Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7164. 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 08-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3 \Xylylene\hnt14_xylyleneoptminPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65605 0.72993 -0.64526 C -0.65604 -0.72993 -0.64525 C -1.80164 -1.41359 -0.05876 C -2.85283 -0.72401 0.44646 C -2.85284 0.72398 0.44645 C -1.80166 1.41357 -0.05878 C 0.4851 1.41325 -0.9909 C 0.48515 -1.41322 -0.99086 H -1.78388 -2.50334 -0.05891 H -3.71958 -1.23185 0.86828 H -3.7196 1.2318 0.86827 H -1.78393 2.50332 -0.05894 H 1.17754 1.09227 -1.76333 H 1.17754 -1.09225 -1.76334 H 0.60146 2.46563 -0.75847 H 0.60152 -2.4656 -0.75843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 estimate D2E/DX2 ! ! R2 R(1,6) 1.4573 estimate D2E/DX2 ! ! R3 R(1,7) 1.3743 estimate D2E/DX2 ! ! R4 R(2,3) 1.4573 estimate D2E/DX2 ! ! R5 R(2,8) 1.3743 estimate D2E/DX2 ! ! R6 R(3,4) 1.3549 estimate D2E/DX2 ! ! R7 R(3,9) 1.0899 estimate D2E/DX2 ! ! R8 R(4,5) 1.448 estimate D2E/DX2 ! ! R9 R(4,10) 1.0895 estimate D2E/DX2 ! ! R10 R(5,6) 1.3549 estimate D2E/DX2 ! ! R11 R(5,11) 1.0895 estimate D2E/DX2 ! ! R12 R(6,12) 1.0899 estimate D2E/DX2 ! ! R13 R(7,13) 1.0859 estimate D2E/DX2 ! ! R14 R(7,15) 1.084 estimate D2E/DX2 ! ! R15 R(8,14) 1.0859 estimate D2E/DX2 ! ! R16 R(8,16) 1.084 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9769 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8164 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.3809 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.9774 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8154 estimate D2E/DX2 ! ! A6 A(3,2,8) 121.3812 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.4125 estimate D2E/DX2 ! ! A8 A(2,3,9) 117.1425 estimate D2E/DX2 ! ! A9 A(4,3,9) 121.4375 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.5941 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.6237 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.7816 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.5943 estimate D2E/DX2 ! ! A14 A(4,5,11) 117.7815 estimate D2E/DX2 ! ! A15 A(6,5,11) 121.6236 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.4126 estimate D2E/DX2 ! ! A17 A(1,6,12) 117.1423 estimate D2E/DX2 ! ! A18 A(5,6,12) 121.4376 estimate D2E/DX2 ! ! A19 A(1,7,13) 124.155 estimate D2E/DX2 ! ! A20 A(1,7,15) 121.1932 estimate D2E/DX2 ! ! A21 A(13,7,15) 111.7797 estimate D2E/DX2 ! ! A22 A(2,8,14) 124.1533 estimate D2E/DX2 ! ! A23 A(2,8,16) 121.1929 estimate D2E/DX2 ! ! A24 A(14,8,16) 111.7799 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0005 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.7394 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 169.7409 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0011 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.4524 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.5303 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -171.024 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 9.9587 