35387 -0.05643 -0.02112 0.04369 31 13 H 1S 0.16681 0.38895 -0.22181 -0.16993 0.26685 32 14 H 1S 0.12806 -0.10973 -0.24886 -0.22117 0.27173 31 32 V V Eigenvalues -- 0.24156 0.24175 1 1 C 1S 0.06494 -0.30158 2 1PX 0.43914 0.05442 3 1PY 0.15054 0.22855 4 1PZ 0.04788 0.03589 5 2 C 1S -0.06494 -0.30158 6 1PX -0.43914 0.05442 7 1PY 0.15054 -0.22855 8 1PZ 0.04788 -0.03589 9 3 C 1S 0.13329 0.12263 10 1PX -0.07124 -0.26154 11 1PY -0.30244 0.01044 12 1PZ -0.02411 0.03576 13 4 C 1S -0.13329 0.12263 14 1PX 0.07124 -0.26154 15 1PY -0.30244 -0.01044 16 1PZ -0.02411 -0.03576 17 5 H 1S 0.33669 0.32082 18 6 H 1S -0.33669 0.32083 19 7 H 1S 0.15628 -0.08224 20 8 H 1S -0.15628 -0.08224 21 9 C 1S 0.09446 0.23909 22 1PX -0.11212 0.07295 23 1PY 0.04851 -0.13444 24 1PZ -0.00107 0.04946 25 10 H 1S -0.03245 -0.19149 26 11 H 1S 0.02017 -0.19587 27 12 C 1S -0.09446 0.23909 28 1PX 0.11212 0.07295 29 1PY 0.04851 0.13444 30 1PZ -0.00107 -0.04946 31 13 H 1S 0.03245 -0.19149 32 14 H 1S -0.02017 -0.19587 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10377 2 1PX -0.06271 1.04218 3 1PY -0.02539 0.03100 0.99237 4 1PZ -0.00589 0.00722 -0.00239 1.02860 5 2 C 1S 0.26154 0.01145 0.47044 0.05186 1.10377 6 1PX 0.01145 0.08344 0.00188 0.00489 -0.06271 7 1PY -0.47044 -0.00188 -0.66743 -0.10330 0.02539 8 1PZ -0.05186 -0.00489 -0.10330 0.25527 0.00589 9 3 C 1S 0.00145 -0.00692 -0.00457 0.00218 0.32143 10 1PX 0.00210 0.00875 0.01903 0.00816 -0.42637 11 1PY 0.01014 -0.00912 0.01603 0.00568 -0.27210 12 1PZ 0.00253 -0.01094 0.00030 -0.00942 0.00973 13 4 C 1S 0.32143 0.44508 -0.25149 0.00874 0.00145 14 1PX -0.42637 -0.40256 0.33513 -0.09358 0.00210 15 1PY 0.27209 0.33575 -0.06082 -0.08024 -0.01014 16 1PZ -0.00973 -0.09499 -0.07983 0.93348 -0.00253 17 5 H 1S 0.57197 -0.70724 -0.35426 -0.10596 -0.01845 18 6 H 1S -0.01845 -0.00236 -0.02390 0.00361 0.57197 19 7 H 1S 0.04852 0.00219 0.07672 0.01202 -0.01902 20 8 H 1S -0.01902 -0.01910 0.00717 -0.00104 0.04852 21 9 C 1S 0.00014 -0.01143 -0.00315 -0.00679 -0.02508 22 1PX 0.00919 0.02709 -0.01492 0.01044 0.02167 23 1PY -0.00282 0.01784 0.00774 -0.00040 -0.00860 24 1PZ -0.00258 0.00970 0.00803 -0.06769 0.00872 25 10 H 1S 0.01126 0.02342 0.00250 -0.10673 0.00326 26 11 H 1S 0.03141 0.02963 -0.02996 0.06739 0.00739 27 12 C 1S -0.02508 -0.01515 -0.01626 0.01730 0.00014 28 1PX 0.02167 0.00153 0.02823 0.00120 0.00919 29 1PY 0.00860 0.01958 -0.01548 -0.03516 0.00282 30 1PZ -0.00872 -0.00559 -0.00469 -0.00232 0.00258 31 13 H 1S 0.00326 0.00082 0.00249 -0.00505 0.01126 32 14 H 1S 0.00739 0.00416 0.00364 -0.00821 0.03141 6 7 8 9 10 6 1PX 1.04218 7 1PY -0.03100 0.99237 8 1PZ -0.00722 -0.00239 1.02860 9 3 C 1S 0.44508 0.25150 -0.00874 1.11355 10 1PX -0.40256 -0.33513 0.09358 0.01197 0.97399 11 1PY -0.33575 -0.06082 -0.08025 0.06106 0.00703 12 1PZ 0.09499 -0.07983 0.93348 0.00690 -0.00201 13 4 C 1S -0.00692 0.00457 -0.00218 -0.02368 -0.00798 14 1PX 0.00875 -0.01903 -0.00816 -0.00798 -0.01990 15 1PY 0.00912 0.01603 0.00568 -0.01734 -0.00260 16 1PZ 0.01094 0.00030 -0.00942 0.00534 -0.04133 17 5 H 1S -0.00236 0.02390 -0.00361 0.03725 -0.04272 18 6 H 1S -0.70724 0.35425 0.10596 -0.01907 0.01105 19 7 H 1S -0.01910 -0.00717 0.00104 0.57189 0.02394 20 8 H 1S 0.00219 -0.07672 -0.01202 0.00971 0.00354 21 9 C 1S -0.01515 0.01626 -0.01730 0.00131 0.00096 22 1PX 0.00153 -0.02823 -0.00120 0.00704 0.01102 23 1PY -0.01958 -0.01548 -0.03516 -0.00398 -0.01419 24 1PZ 0.00559 -0.00469 -0.00232 -0.00649 -0.00096 25 10 H 1S 0.00082 -0.00249 0.00505 0.00299 0.00933 26 11 H 1S 0.00416 -0.00364 0.00821 0.03494 0.04241 27 12 C 1S -0.01143 0.00315 0.00679 0.23053 0.37063 28 1PX 0.02709 0.01492 -0.01044 -0.43379 -0.53489 29 1PY -0.01784 0.00774 -0.00040 0.19613 0.29320 30 1PZ -0.00970 0.00803 -0.06769 0.08573 0.13160 31 13 H 1S 0.02342 -0.00250 0.10673 0.00148 -0.00434 32 14 H 1S 0.02963 0.02996 -0.06739 -0.00634 0.00294 11 12 13 14 15 11 1PY 1.05070 12 1PZ 0.00396 0.99191 13 4 C 1S 0.01734 -0.00534 1.11355 14 1PX 0.00260 0.04133 0.01197 0.97399 15 1PY 0.00854 0.02044 -0.06106 -0.00703 1.05070 16 1PZ 0.02044 -0.25075 -0.00690 0.00201 0.00396 17 5 H 1S -0.02851 0.02035 -0.01907 0.01105 -0.01484 18 6 H 1S 0.01484 -0.00122 0.03725 -0.04272 0.02851 19 7 H 1S 0.79458 0.08123 0.00971 0.00354 0.00513 20 8 H 1S -0.00513 0.00415 0.57189 0.02394 -0.79458 21 9 C 1S 0.00604 0.00307 0.23053 0.37063 0.21338 22 1PX 0.00877 -0.01313 -0.43379 -0.53489 -0.32551 23 1PY 0.01577 0.01472 -0.19613 -0.29320 -0.06870 24 1PZ -0.00453 0.02139 -0.08573 -0.13160 -0.07622 25 10 H 1S -0.00552 0.02858 0.00148 -0.00434 -0.00591 26 11 H 1S -0.02379 -0.02770 -0.00634 0.00294 -0.00274 27 12 C 1S -0.21337 -0.06810 0.00131 0.00096 -0.00604 28 1PX 0.32551 0.11338 0.00704 0.01102 -0.00877 29 1PY -0.06870 -0.04171 0.00398 0.01419 0.01577 30 1PZ -0.07622 0.12747 0.00649 0.00096 -0.00453 31 13 H 1S 0.00591 -0.04355 0.00299 0.00933 0.00552 32 14 H 1S 0.00274 0.02992 0.03494 0.04241 0.02379 16 17 18 19 20 16 1PZ 0.99191 17 5 H 1S 0.00122 0.85856 18 6 H 1S -0.02035 -0.01068 0.85856 19 7 H 1S -0.00415 -0.01297 -0.01486 0.86605 20 8 H 1S -0.08123 -0.01486 -0.01297 0.01146 0.86605 21 9 C 1S 0.06810 0.04464 0.00954 0.03095 -0.02163 22 1PX -0.11338 -0.07567 -0.00576 -0.00192 0.02835 23 1PY -0.04171 -0.03385 0.00296 0.05991 0.01003 24 1PZ 0.12747 -0.01460 -0.00205 -0.01301 0.01048 25 10 H 1S 0.04355 -0.00185 0.00480 0.00134 0.01377 26 11 H 1S -0.02993 -0.00877 0.00615 -0.01048 -0.01092 27 12 C 1S -0.00307 0.00954 0.04464 -0.02163 0.03095 28 1PX 0.01313 -0.00576 -0.07567 0.02835 -0.00192 29 1PY 0.01472 -0.00296 0.03385 -0.01003 -0.05991 30 1PZ 0.02139 0.00205 0.01460 -0.01048 0.01301 31 13 H 1S -0.02858 0.00480 -0.00185 0.01377 0.00134 32 14 H 1S 0.02770 0.00615 -0.00877 -0.01092 -0.01048 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.04217 1.03797 23 1PY -0.01952 -0.03330 1.00229 24 1PZ 0.01424 -0.01903 0.02134 1.13445 25 10 H 1S 0.49995 0.17977 -0.06976 0.81972 0.85621 26 11 H 1S 0.51051 0.59300 -0.38461 -0.45505 0.02223 27 12 C 1S 0.20049 -0.02613 0.42685 -0.10614 0.00096 28 1PX -0.02613 0.08716 -0.02204 0.00199 -0.00278 29 1PY -0.42685 0.02204 -0.69732 0.19364 0.00220 30 1PZ 0.10614 -0.00199 0.19364 0.01873 -0.01223 31 13 H 1S 0.00096 -0.00278 -0.00220 0.01223 0.06239 32 14 H 1S -0.00992 0.00837 -0.00797 -0.00166 -0.02182 26 27 28 29 30 26 11 H 1S 0.86505 27 12 C 1S -0.00992 1.08237 28 1PX 0.00837 0.04217 1.03797 29 1PY 0.00797 0.01952 0.03330 1.00229 30 1PZ 0.00166 -0.01424 0.01903 0.02134 1.13445 31 13 H 1S -0.02182 0.49995 0.17976 0.06976 -0.81972 32 14 H 1S 0.01482 0.51051 0.59300 0.38462 0.45505 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.02223 0.86505 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10377 2 1PX 0.00000 1.04218 3 1PY 0.00000 0.00000 0.99237 4 1PZ 0.00000 0.00000 0.00000 1.02860 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10377 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.04218 7 1PY 0.00000 0.99237 8 1PZ 0.00000 0.00000 1.02860 9 3 C 1S 0.00000 0.00000 0.00000 1.11355 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97399 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05070 12 1PZ 0.00000 0.99191 13 4 C 1S 0.00000 0.00000 1.11355 14 1PX 0.00000 0.00000 0.00000 0.97399 15 1PY 0.00000 0.00000 0.00000 0.00000 1.05070 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99191 17 5 H 1S 0.00000 0.85856 18 6 H 1S 0.00000 0.00000 0.85856 19 7 H 1S 0.00000 0.00000 0.00000 0.86605 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86605 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.08237 22 1PX 0.00000 1.03797 23 1PY 0.00000 0.00000 1.00229 24 1PZ 0.00000 0.00000 0.00000 1.13445 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.85621 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86505 27 12 C 1S 0.00000 1.08237 28 1PX 0.00000 0.00000 1.03797 29 1PY 0.00000 0.00000 0.00000 1.00229 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.13445 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.85621 32 14 H 1S 0.00000 0.86505 Gross orbital populations: 1 1 1 C 1S 1.10377 2 1PX 1.04218 3 1PY 0.99237 4 1PZ 1.02860 5 2 C 1S 1.10377 6 1PX 1.04218 7 1PY 0.99237 8 1PZ 1.02860 9 3 C 1S 1.11355 10 1PX 0.97399 11 1PY 1.05070 12 1PZ 0.99191 13 4 C 1S 1.11355 14 1PX 0.97399 15 1PY 1.05070 16 1PZ 0.99191 17 5 H 1S 0.85856 18 6 H 1S 0.85856 19 7 H 1S 0.86605 20 8 H 1S 0.86605 21 9 C 1S 1.08237 22 1PX 1.03797 23 1PY 1.00229 24 1PZ 1.13445 25 10 H 1S 0.85621 26 11 H 1S 0.86505 27 12 C 1S 1.08237 28 1PX 1.03797 29 1PY 1.00229 30 1PZ 1.13445 31 13 H 1S 0.85621 32 14 H 1S 0.86505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166911 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166911 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130143 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130143 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858557 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858557 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866054 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866054 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.257078 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856205 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865051 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257078 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.856205 0.000000 14 H 0.000000 0.865052 Mulliken charges: 1 1 C -0.166911 2 C -0.166911 3 C -0.130143 4 C -0.130143 5 H 0.141443 6 H 0.141443 7 H 0.133946 8 H 0.133946 9 C -0.257078 10 H 0.143795 11 H 0.134949 12 C -0.257078 13 H 0.143795 14 H 0.134948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025468 2 C -0.025468 3 C 0.003803 4 C 0.003803 9 C 0.021665 12 C 0.021665 APT charges: 1 1 C -0.193162 2 C -0.193162 3 C -0.114420 4 C -0.114420 5 H 0.161458 6 H 0.161458 7 H 0.156624 8 H 0.156624 9 C -0.292187 10 H 0.141409 11 H 0.140280 12 C -0.292187 13 H 0.141409 14 H 0.140280 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031704 2 C -0.031704 3 C 0.042204 4 C 0.042204 9 C -0.010499 12 C -0.010499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7502 Y= 0.0000 Z= 0.0000 Tot= 0.7502 N-N= 1.329114768623D+02 E-N=-2.262875211023D+02 KE=-1.967726512297D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075159 -1.083071 2 O -0.950910 -0.960650 3 O -0.947153 -0.948088 4 O -0.796327 -0.790568 5 O -0.758343 -0.750704 6 O -0.632446 -0.618350 7 O -0.606669 -0.625519 8 O -0.556738 -0.567564 9 O -0.531729 -0.461636 10 O -0.512112 -0.499112 11 O -0.486493 -0.475854 12 O -0.464952 -0.475959 13 O -0.429328 -0.414626 14 O -0.413619 -0.410155 15 O -0.411970 -0.412561 16 O -0.324090 -0.344215 17 V 0.021337 -0.265264 18 V 0.079948 -0.225131 19 V 0.146749 -0.177311 20 V 0.154985 -0.185508 21 V 0.170057 -0.184997 22 V 0.180741 -0.164201 23 V 0.201138 -0.229356 24 V 0.210970 -0.180626 25 V 0.212589 -0.223011 26 V 0.221169 -0.228062 27 V 0.224202 -0.209813 28 V 0.229494 -0.228355 29 V 0.232620 -0.218982 30 V 0.236214 -0.211576 31 V 0.241561 -0.159633 32 V 0.241751 -0.195343 Total kinetic energy from orbitals=-1.967726512297D+01 Exact polarizability: 58.331 0.000 57.147 0.000 0.105 20.319 Approx polarizability: 45.759 0.000 38.550 0.000 0.676 13.668 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7386 -0.2711 -0.0488 0.0096 2.6884 2.7969 Low frequencies --- 120.5582 268.2847 437.7882 Diagonal vibrational polarizability: 2.9360341 1.9998737 7.3821461 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 -- 120.5581 268.2847 437.7882 Red. masses -- 1.7162 2.1103 1.9535 Frc consts -- 0.0147 0.0895 0.2206 IR Inten -- 0.4869 0.3579 0.1418 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 -0.01 -0.01 0.12 -0.01 -0.02 0.17 2 6 0.02 -0.01 0.08 0.01 -0.01 0.12 -0.01 0.02 -0.17 3 6 0.02 0.00 0.06 -0.01 0.00 -0.18 0.02 -0.01 0.12 4 6 0.02 0.00 -0.06 0.01 0.00 -0.18 0.02 0.01 -0.12 5 1 0.03 0.03 -0.23 -0.03 0.00 0.18 -0.04 -0.08 0.55 6 1 0.03 -0.03 0.23 0.03 0.00 0.18 -0.04 0.08 -0.55 7 1 0.05 -0.02 0.17 -0.04 0.04 -0.49 0.03 -0.02 0.21 8 1 0.05 0.02 -0.17 0.04 0.04 -0.49 0.03 0.02 -0.21 9 6 -0.03 0.04 0.14 -0.03 0.00 0.05 0.00 0.01 0.00 10 1 -0.28 0.25 0.22 -0.29 0.03 0.12 -0.21 0.04 0.07 11 1 0.12 -0.04 0.42 0.10 0.00 0.26 0.12 0.01 0.18 12 6 -0.03 -0.04 -0.14 0.03 0.00 0.05 0.00 -0.01 0.00 13 1 -0.28 -0.25 -0.22 0.29 0.03 0.12 -0.21 -0.04 -0.07 14 1 0.12 0.04 -0.42 -0.10 0.00 0.26 0.12 -0.01 -0.18 4 5 6 A A A Frequencies -- 493.9234 550.5269 711.6345 Red. masses -- 3.7280 5.9365 1.3250 Frc consts -- 0.5358 1.0601 0.3954 IR Inten -- 7.3175 0.5004 88.5366 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.02 0.22 -0.03 0.01 0.07 0.05 -0.02 2 6 -0.15 0.14 0.02 0.22 0.03 -0.01 -0.07 0.05 -0.02 3 6 -0.11 0.05 -0.03 0.00 0.37 0.01 -0.03 -0.03 -0.01 4 6 0.11 0.05 -0.03 0.00 -0.37 -0.01 0.03 -0.03 -0.01 5 1 0.20 0.06 -0.10 0.09 0.19 0.07 0.06 -0.01 0.26 6 1 -0.20 0.06 -0.10 0.09 -0.19 -0.07 -0.06 -0.01 0.26 7 1 0.05 0.06 -0.26 -0.06 0.36 -0.12 0.08 -0.07 0.36 8 1 -0.05 0.06 -0.26 -0.06 -0.36 0.12 -0.08 -0.07 0.36 9 6 0.17 -0.17 0.06 -0.19 -0.05 -0.04 0.01 -0.03 -0.06 10 1 0.34 -0.31 -0.02 -0.23 -0.01 -0.02 -0.30 0.19 0.07 11 1 0.13 -0.05 -0.12 -0.05 0.15 -0.02 0.19 -0.10 0.30 12 6 -0.17 -0.17 0.06 -0.19 0.05 0.04 -0.01 -0.03 -0.06 13 1 -0.34 -0.31 -0.02 -0.23 0.01 0.02 0.30 0.19 0.07 14 1 -0.13 -0.05 -0.12 -0.05 -0.15 0.02 -0.19 -0.10 0.30 7 8 9 A A A Frequencies -- 794.9289 824.6501 897.5339 Red. masses -- 1.4097 1.2475 3.1158 Frc consts -- 0.5248 0.4998 1.4788 IR Inten -- 37.9066 1.2159 2.3325 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.05 0.01 -0.01 0.06 -0.15 -0.09 0.00 2 6 -0.05 0.03 0.05 0.01 0.01 -0.06 0.15 -0.09 0.00 3 6 0.00 -0.06 0.06 0.00 0.02 -0.05 -0.01 0.18 0.05 4 6 0.00 -0.06 0.06 0.00 -0.02 0.05 0.01 0.18 0.05 5 1 0.10 0.10 -0.54 0.02 0.02 -0.16 -0.11 -0.09 -0.19 6 1 -0.10 0.10 -0.54 0.02 -0.02 0.16 0.11 -0.09 -0.19 7 1 0.01 -0.02 -0.27 0.07 -0.05 0.60 -0.04 0.17 -0.05 8 1 -0.01 -0.02 -0.27 0.07 0.05 -0.60 0.04 0.17 -0.05 9 6 -0.03 0.01 -0.06 -0.02 0.00 0.06 0.13 -0.09 -0.06 10 1 -0.11 0.26 0.01 0.22 -0.01 -0.02 -0.09 0.23 0.06 11 1 0.02 -0.09 0.11 -0.14 0.01 -0.14 0.26 -0.27 0.34 12 6 0.03 0.01 -0.06 -0.02 0.00 -0.06 -0.13 -0.09 -0.06 13 1 0.11 0.26 0.01 0.22 0.01 0.02 0.09 0.23 0.06 14 1 -0.02 -0.09 0.11 -0.14 -0.01 0.14 -0.26 -0.27 0.34 10 11 12 A A A Frequencies -- 949.3536 952.7388 977.6405 Red. masses -- 1.3630 1.6762 2.3257 Frc consts -- 0.7238 0.8964 1.3097 IR Inten -- 0.9275 1.0244 6.0526 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 0.03 0.02 -0.12 0.03 -0.01 0.10 2 6 -0.02 0.01 -0.08 0.03 -0.02 0.12 0.03 0.01 -0.10 3 6 0.01 -0.02 0.09 0.03 -0.03 0.00 0.07 -0.08 0.06 4 6 -0.01 -0.02 0.09 0.03 0.03 0.00 0.07 0.08 -0.06 5 1 -0.03 -0.06 0.43 -0.02 -0.07 0.57 0.13 -0.05 -0.39 6 1 0.03 -0.06 0.43 -0.02 0.07 -0.57 0.13 0.05 0.39 7 1 -0.03 0.04 -0.50 0.12 -0.04 0.03 0.26 -0.05 -0.29 8 1 0.03 0.04 -0.50 0.12 0.04 -0.03 0.26 0.05 0.29 9 6 0.00 0.00 -0.01 -0.07 0.06 0.06 -0.13 0.13 -0.01 10 1 0.04 0.17 0.00 0.21 0.00 -0.03 0.00 0.00 -0.04 11 1 -0.03 -0.09 0.04 -0.19 0.09 -0.19 -0.12 0.24 -0.17 12 6 0.00 0.00 -0.01 -0.07 -0.06 -0.06 -0.13 -0.13 0.01 13 1 -0.04 0.17 0.00 0.21 0.00 0.03 0.00 0.00 0.04 14 1 0.03 -0.09 0.04 -0.19 -0.09 0.19 -0.12 -0.24 0.17 13 14 15 A A A Frequencies -- 1034.1055 1045.0604 1076.1248 Red. masses -- 2.1963 1.7766 2.4791 Frc consts -- 1.3838 1.1432 1.6915 IR Inten -- 1.4567 13.8445 1.8380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 -0.05 0.02 -0.01 0.12 0.18 0.04 2 6 -0.01 0.00 -0.05 0.05 0.02 -0.01 0.12 -0.18 -0.04 3 6 -0.02 0.03 0.13 0.06 -0.11 -0.01 0.00 -0.11 -0.02 4 6 -0.02 -0.03 -0.13 -0.06 -0.11 -0.01 0.00 0.11 0.02 5 1 -0.05 0.11 -0.08 -0.22 0.35 0.02 0.08 0.23 0.01 6 1 -0.05 -0.11 0.08 0.22 0.35 0.02 0.08 -0.23 -0.01 7 1 -0.21 0.08 -0.34 0.10 -0.08 -0.03 -0.56 -0.10 0.08 8 1 -0.21 -0.08 0.34 -0.10 -0.08 -0.03 -0.56 0.10 -0.08 9 6 0.04 -0.06 0.16 0.13 0.03 0.01 -0.06 -0.04 -0.01 10 1 0.40 -0.09 0.01 0.10 0.08 0.01 -0.15 -0.05 0.02 11 1 -0.22 -0.14 -0.16 0.34 0.37 0.05 -0.09 -0.08 -0.01 12 6 0.04 0.06 -0.16 -0.13 0.03 0.01 -0.06 0.04 0.01 13 1 0.40 0.09 -0.01 -0.10 0.08 0.01 -0.15 0.05 -0.02 14 1 -0.22 0.14 0.16 -0.34 0.37 0.05 -0.09 0.08 0.01 16 17 18 A A A Frequencies -- 1132.1942 1146.9822 1174.0533 Red. masses -- 1.1553 1.1384 1.2088 Frc consts -- 0.8725 0.8824 0.9817 IR Inten -- 5.2816 2.0265 0.1154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.03 0.01 2 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.01 3 6 0.00 -0.02 -0.06 0.01 0.00 -0.02 -0.04 0.01 0.00 4 6 0.00 -0.02 -0.06 0.01 0.00 0.02 -0.04 -0.01 0.00 5 1 -0.05 0.08 0.02 0.05 -0.13 -0.01 -0.28 0.57 0.03 6 1 0.05 0.08 0.02 0.05 0.13 0.01 -0.28 -0.57 -0.03 7 1 0.04 -0.03 0.11 -0.09 0.00 0.01 0.09 -0.01 0.00 8 1 -0.04 -0.03 0.11 -0.09 0.00 -0.01 0.09 0.01 0.00 9 6 0.02 0.00 0.05 0.00 -0.04 0.06 0.04 0.07 0.00 10 1 0.34 0.48 0.01 -0.11 -0.45 0.03 0.05 -0.03 -0.01 11 1 -0.21 -0.29 -0.02 0.24 0.44 -0.04 0.14 0.22 0.01 12 6 -0.02 0.00 0.05 0.00 0.04 -0.06 0.04 -0.07 0.00 13 1 -0.34 0.48 0.01 -0.11 0.45 -0.03 0.05 0.03 0.01 14 1 0.21 -0.29 -0.02 0.24 -0.44 0.04 0.14 -0.22 -0.01 19 20 21 A A A Frequencies -- 1202.5769 1210.6622 1262.4531 Red. masses -- 1.0215 1.0492 1.1154 Frc consts -- 0.8704 0.9060 1.0474 IR Inten -- 1.1080 3.3986 16.8659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 4 6 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 5 1 -0.16 0.33 0.03 0.06 -0.14 -0.01 0.01 -0.02 0.00 6 1 0.16 0.33 0.03 0.06 0.14 0.01 -0.01 -0.02 0.00 7 1 -0.57 0.01 0.05 -0.32 0.02 