Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7912. 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-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reacta nts\PS4615_3_DIENE_MIN_PM6.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 -0.94324 0.7441 -1.01218 C -0.94299 -0.74373 -1.01222 C -1.96774 -1.41636 -0.19497 C -2.87235 -0.72934 0.52844 C -2.87251 0.72896 0.52859 C -1.96809 1.41633 -0.19472 C -0.05778 1.47051 -1.71461 C -0.05717 -1.46981 -1.71454 H -1.95797 -2.50646 -0.20716 H -3.62839 -1.22928 1.13232 H -3.62863 1.22861 1.13261 H -1.95856 2.50644 -0.2067 H -0.04997 2.55032 -1.72599 H 0.71773 -1.03897 -2.33334 H 0.71712 1.03995 -2.3336 H -0.04899 -2.54962 -1.72598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4878 estimate D2E/DX2 ! ! R2 R(1,6) 1.4732 estimate D2E/DX2 ! ! R3 R(1,7) 1.3435 estimate D2E/DX2 ! ! R4 R(2,3) 1.4732 estimate D2E/DX2 ! ! R5 R(2,8) 1.3435 estimate D2E/DX2 ! ! R6 R(3,4) 1.3467 estimate D2E/DX2 ! ! R7 R(3,9) 1.0902 estimate D2E/DX2 ! ! R8 R(4,5) 1.4583 estimate D2E/DX2 ! ! R9 R(4,10) 1.0891 estimate D2E/DX2 ! ! R10 R(5,6) 1.3467 estimate D2E/DX2 ! ! R11 R(5,11) 1.0891 estimate D2E/DX2 ! ! R12 R(6,12) 1.0902 estimate D2E/DX2 ! ! R13 R(7,13) 1.0799 estimate D2E/DX2 ! ! R14 R(7,15) 1.0812 estimate D2E/DX2 ! ! R15 R(8,14) 1.0812 estimate D2E/DX2 ! ! R16 R(8,16) 1.0799 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.1568 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.7204 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.1226 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1568 estimate D2E/DX2 ! ! A5 A(1,2,8) 122.7205 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.1225 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.1611 estimate D2E/DX2 ! ! A8 A(2,3,9) 116.3641 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.4747 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.682 estimate D2E/DX2 ! ! A11 A(3,4,10) 122.0021 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.3158 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6822 estimate D2E/DX2 ! ! A14 A(4,5,11) 117.3157 estimate D2E/DX2 ! ! A15 A(6,5,11) 122.0021 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.161 estimate D2E/DX2 ! ! A17 A(1,6,12) 116.3642 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.4747 estimate D2E/DX2 ! ! A19 A(1,7,13) 123.4286 estimate D2E/DX2 ! ! A20 A(1,7,15) 123.8037 estimate D2E/DX2 ! ! A21 A(13,7,15) 112.7662 estimate D2E/DX2 ! ! A22 A(2,8,14) 123.8046 estimate D2E/DX2 ! ! A23 A(2,8,16) 123.4286 estimate D2E/DX2 ! ! A24 A(14,8,16) 112.7654 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.009 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8319 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8514 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0105 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.07 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.8044 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.7767 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.3489 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 179.7468 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.2183 estimate D2E/DX2 ! ! D11 D(6,1,7,13) -0.4153 estimate D2E/DX2 ! ! D12 D(6,1,7,15) -179.9438 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0829 estimate D2E/DX2 ! ! D14 D(1,2,3,9) 179.7937 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 179.7623 estimate D2E/DX2 ! ! D16 D(8,2,3,9) -0.3611 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -0.2169 estimate D2E/DX2 ! ! D18 D(1,2,8,16) -179.7474 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 179.9468 estimate D2E/DX2 ! ! D20 D(3,2,8,16) 0.4163 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0797 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9544 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -179.7906 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1753 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0025 estimate D2E/DX2 ! ! D26 D(3,4,5,11) 179.9697 estimate D2E/DX2 ! ! D27 D(10,4,5,6) -179.9649 estimate D2E/DX2 ! ! D28 D(10,4,5,11) 0.0022 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.0785 estimate D2E/DX2 ! ! D30 D(4,5,6,12) 179.7896 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 179.9559 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -0.176 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943241 0.744098 -1.012177 2 6 0 -0.942994 -0.743733 -1.012224 3 6 0 -1.967743 -1.416355 -0.194974 4 6 0 -2.872349 -0.729337 0.528440 5 6 0 -2.872508 0.728959 0.528589 6 6 0 -1.968086 1.416327 -0.194723 7 6 0 -0.057781 1.470509 -1.714607 8 6 0 -0.057165 -1.469806 -1.714536 9 1 0 -1.957965 -2.506464 -0.207161 10 1 0 -3.628386 -1.229279 1.132324 11 1 0 -3.628632 1.228610 1.132606 12 1 0 -1.958559 2.506438 -0.206698 13 1 0 -0.049974 2.550321 -1.725991 14 1 0 0.717730 -1.038967 -2.333343 15 1 0 0.717122 1.039951 -2.333596 16 1 0 -0.048993 -2.549619 -1.725978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875060 2.469061 1.346712 0.000000 5 C 2.469061 2.875057 2.438138 1.458296 0.000000 6 C 1.473238 2.526852 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780373 4.218101 3.674849 8 C 2.485922 1.343546 2.441769 3.674846 4.218096 9 H 3.499124 2.187582 1.090221 2.129645 3.441755 10 H 3.962714 3.470759 2.134116 1.089133 2.184157 11 H 3.470759 3.962712 3.393650 2.184156 1.089133 12 H 2.187581 3.499122 3.922821 3.441755 2.129643 13 H 2.137732 3.486795 4.664372 4.878977 4.045638 14 H 2.771935 2.142551 3.453521 4.601558 4.919962 15 H 2.142541 2.771919 4.220858 4.919952 4.601550 16 H 3.486798 2.137734 2.703676 4.045635 4.878974 6 7 8 9 10 6 C 0.000000 7 C 2.441772 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922824 4.658262 2.638158 0.000000 10 H 3.393653 5.305006 4.573411 2.493136 0.000000 11 H 2.134116 4.573414 5.305002 4.305448 2.457889 12 H 1.090218 2.638161 4.658261 5.012902 4.305448 13 H 2.703679 1.079900 4.020150 5.614120 5.938045 14 H 4.220873 2.698466 1.081206 3.719347 5.561995 15 H 3.453517 1.081204 2.698451 4.924924 6.003786 16 H 4.664374 4.020154 1.079905 2.439845 4.767100 11 12 13 14 15 11 H 0.000000 12 H 2.493135 0.000000 13 H 4.767105 2.439851 0.000000 14 H 6.003796 4.924940 3.720381 0.000000 15 H 5.561989 3.719348 1.799677 2.078918 0.000000 16 H 5.938041 5.614122 5.099940 1.799674 3.720369 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620132 -0.743916 0.001187 2 6 0 0.620130 0.743915 0.001175 3 6 0 -0.690699 1.416340 0.000914 4 6 0 -1.848886 0.729148 -0.000955 5 6 0 -1.848884 -0.729148 -0.001075 6 6 0 -0.690697 -1.416342 0.000732 7 6 0 1.750480 -1.470157 -0.001518 8 6 0 1.750475 1.470158 -0.001751 9 1 0 -0.675620 2.506451 0.004425 10 1 0 -2.816570 1.228944 -0.001878 11 1 0 -2.816568 -1.228945 -0.002118 12 1 0 -0.675619 -2.506451 0.004081 13 1 0 1.763843 -2.549967 0.002441 14 1 0 2.742197 1.039468 -0.000908 15 1 0 2.742192 -1.039450 -0.000477 16 1 0 1.763835 2.549973 0.002178 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179391 2.3554239 1.3599722 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.171879215538 -1.405797829959 0.002243645666 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 1.171876571347 1.405795332104 0.002219889271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.305231650038 2.676494080586 0.001726725702 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 -3.493887833088 1.377889164827 -0.001803979257 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.493883695642 -1.377890917292 -0.002030678935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.305228811653 -2.676499170214 0.001383377732 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 C7 Shell 7 SP 6 bf 25 - 28 3.307927949016 -2.778193976082 -0.002869162763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.307918633313 2.778196224482 -0.003308898502 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.276737436329 4.736505394172 0.008362659725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -5.322545702999 2.322367645957 -0.003549190541 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 35 - 35 -5.322542598706 -2.322369460759 -0.004002793740 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 H12 Shell 12 S 6 bf 36 - 36 -1.276735370800 -4.736506601383 0.007711939742 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 3.333180677691 -4.818739686261 0.004613459212 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 38 - 38 5.182001245571 1.964310334858 -0.001715916934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.181991863884 -1.964275450685 -0.000902182031 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.333165048931 4.818750373390 0.004116511075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6525152841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872979091874E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08617 -1.00913 -0.98672 -0.89938 -0.83271 Alpha occ. eigenvalues -- -0.76398 -0.71648 -0.62557 -0.60198 -0.58929 Alpha occ. eigenvalues -- -0.52460 -0.52043 -0.50299 -0.48943 -0.48361 Alpha occ. eigenvalues -- -0.44503 -0.42320 -0.39627 -0.39490 -0.31565 Alpha virt. eigenvalues -- -0.02496 0.04210 0.04233 0.09836 0.14374 Alpha virt. eigenvalues -- 0.14651 0.15761 0.17108 0.19250 0.20055 Alpha virt. eigenvalues -- 0.20138 0.21492 0.21784 0.22044 0.22216 Alpha virt. eigenvalues -- 0.22515 0.22714 0.23021 0.23114 0.24265 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08617 -1.00913 -0.98672 -0.89938 -0.83271 1 1 C 1S 0.39170 -0.30150 0.30425 0.14535 -0.16563 2 1PX -0.05150 -0.18259 -0.00306 0.16522 0.24543 3 1PY 0.04419 -0.01656 -0.20391 -0.09639 -0.06954 4 1PZ -0.00018 0.00021 -0.00017 -0.00015 -0.00019 5 2 C 1S 0.39171 -0.30150 -0.30425 -0.14535 -0.16563 6 1PX -0.05150 -0.18259 0.00306 -0.16521 0.24543 7 1PY -0.04419 0.01656 -0.20391 -0.09639 0.06954 8 1PZ -0.00018 0.00023 0.00018 0.00019 -0.00022 9 3 C 1S 0.35042 0.13675 -0.37860 0.28233 -0.21156 10 1PX 0.00330 -0.17994 -0.03892 -0.19314 -0.15738 11 1PY -0.11802 -0.05516 0.00102 -0.01406 0.01189 12 1PZ -0.00007 -0.00011 -0.00004 -0.00007 -0.00027 13 4 C 1S 0.33464 0.36930 -0.17383 0.28897 0.28448 14 1PX 0.11574 0.02824 -0.08454 0.07209 -0.19077 15 1PY -0.04676 -0.06056 -0.11986 0.18965 -0.12406 16 1PZ 0.00018 0.00011 -0.00015 0.00021 -0.00027 17 5 C 1S 0.33464 0.36930 0.17383 -0.28897 0.28448 18 1PX 0.11574 0.02824 0.08454 -0.07209 -0.19077 19 1PY 0.04676 0.06057 -0.11985 0.18965 0.12406 20 1PZ 0.00019 0.00012 0.00014 -0.00018 -0.00025 21 6 C 1S 0.35042 0.13674 0.37861 -0.28233 -0.21156 22 1PX 0.00330 -0.17994 0.03892 0.19314 -0.15738 23 1PY 0.11802 0.05515 0.00102 -0.01406 -0.01189 24 1PZ -0.00005 -0.00011 0.00005 0.00008 -0.00028 25 7 C 1S 0.18898 -0.33468 0.30634 0.34925 0.29580 26 1PX -0.08812 0.06630 -0.11077 -0.03724 0.10960 27 1PY 0.06188 -0.08585 0.00846 0.00923 -0.00967 28 1PZ 0.00026 -0.00044 0.00045 0.00046 0.00028 29 8 C 1S 0.18898 -0.33468 -0.30634 -0.34925 0.29580 30 1PX -0.08812 0.06630 0.11077 0.03724 0.10960 31 1PY -0.06188 0.08585 0.00846 0.00923 0.00968 32 1PZ 0.00027 -0.00046 -0.00046 -0.00046 0.00026 33 9 H 1S 0.10976 0.03175 -0.17496 0.11617 -0.08732 34 10 H 1S 0.09876 0.14301 -0.06996 0.14208 0.19340 35 11 H 1S 0.09876 0.14301 0.06997 -0.14208 0.19340 36 12 H 1S 0.10976 0.03175 0.17496 -0.11617 -0.08731 37 13 H 1S 0.06285 -0.11398 0.13925 0.15541 0.14342 38 14 H 1S 0.06783 -0.14929 -0.09040 -0.13830 0.19979 39 15 H 1S 0.06784 -0.14930 0.09039 0.13831 0.19979 40 16 H 1S 0.06285 -0.11398 -0.13925 -0.15541 0.14343 6 7 8 9 10 O O O O O Eigenvalues -- -0.76398 -0.71648 -0.62557 -0.60198 -0.58929 1 1 C 1S 0.22562 -0.19668 -0.09953 -0.02537 -0.21226 2 1PX 0.03469 0.16371 -0.13713 0.17010 -0.14869 3 1PY 0.30872 0.11159 0.08475 0.25969 0.08030 4 1PZ -0.00010 -0.00004 0.00008 -0.00010 0.00055 5 2 C 1S 0.22562 0.19667 -0.09953 -0.02537 0.21225 6 1PX 0.03469 -0.16371 -0.13714 0.17010 0.14870 7 1PY -0.30872 0.11159 -0.08475 -0.25969 0.08030 8 1PZ -0.00010 0.00009 0.00008 -0.00010 -0.00062 9 3 C 1S -0.27462 0.14261 -0.00877 0.07144 -0.17417 10 1PX 0.03775 0.28503 -0.06578 -0.28457 -0.02458 11 1PY -0.20856 0.01799 -0.28346 0.09847 -0.21979 12 1PZ -0.00037 0.00040 -0.00048 0.00004 -0.00096 13 4 C 1S 0.09116 -0.23889 -0.02959 -0.02955 0.18619 14 1PX -0.10717 0.08577 0.35337 0.11337 -0.14414 15 1PY -0.20452 -0.14430 -0.14021 0.30629 0.08114 16 1PZ -0.00032 0.00005 0.00028 0.00046 -0.00040 17 5 C 1S 0.09116 0.23889 -0.02958 -0.02955 -0.18619 18 1PX -0.10717 -0.08577 0.35336 0.11337 0.14415 19 1PY 0.20452 -0.14430 0.14021 -0.30629 0.08114 20 1PZ -0.00029 -0.00008 0.00031 0.00041 0.00041 21 6 C 1S -0.27462 -0.14261 -0.00878 0.07144 0.17417 22 1PX 0.03775 -0.28503 -0.06578 -0.28458 0.02458 23 1PY 0.20856 0.01799 0.28346 -0.09847 -0.21978 24 1PZ -0.00035 -0.00041 -0.00045 -0.00001 0.00091 25 7 C 1S -0.17167 0.25660 0.08913 -0.03273 0.03267 26 1PX -0.05865 0.21608 0.25992 0.18589 0.26376 27 1PY 0.17946 -0.06803 -0.09529 0.29001 -0.24898 28 1PZ -0.00027 0.00019 -0.00010 -0.00043 0.00015 29 8 C 1S -0.17168 -0.25660 0.08913 -0.03273 -0.03267 30 1PX -0.05865 -0.21608 0.25992 0.18589 -0.26375 31 1PY -0.17946 -0.06803 0.09530 -0.29000 -0.24898 32 1PZ -0.00025 -0.00014 -0.00016 -0.00044 -0.00012 33 9 H 1S -0.25023 0.07844 -0.18688 0.08951 -0.24454 34 10 H 1S 0.04306 -0.19620 -0.26425 0.00954 0.20819 35 11 H 1S 0.04306 0.19620 -0.26425 0.00954 -0.20820 36 12 H 1S -0.25023 -0.07844 -0.18689 0.08950 0.24454 37 13 H 1S -0.18711 0.16720 0.10483 -0.19886 0.19267 38 14 H 1S -0.07760 -0.21247 0.18337 0.17969 -0.11056 39 15 H 1S -0.07760 0.21247 0.18337 0.17969 0.11056 40 16 H 1S -0.18711 -0.16720 0.10483 -0.19885 -0.19267 11 12 13 