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 36.8216 estimate D2E/DX2 ! ! D10 D(2,1,7,15) -163.9617 estimate D2E/DX2 ! ! D11 D(6,1,7,13) -153.7954 estimate D2E/DX2 ! ! D12 D(6,1,7,15) 5.4213 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 1.4518 estimate D2E/DX2 ! ! D14 D(1,2,3,9) -179.5308 estimate D2E/DX2 ! ! D15 D(8,2,3,4) 171.0226 estimate D2E/DX2 ! ! D16 D(8,2,3,9) -9.9599 estimate D2E/DX2 ! ! D17 D(1,2,8,14) -36.8267 estimate D2E/DX2 ! ! D18 D(1,2,8,16) 163.9634 estimate D2E/DX2 ! ! D19 D(3,2,8,14) 153.7909 estimate D2E/DX2 ! ! D20 D(3,2,8,16) -5.419 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -1.4898 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 178.8019 estimate D2E/DX2 ! ! D23 D(9,3,4,5) 179.535 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.1733 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0002 estimate D2E/DX2 ! ! D26 D(3,4,5,11) -179.7191 estimate D2E/DX2 ! ! D27 D(10,4,5,6) 179.7194 estimate D2E/DX2 ! ! D28 D(10,4,5,11) 0.0001 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 1.4897 estimate D2E/DX2 ! ! D30 D(4,5,6,12) -179.5352 estimate D2E/DX2 ! ! D31 D(11,5,6,1) -178.8019 estimate D2E/DX2 ! ! D32 D(11,5,6,12) 0.1732 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 -0.656048 0.729926 -0.645259 2 6 0 -0.656037 -0.729928 -0.645245 3 6 0 -1.801635 -1.413589 -0.058764 4 6 0 -2.852830 -0.724010 0.446458 5 6 0 -2.852841 0.723976 0.446453 6 6 0 -1.801661 1.413570 -0.058777 7 6 0 0.485102 1.413249 -0.990897 8 6 0 0.485150 -1.413224 -0.990855 9 1 0 -1.783884 -2.503336 -0.058914 10 1 0 -3.719576 -1.231849 0.868280 11 1 0 -3.719595 1.231804 0.868274 12 1 0 -1.783930 2.503317 -0.058937 13 1 0 1.177542 1.092272 -1.763330 14 1 0 1.177537 -1.092250 -1.763343 15 1 0 0.601461 2.465627 -0.758469 16 1 0 0.601521 -2.465604 -0.758431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459854 0.000000 3 C 2.500200 1.457308 0.000000 4 C 2.851601 2.453110 1.354909 0.000000 5 C 2.453114 2.851594 2.435049 1.447986 0.000000 6 C 1.457312 2.500197 2.827159 2.435050 1.354908 7 C 1.374270 2.452525 3.753538 4.216119 3.699045 8 C 2.452521 1.374281 2.469449 3.699053 4.216119 9 H 3.474161 2.181925 1.089892 2.136363 3.437093 10 H 3.940122 3.453687 2.137975 1.089533 2.180463 11 H 3.453691 3.940117 3.396480 2.180463 1.089534 12 H 2.181927 3.474158 3.916946 3.437093 2.136362 13 H 2.177942 2.816476 4.249751 4.942261 4.611157 14 H 2.816464 2.177938 3.447363 4.611147 4.942249 15 H 2.146347 3.435941 4.616576 4.853634 4.051838 16 H 3.435942 2.146354 2.715037 4.051845 4.853636 6 7 8 9 10 6 C 0.000000 7 C 2.469440 0.000000 8 C 3.753537 2.826473 0.000000 9 H 3.916946 4.621312 2.684283 0.000000 10 H 3.396480 5.303998 4.600978 2.494649 0.000000 11 H 2.137974 4.600969 5.304000 4.307891 2.463653 12 H 1.089891 2.684270 4.621308 5.006653 4.307891 13 H 3.447373 1.085888 2.711759 4.960189 6.025668 14 H 4.249741 2.711764 1.085892 3.696790 5.561173 15 H 2.715030 1.084003 3.887546 5.556063 5.915150 16 H 4.616578 3.887556 1.084005 2.486143 4.779144 11 12 13 14 15 