0.02 0.04 -0.01 0.00 8 1 0.57 0.01 0.05 -0.32 -0.02 -0.02 -0.04 -0.01 0.00 9 6 0.00 -0.01 -0.01 0.00 0.03 -0.02 -0.06 0.03 -0.02 10 1 -0.03 -0.10 -0.01 0.28 0.39 -0.05 0.43 -0.21 -0.16 11 1 -0.05 -0.14 0.04 0.21 0.30 0.02 0.20 -0.10 0.43 12 6 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.06 0.03 -0.02 13 1 0.03 -0.10 -0.01 0.28 -0.39 0.05 -0.43 -0.21 -0.16 14 1 0.05 -0.14 0.04 0.21 -0.30 -0.02 -0.20 -0.10 0.43 22 23 24 A A A Frequencies -- 1266.3129 1301.6228 1311.5491 Red. masses -- 1.1002 2.5153 1.2958 Frc consts -- 1.0395 2.5108 1.3133 IR Inten -- 35.8679 11.1611 0.8673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 -0.06 -0.01 2 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.06 -0.01 3 6 0.00 0.00 0.00 -0.04 0.07 0.00 -0.08 0.02 0.01 4 6 0.00 0.00 0.00 -0.04 -0.07 0.00 0.08 0.02 0.01 5 1 -0.02 0.03 0.00 0.12 -0.24 -0.03 -0.20 0.41 0.03 6 1 -0.02 -0.03 0.00 0.12 0.24 0.03 0.20 0.41 0.03 7 1 0.00 0.00 0.00 -0.41 0.06 0.06 0.40 0.00 -0.05 8 1 0.00 0.00 0.00 -0.41 -0.06 -0.06 -0.40 0.00 -0.05 9 6 0.05 -0.03 0.02 0.10 0.23 0.00 0.01 0.04 -0.01 10 1 -0.36 0.30 0.14 -0.21 -0.27 0.03 -0.11 -0.18 0.01 11 1 -0.16 0.19 -0.44 -0.19 -0.17 -0.08 -0.14 -0.21 0.01 12 6 0.05 0.03 -0.02 0.10 -0.23 0.00 -0.01 0.04 -0.01 13 1 -0.36 -0.30 -0.14 -0.21 0.27 -0.03 0.11 -0.18 0.01 14 1 -0.16 -0.19 0.44 -0.19 0.17 0.08 0.14 -0.21 0.01 25 26 27 A A A Frequencies -- 1353.4284 1376.4110 1755.2997 Red. masses -- 1.9349 2.4292 9.2186 Frc consts -- 2.0882 2.7115 16.7346 IR Inten -- 16.8098 1.5703 4.8036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.20 0.02 -0.31 0.30 0.00 2 6 0.02 0.04 0.00 0.02 -0.20 -0.02 -0.31 -0.30 0.00 3 6 0.08 -0.06 -0.01 -0.14 0.04 0.02 0.39 0.18 -0.02 4 6 -0.08 -0.06 -0.01 -0.14 -0.04 -0.02 0.39 -0.18 0.02 5 1 0.13 -0.26 -0.02 0.23 -0.29 -0.02 -0.22 0.04 -0.02 6 1 -0.13 -0.26 -0.02 0.23 0.29 0.02 -0.22 -0.04 0.02 7 1 -0.04 -0.03 -0.01 0.52 -0.01 -0.06 0.00 0.18 0.03 8 1 0.04 -0.03 -0.01 0.52 0.01 0.06 0.00 -0.18 -0.03 9 6 0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 10 1 -0.14 -0.31 0.01 0.06 0.07 -0.01 -0.06 -0.05 0.04 11 1 -0.20 -0.45 0.09 0.08 0.10 0.00 -0.10 -0.14 -0.06 12 6 -0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 13 1 0.14 -0.31 0.01 0.06 -0.07 0.01 -0.06 0.05 -0.04 14 1 0.20 -0.45 0.09 0.08 -0.10 0.00 -0.10 0.14 0.06 28 29 30 A A A Frequencies -- 1776.7937 2657.3046 2675.8005 Red. masses -- 9.0378 1.0775 1.0881 Frc consts -- 16.8107 4.4829 4.5901 IR Inten -- 3.3382 1.7294 79.0195 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.39 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.06 -0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.19 -0.04 0.00 0.02 0.00 0.00 0.03 0.00 8 1 -0.05 -0.19 -0.04 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 -0.05 0.00 0.00 0.02 -0.01 -0.05 -0.02 0.01 0.06 10 1 -0.05 -0.05 0.03 0.16 -0.07 0.53 -0.15 0.07 -0.50 11 1 -0.08 -0.09 -0.07 -0.32 0.21 0.20 0.35 -0.23 -0.22 12 6 0.05 0.00 0.00 0.02 0.01 0.05 0.02 0.01 0.06 13 1 0.05 -0.05 0.03 0.16 0.07 -0.53 0.15 0.07 -0.50 14 1 0.08 -0.09 -0.07 -0.32 -0.21 -0.20 -0.35 -0.23 -0.22 31 32 33 A A A Frequencies -- 2737.0149 2738.0516 2748.4317 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6435 4.6195 4.7586 IR Inten -- 16.4449 55.0877 79.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 3 6 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 4 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 1 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.37 -0.18 -0.06 6 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.37 -0.18 -0.06 7 1 0.00 0.06 0.01 0.00 0.08 0.01 0.02 0.56 0.06 8 1 0.00 0.06 0.01 0.00 -0.08 -0.01 -0.02 0.56 0.06 9 6 -0.03 0.03 -0.01 0.04 -0.02 0.01 0.00 0.00 0.00 10 1 0.11 -0.04 0.46 -0.10 0.04 -0.42 0.00 0.00 -0.02 11 1 0.37 -0.24 -0.27 -0.39 0.26 0.29 -0.04 0.02 0.03 12 6 0.03 0.03 -0.01 0.04 0.02 -0.01 0.00 0.00 0.00 13 1 -0.11 -0.04 0.46 -0.10 -0.04 0.42 0.00 0.00 -0.02 14 1 -0.37 -0.24 -0.27 -0.39 -0.26 -0.29 0.04 0.02 0.03 34 35 36 A A A Frequencies -- 2752.0005 2759.9975 2769.2008 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8857 IR Inten -- 70.1132 93.2955 68.0319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.04 -0.02 -0.01 -0.05 -0.02 -0.01 2 6 -0.03 0.00 0.00 0.04 -0.02 -0.01 -0.05 0.02 0.01 3 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 5 1 0.31 0.15 0.05 0.51 0.25 0.08 0.54 0.27 0.08 6 1 0.31 -0.15 -0.05 -0.51 0.25 0.08 0.54 -0.27 -0.08 7 1 0.02 0.60 0.06 0.02 0.41 0.04 -0.01 -0.34 -0.04 8 1 0.02 -0.60 -0.06 -0.02 0.41 0.04 -0.01 0.34 0.04 9 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.03 11 1 0.04 -0.02 -0.03 -0.03 0.02 0.02 -0.04 0.03 0.03 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.03 14 1 0.04 0.02 0.03 0.03 0.02 0.02 -0.04 -0.03 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03169 360.31400 681.97975 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00136 Z 0.00000 -0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08332 5.00880 2.64633 Zero-point vibrational energy 300519.8 (Joules/Mol) 71.82597 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 173.46 386.00 629.88 710.64 792.08 (Kelvin) 1023.88 1143.72 1186.49 1291.35 1365.91 1370.78 1406.60 1487.85 1503.61 1548.30 1628.97 1650.25 1689.20 1730.24 1741.87 1816.39 1821.94 1872.74 1887.02 1947.28 1980.35 2525.48 2556.41 3823.26 3849.88 3937.95 3939.44 3954.38 3959.51 3971.02 3984.26 Zero-point correction= 0.114462 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085831 Sum of electronic and zero-point Energies= 0.145508 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116878 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.282 73.564 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.320 8.539 Vibration 1 0.609 1.932 3.091 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.264 0.673 