14 15 O O O O O Eigenvalues -- -0.52460 -0.52043 -0.50299 -0.48943 -0.48361 1 1 C 1S 0.04433 0.05586 0.00978 -0.00014 0.06535 2 1PX -0.17467 -0.31478 0.15140 0.00270 0.01639 3 1PY 0.01922 0.23701 0.04285 -0.00073 0.17559 4 1PZ -0.00018 0.00312 -0.00025 0.41174 0.00167 5 2 C 1S -0.04434 0.05586 -0.00979 -0.00010 0.06535 6 1PX 0.17467 -0.31478 -0.15140 0.00278 0.01638 7 1PY 0.01922 -0.23701 0.04287 0.00072 -0.17558 8 1PZ 0.00019 0.00317 0.00050 0.41174 0.00165 9 3 C 1S -0.06558 0.02589 -0.07049 -0.00033 -0.07025 10 1PX 0.03239 0.20788 0.10569 -0.00142 -0.19848 11 1PY 0.45526 0.05487 -0.10405 0.00064 -0.16558 12 1PZ 0.00120 0.00248 -0.00016 0.36477 0.00021 13 4 C 1S -0.03010 -0.05114 0.06305 0.00046 -0.01586 14 1PX -0.30863 -0.28050 -0.13879 0.00153 0.01268 15 1PY 0.02593 0.07410 0.01609 -0.00301 0.39495 16 1PZ -0.00007 0.00148 -0.00021 0.35657 0.00091 17 5 C 1S 0.03010 -0.05115 -0.06305 0.00047 -0.01586 18 1PX 0.30864 -0.28049 0.13879 0.00149 0.01268 19 1PY 0.02592 -0.07410 0.01611 0.00295 -0.39495 20 1PZ 0.00012 0.00145 0.00036 0.35657 0.00084 21 6 C 1S 0.06558 0.02589 0.07049 -0.00035 -0.07025 22 1PX -0.03239 0.20788 -0.10568 -0.00144 -0.19849 23 1PY 0.45527 -0.05487 -0.10405 -0.00071 0.16557 24 1PZ -0.00111 0.00246 0.00029 0.36477 0.00023 25 7 C 1S 0.02294 -0.02361 0.04011 -0.00051 0.02867 26 1PX 0.14649 0.33677 0.17518 -0.00147 -0.13777 27 1PY -0.03090 -0.11990 0.45623 0.00082 -0.29350 28 1PZ -0.00027 0.00138 -0.00069 0.26502 0.00167 29 8 C 1S -0.02293 -0.02361 -0.04011 -0.00047 0.02867 30 1PX -0.14649 0.33677 -0.17518 -0.00128 -0.13777 31 1PY -0.03090 0.11990 0.45622 -0.00107 0.29352 32 1PZ 0.00033 0.00131 0.00086 0.26502 0.00167 33 9 H 1S 0.29656 0.06041 -0.10360 0.00109 -0.16476 34 10 H 1S 0.19204 0.18463 0.13546 -0.00212 0.12250 35 11 H 1S -0.19204 0.18462 -0.13546 -0.00210 0.12249 36 12 H 1S -0.29657 0.06040 0.10361 0.00110 -0.16475 37 13 H 1S 0.02697 0.08281 -0.30715 -0.00032 0.23295 38 14 H 1S -0.09596 0.18703 -0.24662 -0.00086 -0.18470 39 15 H 1S 0.09596 0.18703 0.24662 -0.00102 -0.18469 40 16 H 1S -0.02696 0.08281 0.30714 -0.00048 0.23297 16 17 18 19 20 O O O O O Eigenvalues -- -0.44503 -0.42320 -0.39627 -0.39490 -0.31565 1 1 C 1S -0.06409 0.02332 -0.00013 -0.00067 0.00025 2 1PX 0.29142 0.12170 -0.00040 -0.00060 0.00044 3 1PY 0.01287 0.37194 0.00114 0.00003 -0.00011 4 1PZ -0.00059 -0.00107 -0.36029 -0.34970 0.23248 5 2 C 1S 0.06409 0.02332 -0.00012 0.00066 -0.00026 6 1PX -0.29142 0.12170 -0.00048 0.00063 -0.00047 7 1PY 0.01287 -0.37194 -0.00114 0.00014 -0.00010 8 1PZ 0.00058 -0.00099 -0.36031 0.34968 -0.23248 9 3 C 1S 0.02342 -0.02995 -0.00030 -0.00034 -0.00022 10 1PX 0.34176 -0.11546 -0.00039 -0.00078 -0.00029 11 1PY -0.04960 0.29101 -0.00011 -0.00133 -0.00090 12 1PZ 0.00055 -0.00121 0.22544 0.43027 0.36627 13 4 C 1S 0.02575 0.01972 -0.00016 0.00026 0.00010 14 1PX -0.29230 0.06086 -0.00069 0.00008 -0.00047 15 1PY -0.00802 -0.28046 -0.00025 -0.00007 -0.00023 16 1PZ -0.00032 -0.00233 0.44464 0.26144 0.32261 17 5 C 1S -0.02575 0.01972 -0.00016 -0.00026 -0.00010 18 1PX 0.29230 0.06086 -0.00069 -0.00008 0.00047 19 1PY -0.00802 0.28046 0.00017 -0.00010 -0.00017 20 1PZ 0.00023 -0.00235 0.44465 -0.26142 -0.32261 21 6 C 1S -0.02342 -0.02995 -0.00031 0.00035 0.00021 22 1PX -0.34176 -0.11546 -0.00043 0.00084 0.00030 23 1PY -0.04960 -0.29101 0.00007 -0.00118 -0.00086 24 1PZ -0.00066 -0.00137 0.22546 -0.43026 -0.36627 25 7 C 1S 0.03684 -0.02488 0.00075 0.00061 -0.00097 26 1PX -0.30524 -0.02290 -0.00048 -0.00014 0.00067 27 1PY -0.07058 -0.20350 -0.00099 -0.00050 0.00057 28 1PZ 0.00023 -0.00046 -0.34877 -0.35247 0.45576 29 8 C 1S -0.03684 -0.02488 0.00073 -0.00060 0.00098 30 1PX 0.30524 -0.02290 -0.00054 0.00020 -0.00077 31 1PY -0.07059 0.20351 0.00101 -0.00052 0.00054 32 1PZ -0.00035 -0.00038 -0.34879 0.35246 -0.45576 33 9 H 1S -0.02487 0.24132 0.00031 -0.00033 -0.00001 34 10 H 1S 0.23248 -0.14914 0.00000 -0.00012 0.00012 35 11 H 1S -0.23249 -0.14914 -0.00001 0.00016 -0.00012 36 12 H 1S 0.02487 0.24132 0.00030 0.00025 0.00002 37 13 H 1S 0.07610 0.16782 0.00047 -0.00007 0.00009 38 14 H 1S 0.21180 -0.11592 -0.00045 0.00001 -0.00030 39 15 H 1S -0.21180 -0.11591 -0.00044 0.00000 0.00030 40 16 H 1S -0.07611 0.16782 0.00049 0.00004 -0.00009 21 22 23 24 25 V V V V V Eigenvalues -- -0.02496 0.04210 0.04233 0.09836 0.14374 1 1 C 1S -0.00009 -0.00043 -0.00043 0.00056 0.11804 2 1PX -0.00012 -0.00032 -0.00027 0.00012 0.11583 3 1PY 0.00021 0.00014 0.00006 -0.00117 0.49792 4 1PZ -0.24635 -0.37416 -0.35474 0.44473 0.00112 5 2 C 1S -0.00010 -0.00043 0.00042 -0.00056 -0.11803 6 1PX -0.00016 -0.00037 0.00034 -0.00024 -0.11584 7 1PY -0.00021 -0.00017 0.00007 -0.00118 0.49792 8 1PZ -0.24635 -0.37405 0.35485 -0.44473 -0.00113 9 3 C 1S 0.00032 -0.00017 -0.00033 0.00014 -0.06676 10 1PX 0.00052 -0.00030 -0.00044 0.00009 -0.08066 11 1PY 0.00079 -0.00114 -0.00046 -0.00141 0.18290 12 1PZ -0.36693 0.42603 0.24831 0.34500 0.00135 13 4 C 1S -0.00006 -0.00018 0.00021 0.00023 -0.07966 14 1PX -0.00052 0.00020 0.00071 0.00023 0.02059 15 1PY -0.00037 0.00021 0.00015 -0.00079 0.29093 16 1PZ 0.33220 -0.25459 -0.46480 -0.33391 -0.00068 17 5 C 1S -0.00006 -0.00017 -0.00021 -0.00024 0.07966 18 1PX -0.00053 0.00022 -0.00072 -0.00027 -0.02060 19 1PY 0.00031 -0.00017 0.00007 -0.00084 0.29093 20 1PZ 0.33220 -0.25445 0.46488 0.33391 0.00072 21 6 C 1S 0.00031 -0.00018 0.00035 -0.00015 0.06676 22 1PX 0.00053 -0.00035 0.00047 -0.00012 0.08065 23 1PY -0.00074 0.00106 -0.00041 -0.00136 0.18290 24 1PZ -0.36693 0.42596 -0.24843 -0.34500 -0.00129 25 7 C 1S -0.00101 -0.00054 -0.00060 0.00028 0.01465 26 1PX 0.00049 0.00002 0.00018 0.00024 -0.01400 27 1PY 0.00042 0.00060 0.00045 -0.00081 0.10446 28 1PZ 0.44081 0.33738 0.31036 -0.26775 -0.00079 29 8 C 1S -0.00102 -0.00054 0.00060 -0.00025 -0.01465 30 1PX 0.00059 0.00009 -0.00023 -0.00022 0.01400 31 1PY -0.00041 -0.00059 0.00045 -0.00082 0.10447 32 1PZ 0.44081 0.33728 -0.31046 0.26775 0.00080 33 9 H 1S -0.00008 0.00041 0.00018 0.00084 -0.19882 34 10 H 1S -0.00009 0.00022 -0.00009 0.00027 -0.07594 35 11 H 1S -0.00009 0.00021 0.00009 -0.00028 0.07594 36 12 H 1S -0.00009 0.00040 -0.00019 -0.00082 0.19882 37 13 H 1S 0.00045 0.00050 0.00036 -0.00073 0.15411 38 14 H 1S 0.00029 0.00013 -0.00027 0.00002 0.09229 39 15 H 1S 0.00029 0.00015 0.00026 -0.00002 -0.09229 40 16 H 1S 0.00044 0.00051 -0.00036 0.00072 -0.15412 26 27 28 29 30 V V V V V Eigenvalues -- 0.14651 0.15761 0.17108 0.19250 0.20055 1 1 C 1S -0.15695 0.38128 0.19727 0.19044 0.22417 2 1PX 0.40124 -0.17107 -0.25970 0.01535 0.23171 3 1PY 0.11722 0.27306 -0.14145 -0.12249 -0.07097 4 1PZ -0.00006 -0.00056 -0.00020 -0.00054 -0.00099 5 2 C 1S -0.15695 -0.38128 -0.19727 0.19043 -0.22412 6 1PX 0.40123 0.17107 0.25970 0.01535 -0.23167 7 1PY -0.11721 0.27306 -0.14145 0.12248 -0.07095 8 1PZ -0.00019 0.00055 0.00017 -0.00058 0.00103 9 3 C 1S 0.17187 0.11855 0.15530 -0.27664 0.21034 10 1PX 0.39276 0.16421 0.36022 0.15780 -0.21282 11 1PY -0.15090 -0.12408 -0.02858 0.28466 -0.10660 12 1PZ 0.00019 -0.00028 0.00054 0.00076 -0.00043 13 4 C 1S -0.01006 0.18188 -0.15377 0.17619 -0.34223 14 1PX 0.12814 0.03517 0.12023 0.35764 -0.15386 15 1PY 0.01608 -0.36726 0.37353 0.11106 -0.03343 16 1PZ 0.00020 0.00011 0.00023 0.00039 -0.00019 17 5 C 1S -0.01005 -0.18188 0.15377 0.17619 0.34226 18 1PX 0.12814 -0.03517 -0.12023 0.35764 0.15380 19 1PY -0.01607 -0.36726 0.37353 -0.11106 -0.03344 20 1PZ 0.00022 -0.00017 -0.00017 0.00040 0.00019 21 6 C 1S 0.17187 -0.11855 -0.15530 -0.27665 -0.21029 22 1PX 0.39277 -0.16421 -0.36022 0.15780 0.21280 23 1PY 0.15090 -0.12408 -0.02859 -0.28467 -0.10663 24 1PZ 0.00021 0.00026 -0.00058 0.00071 0.00042 25 7 C 1S -0.05359 -0.06433 -0.03869 -0.12516 -0.16838 26 1PX 0.15200 0.03529 -0.01855 0.07512 0.25981 27 1PY -0.01264 0.01887 -0.05348 -0.17395 -0.13989 28 1PZ -0.00042 -0.00009 0.00011 -0.00002 -0.00031 29 8 C 1S -0.05359 0.06433 0.03869 -0.12516 0.16836 30 1PX 0.15201 -0.03528 0.01855 0.07510 -0.25975 31 1PY 0.01265 0.01887 -0.05348 0.17395 -0.13986 32 1PZ -0.00042 0.00008 -0.00012 -0.00003 0.00036 33 9 H 1S 0.00562 0.03659 -0.13253 -0.06840 -0.06641 34 10 H 1S 0.16782 0.07671 0.07866 0.13122 0.15978 35 11 H 1S 0.16782 -0.07671 -0.07866 0.13122 -0.15986 36 12 H 1S 0.00563 -0.03659 0.13252 -0.06840 0.06635 37 13 H 1S 0.05666 0.10994 -0.04036 -0.09071 -0.00786 38 14 H 1S -0.14051 -0.01152 -0.10599 0.11426 0.05319 39 15 H 1S -0.14051 0.01152 0.10598 0.11425 -0.05322 40 16 H 1S 0.05665 -0.10994 0.04036 -0.09071 0.00785 31 32 33 34 35 V V V V V Eigenvalues -- 0.20138 0.21492 0.21784 0.22044 0.22216 1 1 C 1S -0.19047 0.19855 0.11922 -0.12847 -0.00958 2 1PX -0.19707 0.23348 0.16169 0.05336 -0.04621 3 1PY 0.12551 -0.12656 -0.09403 0.14230 0.05147 4 1PZ 0.00067 -0.00078 -0.00033 0.00008 0.00011 5 2 C 1S -0.19052 -0.19854 0.11923 -0.12847 0.00959 6 1PX -0.19712 -0.23348 0.16170 0.05335 0.04625 7 1PY -0.12552 -0.12655 0.09402 -0.14234 0.05148 8 1PZ 0.00073 0.00081 -0.00035 0.00007 -0.00011 9 3 C 1S -0.17974 -0.12533 -0.08824 0.24584 0.24715 10 1PX 0.03920 0.18224 -0.09453 0.03799 -0.07459 11 1PY -0.10748 0.07573 -0.31172 0.11528 0.15546 12 1PZ -0.00071 0.00004 -0.00082 0.00056 0.00054 13 4 C 1S -0.13029 0.30450 -0.08862 -0.06755 0.08597 14 1PX 0.24375 -0.04883 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0.00076 -0.00056 0.00006 0.00005 13 4 C 1S -0.24777 0.05530 -0.06173 0.18836 0.04268 14 1PX 0.08616 0.34919 0.11987 -0.01908 0.11882 15 1PY -0.19764 -0.18096 0.07396 0.14529 -0.00946 16 1PZ -0.00003 0.00023 0.00029 0.00007 0.00016 17 5 C 1S -0.24777 -0.05532 0.06162 0.18837 -0.04269 18 1PX 0.08617 -0.34918 -0.11986 -0.01916 -0.11882 19 1PY 0.19764 -0.18095 0.07405 -0.14527 -0.00946 20 1PZ 0.00001 -0.00027 -0.00029 0.00004 -0.00017 21 6 C 1S 0.11502 0.02077 0.20301 -0.08248 0.10572 22 1PX -0.19550 -0.05055 0.01885 0.17567 -0.01056 23 1PY -0.09141 0.33620 -0.13862 -0.00855 0.08622 24 1PZ 0.00011 -0.00071 0.00054 0.00007 -0.00004 25 7 C 1S 0.20731 0.06981 0.08005 0.37859 -0.39870 26 1PX 0.20499 0.08920 -0.11054 -0.02983 -0.15321 27 1PY -0.09356 -0.09581 -0.33463 -0.10455 0.00010 28 1PZ 0.00065 0.00025 0.00079 0.00133 -0.00112 29 8 C 1S 0.20732 -0.06983 -0.08020 0.37857 0.39867 30 1PX 0.20499 -0.08919 0.11055 -0.02977 0.15320 31 1PY 0.09359 -0.09582 -0.33463 0.10439 0.00010 32 1PZ 0.00061 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0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84924 37 13 H 1S 0.00000 0.84365 38 14 H 1S 0.00000 0.00000 0.84167 39 15 H 1S 0.00000 0.00000 0.00000 0.84167 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84365 Gross orbital populations: 1 1 1 C 1S 1.08951 2 1PX 0.94783 3 1PY 0.94895 4 1PZ 0.95138 5 2 C 1S 1.08951 6 1PX 0.94783 7 1PY 0.94895 8 1PZ 0.95138 9 3 C 1S 1.11379 10 1PX 0.97904 11 1PY 1.07030 12 1PZ 1.00636 13 4 C 1S 1.10722 14 1PX 1.04554 15 1PY 0.99084 16 1PZ 0.99458 17 5 C 1S 1.10722 18 1PX 1.04554 19 1PY 0.99084 20 1PZ 0.99458 21 6 C 1S 1.11379 22 1PX 0.97904 23 1PY 1.07030 24 1PZ 1.00636 25 7 C 1S 1.12387 26 1PX 1.07576 27 1PY 1.11896 28 1PZ 1.04768 29 8 C 1S 1.12387 30 1PX 1.07576 31 1PY 1.11896 32 1PZ 1.04768 33 9 H 1S 0.84924 34 10 H 1S 0.85384 35 11 H 1S 0.85384 36 12 H 1S 0.84924 37 13 H 1S 0.84365 38 14 H 1S 0.84167 39 15 H 1S 0.84167 40 16 H 1S 0.84365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937675 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169489 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138174 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138173 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169489 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366268 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366269 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849236 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853838 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853838 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849236 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843652 0.000000 0.000000 0.000000 14 H 0.000000 0.841668 0.000000 0.000000 15 H 0.000000 0.000000 0.841669 0.000000 16 H 0.000000 0.000000 0.000000 0.843652 Mulliken charges: 1 1 C 0.062325 2 C 0.062325 3 C -0.169489 4 C -0.138174 5 C -0.138173 6 C -0.169489 7 C -0.366268 8 C -0.366269 9 H 0.150764 10 H 0.146162 11 H 0.146162 12 H 0.150764 13 H 0.156348 14 H 0.158332 15 H 0.158331 16 H 0.156348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062325 2 C 0.062325 3 C -0.018724 4 C 0.007988 5 C 0.007989 6 C -0.018725 7 C -0.051589 8 C -0.051589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2431 Y= 0.0000 Z= 0.0145 Tot= 0.2436 N-N= 1.866525152841D+02 E-N=-3.231094662712D+02 KE=-2.480595109846D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086175 -1.081203 2 O -1.009126 -0.999883 3 O -0.986722 -0.982554 4 O -0.899381 -0.888449 5 O -0.832710 -0.832061 6 O -0.763975 -0.752255 7 O -0.716476 -0.712465 8 O -0.625567 -0.604331 9 O -0.601976 -0.556291 10 O -0.589294 -0.589846 11 O -0.524602 -0.505947 12 O -0.520427 -0.476562 13 O -0.502987 -0.505959 14 O -0.489430 -0.472679 15 O -0.483608 -0.467995 16 O -0.445035 -0.422772 17 O -0.423195 -0.419210 18 O -0.396270 -0.399882 19 O -0.394901 -0.395037 20 O -0.315652 -0.337596 21 V -0.024956 -0.291010 22 V 0.042095 -0.252181 23 V 0.042329 -0.247888 24 V 0.098362 -0.215643 25 V 0.143735 -0.196855 26 V 0.146515 -0.192415 27 V 0.157615 -0.207665 28 V 0.171075 -0.177447 29 V 0.192497 -0.180611 30 V 0.200548 -0.189158 31 V 0.201377 -0.206977 32 V 0.214922 -0.188954 33 V 0.217842 -0.200535 34 V 0.220441 -0.217596 35 V 0.222156 -0.214040 36 V 0.225145 -0.216073 37 V 0.227138 -0.182134 38 V 0.230214 -0.198128 39 V 0.231144 -0.220878 40 V 0.242646 -0.220015 Total kinetic energy from orbitals=-2.480595109846D+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 0.000438606 -0.000221274 0.000075524 2 6 0.000438340 0.000222272 0.000075113 3 6 -0.000201579 -0.000130573 -0.000149141 4 6 -0.000156021 0.000036750 0.000177244 5 6 -0.000156820 -0.000036325 0.000177632 6 6 -0.000202094 0.000128701 -0.000150124 7 6 0.000077939 0.000141707 -0.000876370 8 6 0.000081263 -0.000144870 -0.000876397 9 1 0.000104321 0.000091004 0.000062394 10 1 0.000150102 0.000115806 -0.000131960 11 1 0.000150366 -0.000115693 -0.000132010 12 1 0.000104744 -0.000089809 0.000062804 13 1 0.000039466 -0.000199593 0.000272642 14 1 -0.000454557 -0.000045221 0.000570351 15 1 -0.000452654 0.000045697 0.000569898 16 1 0.000038579 0.000201420 0.000272399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876397 RMS 0.000281701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670228 RMS 0.000157603 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01033 0.01454 0.01589 0.01769 0.01850 Eigenvalues --- 0.01998 0.02075 0.02182 0.02433 0.02836 Eigenvalues --- 0.02836 0.02836 0.02836 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22430 0.24445 0.25000 Eigenvalues --- 0.25000 0.32828 0.34062 0.34787 0.34787 Eigenvalues --- 0.34913 0.34913 0.35075 0.35849 0.35849 Eigenvalues --- 0.36006 0.36006 0.36612 0.53135 0.54844 Eigenvalues --- 0.56417 0.56418 RFO step: Lambda=-1.49776136D-05 EMin= 1.03250487D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00155406 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81159 -0.00021 0.00000 -0.00063 -0.00063 2.81096 R2 2.78402 0.00006 0.00000 0.00016 0.00016 2.78418 R3 2.53894 -0.00021 0.00000 -0.00037 -0.00037 2.53857 R4 2.78402 0.00006 0.00000 0.00016 0.00016 2.78418 R5 2.53893 -0.00021 0.00000 -0.00037 -0.00037 2.53856 R6 2.54492 0.00004 0.00000 0.00007 0.00007 2.54499 R7 2.06022 -0.00009 0.00000 -0.00026 -0.00026 2.05996 R8 2.75578 -0.00013 0.00000 -0.00036 -0.00036 2.75542 R9 2.05816 -0.00023 0.00000 -0.00066 -0.00066 2.05750 R10 2.54492 0.00004 0.00000 0.00007 0.00007 2.54499 R11 2.05816 -0.00023 0.00000 -0.00066 -0.00066 2.05750 R12 2.06021 -0.00009 0.00000 -0.00026 -0.00026 2.05996 R13 2.04072 -0.00020 0.00000 -0.00056 -0.00056 2.04015 R14 2.04318 -0.00067 0.00000 -0.00187 -0.00187 2.04131 R15 2.04318 -0.00067 0.00000 -0.00187 -0.00187 2.04131 R16 2.04072 -0.00020 0.00000 -0.00057 -0.00057 2.04016 A1 2.04477 0.00000 0.00000 -0.00001 0.00000 2.04477 A2 2.14188 0.00005 0.00000 0.00019 0.00019 2.14206 A3 2.09654 -0.00005 0.00000 -0.00018 -0.00018 2.09636 A4 2.04477 0.00000 0.00000 -0.00001 -0.00001 2.04477 A5 2.14188 0.00005 0.00000 0.00019 0.00019 2.14206 A6 2.09653 -0.00005 0.00000 -0.00018 -0.00018 2.09635 A7 2.13211 0.00001 0.00000 0.00006 0.00005 2.13217 A8 2.03094 -0.00005 0.00000 -0.00031 -0.00031 2.03063 A9 2.12013 0.00004 0.00000 0.00026 0.00026 2.12039 A10 2.10630 -0.00001 0.00000 -0.00005 -0.00005 2.10625 A11 2.12934 0.00002 0.00000 0.00010 0.00010 2.12944 A12 2.04755 -0.00001 0.00000 -0.00005 -0.00005 2.04750 A13 2.10630 -0.00001 0.00000 -0.00005 -0.00005 2.10625 A14 2.04754 0.00000 0.00000 -0.00005 -0.00005 2.04750 A15 2.12934 0.00002 0.00000 0.00010 0.00010 2.12944 A16 2.13211 0.00001 0.00000 0.00006 0.00006 2.13217 A17 2.03094 -0.00005 0.00000 -0.00031 -0.00031 2.03063 A18 2.12013 0.00004 0.00000 0.00026 0.00026 2.12039 A19 2.15424 -0.00002 0.00000 -0.00011 -0.00012 2.15411 A20 2.16078 -0.00023 0.00000 -0.00144 -0.00146 2.15932 A21 1.96814 0.00026 0.00000 0.00162 0.00160 1.96975 A22 2.16080 -0.00024 0.00000 -0.00145 -0.00147 2.15933 A23 2.15424 -0.00002 0.00000 -0.00010 -0.00012 2.15411 A24 1.96813 0.00026 0.00000 0.00163 0.00161 1.96974 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D2 -3.13866 -0.00002 0.00000 -0.00177 -0.00177 -3.14042 D3 3.13900 0.00002 0.00000 0.00176 0.00176 3.14076 D4 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00018 D5 0.00122 0.00002 0.00000 0.00064 0.00064 0.00186 D6 -3.13818 -0.00005 0.00000 -0.00246 -0.00246 -3.14064 D7 -3.13769 -0.00001 0.00000 -0.00107 -0.00107 -3.13877 D8 0.00609 -0.00007 0.00000 -0.00418 -0.00418 0.00191 D9 3.13717 0.00019 0.00000 0.00620 0.00620 -3.13981 D10 0.00381 -0.00015 0.00000 -0.00577 -0.00577 -0.00196 D11 -0.00725 0.00021 0.00000 0.00801 0.00801 0.00076 D12 -3.14061 -0.00013 0.00000 -0.00396 -0.00396 3.13861 D13 -0.00145 -0.00002 0.00000 -0.00063 -0.00063 -0.00208 D14 3.13799 0.00005 0.00000 0.00245 0.00245 3.14044 D15 3.13744 0.00001 0.00000 0.00108 0.00108 3.13853 D16 -0.00630 0.00007 0.00000 0.00417 0.00416 -0.00214 D17 -0.00379 0.00015 0.00000 0.00575 0.00575 0.00197 D18 -3.13718 -0.00019 0.00000 -0.00618 -0.00618 3.13982 D19 3.14066 0.00012 0.00000 0.00394 0.00394 -3.13858 D20 0.00727 -0.00021 0.00000 -0.00799 -0.00799 -0.00073 D21 0.00139 0.00002 0.00000 0.00066 0.00066 0.00205 D22 -3.14080 0.00002 0.00000 0.00121 0.00121 -3.13959 D23 -3.13794 -0.00005 0.00000 -0.00258 -0.00258 -3.14052 D24 0.00306 -0.00004 0.00000 -0.00203 -0.00203 0.00103 D25 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D26 3.14106 0.00000 0.00000 0.00053 0.00053 -3.14159 D27 -3.14098 0.00000 0.00000 -0.00053 -0.00053 -3.14151 D28 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D29 -0.00137 -0.00002 0.00000 -0.00066 -0.00066 -0.00203 D30 3.13792 0.00005 0.00000 0.00260 0.00260 3.14052 D31 3.14082 -0.00002 0.00000 -0.00122 -0.00122 3.13961 D32 -0.00307 0.00004 0.00000 0.00204 0.00204 -0.00103 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.004404 0.001800 NO RMS Displacement 0.001556 0.001200 NO Predicted change in Energy=-7.488935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943588 0.743929 -1.013122 2 6 0 -0.943338 -0.743567 -1.013165 3 6 0 -1.968219 -1.416221 -0.195949 4 6 0 -2.872487 -0.729242 0.527991 5 6 0 -2.872649 0.728864 0.528136 6 6 0 -1.968568 1.416191 -0.195708 7 6 0 -0.059542 1.470445 -1.716847 8 6 0 -0.058923 -1.469746 -1.716774 9 1 0 -1.956687 -2.506192 -0.206469 10 1 0 -3.627655 -1.228978 1.132503 11 1 0 -3.627901 1.228311 1.132783 12 1 0 -1.957281 2.506166 -0.206011 13 1 0 -0.048546 2.549971 -1.723661 14 1 0 0.717009 -1.038026 -2.331930 15 1 0 0.716418 1.039016 -2.332170 16 1 0 -0.047568 -2.549269 -1.723657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487496 0.000000 3 C 2.526636 1.473325 0.000000 4 C 2.875050 2.469207 1.346749 0.000000 5 C 2.469207 2.875049 2.437968 1.458106 0.000000 6 C 1.473325 2.526636 2.832412 2.437969 1.346749 7 C 1.343351 2.485581 3.780082 4.217888 3.674706 8 C 2.485581 1.343350 2.441553 3.674705 4.217886 9 H 3.498621 2.187346 1.090083 2.129712 3.441544 10 H 3.962358 3.470601 2.133911 1.088783 2.183675 11 H 3.470601 3.962357 3.393173 2.183675 1.088784 12 H 2.187346 3.498620 3.922415 3.441544 2.129712 13 H 2.137230 3.486094 4.663660 4.878301 4.045069 14 H 2.769873 2.140700 3.451940 4.599888 4.918081 15 H 2.140697 2.769867 4.218875 4.918079 4.599886 16 H 3.486095 2.137232 2.703070 4.045069 4.878300 6 7 8 9 10 6 C 0.000000 7 C 2.441554 0.000000 8 C 3.780081 2.940191 0.000000 9 H 3.922416 4.657687 2.637566 0.000000 10 H 3.393174 5.304442 4.572985 2.493242 0.000000 11 H 2.133910 4.572986 5.304440 4.305005 2.457289 12 H 1.090082 2.637566 4.657686 5.012358 4.305005 13 H 2.703069 1.079603 4.019736 5.613169 5.937015 14 H 4.218880 2.696996 1.080217 3.717761 5.560113 15 H 3.451938 1.080217 2.696989 4.922662 6.001560 16 H 4.663661 4.019738 1.079605 2.438945 4.766323 11 12 13 14 15 11 H 0.000000 12 H 2.493242 0.000000 13 H 4.766324 2.438945 0.000000 14 H 6.001563 4.922667 3.718842 0.000000 15 H 5.560111 3.717761 1.799566 2.077042 0.000000 16 H 5.937014 5.613170 5.099240 1.799563 3.718837 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620316 -0.743748 0.000996 2 6 0 0.620316 0.743748 0.000981 3 6 0 -0.690594 1.416206 0.001248 4 6 0 -1.848847 0.729053 -0.000873 5 6 0 -1.848846 -0.729053 -0.000990 6 6 0 -0.690594 -1.416207 0.001074 7 6 0 1.750365 -1.470095 -0.000177 8 6 0 1.750363 1.470096 -0.000409 9 1 0 -0.675183 2.506179 0.002360 10 1 0 -2.816243 1.228644 -0.002520 11 1 0 -2.816242 -1.228645 -0.002762 12 1 0 -0.675183 -2.506179 0.002012 13 1 0 1.763372 -2.549619 -0.001786 14 1 0 2.740619 1.038525 -0.003384 15 1 0 2.740618 -1.038518 -0.002978 16 1 0 1.763370 2.549621 -0.002032 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2186498 2.3558245 1.3602322 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6698611025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reactants\PS4615_3_DIENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872918665250E-01 A.U. after 9 cycles NFock= 8 Conv=0.72D-08 -V/T= 1.0035 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 -0.000128506 -0.000135701 0.000041432 2 6 -0.000128858 0.000135984 0.000041417 3 6 -0.000031880 -0.000064725 0.000058820 4 6 -0.000036555 -0.000064184 0.000036252 5 6 -0.000036800 0.000064323 0.000036835 6 6 -0.000031755 0.000064208 0.000058742 7 6 0.000464437 0.000229803 -0.000057641 8 6 0.000464577 -0.000231091 -0.000058821 9 1 0.000008648 0.000023032 -0.000007160 10 1 0.000014441 0.000014876 -0.000050665 11 1 0.000014491 -0.000014905 -0.000050792 12 1 0.000008573 -0.000022665 -0.000007254 13 1 -0.000113154 -0.000041777 -0.000020777 14 1 -0.000177279 0.000023417 0.000000159 15 1 -0.000177228 -0.000023011 -0.000000266 16 1 -0.000113153 0.000042415 -0.000020280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464577 RMS 0.000125005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245333 RMS 0.000062516 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.04D-06 DEPred=-7.49D-06 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 5.0454D-01 6.0305D-02 Trust test= 8.07D-01 RLast= 2.01D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01033 0.01367 0.01589 0.01769 0.01846 Eigenvalues --- 0.02027 0.02075 0.02182 0.02414 0.02799 Eigenvalues --- 0.02836 0.02836 0.04160 0.14726 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.22000 0.22425 0.24445 0.24910 Eigenvalues --- 0.25000 0.32551 0.32945 0.34062 0.34787 Eigenvalues --- 0.34799 0.34913 0.35003 0.35170 0.35849 Eigenvalues --- 0.35994 0.36006 0.36775 0.53135 0.54834 Eigenvalues --- 0.56417 0.58267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.72518963D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83753 0.16247 Iteration 1 RMS(Cart)= 0.00113108 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81096 0.00006 0.00010 -0.00002 0.00008 2.81104 R2 2.78418 0.00007 -0.00003 0.00021 0.00018 2.78436 R3 2.53857 0.00025 0.00006 0.00026 0.00032 2.53888 R4 2.78418 0.00007 -0.00003 0.00021 0.00018 2.78436 R5 2.53856 0.00025 0.00006 0.00026 0.00032 2.53888 R6 2.54499 0.00001 -0.00001 0.00004 0.00003 2.54501 R7 2.05996 -0.00002 0.00004 -0.00013 -0.00009 2.05987 R8 2.75542 0.00006 0.00006 0.00003 0.00009 2.75551 R9 2.05750 -0.00004 0.00011 -0.00029 -0.00019 2.05732 R10 2.54499 0.00001 -0.00001 0.00004 0.00003 2.54501 R11 2.05750 -0.00005 0.00011 -0.00029 -0.00019 2.05732 R12 2.05996 -0.00002 0.00004 -0.00013 -0.00008 2.05987 R13 2.04015 -0.00004 0.00009 -0.00026 -0.00017 2.03999 R14 2.04131 -0.00012 0.00030 -0.00080 -0.00050 2.04082 R15 2.04131 -0.00012 0.00030 -0.00080 -0.00050 2.04082 R16 2.04016 -0.00004 0.00009 -0.00026 -0.00017 2.03999 A1 2.04477 -0.00001 0.00000 -0.00003 -0.00003 2.04473 A2 2.14206 0.00005 -0.00003 0.00023 0.00020 2.14226 A3 2.09636 -0.00004 0.00003 -0.00019 -0.00017 2.09619 A4 2.04477 -0.00001 0.00000 -0.00003 -0.00003 2.04473 A5 2.14206 0.00005 -0.00003 0.00023 0.00020 2.14226 A6 2.09635 -0.00004 0.00003 -0.00019 -0.00016 2.09619 A7 2.13217 0.00001 -0.00001 0.00005 0.00004 2.13221 A8 2.03063 -0.00002 0.00005 -0.00017 -0.00012 2.03051 A9 2.12039 0.00001 -0.00004 0.00012 0.00008 2.12047 A10 2.10625 0.00000 0.00001 -0.00001 -0.00001 2.10624 A11 2.12944 -0.00001 -0.00002 -0.00001 -0.00002 2.12941 A12 2.04750 0.00001 0.00001 0.00002 0.00003 2.04753 A13 2.10625 0.00000 0.00001 -0.00001 -0.00001 2.10624 A14 2.04750 0.00001 0.00001 0.00002 0.00003 2.04753 A15 2.12944 -0.00001 -0.00002 -0.00001 -0.00002 2.12941 A16 2.13217 0.00001 -0.00001 0.00005 0.00004 2.13221 A17 2.03063 -0.00002 0.00005 -0.00017 -0.00012 2.03051 A18 2.12039 0.00001 -0.00004 0.00012 0.00008 2.12047 A19 2.15411 -0.00005 0.00002 -0.00030 -0.00028 2.15384 A20 2.15932 -0.00005 0.00024 -0.00069 -0.00045 2.15887 A21 1.96975 0.00010 -0.00026 0.00099 0.00073 1.97048 A22 2.15933 -0.00005 0.00024 -0.00069 -0.00045 2.15887 A23 2.15411 -0.00005 0.00002 -0.00030 -0.00028 2.15384 A24 1.96974 0.00010 -0.00026 0.00099 0.00073 1.97047 D1 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D2 -3.14042 -0.00002 0.00029 -0.00162 -0.00134 3.14143 D3 3.14076 0.00002 -0.00029 0.00162 0.00134 -3.14109 D4 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D5 0.00186 -0.00002 -0.00010 -0.00062 -0.00072 0.00114 D6 -3.14064 0.00001 0.00040 -0.00039 0.00001 -3.14063 D7 -3.13877 -0.00004 0.00017 -0.00220 -0.00202 -3.14079 D8 0.00191 -0.00001 0.00068 -0.00197 -0.00129 0.00062 D9 -3.13981 -0.00008 -0.00101 -0.00101 -0.00202 3.14136 D10 -0.00196 0.00008 0.00094 0.00056 0.00150 -0.00046 D11 0.00076 -0.00006 -0.00130 0.00066 -0.00064 0.00012 D12 3.13861 0.00010 0.00064 0.00223 0.00287 3.14149 D13 -0.00208 0.00002 0.00010 0.00062 0.00072 -0.00136 D14 3.14044 -0.00001 -0.00040 0.00039 -0.00001 3.14043 D15 3.13853 0.00004 -0.00018 0.00220 0.00202 3.14055 D16 -0.00214 0.00001 -0.00068 0.00197 0.00129 -0.00085 D17 0.00197 -0.00008 -0.00093 -0.00056 -0.00149 0.00047 D18 3.13982 0.00008 0.00100 0.00100 0.00201 -3.14135 D19 -3.13858 -0.00010 -0.00064 -0.00223 -0.00287 -3.14145 D20 -0.00073 0.00006 0.00130 -0.00066 0.00064 -0.00009 D21 0.00205 -0.00002 -0.00011 -0.00064 -0.00075 0.00130 