11 H 0.000000 12 H 2.494647 0.000000 13 H 5.561183 3.696799 0.000000 14 H 6.025657 4.960180 2.184522 0.000000 15 H 4.779136 2.486133 1.796585 3.741674 0.000000 16 H 5.915153 5.556064 3.741671 1.796592 4.931231 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 0.595977 -0.729925 0.078372 2 6 0 0.595968 0.729929 0.078372 3 6 0 -0.689471 1.413579 0.015013 4 6 0 -1.855428 0.723990 -0.013124 5 6 0 -1.855423 -0.723996 -0.013132 6 6 0 -0.689464 -1.413580 0.015003 7 6 0 1.778299 -1.413236 -0.075966 8 6 0 1.778300 1.413237 -0.075991 9 1 0 -0.673240 2.503326 0.007861 10 1 0 -2.818967 1.231821 -0.041097 11 1 0 -2.818960 -1.231832 -0.041112 12 1 0 -0.673227 -2.503327 0.007843 13 1 0 2.727166 -1.092255 0.343291 14 1 0 2.727147 1.092267 0.343330 15 1 0 1.788767 -2.465611 -0.335695 16 1 0 1.788762 2.465620 -0.335697 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3168733 2.3230713 1.3718450 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.126233559933 -1.379358572424 0.148102029763 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 1.126216928340 1.379365681729 0.148101069960 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 -1.302912007274 2.671277369399 0.028370313974 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 -3.506250454736 1.368142798476 -0.024801649043 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 -3.506241019435 -1.368154185818 -0.024815933718 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 -1.302898858843 -2.671278874957 0.028351515619 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 3.360498578801 -2.670628549235 -0.143554588670 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 3.360500795194 2.670631343902 -0.143602856981 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 -1.272238294853 4.730601183678 0.014854859974 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 -5.327076258403 2.327803735156 -0.077662107628 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 -5.327062643198 -2.327825721351 -0.077690509669 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 -1.272214951781 -4.730601829124 0.014821498048 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 5.153596393616 -2.064062977255 0.648725133243 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 5.153560929609 2.064085333281 0.648798854800 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 3.380279652443 -4.659328939889 -0.634371069578 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 3.380270040690 4.659347149067 -0.634376064612 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 186.8101868624 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) = 0.106931719938 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0043 ********************************************************************** 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 -- -1.08996 -1.00498 -0.98004 -0.89099 -0.83413 Alpha occ. eigenvalues -- -0.76525 -0.71680 -0.62513 -0.59725 -0.58333 Alpha occ. eigenvalues -- -0.52486 -0.52336 -0.49810 -0.49733 -0.47525 Alpha