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.331417D-39 -39.479625 -90.905197 Total V=0 0.147608D+14 13.169110 30.322997 Vib (Bot) 0.111319D-51 -51.953431 -119.627196 Vib (Bot) 1 0.169488D+01 0.229138 0.527610 Vib (Bot) 2 0.720988D+00 -0.142072 -0.327133 Vib (Bot) 3 0.395568D+00 -0.402779 -0.927432 Vib (Bot) 4 0.334541D+00 -0.475551 -1.094997 Vib (Bot) 5 0.284915D+00 -0.545285 -1.255566 Vib (V=0) 0.495797D+01 0.695304 1.600997 Vib (V=0) 1 0.226709D+01 0.355469 0.818497 Vib (V=0) 2 0.137740D+01 0.139059 0.320195 Vib (V=0) 3 0.113755D+01 0.055972 0.128880 Vib (V=0) 4 0.110160D+01 0.042022 0.096760 Vib (V=0) 5 0.107548D+01 0.031602 0.072766 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105732D+06 5.024206 11.568662 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015003 0.000028777 0.000000749 2 6 0.000015020 -0.000028801 -0.000000760 3 6 -0.000020117 0.000001548 0.000000279 4 6 -0.000020126 -0.000001485 -0.000000249 5 1 0.000000670 -0.000002400 -0.000007378 6 1 0.000000664 0.000002402 0.000007408 7 1 -0.000007270 -0.000004062 -0.000002021 8 1 -0.000007272 0.000004031 0.000001966 9 6 0.000009243 -0.000026389 0.000065859 10 1 0.000011778 -0.000004161 -0.000047519 11 1 -0.000009297 0.000009586 -0.000015393 12 6 0.000009260 0.000026399 -0.000065950 13 1 0.000011768 0.000004150 0.000047574 14 1 -0.000009322 -0.000009595 0.000015436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065950 RMS 0.000021330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049105 RMS 0.000011137 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 --- 0.00097 0.00605 0.00997 0.01631 0.01946 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03562 Eigenvalues --- 0.03940 0.07337 0.07926 0.07928 0.09532 Eigenvalues --- 0.10346 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24751 0.25230 0.25328 Eigenvalues --- 0.25401 0.26480 0.27524 0.27750 0.28135 Eigenvalues --- 0.34106 0.37317 0.39323 0.42067 0.67515 Eigenvalues --- 0.72979 Angle between quadratic step and forces= 65.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011667 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76780 0.00003 0.00000 0.00010 0.00010 2.76790 R2 2.53653 0.00002 0.00000 0.00001 0.00001 2.53654 R3 2.05449 0.00000 0.00000 -0.00001 -0.00001 2.05447 R4 2.53653 0.00002 0.00000 0.00001 0.00001 2.53654 R5 2.05449 0.00000 0.00000 -0.00001 -0.00001 2.05447 R6 2.05387 0.00000 0.00000 0.00001 0.00001 2.05388 R7 2.83802 -0.00001 0.00000 -0.00001 -0.00001 2.83801 R8 2.05387 0.00000 0.00000 0.00001 0.00001 2.05388 R9 2.83802 -0.00001 0.00000 -0.00001 -0.00001 2.83801 R10 2.10169 -0.00005 0.00000 -0.00021 -0.00021 2.10148 R11 2.09238 0.00002 0.00000 0.00011 0.00011 2.09249 R12 2.91140 -0.00002 0.00000 -0.00007 -0.00007 2.91133 R13 2.10169 -0.00005 0.00000 -0.00021 -0.00021 2.10148 R14 2.09238 0.00002 0.00000 0.00011 0.00011 2.09249 A1 2.10504 -0.00001 0.00000 -0.00004 -0.00004 2.10500 A2 2.04189 0.00000 0.00000 -0.00002 -0.00002 2.04187 A3 2.13626 0.00001 0.00000 0.00006 0.00006 2.13631 A4 2.10504 -0.00001 0.00000 -0.00004 -0.00004 2.10500 A5 2.04189 0.00000 0.00000 -0.00002 -0.00002 2.04187 A6 2.13626 0.00001 0.00000 0.00006 0.00006 2.13631 A7 2.13620 0.00001 0.00000 0.00005 0.00005 2.13625 A8 2.12766 0.00000 0.00000 0.00001 0.00001 2.12768 A9 2.01889 -0.00001 0.00000 -0.00007 -0.00007 2.01882 A10 2.13620 0.00001 0.00000 0.00005 0.00005 2.13625 A11 2.12766 0.00000 0.00000 0.00001 0.00001 2.12768 A12 2.01888 -0.00001 0.00000 -0.00007 -0.00007 2.01882 A13 1.88448 0.00000 0.00000 0.00007 0.00007 1.88455 A14 1.92590 -0.00001 0.00000 -0.00014 -0.00014 1.92577 A15 1.97862 0.00001 0.00000 0.00000 0.00000 1.97862 A16 1.84829 0.00000 0.00000 0.00003 0.00003 1.84832 A17 1.91214 0.00000 0.00000 0.00010 0.00010 1.91224 A18 1.90970 0.00000 0.00000 -0.00005 -0.00005 1.90965 A19 1.97862 0.00001 0.00000 -0.00001 -0.00001 1.97862 A20 1.88448 0.00000 0.00000 0.00007 0.00007 1.88455 A21 1.92591 -0.00001 0.00000 -0.00014 -0.00014 1.92577 A22 1.91214 0.00000 0.00000 0.00010 0.00010 1.91224 A23 1.90970 0.00000 0.00000 -0.00005 -0.00005 1.90965 A24 1.84829 0.00000 0.00000 0.00003 0.00003 1.84832 D1 0.18574 0.00000 0.00000 0.00022 0.00022 0.18596 D2 -2.95353 0.00000 0.00000 0.00035 0.00035 -2.95318 D3 -2.95353 0.00000 0.00000 0.00035 0.00035 -2.95318 D4 0.19039 0.00000 0.00000 0.00047 0.00047 0.19086 D5 3.13569 0.00000 0.00000 -0.00010 -0.00010 3.13560 D6 0.02746 0.00000 0.00000 -0.00014 -0.00014 0.02732 D7 -0.00835 0.00000 0.00000 -0.00023 -0.00023 -0.00858 D8 -3.11659 0.00000 0.00000 -0.00027 -0.00027 -3.11686 D9 3.13570 0.00000 0.00000 -0.00010 -0.00010 3.13560 D10 0.02746 0.00000 0.00000 -0.00014 -0.00014 0.02732 D11 -0.00835 0.00000 0.00000 -0.00023 -0.00023 -0.00858 D12 -3.11658 0.00000 0.00000 -0.00027 -0.00027 -3.11686 D13 -0.40868 0.00000 0.00000 -0.00002 -0.00002 -0.40870 D14 1.71310 0.00000 0.00000 0.00015 0.00015 1.71324 D15 -2.55761 0.00000 0.00000 0.00015 0.00015 -2.55746 D16 2.76416 0.00000 0.00000 -0.00006 -0.00006 2.76410 D17 -1.39725 0.00000 0.00000 0.00011 0.00011 -1.39714 D18 0.61523 0.00000 0.00000 0.00011 0.00011 0.61534 D19 1.71310 0.00000 0.00000 0.00014 0.00014 1.71324 D20 -2.55761 0.00000 0.00000 0.00015 0.00015 -2.55746 D21 -0.40868 0.00000 0.00000 -0.00002 -0.00002 -0.40870 D22 -1.39724 0.00000 0.00000 0.00010 0.00010 -1.39714 D23 0.61523 0.00000 0.00000 0.00011 0.00011 0.61534 D24 2.76417 0.00000 0.00000 -0.00006 -0.00006 2.76410 D25 0.56972 0.00001 0.00000 0.00010 0.00010 0.56983 D26 -1.53649 0.00000 0.00000 -0.00005 -0.00005 -1.53654 D27 2.72756 0.00000 0.00000 -0.00012 -0.00012 2.72744 D28 -1.53649 0.00000 0.00000 -0.00005 -0.00005 -1.53654 D29 2.64049 0.00000 0.00000 -0.00020 -0.00020 2.64029 D30 0.62135 0.00000 0.00000 -0.00027 -0.00027 0.62108 D31 2.72756 0.00000 0.00000 -0.00012 -0.00012 2.72744 D32 0.62135 0.00000 0.00000 -0.00027 -0.00027 0.62108 D33 -1.39780 0.00000 0.00000 -0.00034 -0.00034 -1.39814 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.423256D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4647 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3423 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3423 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5018 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5018 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1122 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1072 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5406 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1122 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1072 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6097 -DE/DX = 0.0 ! ! A2 A(2,1,5) 116.9916 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.3986 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6097 -DE/DX = 0.0 ! ! A5 A(1,2,6) 116.9916 -DE/DX = 0.0 ! ! A6 A(3,2,6) 122.3986 -DE/DX = 0.0 ! ! A7 A(2,3,7) 122.395 -DE/DX = 0.0 ! ! A8 A(2,3,12) 121.9061 -DE/DX = 0.0 ! ! A9 A(7,3,12) 115.6736 -DE/DX = 0.0 ! ! A10 A(1,4,8) 122.395 -DE/DX = 0.0 ! ! A11 A(1,4,9) 121.9061 -DE/DX = 0.0 ! ! A12 A(8,4,9) 115.6736 -DE/DX = 0.0 ! ! A13 A(4,9,10) 107.9728 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.3462 -DE/DX = 0.0 ! ! A15 A(4,9,12) 113.3666 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.8991 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5576 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4176 -DE/DX = 0.0 ! ! A19 A(3,12,9) 113.3666 -DE/DX = 0.0 ! ! A20 A(3,12,13) 107.9727 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.3462 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5576 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.4176 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.8992 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 10.642 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -169.2248 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -169.2248 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 10.9085 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.662 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.5733 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.4786 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -178.5673 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 179.6622 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.5735 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.4784 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -178.5671 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -23.4156 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 98.1532 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -146.5405 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 158.375 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -80.0563 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 35.25 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 98.1534 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -146.5403 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -23.4154 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -80.056 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 35.2503 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 158.3752 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 32.6428 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -88.0342 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 156.2775 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -88.0342 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 151.2888 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 35.6004 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 156.2774 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 35.6004 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -80.0879 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C6H8|LLT15|19-Oct-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.2730517179,0.7246620972,-0.1058514604|C,1.27307 99416,-0.7246189743,0.1058110986|C,0.1228338652,-1.416415134,0.0985936 956|C,0.1227821273,1.4164187451,-0.0985969936|H,2.2374187907,1.1996222 09,-0.2682888696|H,2.2374684873,-1.1995458395,0.2682182963|H,0.0896346 942,-2.4925646901,0.2471441859|H,0.089541637,2.4925676719,-0.247143343 5|C,-1.2002890178,0.7538763259,0.158246917|H,-1.4601168861,0.909691350 1,1.2283532676|H,-1.9997404774,1.2521180328,-0.4236568317|C,-1.2002676 105,-0.7539182856,-0.1582115023|H,-1.4601204296,-0.9097416916,-1.22831 07547|H,-1.9996852999,-1.2521877669,0.4237145549||Version=EM64W-G09Rev D.01|State=1-A|HF=0.0310462|RMSD=9.579e-010|RMSF=2.133e-005|ZeroPoint= 0.114462|Thermal=0.1198401|Dipole=-0.2951358,-0.0000048,0.0000043|Dipo leDeriv=-0.3414147,0.0735654,0.0212265,0.0213134,-0.0524298,-0.011482, -0.0017691,-0.0258848,-0.1856422,-0.3414121,-0.0735761,-0.0212215,-0.0 213237,-0.0524329,-0.0114821,0.0017749,-0.0258822,-0.1856416,0.1233912 ,0.0372425,0.0568576,-0.0787974,-0.3425371,-0.0195909,0.0500943,0.0414 926,-0.1241155,0.1233868,-0.0372256,-0.0568642,0.0788127,-0.3425356,-0 .0195951,-0.0501032,0.0414919,-0.1241123,0.2335367,0.02518,-0.0121541, 0.0924692,0.0924867,0.0043502,-0.0258287,0.0087689,0.15835,0.2335419,- 0.0251749,0.0121516,-0.0924641,0.0924826,0.0043536,0.025826,0.0087707, 0.1583488,0.0611371,0.0006894,-0.004352,0.0454816,0.2676708,-0.0049332 ,-0.0114993,-0.0076235,0.1410653,0.0611392,-0.0006967,0.0043546,-0.045 4888,0.2676692,-0.0049314,0.0115019,-0.0076227,0.1410647,-0.3597221,0. 