D22 -3.13959 -0.00003 -0.00020 -0.00094 -0.00113 -3.14072 D23 -3.14052 0.00001 0.00042 -0.00040 0.00002 -3.14050 D24 0.00103 -0.00001 0.00033 -0.00070 -0.00037 0.00066 D25 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D26 -3.14159 -0.00001 -0.00009 -0.00028 -0.00037 3.14123 D27 -3.14151 0.00001 0.00009 0.00028 0.00037 -3.14114 D28 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 D29 -0.00203 0.00002 0.00011 0.00064 0.00075 -0.00128 D30 3.14052 -0.00001 -0.00042 0.00040 -0.00002 3.14050 D31 3.13961 0.00003 0.00020 0.00094 0.00113 3.14074 D32 -0.00103 0.00001 -0.00033 0.00070 0.00037 -0.00066 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002701 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-1.126311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942416 0.743950 -1.011880 2 6 0 -0.942168 -0.743589 -1.011925 3 6 0 -1.967504 -1.416244 -0.195109 4 6 0 -2.872628 -0.729265 0.527786 5 6 0 -2.872789 0.728887 0.527933 6 6 0 -1.967852 1.416213 -0.194866 7 6 0 -0.058993 1.470781 -1.716383 8 6 0 -0.058374 -1.470083 -1.716311 9 1 0 -1.955902 -2.506169 -0.205685 10 1 0 -3.628643 -1.228983 1.131074 11 1 0 -3.628889 1.228317 1.131355 12 1 0 -1.956494 2.506142 -0.205226 13 1 0 -0.049536 2.550226 -1.724307 14 1 0 0.715905 -1.038214 -2.332980 15 1 0 0.715313 1.039206 -2.333225 16 1 0 -0.048555 -2.549524 -1.724301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875178 2.469330 1.346762 0.000000 5 C 2.469330 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343520 2.485899 3.780424 4.218179 3.674889 8 C 2.485899 1.343520 2.441666 3.674889 4.218179 9 H 3.498625 2.187320 1.090037 2.129731 3.441579 10 H 3.962389 3.470619 2.133825 1.088685 2.183655 11 H 3.470619 3.962389 3.393142 2.183656 1.088685 12 H 2.187319 3.498625 3.922415 3.441579 2.129731 13 H 2.137152 3.486187 4.663682 4.878199 4.044826 14 H 2.769737 2.140373 3.451678 4.599674 4.917946 15 H 2.140372 2.769736 4.218801 4.917946 4.599673 16 H 3.486187 2.137153 2.702797 4.044827 4.878200 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637438 0.000000 10 H 3.393142 5.304634 4.573024 2.493228 0.000000 11 H 2.133825 4.573025 5.304634 4.304990 2.457300 12 H 1.090037 2.637438 4.657961 5.012311 4.304990 13 H 2.702796 1.079515 4.020326 5.613161 5.936803 14 H 4.218803 2.697354 1.079953 3.717369 5.559781 15 H 3.451678 1.079953 2.697351 4.922550 6.001333 16 H 4.663683 4.020326 1.079516 2.438452 4.765923 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 4.765922 2.438451 0.000000 14 H 6.001334 4.922552 3.719312 0.000000 15 H 5.559780 3.717369 1.799709 2.077421 0.000000 16 H 5.936804 5.613161 5.099750 1.799707 3.719310 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620397 -0.743770 -0.000025 2 6 0 0.620398 0.743769 -0.000039 3 6 0 -0.690619 1.416229 0.000619 4 6 0 -1.848888 0.729076 -0.000334 5 6 0 -1.848888 -0.729076 -0.000452 6 6 0 -0.690619 -1.416229 0.000444 7 6 0 1.750445 -1.470432 -0.000025 8 6 0 1.750445 1.470432 -0.000256 9 1 0 -0.675118 2.506155 0.001733 10 1 0 -2.816183 1.228650 -0.000647 11 1 0 -2.816184 -1.228650 -0.000889 12 1 0 -0.675118 -2.506155 0.001385 13 1 0 1.762940 -2.549875 0.000198 14 1 0 2.740352 1.038711 -0.000862 15 1 0 2.740351 -1.038710 -0.000450 16 1 0 1.762942 2.549875 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180360 2.3557492 1.3600966 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6664765596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reactants\PS4615_3_DIENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906408682E-01 A.U. after 9 cycles NFock= 8 Conv=0.64D-08 -V/T= 1.0035 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 -0.000072546 -0.000064831 0.000000756 2 6 -0.000072538 0.000064917 0.000001036 3 6 0.000014096 0.000001971 0.000030217 4 6 0.000006445 -0.000026872 -0.000016337 5 6 0.000006294 0.000026942 -0.000016198 6 6 0.000014292 -0.000002040 0.000030379 7 6 0.000087630 0.000063935 -0.000043200 8 6 0.000087794 -0.000064451 -0.000043366 9 1 0.000011688 0.000003308 0.000009270 10 1 -0.000006544 -0.000003341 -0.000005410 11 1 -0.000006508 0.000003298 -0.000005465 12 1 0.000011624 -0.000003263 0.000009207 13 1 -0.000035388 -0.000005941 0.000026894 14 1 -0.000005393 0.000032718 -0.000002417 15 1 -0.000005422 -0.000032460 -0.000002371 16 1 -0.000035523 0.000006110 0.000027005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087794 RMS 0.000034607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054538 RMS 0.000017008 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-1.13D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-03 DXNew= 5.0454D-01 2.1836D-02 Trust test= 1.09D+00 RLast= 7.28D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01033 0.01298 0.01589 0.01769 0.01973 Eigenvalues --- 0.02023 0.02075 0.02182 0.02300 0.02801 Eigenvalues --- 0.02836 0.02836 0.04250 0.13016 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16100 0.22000 0.22433 0.24445 0.24854 Eigenvalues --- 0.25000 0.32552 0.34062 0.34350 0.34787 Eigenvalues --- 0.34831 0.34913 0.35061 0.35182 0.35849 Eigenvalues --- 0.36006 0.36017 0.36736 0.53135 0.54917 Eigenvalues --- 0.56417 0.56756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.15745289D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11604 -0.10224 -0.01381 Iteration 1 RMS(Cart)= 0.00045312 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81104 -0.00004 0.00000 -0.00014 -0.00014 2.81091 R2 2.78436 -0.00001 0.00002 -0.00002 0.00000 2.78437 R3 2.53888 0.00005 0.00003 0.00011 0.00014 2.53902 R4 2.78436 -0.00001 0.00002 -0.00002 0.00000 2.78437 R5 2.53888 0.00005 0.00003 0.00011 0.00014 2.53902 R6 2.54501 -0.00002 0.00000 -0.00003 -0.00002 2.54499 R7 2.05987 0.00000 -0.00001 -0.00002 -0.00003 2.05984 R8 2.75551 0.00002 0.00001 0.00007 0.00007 2.75558 R9 2.05732 0.00000 -0.00003 0.00000 -0.00003 2.05728 R10 2.54501 -0.00002 0.00000 -0.00003 -0.00002 2.54499 R11 2.05732 0.00000 -0.00003 0.00000 -0.00003 2.05728 R12 2.05987 0.00000 -0.00001 -0.00002 -0.00003 2.05984 R13 2.03999 -0.00001 -0.00003 -0.00003 -0.00006 2.03993 R14 2.04082 0.00001 -0.00008 0.00000 -0.00009 2.04073 R15 2.04082 0.00001 -0.00008 0.00000 -0.00009 2.04073 R16 2.03999 -0.00001 -0.00003 -0.00003 -0.00006 2.03993 A1 2.04473 0.00001 0.00000 0.00002 0.00002 2.04475 A2 2.14226 0.00000 0.00003 0.00003 0.00005 2.14232 A3 2.09619 -0.00001 -0.00002 -0.00005 -0.00007 2.09612 A4 2.04473 0.00001 0.00000 0.00002 0.00002 2.04475 A5 2.14226 0.00000 0.00003 0.00003 0.00005 2.14232 A6 2.09619 -0.00001 -0.00002 -0.00005 -0.00007 2.09612 A7 2.13221 0.00000 0.00001 -0.00001 0.00000 2.13221 A8 2.03051 0.00000 -0.00002 -0.00003 -0.00005 2.03047 A9 2.12047 0.00000 0.00001 0.00003 0.00005 2.12051 A10 2.10624 0.00000 0.00000 -0.00002 -0.00002 2.10623 A11 2.12941 0.00000 0.00000 -0.00001 -0.00001 2.12940 A12 2.04753 0.00000 0.00000 0.00002 0.00003 2.04756 A13 2.10624 0.00000 0.00000 -0.00002 -0.00002 2.10623 A14 2.04753 0.00000 0.00000 0.00002 0.00003 2.04756 A15 2.12941 0.00000 0.00000 -0.00001 -0.00001 2.12940 A16 2.13221 0.00000 0.00001 -0.00001 0.00000 2.13221 A17 2.03051 0.00000 -0.00002 -0.00003 -0.00005 2.03047 A18 2.12047 0.00000 0.00001 0.00003 0.00005 2.12051 A19 2.15384 -0.00004 -0.00003 -0.00028 -0.00032 2.15352 A20 2.15887 -0.00001 -0.00007 -0.00011 -0.00019 2.15869 A21 1.97048 0.00005 0.00011 0.00040 0.00050 1.97098 A22 2.15887 -0.00001 -0.00007 -0.00011 -0.00019 2.15869 A23 2.15384 -0.00004 -0.00003 -0.00028 -0.00032 2.15352 A24 1.97047 0.00005 0.00011 0.00040 0.00050 1.97098 D1 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D2 3.14143 0.00001 -0.00018 0.00070 0.00052 -3.14124 D3 -3.14109 -0.00001 0.00018 -0.00070 -0.00052 3.14157 D4 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D5 0.00114 -0.00002 -0.00007 -0.00096 -0.00104 0.00010 D6 -3.14063 -0.00001 -0.00003 -0.00065 -0.00069 -3.14132 D7 -3.14079 0.00000 -0.00025 -0.00028 -0.00053 -3.14132 D8 0.00062 0.00000 -0.00021 0.00003 -0.00018 0.00044 D9 3.14136 0.00001 -0.00015 0.00043 0.00028 -3.14155 D10 -0.00046 0.00001 0.00009 0.00049 0.00058 0.00012 D11 0.00012 -0.00001 0.00004 -0.00029 -0.00026 -0.00014 D12 3.14149 0.00000 0.00028 -0.00024 0.00004 3.14153 D13 -0.00136 0.00002 0.00008 0.00096 0.00103 -0.00032 D14 3.14043 0.00001 0.00003 0.00066 0.00069 3.14112 D15 3.14055 0.00000 0.00025 0.00028 0.00053 3.14108 D16 -0.00085 0.00000 0.00021 -0.00002 0.00018 -0.00066 D17 0.00047 -0.00001 -0.00009 -0.00048 -0.00058 -0.00011 D18 -3.14135 -0.00001 0.00015 -0.00043 -0.00028 3.14155 D19 -3.14145 0.00000 -0.00028 0.00023 -0.00004 -3.14149 D20 -0.00009 0.00001 -0.00004 0.00029 0.00026 0.00017 D21 0.00130 -0.00002 -0.00008 -0.00099 -0.00107 0.00023 D22 -3.14072 -0.00001 -0.00011 -0.00056 -0.00067 -3.14140 D23 -3.14050 -0.00001 -0.00003 -0.00067 -0.00071 -3.14121 D24 0.00066 -0.00001 -0.00007 -0.00024 -0.00031 0.00035 D25 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D26 3.14123 0.00000 -0.00004 0.00041 0.00038 -3.14158 D27 -3.14114 0.00000 0.00004 -0.00041 -0.00038 -3.14151 D28 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D29 -0.00128 0.00002 0.00008 0.00099 0.00107 -0.00021 D30 3.14050 0.00001 0.00003 0.00067 0.00070 3.14120 D31 3.14074 0.00001 0.00011 0.00056 0.00068 3.14142 D32 -0.00066 0.00001 0.00007 0.00024 0.00031 -0.00035 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-1.341539D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3435 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3435 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.3468 -DE/DX = 0.0 ! ! R7 R(3,9) 1.09 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0887 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,12) 1.09 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0795 -DE/DX = 0.0 ! ! R14 R(7,15) 1.08 -DE/DX = 0.0 ! ! R15 R(8,14) 1.08 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1546 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7425 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1028 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1546 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7425 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1029 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1665 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3398 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4937 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6789 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0063 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3148 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6789 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3148 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0063 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1664 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3398 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4937 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.4057 -DE/DX = 0.0 ! ! A20 A(1,7,15) 123.6943 -DE/DX = 0.0 ! ! A21 A(13,7,15) 112.9 -DE/DX = 0.0001 ! ! A22 A(2,8,14) 123.6944 -DE/DX = 0.0 ! ! A23 A(2,8,16) 123.4058 -DE/DX = 0.0 ! ! A24 A(14,8,16) 112.8998 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0088 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0095 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0287 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0104 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0653 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9451 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9541 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0356 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) -180.0136 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -0.0265 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 0.0069 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) 179.994 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0777 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 179.9336 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 179.9401 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.0486 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) 0.0271 -DE/DX = 0.0 ! ! D18 D(1,2,8,16) 180.0137 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -179.9917 -DE/DX = 0.0 ! ! D20 D(3,2,8,16) -0.0052 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0744 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.9502 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9375 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.038 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0027 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -180.0209 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -179.9739 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0026 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0735 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9374 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) 179.9512 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942416 0.743950 -1.011880 2 6 0 -0.942168 -0.743589 -1.011925 3 6 0 -1.967504 -1.416244 -0.195109 4 6 0 -2.872628 -0.729265 0.527786 5 6 0 -2.872789 0.728887 0.527933 6 6 0 -1.967852 1.416213 -0.194866 7 6 0 -0.058993 1.470781 -1.716383 8 6 0 -0.058374 -1.470083 -1.716311 9 1 0 -1.955902 -2.506169 -0.205685 10 1 0 -3.628643 -1.228983 1.131074 11 1 0 -3.628889 1.228317 1.131355 12 1 0 -1.956494 2.506142 -0.205226 13 1 0 -0.049536 2.550226 -1.724307 14 1 0 0.715905 -1.038214 -2.332980 15 1 0 0.715313 1.039206 -2.333225 16 1 0 -0.048555 -2.549524 -1.724301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875178 2.469330 1.346762 0.000000 5 C 2.469330 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343520 2.485899 3.780424 4.218179 3.674889 8 C 2.485899 1.343520 2.441666 3.674889 4.218179 9 H 3.498625 2.187320 1.090037 2.129731 3.441579 10 H 3.962389 3.470619 2.133825 1.088685 2.183655 11 H 3.470619 3.962389 3.393142 2.183656 1.088685 12 H 2.187319 3.498625 3.922415 3.441579 2.129731 13 H 2.137152 3.486187 4.663682 4.878199 4.044826 14 H 2.769737 2.140373 3.451678 4.599674 4.917946 15 H 2.140372 2.769736 4.218801 4.917946 4.599673 16 H 3.486187 2.137153 2.702797 4.044827 4.878200 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637438 0.000000 10 H 3.393142 5.304634 4.573024 2.493228 0.000000 11 H 2.133825 4.573025 5.304634 4.304990 2.457300 12 H 1.090037 2.637438 4.657961 5.012311 4.304990 13 H 2.702796 1.079515 4.020326 5.613161 5.936803 14 H 4.218803 2.697354 1.079953 3.717369 5.559781 15 H 3.451678 1.079953 2.697351 4.922550 6.001333 16 H 4.663683 4.020326 1.079516 2.438452 4.765923 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 4.765922 2.438451 0.000000 14 H 6.001334 4.922552 3.719312 0.000000 15 H 5.559780 3.717369 1.799709 2.077421 0.000000 16 H 5.936804 5.613161 5.099750 1.799707 3.719310 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620397 -0.743770 -0.000025 2 6 0 0.620398 0.743769 -0.000039 3 6 0 -0.690619 1.416229 0.000619 4 6 0 -1.848888 0.729076 -0.000334 5 6 0 -1.848888 -0.729076 -0.000452 6 6 0 -0.690619 -1.416229 0.000444 7 6 0 1.750445 -1.470432 -0.000025 8 6 0 1.750445 1.470432 -0.000256 9 1 0 -0.675118 2.506155 0.001733 10 1 0 -2.816183 1.228650 -0.000647 11 1 0 -2.816184 -1.228650 -0.000889 12 1 0 -0.675118 -2.506155 0.001385 13 1 0 1.762940 -2.549875 0.000198 14 1 0 2.740352 1.038711 -0.000862 15 1 0 2.740351 -1.038710 -0.000450 16 1 0 1.762942 2.549875 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180360 2.3557492 1.3600966 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 Alpha occ. eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 Alpha occ. eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 Alpha occ. eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04230 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17106 0.19249 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21489 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22522 0.22716 0.23028 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 1 1 C 1S 0.39199 -0.30080 -0.30433 0.14476 -0.16614 2 1PX -0.05116 -0.18270 0.00275 0.16521 0.24530 3 1PY 0.04421 -0.01644 0.20405 -0.09604 -0.06973 4 1PZ 0.00003 0.00000 -0.00003 0.00000 -0.00008 5 2 C 1S 0.39199 -0.30080 0.30433 -0.14476 -0.16614 6 1PX -0.05116 -0.18270 -0.00275 -0.16521 0.24530 7 1PY -0.04421 0.01644 0.20405 -0.09604 0.06973 8 1PZ 0.00003 0.00002 0.00002 0.00004 -0.00011 9 3 C 1S 0.35013 0.13723 0.37810 0.28296 -0.21155 10 1PX 0.00344 -0.17977 0.03911 -0.19293 -0.15748 11 1PY -0.11790 -0.05534 -0.00094 -0.01403 0.01199 12 1PZ -0.00010 -0.00005 -0.00006 -0.00005 -0.00003 13 4 C 1S 0.33429 0.36961 0.17344 0.28917 0.28443 14 1PX 0.11560 0.02839 0.08438 0.07219 -0.19075 15 1PY -0.04674 -0.06063 0.11961 0.18981 -0.12394 16 1PZ 0.00007 0.00005 0.00007 0.00010 -0.00010 17 5 C 1S 0.33429 0.36961 -0.17344 -0.28917 0.28443 18 1PX 0.11560 0.02839 -0.08438 -0.07219 -0.19075 19 1PY 0.04674 0.06063 0.11961 0.18981 0.12394 20 1PZ 0.00008 0.00006 -0.00006 -0.00008 -0.00008 21 6 C 1S 0.35013 0.13723 -0.37810 -0.28296 -0.21155 22 1PX 0.00344 -0.17977 -0.03912 0.19293 -0.15748 23 1PY 0.11790 0.05534 -0.00094 -0.01403 -0.01199 24 1PZ -0.00008 -0.00006 0.00005 0.00007 -0.00004 25 7 C 1S 0.18955 -0.33458 -0.30698 0.34884 0.29554 26 1PX -0.08809 0.06596 0.11074 -0.03690 0.10980 27 1PY 0.06204 -0.08584 -0.00853 0.00931 -0.00965 28 1PZ 0.00000 0.00001 -0.00001 0.00000 -0.00004 29 8 C 1S 0.18955 -0.33458 0.30698 -0.34884 0.29554 30 1PX -0.08809 0.06596 -0.11074 0.03690 0.10980 31 1PY -0.06204 0.08584 -0.00853 0.00931 0.00965 32 1PZ 0.00002 -0.00001 0.00003 0.00000 -0.00006 33 9 H 1S 0.10972 0.03187 0.17482 0.11646 -0.08730 34 10 H 1S 0.09872 0.14314 0.06984 0.14222 0.19344 35 11 H 1S 0.09872 0.14314 -0.06984 -0.14222 0.19344 36 12 H 1S 0.10972 0.03187 -0.17482 -0.11646 -0.08730 37 13 H 1S 0.06309 -0.11399 -0.13958 0.15522 0.14326 38 14 H 1S 0.06830 -0.14965 0.09083 -0.13844 0.19991 39 15 H 1S 0.06830 -0.14965 -0.09083 0.13844 0.19991 40 16 H 1S 0.06309 -0.11399 0.13958 -0.15522 0.14326 6 7 8 9 10 O O O O O Eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 1 1 C 1S 0.22572 -0.19674 -0.09977 -0.02534 -0.21247 2 1PX 0.03484 0.16367 -0.13664 0.17011 -0.14849 3 1PY 0.30883 0.11171 0.08520 0.25913 0.08047 4 1PZ -0.00007 -0.00007 -0.00007 -0.00010 0.00007 5 2 C 1S 0.22572 0.19674 -0.09977 -0.02535 0.21247 6 1PX 0.03484 -0.16367 -0.13664 0.17011 0.14850 7 1PY -0.30883 0.11171 -0.08520 -0.25913 0.08047 8 1PZ -0.00007 0.00012 -0.00007 -0.00011 -0.00015 9 3 C 1S -0.27469 0.14270 -0.00852 0.07175 -0.17408 10 1PX 0.03766 0.28508 -0.06660 -0.28404 -0.02434 11 1PY -0.20848 0.01811 -0.28324 0.09935 -0.21986 12 1PZ -0.00013 0.00009 -0.00021 0.00010 -0.00036 13 4 C 1S 0.09115 -0.23900 -0.02955 -0.02953 0.18604 14 1PX -0.10726 0.08582 0.35381 0.11238 -0.14409 15 1PY -0.20441 -0.14436 -0.13961 0.30649 0.08106 16 1PZ -0.00015 -0.00001 0.00011 0.00026 -0.00015 17 5 C 1S 0.09116 0.23900 -0.02955 -0.02953 -0.18604 18 1PX -0.10726 -0.08582 0.35381 0.11238 0.14410 19 1PY 0.20441 -0.14436 0.13960 -0.30649 0.08106 20 1PZ -0.00012 -0.00002 0.00014 0.00021 0.00016 21 6 C 1S -0.27469 -0.14270 -0.00852 0.07175 0.17408 22 1PX 0.03765 -0.28508 -0.06660 -0.28404 0.02434 23 1PY 0.20848 0.01811 0.28324 -0.09935 -0.21986 24 1PZ -0.00011 -0.00009 -0.00018 0.00005 0.00031 25 7 C 1S -0.17154 0.25634 0.08899 -0.03319 0.03282 26 1PX -0.05843 0.21615 0.26024 0.18565 0.26363 27 1PY 0.17952 -0.06777 -0.09446 0.29039 -0.24921 28 1PZ -0.00003 -0.00004 -0.00007 -0.00012 0.00004 29 8 C 1S -0.17154 -0.25634 0.08899 -0.03319 -0.03282 30 1PX -0.05843 -0.21615 0.26024 0.18565 -0.26363 31 1PY -0.17952 -0.06777 0.09446 -0.29039 -0.24921 32 1PZ -0.00001 0.00009 -0.00013 -0.00013 -0.00001 33 9 H 1S -0.25024 0.07863 -0.18665 0.09015 -0.24457 34 10 H 1S 0.04314 -0.19634 -0.26433 0.01020 0.20810 35 11 H 1S 0.04314 0.19634 -0.26433 0.01020 -0.20810 36 12 H 1S -0.25024 -0.07863 -0.18665 0.09015 0.24457 37 13 H 1S -0.18708 0.16685 0.10412 -0.19941 0.19282 38 14 H 1S -0.07733 -0.21248 0.18365 0.17959 -0.11031 39 15 H 1S -0.07733 0.21248 0.18365 0.17959 0.11031 40 16 H 1S -0.18708 -0.16685 0.10412 -0.19941 -0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 1 1 C 1S 0.04429 0.05563 0.00969 -0.00042 0.06539 2 1PX -0.17420 -0.31502 0.15117 0.00019 0.01678 3 1PY 0.01934 0.23695 0.04279 -0.00067 0.17628 4 1PZ -0.00008 0.00024 0.00008 0.41188 0.00222 5 2 C 1S -0.04429 0.05563 -0.00969 -0.00037 0.06539 6 1PX 0.17421 -0.31502 -0.15117 0.00026 0.01678 7 1PY 0.01934 -0.23694 0.04279 0.00066 -0.17628 8 1PZ 0.00009 0.00029 0.00015 0.41188 0.00220 9 3 C 1S -0.06593 0.02589 -0.07050 0.00035 -0.07025 10 1PX 0.03286 0.20798 0.10487 0.00087 -0.19895 11 1PY 0.45489 0.05474 -0.10535 0.00076 -0.16518 12 1PZ 0.00054 0.00024 -0.00012 0.36466 0.00173 13 4 C 1S -0.02987 -0.05118 0.06317 0.00009 -0.01584 14 1PX -0.30923 -0.28033 -0.13740 -0.00007 0.01294 15 1PY 0.02596 0.07388 0.01609 -0.00257 0.39488 16 1PZ -0.00003 -0.00006 -0.00009 0.35647 0.00208 17 5 C 1S 0.02987 -0.05118 -0.06317 0.00010 -0.01584 18 1PX 0.30923 -0.28033 0.13740 -0.00011 0.01295 19 1PY 0.02596 -0.07388 0.01609 0.00252 -0.39488 20 1PZ 0.00009 -0.00009 0.00023 0.35647 0.00202 21 6 C 1S 0.06593 0.02589 0.07050 0.00032 -0.07025 22 1PX -0.03286 0.20798 -0.10486 0.00084 -0.19896 23 1PY 0.45489 -0.05474 -0.10535 -0.00084 0.16518 24 1PZ -0.00044 0.00021 0.00024 0.36466 0.00175 25 7 C 1S 0.02306 -0.02348 0.03968 -0.00014 0.02882 26 1PX 0.14689 0.33686 0.17542 0.00058 -0.13752 27 1PY -0.02969 -0.12027 0.45636 0.00138 -0.29344 28 1PZ -0.00010 0.00008 -0.00009 0.26513 0.00159 29 8 C 1S -0.02306 -0.02348 -0.03968 -0.00011 0.02882 30 1PX -0.14690 0.33686 -0.17542 0.00077 -0.13752 31 1PY -0.02969 0.12027 0.45635 -0.00161 0.29344 32 1PZ 0.00015 0.00001 0.00025 0.26513 0.00159 33 9 H 1S 0.29614 0.06035 -0.10451 0.00103 -0.16446 34 10 H 1S 0.19257 0.18441 0.13454 -0.00088 0.12227 35 11 H 1S -0.19258 0.18441 -0.13454 -0.00087 0.12227 36 12 H 1S -0.29614 0.06035 0.10451 0.00105 -0.16446 37 13 H 1S 0.02611 0.08298 -0.30740 -0.00104 0.23301 38 14 H 1S -0.09652 0.18686 -0.24678 0.00091 -0.18455 39 15 H 1S 0.09652 0.18686 0.24678 0.00074 -0.18455 40 16 H 1S -0.02611 0.08298 0.30740 -0.00120 0.23301 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 1 1 C 1S -0.06397 0.02320 0.00005 -0.00008 -0.00008 2 1PX 0.29196 0.12197 -0.00022 0.00000 0.00009 3 1PY 0.01287 0.37178 -0.00041 -0.00011 0.00002 4 1PZ -0.00007 -0.00084 -0.36020 -0.34974 0.23235 5 2 C 1S 0.06397 0.02320 0.00005 0.00007 0.00007 6 1PX -0.29196 0.12197 -0.00031 0.00002 -0.00012 7 1PY 0.01287 -0.37178 0.00041 0.00000 0.00003 8 1PZ 0.00006 -0.00075 -0.36020 0.34973 -0.23235 9 3 C 1S 0.02342 -0.02988 0.00003 0.00002 0.00001 10 1PX 0.34205 -0.11538 0.00013 0.00001 -0.00005 11 1PY -0.04995 0.29123 -0.00046 -0.00067 -0.00038 12 1PZ -0.00014 0.00026 0.22556 0.43015 0.36644 13 4 C 1S 0.02576 0.01979 -0.00011 0.00009 0.00001 14 1PX -0.29235 0.06094 -0.00038 -0.00016 -0.00025 15 1PY -0.00807 -0.28084 0.00011 -0.00005 -0.00013 16 1PZ -0.00033 0.00002 0.44476 0.26134 0.32267 17 5 C 1S -0.02576 0.01979 -0.00010 -0.00009 -0.00001 18 1PX 0.29235 0.06094 -0.00038 0.00017 0.00025 19 1PY -0.00807 0.28084 -0.00019 -0.00008 -0.00007 20 1PZ 0.00024 0.00001 0.44477 -0.26133 -0.32267 21 6 C 1S -0.02342 -0.02988 0.00001 -0.00001 -0.00002 22 1PX -0.34205 -0.11538 0.00009 0.00005 0.00006 23 1PY -0.04995 -0.29123 0.00042 -0.00051 -0.00034 24 1PZ 0.00003 0.00009 0.22557 -0.43014 -0.36644 25 7 C 1S 0.03693 -0.02482 0.00002 -0.00004 0.00003 26 1PX -0.30505 -0.02264 -0.00008 -0.00007 0.00011 27 1PY -0.06954 -0.20305 0.00006 -0.00008 0.00016 28 1PZ 0.00009 -0.00055 -0.34865 -0.35266 0.45565 29 8 C 1S -0.03693 -0.02482 0.00001 0.00005 -0.00002 30 1PX 0.30505 -0.02265 -0.00014 0.00013 -0.00021 31 1PY -0.06954 0.20305 -0.00004 -0.00011 0.00014 32 1PZ -0.00020 -0.00046 -0.34866 0.35265 -0.45565 33 9 H 1S -0.02505 0.24147 -0.00021 -0.00021 -0.00002 34 10 H 1S 0.23251 -0.14928 0.00018 0.00012 0.00009 35 11 H 1S -0.23251 -0.14928 0.00017 -0.00008 -0.00009 36 12 H 1S 0.02506 0.24147 -0.00022 0.00013 0.00003 37 13 H 1S 0.07548 0.16747 -0.00012 -0.00001 -0.00004 38 14 H 1S 0.21125 -0.11560 0.00009 0.00001 -0.00001 39 15 H 1S -0.21125 -0.11560 0.00010 0.00000 0.00001 40 16 H 1S -0.07548 0.16747 -0.00011 -0.00001 0.00003 21 22 23 24 25 V V V V V Eigenvalues -- -0.02501 0.04201 0.04230 0.09831 0.14374 1 1 C 1S 0.00007 -0.00005 0.00009 -0.00012 0.11723 2 1PX -0.00010 -0.00005 -0.00016 -0.00003 0.11658 3 1PY -0.00002 -0.00009 -0.00013 -0.00029 0.49754 4 1PZ -0.24646 -0.37400 -0.35488 0.44470 0.00018 5 2 C 1S 0.00006 -0.00005 -0.00009 0.00012 -0.11723 6 1PX -0.00014 -0.00010 0.00023 -0.00009 -0.11659 7 1PY 0.00003 0.00006 -0.00011 -0.00029 0.49754 8 1PZ -0.24646 -0.37397 0.35490 -0.44470 -0.00019 9 3 C 1S -0.00001 0.00005 0.00003 0.00003 -0.06716 10 1PX 0.00007 -0.00004 0.00005 -0.00005 -0.08123 11 1PY 0.00037 -0.00047 -0.00027 -0.00045 0.18323 12 1PZ -0.36683 0.42612 0.24832 0.34501 0.00055 13 4 C 1S -0.00002 -0.00005 0.00013 0.00010 -0.08001 14 1PX -0.00019 0.00010 0.00029 0.00011 0.02051 15 1PY -0.00018 0.00011 0.00007 -0.00022 0.29149 16 1PZ 0.33208 -0.25463 -0.46479 -0.33399 -0.00023 17 5 C 1S -0.00001 -0.00005 -0.00012 -0.00012 0.08001 18 1PX -0.00020 0.00012 -0.00030 -0.00015 -0.02051 19 1PY 0.00012 -0.00008 -0.00001 -0.00026 0.29149 20 1PZ 0.33208 -0.25461 0.46480 0.33399 0.00027 21 6 C 1S -0.00003 0.00003 -0.00002 -0.00005 0.06716 22 1PX 0.00008 -0.00008 -0.00002 0.00002 0.08123 23 1PY -0.00032 0.00039 -0.00022 -0.00040 0.18322 24 1PZ -0.36683 0.42611 -0.24834 -0.34501 -0.00049 25 7 C 1S -0.00001 0.00007 -0.00002 -0.00002 0.01461 26 1PX 0.00014 0.00003 0.00013 -0.00007 -0.01437 27 1PY 0.00010 0.00012 0.00005 -0.00011 0.10421 28 1PZ 0.44092 0.33725 0.31040 -0.26770 -0.00017 29 8 C 1S -0.00001 0.00006 0.00002 0.00005 -0.01461 30 1PX 0.00024 0.00010 -0.00018 0.00008 0.01437 31 1PY -0.00009 -0.00011 0.00005 -0.00012 0.10421 32 1PZ 0.44092 0.33723 -0.31042 0.26770 0.00018 33 9 H 1S 0.00000 0.00008 0.00003 0.00025 -0.19875 34 10 H 1S -0.00007 0.00010 -0.00001 0.00005 -0.07608 35 11 H 1S -0.00006 0.00009 0.00001 -0.00007 0.07608 36 12 H 1S 0.00000 0.00006 -0.00005 -0.00023 0.19875 37 13 H 1S 0.00000 -0.00001 -0.00001 -0.00009 0.15375 38 14 H 1S 0.00001 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0.00020 -0.00016 17 5 C 1S -0.00993 -0.18148 0.15370 0.17685 0.34100 18 1PX 0.12788 -0.03523 -0.12016 0.35734 0.15429 19 1PY -0.01621 -0.36624 0.37423 -0.11150 -0.03259 20 1PZ 0.00015 -0.00010 -0.00012 0.00021 0.00016 21 6 C 1S 0.17195 -0.11860 -0.15495 -0.27694 -0.21004 22 1PX 0.39285 -0.16435 -0.36031 0.15772 0.21180 23 1PY 0.15109 -0.12382 -0.02850 -0.28526 -0.10632 24 1PZ -0.00011 0.00015 -0.00011 0.00032 0.00013 25 7 C 1S -0.05395 -0.06423 -0.03827 -0.12445 -0.16853 26 1PX 0.15187 0.03535 -0.01828 0.07694 0.26106 27 1PY -0.01321 0.01898 -0.05304 -0.17316 -0.14067 28 1PZ -0.00006 -0.00003 -0.00002 0.00005 -0.00001 29 8 C 1S -0.05395 0.06423 0.03827 -0.12445 0.16853 30 1PX 0.15187 -0.03535 0.01828 0.07694 -0.26105 31 1PY 0.01321 0.01898 -0.05304 0.17316 -0.14066 32 1PZ -0.00006 0.00003 0.00001 0.00005 0.00006 33 9 H 1S 0.00561 0.03605 -0.13245 -0.06874 -0.06648 34 10 H 1S 0.16746 0.07660 0.07820 0.13025 0.15822 35 11 H 1S 0.16746 -0.07660 -0.07820 0.13025 -0.15824 36 