1056187,0.0211116,0.0789757,-0.1930927,0.0377491,0.0576722,-0.0304869, -0.3237471,0.1233004,-0.0113415,0.0055985,-0.0402079,0.119129,0.007313 6,-0.0335814,0.0212367,0.1817968,0.1597648,-0.0462464,0.0087622,-0.031 6701,0.1087814,-0.0134079,0.0116195,-0.0075066,0.1522932,-0.3597175,-0 .1056251,-0.0211118,-0.0789802,-0.1930992,0.0377508,-0.0576703,-0.0304 86,-0.3237449,0.1232992,0.0113421,-0.0055971,0.0402082,0.1191309,0.007 3122,0.0335825,0.0212375,0.1817959,0.1597616,0.046248,-0.0087621,0.031 6714,0.108784,-0.0134091,-0.0116193,-0.0075083,0.1522938|Polar=58.3308 083,-0.0000048,57.0945104,-0.0005703,-1.3962445,20.3714568|HyperPolar= 62.8913978,0.0023223,-31.698024,-0.0016679,-0.0013704,5.4569258,0.0006 795,-7.8193369,-0.0002922,0.0003095|PG=C01 [X(C6H8)]|NImag=0||0.754990 99,-0.15411537,0.62427921,-0.03210240,-0.05576554,0.14503698,-0.062449 38,0.01724400,-0.00279245,0.75498241,-0.01723622,-0.26111264,0.0309091 5,0.15411812,0.62428974,0.00279107,0.03090871,-0.07102533,0.03208488,- 0.05576953,0.14503499,-0.00025049,-0.03748519,0.00410576,-0.44025317,- 0.21092736,-0.00544279,0.77311481,-0.02864810,-0.04660817,0.00448480,- 0.23349348,-0.19887213,-0.00181014,0.16611537,0.57821982,0.00249904,0. 00537143,0.00586265,-0.00229918,-0.00090400,-0.05744635,0.04191669,-0. 04651840,0.16058197,-0.44026822,0.21091906,0.00545518,-0.00025297,0.03 748697,-0.00410569,-0.00328307,-0.00308818,0.00100691,0.77312378,0.233 48514,-0.19885688,-0.00181750,0.02864984,-0.04660591,0.00448374,0.0030 8830,-0.00609997,0.00083695,-0.16611005,0.57820855,0.00231157,-0.00091 075,-0.05744658,-0.00249900,0.00537013,0.00586286,-0.00100681,0.000837 02,0.00065367,-0.04193430,-0.04651369,0.16058430,-0.18005398,-0.072121 46,0.02378183,-0.00316091,-0.01129181,0.00248904,0.00014710,0.00041707 ,0.00009106,-0.04373137,-0.00311386,0.00524631,0.22784397,-0.07231240, -0.06923180,0.01157206,-0.02480534,-0.02756775,0.00741739,0.00056656,- 0.00281666,0.00053482,0.01092247,0.00694143,-0.00128575,0.08361118,0.0 9349756,0.02345752,0.01204778,-0.04516798,0.00436902,0.00524915,0.0056 4962,0.00006519,0.00071249,0.00070996,0.00307799,0.00004455,0.00483034 ,-0.03179831,-0.01871428,0.02853941,-0.00316236,0.01129282,-0.00248901 ,-0.18006044,0.07211801,-0.02377800,-0.04373136,0.00311212,-0.00524474 ,0.00014713,-0.00041694,-0.00009106,0.00072800,-0.00032293,0.00008934, 0.22785173,0.02480642,-0.02756651,0.00741655,0.07230894,-0.06922681,0. 01156899,-0.01092426,0.00694115,-0.00128560,-0.00056644,-0.00281670,0. 00053483,0.00032298,-0.00061209,0.00018947,-0.08360714,0.09349180,-0.0 0436894,0.00524864,0.00564983,-0.02345369,0.01204473,-0.04516651,-0.00 307646,0.00004432,0.00483061,-0.00006520,0.00071250,0.00070997,-0.0000 8936,0.00018947,0.00017451,0.03179270,-0.01871058,0.02853742,-0.002074 94,-0.00136296,-0.00085544,-0.00725634,-0.03020528,0.00289161,-0.03337 796,-0.00483414,0.00140331,-0.00011831,-0.00013152,0.00002143,0.000072 89,-0.00042407,0.00013864,-0.00029582,-0.00072995,0.00031712,0.0538221 3,-0.00174113,-0.00056147,0.00129273,-0.01530635,-0.02889014,0.0035224 0,-0.00654199,-0.21615456,0.02393660,0.00015543,0.00075003,-0.00014231 ,-0.00006537,-0.00030950,0.00001104,-0.00071308,0.00041796,-0.00052833 ,0.00938177,0.26697931,-0.00075388,0.00073746,0.00856702,0.00144255,0. 00264086,0.00624029,0.00075916,0.02408922,-0.04477569,-0.00048141,0.00 011067,-0.00016821,-0.00000677,-0.00031836,-0.00033570,0.00030562,-0.0 0054077,-0.00247867,0.00170578,-0.03409079,0.02742211,-0.00725803,0.03 020610,-0.00289124,-0.00207500,0.00136293,0.00085573,-0.00011830,0.000 13149,-0.00002143,-0.03337842,0.00484112,-0.00140445,-0.00029589,0.000 72991,-0.00031717,0.00007287,0.00042407,-0.00013866,0.00002046,-0.0000 5994,-0.00011665,0.05382269,0.01530720,-0.02888860,0.00352175,0.001741 12,-0.00056137,0.00129268,-0.00015546,0.00075003,-0.00014230,0.0065489 8,-0.21615427,0.02393585,0.00071304,0.00041801,-0.00052835,0.00006538, -0.00030949,0.00001104,0.00005994,-0.00025037,-0.00010712,-0.00939009, 0.26697883,-0.00144221,0.00263981,0.00624044,0.00075419,0.00073744,0.0 0856697,0.00048142,0.00011069,-0.00016822,-0.00076027,0.02408853,-0.04 477550,-0.00030567,-0.00054080,-0.00247865,0.00000676,-0.00031837,-0.0 0033570,0.00011662,-0.00010712,-0.00089819,-0.00170545,-0.03408988,0.0 2742203,-0.05353543,-0.00175607,0.00720764,-0.00330023,0.00076384,-0.0 0009791,-0.00467889,0.02665623,0.00266339,-0.19086483,-0.07175760,0.02 652865,-0.00125408,0.00180001,0.00099542,0.00028767,-0.00011446,-0.000 29018,-0.00220776,0.00088990,-0.00043609,-0.00783816,-0.01298359,0.002 48672,0.48534273,0.00460081,0.00981618,-0.00151535,0.00205135,-0.00057 883,-0.00080117,0.01669175,-0.02702238,-0.00073288,-0.06828684,-0.0941 9105,0.01366547,0.00143463,-0.00062664,0.00113757,-0.00020742,0.000121 21,0.00004188,0.00103933,-0.00005713,0.00061075,-0.02535587,-0.0216112 3,0.00707069,0.01933687,0.46813891,0.00747567,-0.00089429,0.00628609,- 0.00034926,0.00006650,-0.00359664,0.00015270,0.00222925,0.00440485,0.0 2121684,0.01234673,-0.06558373,0.00041028,0.00098441,0.00810736,0.0000 1520,0.00012306,-0.00020221,-0.00071112,0.00047589,0.00034762,0.004948 92,0.00553902,0.00554844,-0.00337435,0.00411628,0.39559957,-0.00135534 ,-0.00067527,0.00012200,0.00014472,0.00001629,0.00050118,-0.00025285,0 .00001454,-0.00013596,-0.01831506,-0.00494425,0.02815913,-0.00018597,- 0.00010814,-0.00118299,-0.00004043,0.00000178,0.00003720,0.00002927,0. 00003774,0.00002785,-0.00051982,-0.00057589,-0.00000682,-0.04155221,0. 00643673,0.03993446,0.05523430,-0.00080413,0.00022921,0.00001333,-0.00 008678,-0.00037623,0.00049113,0.00019862,-0.00027288,0.00002630,-0.005 56307,0.00314575,0.00971888,-0.00003360,-0.00000484,-0.00061009,0.0000 2862,-0.00003849,-0.00001194,0.00002474,-0.00009544,-0.00032819,-0.000 48549,-0.00023878,-0.00006578,0.00461229,-0.03605130,-0.01974120,-0.00 294928,0.05074305,-0.00079044,0.00048959,-0.00016009,-0.00020901,-0.00 039686,-0.00010018,0.00038512,0.00005322,-0.00022651,0.01889597,0.0053 0878,-0.01299125,0.00011821,0.00015197,0.00024226,0.00003903,-0.000015 50,0.00007139,-0.00006941,-0.00006260,0.00001980,0.00012895,0.00036494 ,-0.00004970,0.03753372,-0.02366448,-0.19581872,-0.05551814,0.03114855 ,0.24179438,-0.00155072,-0.00138393,0.00051453,0.00012378,-0.00001772, -0.00034663,0.00003302,-0.00011221,-0.00002316,-0.03816210,0.00296795, -0.01282740,-0.00031674,0.00025090,0.00084538,-0.00004017,0.00002072,- 0.00000675,0.00003802,0.00008057,0.00000071,-0.00029192,-0.00032248,-0 .00003308,-0.12427398,0.05650578,-0.06808526,0.00304988,0.00051064,-0. 