12 H 1S 0.00561 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0.33585 -0.30947 0.01551 0.05907 -0.21633 35 11 H 1S 0.33584 0.30947 0.01550 0.05908 0.21633 36 12 H 1S 0.24084 -0.02317 0.35612 -0.26506 0.31043 37 13 H 1S 0.05251 -0.06925 -0.24916 -0.19757 -0.21190 38 14 H 1S 0.08077 0.11755 0.15124 0.34551 -0.24115 39 15 H 1S 0.08076 -0.11755 0.15124 0.34550 0.24116 40 16 H 1S 0.05251 0.06925 -0.24917 -0.19758 0.21189 36 37 38 39 40 V V V V V Eigenvalues -- 0.22522 0.22716 0.23028 0.23122 0.24285 1 1 C 1S 0.09659 -0.03242 0.08530 -0.14617 -0.00812 2 1PX -0.03149 0.10882 0.09634 -0.10383 -0.20761 3 1PY -0.05739 -0.05364 0.23305 0.14361 0.06728 4 1PZ 0.00004 0.00002 -0.00007 -0.00003 0.00004 5 2 C 1S 0.09659 0.03242 -0.08529 -0.14618 0.00812 6 1PX -0.03149 -0.10882 -0.09633 -0.10383 0.20761 7 1PY 0.05739 -0.05364 0.23306 -0.14360 0.06728 8 1PZ 0.00005 -0.00001 0.00008 0.00000 -0.00006 9 3 C 1S 0.11360 -0.02167 -0.19981 -0.08226 0.10511 10 1PX -0.19638 0.05016 -0.01990 0.17369 -0.01001 11 1PY 0.09197 0.33529 -0.13892 0.00889 -0.08480 12 1PZ 0.00002 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0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99461 17 5 C 1S 0.00000 1.10713 18 1PX 0.00000 0.00000 1.04554 19 1PY 0.00000 0.00000 0.00000 0.99087 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99461 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 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0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07584 27 1PY 0.00000 1.11886 28 1PZ 0.00000 0.00000 1.04769 29 8 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07584 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11886 32 1PZ 0.00000 1.04769 33 9 H 1S 0.00000 0.00000 0.84926 34 10 H 1S 0.00000 0.00000 0.00000 0.85387 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84926 37 13 H 1S 0.00000 0.84359 38 14 H 1S 0.00000 0.00000 0.84180 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94793 3 1PY 0.94899 4 1PZ 0.95138 5 2 C 1S 1.08953 6 1PX 0.94793 7 1PY 0.94899 8 1PZ 0.95138 9 3 C 1S 1.11381 10 1PX 0.97900 11 1PY 1.07029 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04554 15 1PY 0.99087 16 1PZ 0.99461 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99087 20 1PZ 0.99461 21 6 C 1S 1.11381 22 1PX 0.97900 23 1PY 1.07029 24 1PZ 1.00633 25 7 C 1S 1.12369 26 1PX 1.07584 27 1PY 1.11886 28 1PZ 1.04769 29 8 C 1S 1.12369 30 1PX 1.07584 31 1PY 1.11886 32 1PZ 1.04769 33 9 H 1S 0.84926 34 10 H 1S 0.85387 35 11 H 1S 0.85387 36 12 H 1S 0.84926 37 13 H 1S 0.84359 38 14 H 1S 0.84180 39 15 H 1S 0.84180 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169424 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366073 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366073 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853873 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849263 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843591 0.000000 0.000000 0.000000 14 H 0.000000 0.841800 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C 0.062175 2 C 0.062175 3 C -0.169424 4 C -0.138151 5 C -0.138151 6 C -0.169424 7 C -0.366073 8 C -0.366073 9 H 0.150737 10 H 0.146127 11 H 0.146127 12 H 0.150737 13 H 0.156409 14 H 0.158200 15 H 0.158200 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062175 2 C 0.062175 3 C -0.018686 4 C 0.007976 5 C 0.007976 6 C -0.018686 7 C -0.051464 8 C -0.051465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2462 Y= 0.0000 Z= 0.0002 Tot= 0.2462 N-N= 1.866664765596D+02 E-N=-3.231299796583D+02 KE=-2.480825570960D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086319 -1.081322 2 O -1.009424 -1.000135 3 O -0.986891 -0.982684 4 O -0.899559 -0.888593 5 O -0.832946 -0.832224 6 O -0.764115 -0.752317 7 O -0.716590 -0.712492 8 O -0.625641 -0.604300 9 O -0.602175 -0.556546 10 O -0.589354 -0.589840 11 O -0.524619 -0.505931 12 O -0.520473 -0.476473 13 O -0.503303 -0.506205 14 O -0.489485 -0.472686 15 O -0.483785 -0.468007 16 O -0.445080 -0.422635 17 O -0.423323 -0.419219 18 O -0.396358 -0.399904 19 O -0.394921 -0.395016 20 O -0.315706 -0.337598 21 V -0.025015 -0.291013 22 V 0.042011 -0.252201 23 V 0.042298 -0.247876 24 V 0.098307 -0.215643 25 V 0.143739 -0.196709 26 V 0.146440 -0.192318 27 V 0.157599 -0.207698 28 V 0.171055 -0.177246 29 V 0.192485 -0.180390 30 V 0.200496 -0.188902 31 V 0.201372 -0.206661 32 V 0.214892 -0.188813 33 V 0.217909 -0.200691 34 V 0.220566 -0.217492 35 V 0.222256 -0.214199 36 V 0.225215 -0.215709 37 V 0.227157 -0.182080 38 V 0.230277 -0.198171 39 V 0.231221 -0.221409 40 V 0.242853 -0.220060 Total kinetic energy from orbitals=-2.480825570960D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C8H8|PS4615|19-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-0.9424164034,0.7439499933,- 1.0118798018|C,-0.9421678023,-0.7435891155,-1.0119245842|C,-1.96750366 61,-1.4162442854,-0.195108783|C,-2.8726275129,-0.7292645596,0.52778624 83|C,-2.8727892856,0.7288873073,0.5279325489|C,-1.9678517781,1.4162133 664,-0.1948664672|C,-0.0589925873,1.4707812172,-1.7163827181|C,-0.0583 736888,-1.4700825639,-1.7163110035|H,-1.9559021535,-2.5061685899,-0.20 56845853|H,-3.628642725,-1.2289832562,1.1310741385|H,-3.6288886139,1.2 283171321,1.1313545602|H,-1.9564943288,2.5061422268,-0.2052258337|H,-0 .0495360615,2.5502257981,-1.7243073058|H,0.7159050496,-1.0382142351,-2 .3329801649|H,0.7153126974,1.0392064596,-2.3332246406|H,-0.0485551398, -2.5495238952,-1.7243006077||Version=EM64W-G09RevD.01|State=1-A|HF=0.0 872906|RMSD=6.378e-009|RMSF=3.461e-005|Dipole=-0.0757935,-0.0000152,0. 0603259|PG=C01 [X(C8H8)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:35:21 2018. 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reactants\PS4615_3_DIENE_MIN_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9424164034,0.7439499933,-1.0118798018 C,0,-0.9421678023,-0.7435891155,-1.0119245842 C,0,-1.9675036661,-1.4162442854,-0.195108783 C,0,-2.8726275129,-0.7292645596,0.5277862483 C,0,-2.8727892856,0.7288873073,0.5279325489 C,0,-1.9678517781,1.4162133664,-0.1948664672 C,0,-0.0589925873,1.4707812172,-1.7163827181 C,0,-0.0583736888,-1.4700825639,-1.7163110035 H,0,-1.9559021535,-2.5061685899,-0.2056845853 H,0,-3.628642725,-1.2289832562,1.1310741385 H,0,-3.6288886139,1.2283171321,1.1313545602 H,0,-1.9564943288,2.5061422268,-0.2052258337 H,0,-0.0495360615,2.5502257981,-1.7243073058 H,0,0.7159050496,-1.0382142351,-2.3329801649 H,0,0.7153126974,1.0392064596,-2.3332246406 H,0,-0.0485551398,-2.5495238952,-1.7243006077 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3435 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3468 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.09 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.08 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1546 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7425 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1028 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1546 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.7425 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1029 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1665 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.3398 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4937 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6789 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0063 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.3148 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6789 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3148 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 122.0063 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1664 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.3398 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4937 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.4057 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 123.6943 calculate D2E/DX2 analytically ! ! A21 A(13,7,15) 112.9 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 123.6944 calculate D2E/DX2 analytically ! ! A23 A(2,8,16) 123.4058 calculate D2E/DX2 analytically ! ! A24 A(14,8,16) 112.8998 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0088 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9905 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9713 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0104 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0653 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9451 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9541 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0356 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 179.9864 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0265 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 0.0069 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,15) 179.994 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0777 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 179.9336 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 179.9401 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -0.0486 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) 0.0271 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,16) -179.9863 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) -179.9917 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,16) -0.0052 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0744 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.9502 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -179.9375 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.038 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0027 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9791 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -179.9739 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) 0.0026 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0735 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.9374 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.9512 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.038 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942416 0.743950 -1.011880 2 6 0 -0.942168 -0.743589 -1.011925 3 6 0 -1.967504 -1.416244 -0.195109 4 6 0 -2.872628 -0.729265 0.527786 5 6 0 -2.872789 0.728887 0.527933 6 6 0 -1.967852 1.416213 -0.194866 7 6 0 -0.058993 1.470781 -1.716383 8 6 0 -0.058374 -1.470083 -1.716311 9 1 0 -1.955902 -2.506169 -0.205685 10 1 0 -3.628643 -1.228983 1.131074 11 1 0 -3.628889 1.228317 1.131355 12 1 0 -1.956494 2.506142 -0.205226 13 1 0 -0.049536 2.550226 -1.724307 14 1 0 0.715905 -1.038214 -2.332980 15 1 0 0.715313 1.039206 -2.333225 16 1 0 -0.048555 -2.549524 -1.724301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487539 0.000000 3 C 2.526729 1.473420 0.000000 4 C 2.875178 2.469330 1.346762 0.000000 5 C 2.469330 2.875178 2.438016 1.458152 0.000000 6 C 1.473420 2.526729 2.832458 2.438016 1.346762 7 C 1.343520 2.485899 3.780424 4.218179 3.674889 8 C 2.485899 1.343520 2.441666 3.674889 4.218179 9 H 3.498625 2.187320 1.090037 2.129731 3.441579 10 H 3.962389 3.470619 2.133825 1.088685 2.183655 11 H 3.470619 3.962389 3.393142 2.183656 1.088685 12 H 2.187319 3.498625 3.922415 3.441579 2.129731 13 H 2.137152 3.486187 4.663682 4.878199 4.044826 14 H 2.769737 2.140373 3.451678 4.599674 4.917946 15 H 2.140372 2.769736 4.218801 4.917946 4.599673 16 H 3.486187 2.137153 2.702797 4.044827 4.878200 6 7 8 9 10 6 C 0.000000 7 C 2.441666 0.000000 8 C 3.780424 2.940864 0.000000 9 H 3.922415 4.657961 2.637438 0.000000 10 H 3.393142 5.304634 4.573024 2.493228 0.000000 11 H 2.133825 4.573025 5.304634 4.304990 2.457300 12 H 1.090037 2.637438 4.657961 5.012311 4.304990 13 H 2.702796 1.079515 4.020326 5.613161 5.936803 14 H 4.218803 2.697354 1.079953 3.717369 5.559781 15 H 3.451678 1.079953 2.697351 4.922550 6.001333 16 H 4.663683 4.020326 1.079516 2.438452 4.765923 11 12 13 14 15 11 H 0.000000 12 H 2.493228 0.000000 13 H 4.765922 2.438451 0.000000 14 H 6.001334 4.922552 3.719312 0.000000 15 H 5.559780 3.717369 1.799709 2.077421 0.000000 16 H 5.936804 5.613161 5.099750 1.799707 3.719310 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.620397 -0.743770 -0.000025 2 6 0 0.620398 0.743769 -0.000039 3 6 0 -0.690619 1.416229 0.000619 4 6 0 -1.848888 0.729076 -0.000334 5 6 0 -1.848888 -0.729076 -0.000452 6 6 0 -0.690619 -1.416229 0.000444 7 6 0 1.750445 -1.470432 -0.000025 8 6 0 1.750445 1.470432 -0.000256 9 1 0 -0.675118 2.506155 0.001733 10 1 0 -2.816183 1.228650 -0.000647 11 1 0 -2.816184 -1.228650 -0.000889 12 1 0 -0.675118 -2.506155 0.001385 13 1 0 1.762940 -2.549875 0.000198 14 1 0 2.740352 1.038711 -0.000862 15 1 0 2.740351 -1.038710 -0.000450 16 1 0 1.762942 2.549875 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180360 2.3557492 1.3600966 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.172381202436 -1.405521016078 -0.000047917472 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 1.172381523059 1.405520551855 -0.000073507108 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.305080881196 2.676284594521 0.001169455937 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 -3.493892763268 1.377754327987 -0.000631036111 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.493892690624 -1.377753382440 -0.000853763673 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.305081448819 -2.676284700241 0.000838577754 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 C7 Shell 7 SP 6 bf 25 - 28 3.307861406332 -2.778714119478 -0.000047099571 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 3.307861497339 2.778713128293 -0.000484572899 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -1.275787230527 4.735947287453 0.003274284107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -5.321815276718 2.321812914785 -0.001223550132 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 35 - 35 -5.321815564541 -2.321811876192 -0.001680438217 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 H12 Shell 12 S 6 bf 36 - 36 -1.275788292954 -4.735947531987 0.002616421017 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 3.331474439151 -4.818565285209 0.000374339767 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 38 - 38 5.178514497546 1.962879661101 -0.001629199059 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 5.178513524030 -1.962876624275 -0.000850997451 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 3.331476832454 4.818565147809 -0.000101681177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6664765596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 log files\Reactants\PS4615_3_DIENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906408682E-01 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 Alpha occ. eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 Alpha occ. eigenvalues -- -0.52462 -0.52047 -0.50330 -0.48949 -0.48378 Alpha occ. eigenvalues -- -0.44508 -0.42332 -0.39636 -0.39492 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04201 0.04230 0.09831 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15760 0.17106 0.19249 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21489 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22522 0.22716 0.23028 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08632 -1.00942 -0.98689 -0.89956 -0.83295 1 1 C 1S 0.39199 -0.30080 -0.30433 0.14476 -0.16614 2 1PX -0.05116 -0.18270 0.00275 0.16521 0.24530 3 1PY 0.04421 -0.01644 0.20405 -0.09604 -0.06973 4 1PZ 0.00003 0.00000 -0.00003 0.00000 -0.00008 5 2 C 1S 0.39199 -0.30080 0.30433 -0.14476 -0.16614 6 1PX -0.05116 -0.18270 -0.00275 -0.16521 0.24530 7 1PY -0.04421 0.01644 0.20405 -0.09604 0.06973 8 1PZ 0.00003 0.00002 0.00002 0.00004 -0.00011 9 3 C 1S 0.35013 0.13723 0.37810 0.28296 -0.21155 10 1PX 0.00344 -0.17977 0.03911 -0.19293 -0.15748 11 1PY -0.11790 -0.05534 -0.00094 -0.01403 0.01199 12 1PZ -0.00010 -0.00005 -0.00006 -0.00005 -0.00003 13 4 C 1S 0.33429 0.36961 0.17344 0.28917 0.28443 14 1PX 0.11560 0.02839 0.08438 0.07219 -0.19075 15 1PY -0.04674 -0.06063 0.11961 0.18981 -0.12394 16 1PZ 0.00007 0.00005 0.00007 0.00010 -0.00010 17 5 C 1S 0.33429 0.36961 -0.17344 -0.28917 0.28443 18 1PX 0.11560 0.02839 -0.08438 -0.07219 -0.19075 19 1PY 0.04674 0.06063 0.11961 0.18981 0.12394 20 1PZ 0.00008 0.00006 -0.00006 -0.00008 -0.00008 21 6 C 1S 0.35013 0.13723 -0.37810 -0.28296 -0.21155 22 1PX 0.00344 -0.17977 -0.03912 0.19293 -0.15748 23 1PY 0.11790 0.05534 -0.00094 -0.01403 -0.01199 24 1PZ -0.00008 -0.00006 0.00005 0.00007 -0.00004 25 7 C 1S 0.18955 -0.33458 -0.30698 0.34884 0.29554 26 1PX -0.08809 0.06596 0.11074 -0.03690 0.10980 27 1PY 0.06204 -0.08584 -0.00853 0.00931 -0.00965 28 1PZ 0.00000 0.00001 -0.00001 0.00000 -0.00004 29 8 C 1S 0.18955 -0.33458 0.30698 -0.34884 0.29554 30 1PX -0.08809 0.06596 -0.11074 0.03690 0.10980 31 1PY -0.06204 0.08584 -0.00853 0.00931 0.00965 32 1PZ 0.00002 -0.00001 0.00003 0.00000 -0.00006 33 9 H 1S 0.10972 0.03187 0.17482 0.11646 -0.08730 34 10 H 1S 0.09872 0.14314 0.06984 0.14222 0.19344 35 11 H 1S 0.09872 0.14314 -0.06984 -0.14222 0.19344 36 12 H 1S 0.10972 0.03187 -0.17482 -0.11646 -0.08730 37 13 H 1S 0.06309 -0.11399 -0.13958 0.15522 0.14326 38 14 H 1S 0.06830 -0.14965 0.09083 -0.13844 0.19991 39 15 H 1S 0.06830 -0.14965 -0.09083 0.13844 0.19991 40 16 H 1S 0.06309 -0.11399 0.13958 -0.15522 0.14326 6 7 8 9 10 O O O O O Eigenvalues -- -0.76411 -0.71659 -0.62564 -0.60218 -0.58935 1 1 C 1S 0.22572 -0.19674 -0.09977 -0.02534 -0.21247 2 1PX 0.03484 0.16367 -0.13664 0.17011 -0.14849 3 1PY 0.30883 0.11171 0.08520 0.25913 0.08047 4 1PZ -0.00007 -0.00007 -0.00007 -0.00010 0.00007 5 2 C 1S 0.22572 0.19674 -0.09977 -0.02535 0.21247 6 1PX 0.03484 -0.16367 -0.13664 0.17011 0.14850 7 1PY -0.30883 0.11171 -0.08520 -0.25913 0.08047 8 1PZ -0.00007 0.00012 -0.00007 -0.00011 -0.00015 9 3 C 1S -0.27469 0.14270 -0.00852 0.07175 -0.17408 10 1PX 0.03766 0.28508 -0.06660 -0.28404 -0.02434 11 1PY -0.20848 0.01811 -0.28324 0.09935 -0.21986 12 1PZ -0.00013 0.00009 -0.00021 0.00010 -0.00036 13 4 C 1S 0.09115 -0.23900 -0.02955 -0.02953 0.18604 14 1PX -0.10726 0.08582 0.35381 0.11238 -0.14409 15 1PY -0.20441 -0.14436 -0.13961 0.30649 0.08106 16 1PZ -0.00015 -0.00001 0.00011 0.00026 -0.00015 17 5 C 1S 0.09116 0.23900 -0.02955 -0.02953 -0.18604 18 1PX -0.10726 -0.08582 0.35381 0.11238 0.14410 19 1PY 0.20441 -0.14436 0.13960 -0.30649 0.08106 20 1PZ -0.00012 -0.00002 0.00014 0.00021 0.00016 21 6 C 1S -0.27469 -0.14270 -0.00852 0.07175 0.17408 22 1PX 0.03765 -0.28508 -0.06660 -0.28404 0.02434 23 1PY 0.20848 0.01811 0.28324 -0.09935 -0.21986 24 1PZ -0.00011 -0.00009 -0.00018 0.00005 0.00031 25 7 C 1S -0.17154 0.25634 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0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11381 22 1PX 0.00000 0.97900 23 1PY 0.00000 0.00000 1.07029 24 1PZ 0.00000 0.00000 0.00000 1.00633 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.12369 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.07584 27 1PY 0.00000 1.11886 28 1PZ 0.00000 0.00000 1.04769 29 8 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07584 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11886 32 1PZ 0.00000 1.04769 33 9 H 1S 0.00000 0.00000 0.84926 34 10 H 1S 0.00000 0.00000 0.00000 0.85387 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84926 37 13 H 1S 0.00000 0.84359 38 14 H 1S 0.00000 0.00000 0.84180 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94793 3 1PY 0.94899 4 1PZ 0.95138 5 2 C 1S 1.08953 6 1PX 0.94793 7 1PY 0.94899 8 1PZ 0.95138 9 3 C 1S 1.11381 10 1PX 0.97900 11 1PY 1.07029 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04554 15 1PY 0.99087 16 1PZ 0.99461 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99087 20 1PZ 0.99461 21 6 C 1S 1.11381 22 1PX 0.97900 23 1PY 1.07029 24 1PZ 1.00633 25 7 C 1S 1.12369 26 1PX 1.07584 27 1PY 1.11886 28 1PZ 1.04769 29 8 C 1S 1.12369 30 1PX 1.07584 31 1PY 1.11886 32 1PZ 1.04769 33 9 H 1S 0.84926 34 10 H 1S 0.85387 35 11 H 1S 0.85387 36 12 H 1S 0.84926 37 13 H 1S 0.84359 38 14 H 1S 0.84180 39 15 H 1S 0.84180 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937825 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138151 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169424 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.366073 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366073 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849263 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853873 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853873 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849263 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843591 0.000000 0.000000 0.000000 14 H 0.000000 0.841800 0.000000 0.000000 15 H 0.000000 0.000000 0.841800 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C 0.062175 2 C 0.062175 3 C -0.169424 4 C -0.138151 5 C -0.138151 6 C -0.169424 7 C -0.366073 8 C -0.366073 9 H 0.150737 10 H 0.146127 11 H 0.146127 12 H 0.150737 13 H 0.156409 14 H 0.158200 15 H 0.158200 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062175 2 C 0.062175 3 C -0.018686 4 C 0.007976 5 C 0.007976 6 C -0.018686 7 C -0.051464 8 C -0.051465 APT charges: 1 1 C 0.072333 2 C 0.072334 3 C -0.193733 4 C -0.153139 5 C -0.153139 6 C -0.193733 7 C -0.463454 8 C -0.463455 9 H 0.172889 10 H 0.178363 11 H 0.178363 12 H 0.172889 13 H 0.221157 14 H 0.165560 15 H 0.165560 16 H 0.221157 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072333 2 C 0.072334 3 C -0.020844 4 C 0.025224 5 C 0.025224 6 C -0.020844 7 C -0.076737 8 C -0.076737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2462 Y= 0.0000 Z= 0.0002 Tot= 0.2462 N-N= 1.866664765596D+02 E-N=-3.231299796559D+02 KE=-2.480825570938D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086319 -1.081322 2 O -1.009424 -1.000135 3 O -0.986891 -0.982684 4 O -0.899559 -0.888593 5 O -0.832946 -0.832224 6 O -0.764115 -0.752317 7 O -0.716590 -0.712492 8 O -0.625641 -0.604300 9 O -0.602175 -0.556546 10 O -0.589354 -0.589840 11 O -0.524619 -0.505931 12 O -0.520473 -0.476473 13 O -0.503303 -0.506205 14 O -0.489485 -0.472686 15 O -0.483785 -0.468007 16 O -0.445080 -0.422635 17 O -0.423323 -0.419219 18 O -0.396358 -0.399904 19 O -0.394921 -0.395016 20 O -0.315706 -0.337598 21 V -0.025015 -0.291013 22 V 0.042011 -0.252201 23 V 0.042298 -0.247876 24 V 0.098307 -0.215643 25 V 0.143739 -0.196709 26 V 0.146440 -0.192318 27 V 0.157599 -0.207698 28 V 0.171055 -0.177246 29 V 0.192485 -0.180390 30 V 0.200496 -0.188902 31 V 0.201372 -0.206661 32 V 0.214892 -0.188813 33 V 0.217909 -0.200691 34 V 0.220566 -0.217492 35 V 0.222256 -0.214199 36 V 0.225215 -0.215709 37 V 0.227157 -0.182080 38 V 0.230277 -0.198171 39 V 0.231221 -0.221409 40 V 0.242853 -0.220060 Total kinetic energy from orbitals=-2.480825570938D+01 Exact polarizability: 107.317 0.000 101.892 0.020 -0.002 13.022 Approx polarizability: 84.767 0.000 65.476 0.018 -0.001 8.422 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 --- -1.8480 -0.3485 -0.0031 0.2127 1.0905 1.1716 Low frequencies --- 4.0634 194.4095 337.0726 Diagonal vibrational polarizability: 2.6915687 2.6617399 10.7988196 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 -- 3.9285 194.4095 337.0726 Red. masses -- 3.1295 3.1735 2.5152 Frc consts -- 0.0000 0.0707 0.1684 IR Inten -- 0.0000 0.8167 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 5 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 7 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 8 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 11 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 14 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 15 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2368 410.9141 419.7815 Red. masses -- 2.0937 2.2748 2.9192 Frc consts -- 0.1840 0.2263 0.3031 IR Inten -- 0.0000 9.3067 2.1020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 4 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 12 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 13 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 14 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 15 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.4955 553.9500 576.3185 Red. masses -- 4.7315 6.8546 1.0734 Frc consts -- 0.6250 1.2393 0.2101 IR Inten -- 0.4051 0.8634 12.3188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 4 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 7 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 8 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 13 1 0.12 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 14 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 16 1 -0.12 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.8740 707.7470 805.4700 Red. masses -- 1.1190 2.6664 1.2630 Frc consts -- 0.2333 0.7869 0.4828 IR Inten -- 0.0000 0.0000 73.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 5 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 12 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 14 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6000 836.5812 895.7865 Red. masses -- 5.9967 3.4499 1.5249 Frc consts -- 2.3618 1.4226 0.7209 IR Inten -- 1.9319 0.7495 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 0.08 3 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 -0.10 4 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 -0.08 5 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 0.08 6 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 0.10 7 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 8 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 9 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 0.56 10 1 0.34 -0.05 0.00 0.14 0.11 0.00 0.00 0.00 0.39 11 1 -0.34 -0.05 0.00 0.14 -0.11 0.00 0.00 0.00 -0.39 12 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 -0.56 13 1 0.02 -0.07 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 14 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 15 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 16 1 -0.02 -0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.3938 954.0802 958.9183 Red. masses -- 1.5685 1.5648 1.4496 Frc consts -- 0.8365 0.8392 0.7853 IR Inten -- 5.9417 2.6847 0.0365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 2 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 3 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 4 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 5 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 7 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 8 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 9 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 10 1 0.08 0.05 0.00 0.08 0.16 0.00 0.00 0.00 -0.42 11 1 0.08 -0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 12 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 14 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7625 1029.2484 1036.8396 Red. masses -- 1.6672 1.3925 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0000 187.9551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 8 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 9 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 12 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 14 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1760 