00307398,0.16224260,-0.00147975,-0.00059701,0.00042823,-0.00010206,0.0 0005288,-0.00023038,-0.00022530,-0.00282571,-0.00057990,-0.00575378,0. 00580219,-0.00392364,-0.00006964,0.00023614,0.00036038,-0.00001811,-0. 00000645,0.00007046,0.00038566,-0.00018449,0.00031818,-0.00095440,0.00 020458,-0.00012596,0.05623020,-0.06901360,0.04170677,0.00083150,0.0031 9524,0.00240262,-0.06940709,0.09398510,0.00039603,0.00057743,-0.000231 53,0.00003169,-0.00011985,0.00008576,0.00008550,-0.00081075,-0.0000993 8,-0.00168271,-0.00107364,0.00424502,0.00008408,-0.00011518,-0.0001693 8,-0.00003362,0.00001681,0.00002900,0.00011249,-0.00003402,0.00011419, -0.00000647,-0.00017712,0.00044665,-0.06996049,0.04327371,-0.08363964, -0.01500292,0.00910837,-0.02125650,0.08487254,-0.05102431,0.09584289,- 0.00330012,-0.00076394,0.00009793,-0.05353580,0.00175387,-0.00720574,- 0.19087107,0.07175465,-0.02652549,-0.00467748,-0.02665540,-0.00266310, 0.00028766,0.00011447,0.00029016,-0.00125401,-0.00180001,-0.00099517,- 0.00783969,0.01298422,-0.00248660,-0.00220766,-0.00088996,0.00043614,- 0.05754937,-0.00107594,-0.00014368,0.00299338,0.00484721,0.00274799,-0 .00157004,0.01991089,0.00065352,0.48534445,-0.00205147,-0.00057893,-0. 00080112,-0.00460302,0.00981609,-0.00151546,0.06828386,-0.09418623,0.0 1366255,-0.01669099,-0.02702387,-0.00073249,0.00020742,0.00012122,0.00 004188,-0.00143461,-0.00062674,0.00113761,0.02535655,-0.02160988,0.007 06991,-0.00103939,-0.00005720,0.00061080,0.00107938,-0.18244175,-0.029 47112,0.00247117,-0.01701443,-0.01479515,0.01070129,-0.02946668,0.0010 6360,-0.01933609,0.46813759,0.00034925,0.00006653,-0.00359666,-0.00747 380,-0.00089460,0.00628654,-0.02121359,0.01234387,-0.06558231,-0.00015 252,0.00223002,0.00440494,-0.00001522,0.00012306,-0.00020222,-0.000410 01,0.00098446,0.00810740,-0.00494876,0.00553853,0.00554864,0.00071118, 0.00047594,0.00034759,0.00014455,-0.02947106,-0.06348488,0.00350805,-0 .02811412,-0.01198450,-0.00201785,0.01063218,0.00401565,0.00337135,0.0 0411681,0.39559920,0.00014470,-0.00001628,-0.00050120,-0.00135537,0.00 067523,-0.00012196,-0.01831677,0.00494368,-0.02815931,-0.00025285,-0.0 0001454,0.00013596,-0.00004044,-0.00000178,-0.00003719,-0.00018594,0.0 0010814,0.00118302,-0.00051986,0.00057589,0.00000684,0.00002927,-0.000 03774,-0.00002784,0.00299345,-0.00247090,-0.00350751,0.00028597,-0.000 12077,0.00005616,0.00048419,0.00067793,0.00038722,-0.04155404,-0.00643 757,-0.03993814,0.05523727,0.00008681,-0.00037622,0.00049111,0.0008040 7,0.00022925,0.00001330,0.00556264,0.00314611,0.00971775,-0.00019862,- 0.00027289,0.00002631,-0.00002862,-0.00003849,-0.00001194,0.00003358,- 0.00000484,-0.00061006,0.00048548,-0.00023875,-0.00006580,-0.00002475, -0.00009545,-0.00032819,-0.00484732,-0.01701469,-0.02811411,0.00012086 ,-0.00299003,-0.00082117,0.00017914,-0.00023111,-0.00081421,-0.0046130 3,-0.03605165,-0.01974234,0.00295029,0.05074324,0.00020902,-0.00039685 ,-0.00010017,0.00079046,0.00048959,-0.00016011,-0.01889602,0.00530800, -0.01298990,-0.00038512,0.00005321,-0.00022650,-0.00003902,-0.00001550 ,0.00007139,-0.00011820,0.00015196,0.00024223,-0.00012895,0.00036492,- 0.00004970,0.00006941,-0.00006259,0.00001980,-0.00274791,-0.01479519,- 0.01198434,-0.00005614,-0.00082117,-0.00020309,0.00024415,-0.00016394, 0.00066276,-0.03753724,-0.02366549,-0.19581646,0.05552234,0.03115027,0 .24179118,0.00012379,0.00001772,0.00034664,-0.00155085,0.00138391,-0.0 0051450,-0.03816177,-0.00296951,0.01282875,0.00003300,0.00011229,0.000 02318,-0.00004017,-0.00002072,0.00000675,-0.00031677,-0.00025092,-0.00 084538,-0.00029196,0.00032246,0.00003311,0.00003804,-0.00008056,-0.000 00072,-0.00156894,-0.01070030,0.00201765,0.00048420,-0.00017914,-0.000 24414,0.00023429,-0.00002602,0.00006318,-0.12426622,-0.05650651,0.0680 8497,0.00305044,-0.00051039,0.00307320,0.16223303,0.00010206,0.0000528 8,-0.00023037,0.00147973,-0.00059691,0.00042816,0.00575216,0.00580229, -0.00392336,0.00022538,-0.00282570,-0.00057990,0.00001811,-0.00000645, 0.00007046,0.00006963,0.00023614,0.00036035,0.00095438,0.00020463,-0.0 0012599,-0.00038564,-0.00018451,0.00031819,-0.01990962,-0.02946772,0.0 1063281,-0.00067791,-0.00023114,-0.00016393,0.00002607,-0.00115106,0.0 0012927,-0.05623099,-0.06901755,0.04171074,-0.00083144,0.00319519,0.00 240276,0.06940806,0.09398994,-0.00003169,-0.00011985,0.00008576,-0.000 39601,0.00057738,-0.00023150,0.00168396,-0.00107350,0.00424460,-0.0000 8547,-0.00081076,-0.00009937,0.00003362,0.00001681,0.00002900,-0.00008 408,-0.00011517,-0.00016935,0.00000650,-0.00017713,0.00044665,-0.00011 249,-0.00003403,0.00011419,-0.00065341,0.00106387,0.00401562,-0.000387 19,-0.00081422,0.00066278,-0.00006319,0.00012927,-0.00004542,0.0699601 7,0.04327775,-0.08364353,0.01500191,0.00910891,-0.02125700,-0.08487267 ,-0.05102924,0.09584767||-0.00001500,-0.00002878,-0.00000075,-0.000015 02,0.00002880,0.00000076,0.00002012,-0.00000155,-0.00000028,0.00002013 ,0.00000148,0.00000025,-0.00000067,0.00000240,0.00000738,-0.00000066,- 0.00000240,-0.00000741,0.00000727,0.00000406,0.00000202,0.00000727,-0. 00000403,-0.00000197,-0.00000924,0.00002639,-0.00006586,-0.00001178,0. 00000416,0.00004752,0.00000930,-0.00000959,0.00001539,-0.00000926,-0.0 0002640,0.00006595,-0.00001177,-0.00000415,-0.00004757,0.00000932,0.00 000960,-0.00001544|||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 19 13:47:54 2017.