1163.5848 1194.5475 Red. masses -- 1.8779 1.4195 1.0639 Frc consts -- 1.3368 1.1324 0.8945 IR Inten -- 3.3526 16.1338 3.3875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 2 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 3 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 7 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 8 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 11 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 14 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 15 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0435 1314.9324 1330.0763 Red. masses -- 1.3563 1.2496 1.1719 Frc consts -- 1.2849 1.2730 1.2215 IR Inten -- 0.0110 7.4180 33.2054 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 2 6 -0.07 0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 3 6 0.01 -0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 4 6 0.00 -0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 5 6 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 6 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 7 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 8 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 9 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 10 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 11 1 0.00 -0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 12 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 13 1 0.14 -0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 14 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.6193 1378.1063 1414.8329 Red. masses -- 1.5159 1.7729 6.0052 Frc consts -- 1.6389 1.9839 7.0825 IR Inten -- 2.0652 4.1137 23.3050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 2 6 0.07 -0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 3 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 -0.19 0.13 0.00 4 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 5 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 6 6 0.08 0.05 0.00 -0.06 0.01 0.00 -0.19 -0.13 0.00 7 6 -0.04 0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 8 6 0.04 0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 10 1 0.15 0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 11 1 -0.15 0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 13 1 0.34 0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 14 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 16 1 -0.34 0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7551 1748.8019 1748.8205 Red. masses -- 10.1084 9.7313 9.4628 Frc consts -- 17.5325 17.5349 17.0515 IR Inten -- 0.3058 1.3535 0.8886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.37 -0.31 0.00 0.31 -0.18 0.00 2 6 -0.14 -0.08 0.00 0.36 0.30 0.00 -0.32 -0.19 0.00 3 6 0.40 0.18 0.00 0.07 0.07 0.00 -0.23 -0.11 0.00 4 6 -0.31 -0.30 0.00 -0.11 -0.10 0.00 0.25 0.15 0.00 5 6 -0.31 0.30 0.00 -0.11 0.11 0.00 -0.25 0.14 0.00 6 6 0.40 -0.18 0.00 0.08 -0.07 0.00 0.22 -0.11 0.00 7 6 0.07 -0.06 0.00 -0.32 0.21 0.00 -0.27 0.16 0.00 8 6 0.07 0.06 0.00 -0.31 -0.20 0.00 0.28 0.17 0.00 9 1 -0.04 0.17 0.00 0.11 0.07 0.00 -0.04 -0.11 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 0.04 -0.19 0.00 11 1 -0.22 0.05 0.00 -0.08 -0.01 0.00 -0.04 -0.19 0.00 12 1 -0.04 -0.17 0.00 0.11 -0.07 0.00 0.03 -0.11 0.00 13 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.16 0.00 14 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.17 -0.09 0.00 15 1 0.03 0.01 0.00 -0.18 -0.10 0.00 -0.16 -0.09 0.00 16 1 0.01 0.06 0.00 -0.02 -0.19 0.00 -0.03 0.17 0.00 34 35 36 A A A Frequencies -- 1766.0936 2726.8636 2726.9324 Red. masses -- 9.7968 1.0956 1.0941 Frc consts -- 18.0038 4.7999 4.7937 IR Inten -- 0.0329 42.6928 37.8464 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.34 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.19 0.12 0.00 -0.04 -0.05 0.00 0.04 0.05 0.00 8 6 0.19 0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 9 1 -0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 10 1 -0.03 0.19 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 11 1 0.03 0.19 0.00 0.01 0.01 0.00 -0.03 -0.02 0.00 12 1 0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 13 1 0.02 0.13 0.00 -0.04 0.46 0.00 0.04 -0.47 0.00 14 1 0.10 -0.05 0.00 0.50 -0.18 0.00 0.48 -0.18 0.00 15 1 -0.10 -0.05 0.00 0.49 0.17 0.00 -0.49 -0.18 0.00 16 1 -0.02 0.13 0.00 -0.04 -0.47 0.00 -0.04 -0.46 0.00 37 38 39 A A A Frequencies -- 2744.9744 2748.5870 2755.6136 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.7857 39.0627 98.1540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 6 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 11 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 14 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4389 2782.0030 2788.7643 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8081 4.8324 IR Inten -- 190.4089 238.4722 115.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 8 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 10 1 0.54 -0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 11 1 0.54 0.27 0.00 0.03 0.02 0.00 0.06 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 13 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.52 0.00 14 1 0.07 -0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 15 1 0.07 0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 0.00 16 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82071 766.100721326.92130 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21804 2.35575 1.36010 Zero-point vibrational energy 325766.9 (Joules/Mol) 77.86016 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 5.65 279.71 484.97 555.71 591.21 (Kelvin) 603.97 681.25 797.01 829.19 855.89 1018.29 1158.89 1176.34 1203.65 1288.84 1368.84 1372.71 1379.67 1415.41 1480.86 1491.78 1581.47 1674.14 1718.69 1824.43 1891.89 1913.68 1948.99 1982.79 2035.63 2468.59 2516.13 2516.16 2541.01 3923.34 3923.44 3949.40 3954.60 3964.71 3977.41 4002.68 4012.40 Zero-point correction= 0.124078 (Hartree/Particle) Thermal correction to Energy= 0.131216 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090387 Sum of electronic and zero-point Energies= 0.211369 Sum of electronic and thermal Energies= 0.218507 Sum of electronic and thermal Enthalpies= 0.219451 Sum of electronic and thermal Free Energies= 0.177677 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.507 87.921 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.545 20.248 Vibration 1 0.593 1.987 9.868 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.923 Vibration 6 0.782 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.266118D-41 -41.574926 -95.729805 Total V=0 0.313979D+16 15.496901 35.682933 Vib (Bot) 0.235968D-54 -54.627147 -125.783655 Vib (Bot) 1 0.527477D+02 1.722203 3.965519 Vib (Bot) 2 0.102781D+01 0.011913 0.027431 Vib (Bot) 3 0.551892D+00 -0.258146 -0.594403 Vib (Bot) 4 0.466069D+00 -0.331549 -0.763421 Vib (Bot) 5 0.430263D+00 -0.366266 -0.843359 Vib (Bot) 6 0.418357D+00 -0.378453 -0.871419 Vib (Bot) 7 0.355181D+00 -0.449550 -1.035127 Vib (Bot) 8 0.282222D+00 -0.549409 -1.265061 Vib (Bot) 9 0.265380D+00 -0.576131 -1.326591 Vib (Bot) 10 0.252333D+00 -0.598026 -1.377005 Vib (V=0) 0.278407D+03 2.444680 5.629084 Vib (V=0) 1 0.532500D+02 1.726320 3.974998 Vib (V=0) 2 0.164298D+01 0.215631 0.496509 Vib (V=0) 3 0.124470D+01 0.095066 0.218898 Vib (V=0) 4 0.118354D+01 0.073181 0.168506 Vib (V=0) 5 0.115964D+01 0.064324 0.148110 Vib (V=0) 6 0.115194D+01 0.061429 0.141446 Vib (V=0) 7 0.111331D+01 0.046618 0.107341 Vib (V=0) 8 0.107415D+01 0.031065 0.071531 Vib (V=0) 9 0.106606D+01 0.027783 0.063972 Vib (V=0) 10 0.106006D+01 0.025332 0.058330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270286D+06 5.431824 12.507237 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072546 -0.000064830 0.000000756 2 6 -0.000072538 0.000064917 0.000001036 3 6 0.000014096 0.000001971 0.000030218 4 6 0.000006446 -0.000026871 -0.000016336 5 6 0.000006294 0.000026942 -0.000016198 6 6 0.000014293 -0.000002040 0.000030380 7 6 0.000087630 0.000063935 -0.000043200 8 6 0.000087794 -0.000064450 -0.000043367 9 1 0.000011688 0.000003308 0.000009270 10 1 -0.000006544 -0.000003342 -0.000005410 11 1 -0.000006508 0.000003298 -0.000005466 12 1 0.000011623 -0.000003263 0.000009207 13 1 -0.000035387 -0.000005941 0.000026894 14 1 -0.000005393 0.000032717 -0.000002418 15 1 -0.000005423 -0.000032460 -0.000002371 16 1 -0.000035523 0.000006110 0.000027005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087794 RMS 0.000034607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054538 RMS 0.000017008 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04434 0.04445 0.08569 0.08590 Eigenvalues --- 0.10410 0.10588 0.10771 0.10935 0.11209 Eigenvalues --- 0.11224 0.14609 0.14736 0.15350 0.16554 Eigenvalues --- 0.18512 0.26235 0.26378 0.26900 0.26945 Eigenvalues --- 0.27529 0.27964 0.28032 0.28088 0.37881 Eigenvalues --- 0.38724 0.39903 0.42610 0.66340 0.71788 Eigenvalues --- 0.75038 0.76620 Angle between quadratic step and forces= 58.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064564 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81104 -0.00004 0.00000 -0.00016 -0.00016 2.81089 R2 2.78436 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R3 2.53888 0.00005 0.00000 0.00014 0.00014 2.53902 R4 2.78436 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R5 2.53888 0.00005 0.00000 0.00014 0.00014 2.53902 R6 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R7 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R8 2.75551 0.00002 0.00000 0.00006 0.00006 2.75557 R9 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 R10 2.54501 -0.00002 0.00000 -0.00002 -0.00002 2.54499 R11 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 R12 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R13 2.03999 -0.00001 0.00000 -0.00003 -0.00003 2.03996 R14 2.04082 0.00001 0.00000 0.00001 0.00001 2.04082 R15 2.04082 0.00001 0.00000 0.00001 0.00001 2.04082 R16 2.03999 -0.00001 0.00000 -0.00003 -0.00003 2.03996 A1 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A2 2.14226 0.00000 0.00000 0.00004 0.00004 2.14230 A3 2.09619 -0.00001 0.00000 -0.00007 -0.00007 2.09612 A4 2.04473 0.00001 0.00000 0.00003 0.00003 2.04476 A5 2.14226 0.00000 0.00000 0.00004 0.00004 2.14230 A6 2.09619 -0.00001 0.00000 -0.00007 -0.00007 2.09612 A7 2.13221 0.00000 0.00000 -0.00001 -0.00002 2.13219 A8 2.03051 0.00000 0.00000 -0.00002 -0.00002 2.03050 A9 2.12047 0.00000 0.00000 0.00003 0.00003 2.12050 A10 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A11 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A12 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 A13 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A14 2.04753 0.00000 0.00000 0.00001 0.00001 2.04754 A15 2.12941 0.00000 0.00000 0.00001 0.00001 2.12942 A16 2.13221 0.00000 0.00000 -0.00001 -0.00001 2.13219 A17 2.03051 0.00000 0.00000 -0.00002 -0.00002 2.03050 A18 2.12047 0.00000 0.00000 0.00003 0.00003 2.12050 A19 2.15384 -0.00004 0.00000 -0.00041 -0.00041 2.15342 A20 2.15887 -0.00001 0.00000 -0.00021 -0.00021 2.15867 A21 1.97048 0.00005 0.00000 0.00062 0.00062 1.97110 A22 2.15887 -0.00001 0.00000 -0.00021 -0.00021 2.15867 A23 2.15384 -0.00004 0.00000 -0.00042 -0.00042 2.15342 A24 1.97047 0.00005 0.00000 0.00062 0.00062 1.97110 D1 0.00015 0.00000 0.00000 -0.00011 -0.00011 0.00004 D2 3.14143 0.00001 0.00000 0.00021 0.00021 -3.14155 D3 -3.14109 -0.00001 0.00000 -0.00046 -0.00046 -3.14155 D4 0.00018 0.00000 0.00000 -0.00014 -0.00014 0.00005 D5 0.00114 -0.00002 0.00000 -0.00117 -0.00117 -0.00003 D6 -3.14063 -0.00001 0.00000 -0.00098 -0.00098 3.14157 D7 -3.14079 0.00000 0.00000 -0.00083 -0.00083 3.14156 D8 0.00062 0.00000 0.00000 -0.00065 -0.00065 -0.00003 D9 3.14136 0.00001 0.00000 0.00024 0.00024 -3.14159 D10 -0.00046 0.00001 0.00000 0.00046 0.00046 0.00000 D11 0.00012 -0.00001 0.00000 -0.00012 -0.00012 0.00000 D12 3.14149 0.00000 0.00000 0.00011 0.00011 -3.14159 D13 -0.00136 0.00002 0.00000 0.00133 0.00133 -0.00003 D14 3.14043 0.00001 0.00000 0.00113 0.00113 3.14157 D15 3.14055 0.00000 0.00000 0.00101 0.00101 3.14156 D16 -0.00085 0.00000 0.00000 0.00082 0.00082 -0.00003 D17 0.00047 -0.00001 0.00000 -0.00047 -0.00047 0.00000 D18 -3.14135 -0.00001 0.00000 -0.00024 -0.00024 -3.14159 D19 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D20 -0.00009 0.00001 0.00000 0.00009 0.00009 0.00000 D21 0.00130 -0.00002 0.00000 -0.00130 -0.00130 0.00000 D22 -3.14072 -0.00001 0.00000 -0.00087 -0.00087 -3.14159 D23 -3.14050 -0.00001 0.00000 -0.00109 -0.00109 3.14159 D24 0.00066 -0.00001 0.00000 -0.00066 -0.00066 0.00000 D25 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00001 D26 3.14123 0.00000 0.00000 0.00038 0.00038 -3.14158 D27 -3.14114 0.00000 0.00000 -0.00044 -0.00044 -3.14158 D28 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D29 -0.00128 0.00002 0.00000 0.00128 0.00128 0.00000 D30 3.14050 0.00001 0.00000 0.00109 0.00109 3.14159 D31 3.14074 0.00001 0.00000 0.00085 0.00085 -3.14159 D32 -0.00066 0.00001 0.00000 0.00066 0.00066 0.00000 Item Value Threshold Converged? 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34,-0.00000629,-0.00002694,0.00001620,-0.00001429,0.00000204,-0.000030 38,-0.00008763,-0.00006393,0.00004320,-0.00008779,0.00006445,0.0000433 7,-0.00001169,-0.00000331,-0.00000927,0.00000654,0.00000334,0.00000541 ,0.00000651,-0.00000330,0.00000547,-0.00001162,0.00000326,-0.00000921, 0.00003539,0.00000594,-0.00002689,0.00000539,-0.00003272,0.00000242,0. 00000542,0.00003246,0.00000237,0.00003552,-0.00000611,-0.00002701|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:35:26 2018.