occ. eigenvalues -- -0.45028 -0.42742 -0.38854 -0.38468 -0.30678 Alpha virt. eigenvalues -- -0.03180 0.03681 0.03781 0.09570 0.14754 Alpha virt. eigenvalues -- 0.15062 0.16477 0.17296 0.18875 0.19745 Alpha virt. eigenvalues -- 0.19854 0.21281 0.21592 0.22075 0.22186 Alpha virt. eigenvalues -- 0.22525 0.22666 0.22996 0.23073 0.24088 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08996 -1.00498 -0.98004 -0.89099 -0.83413 1 1 C 1S 0.39041 -0.31845 0.29126 0.16131 -0.15004 2 1PX -0.06395 -0.17768 -0.02065 0.16209 0.25054 3 1PY 0.05490 -0.03400 -0.19847 -0.10748 -0.06114 4 1PZ -0.01265 0.01139 -0.01490 -0.01074 -0.00399 5 2 C 1S 0.39040 -0.31842 -0.29129 -0.16133 -0.15003 6 1PX -0.06395 -0.17768 0.02063 -0.16208 0.25054 7 1PY -0.05490 0.03402 -0.19847 -0.10747 0.06114 8 1PZ -0.01265 0.01139 0.01490 0.01074 -0.00399 9 3 C 1S 0.35350 0.12210 -0.40341 0.24882 -0.21105 10 1PX 0.00268 -0.18296 -0.03011 -0.19709 -0.15061 11 1PY -0.12433 -0.04718 0.00325 -0.01277 0.01274 12 1PZ 0.00073 -0.00270 -0.00053 -0.00260 -0.00891 13 4 C 1S 0.34090 0.36629 -0.19112 0.27484 0.28457 14 1PX 0.11770 0.02065 -0.09006 0.06327 -0.19026 15 1PY -0.05110 -0.06327 -0.13237 0.18156 -0.12657 16 1PZ 0.00300 0.00108 -0.00210 0.00197 -0.00715 17 5 C 1S 0.34090 0.36628 0.19115 -0.27483 0.28457 18 1PX 0.11770 0.02064 0.09006 -0.06327 -0.19026 19 1PY 0.05110 0.06328 -0.13236 0.18156 0.12657 20 1PZ 0.00300 0.00108 0.00210 -0.00197 -0.00714 21 6 C 1S 0.35350 0.12207 0.40342 -0.24883 -0.21105 22 1PX 0.00268 -0.18296 0.03009 0.19708 -0.15062 23 1PY 0.12433 0.04718 0.00325 -0.01277 -0.01274 24 1PZ 0.00073 -0.00270 0.00053 0.00260 -0.00891 25 7 C 1S 0.16886 -0.33027 0.27360 0.37266 0.30869 26 1PX -0.08608 0.07482 -0.10330 -0.04487 0.09402 27 1PY 0.05435 -0.08001 -0.00355 -0.00572 -0.00953 28 1PZ 0.01099 -0.02405 0.01237 0.01736 0.02053 29 8 C 1S 0.16886 -0.33024 -0.27363 -0.37266 0.30870 30 1PX -0.08608 0.07481 0.10330 0.04487 0.09401 31 1PY -0.05435 0.08001 -0.00354 -0.00572 0.00953 32 1PZ 0.01099 -0.02405 -0.01237 -0.01737 0.02053 33 9 H 1S 0.10799 0.02893 -0.18451 0.10160 -0.08659 34 10 H 1S 0.09979 0.14382 -0.07864 0.13865 0.19165 35 11 H 1S 0.09979 0.14382 0.07865 -0.13864 0.19165 36 12 H 1S 0.10799 0.02891 0.18451 -0.10160 -0.08659 37 13 H 1S 0.05824 -0.14335 0.08222 0.14897 0.19949 38 14 H 1S 0.05824 -0.14334 -0.08224 -0.14897 0.19949 39 15 H 1S 0.05653 -0.11324 0.12883 0.17219 0.14691 40 16 H 1S 0.05653 -0.11323 -0.12884 -0.17218 0.14691 6 7 8 9 10 O O O O O Eigenvalues -- -0.76525 -0.71680 -0.62513 -0.59725 -0.58333 1 1 C 1S -0.21740 -0.19587 -0.10008 0.03150 -0.21997 2 1PX -0.03059 0.16137 -0.15327 -0.15992 -0.13531 3 1PY -0.30897 0.11583 0.05032 -0.26783 0.08866 4 1PZ -0.01534 0.00413 0.01496 -0.06372 0.01125 5 2 C 1S -0.21739 0.19588 -0.10008 0.03149 0.21998 6 1PX -0.03059 -0.16137 -0.15326 -0.15993 0.13530 7 1PY 0.30897 0.11582 -0.05032 0.26783 0.08866 8 1PZ -0.01534 -0.00413 0.01496 -0.06372 -0.01126 9 3 C 1S 0.28025 0.14231 -0.02119 -0.06169 -0.17346 10 1PX -0.03675 0.28758 -0.04402 0.30209 -0.00545 11 1PY 0.20790 0.01541 -0.29223 -0.06539 -0.23924 12 1PZ -0.00633 0.01126 0.00691 -0.01292 -0.00021 13 4 C 1S -0.08816 -0.24364 -0.02554 0.02571 0.18608 14 1PX 0.10784 0.08593 0.34095 -0.15139 -0.14598 15 1PY 0.20385 -0.14941 -0.16938 -0.29172 0.08067 16 1PZ 0.00071 0.00380 0.01388 -0.01574 -0.00421 17 5 C 1S -0.08815 0.24364 -0.02555 0.02572 -0.18608 18 1PX 0.10784 -0.08593 0.34096 -0.15140 0.14595 19 1PY -0.20385 -0.14940 0.16939 0.29171 0.08067 20 1PZ 0.00070 -0.00380 0.01388 -0.01573 0.00421 21 6 C 1S 0.28025 -0.14232 -0.02118 -0.06169 0.17346 22 1PX -0.03676 -0.28758 -0.04402 0.30209 0.00547 23 1PY -0.20790 0.01542 0.29222 0.06539 -0.23925 24 1PZ -0.00633 -0.01126 0.00691 -0.01291 0.00020 25 7 C 1S 0.17920 0.25958 0.09454 0.01946 0.02909 26 1PX 0.06422 0.20018 0.23680 -0.18759 0.27360 27 1PY -0.16824 -0.06965 -0.11865 -0.26411 -0.21241 28 1PZ -0.01115 0.00827 0.00542 -0.10162 -0.02723 29 8 C 1S 0.17920 -0.25959 0.09454 0.01946 -0.02909 30 1PX 0.06421 -0.20017 0.23679 -0.18758 -0.27360 31 1PY 0.16823 -0.06965 0.11864 0.26411 -0.21240 32 1PZ -0.01115 -0.00828 0.00543 -0.10163 0.02723 33 9 H 1S 0.25194 0.07705 -0.19847 -0.06404 -0.25745 34 10 H 1S -0.04072 -0.20054 -0.26398 0.01401 0.21073 35 11 H 1S -0.04071 0.20053 -0.26399 0.01401 -0.21071 36 12 H 1S 0.25194 -0.07706 -0.19846 -0.06404 0.25745 37 13 H 1S 0.09170 0.20852 0.16667 -0.18333 0.12237 38 14 H 1S 0.09170 -0.20851 0.16666 -0.18332 -0.12238 39 15 H 1S 0.18384 0.16659 0.11896 0.18883 0.16818 40 16 H 1S 0.18384 -0.16660 0.11895 0.18883 -0.16817 11 12 13 14 15 O O O O O Eigenvalues -- -0.52486 -0.52336 -0.49810 -0.49733 -0.47525 1 1 C 1S 0.03559 0.04926 0.02794 0.04126 0.04447 2 1PX -0.18722 -0.29747 0.13994 -0.10131 0.05474 3 1PY 0.01960 0.15112 0.02628 0.25121 0.01703 4 1PZ 0.00911 0.18455 0.06322 -0.24304 0.25153 5 2 C 1S -0.03557 0.04926 -0.02795 0.04125 0.04448 6 1PX 0.18715 -0.29751 -0.13991 -0.10135 0.05473 7 1PY 0.01956 -0.15113 0.02636 -0.25121 -0.01703 8 1PZ -0.00909 0.18456 -0.06315 -0.24306 0.25152 9 3 C 1S -0.06652 0.02606 -0.05513 -0.03542 -0.05197 10 1PX 0.03227 0.21814 0.08903 -0.08096 -0.15291 11 1PY 0.45089 0.05458 -0.08116 -0.09111 -0.12808 12 1PZ -0.01126 0.12887 -0.03030 -0.20144 0.28931 13 4 C 1S -0.02815 -0.04428 0.04649 -0.03259 0.00230 14 1PX -0.30337 -0.26852 -0.11138 -0.07130 0.03486 15 1PY 0.02590 0.02765 0.01132 0.30781 0.24721 16 1PZ -0.01253 0.09690 -0.01717 -0.19111 0.31187 17 5 C 1S 0.02814 -0.04428 -0.04649 -0.03260 0.00230 18 1PX 0.30330 -0.26860 0.11139 -0.07129 0.03488 19 1PY 0.02590 -0.02766 0.01141 -0.30781 -0.24721 20 1PZ 0.01254 0.09690 0.01723 -0.19111 0.31187 21 6 C 1S 0.06653 0.02604 0.05514 -0.03541 -0.05197 22 1PX -0.03222 0.21815 -0.08900 -0.08096 -0.15294 23 1PY 0.45088 -0.05467 -0.08119 0.09108 0.12808 24 1PZ 0.01128 0.12886 0.03036 -0.20143 0.28931 25 7 C 1S 0.02004 -0.02900 0.04019 0.02052 0.01424 26 1PX 0.15855 0.32122 0.15693 0.05304 -0.17439 27 1PY -0.04602 -0.08301 0.42846 -0.19981 -0.21121 28 1PZ 0.01401 0.12219 0.21349 -0.23783 0.05893 29 8 C 1S -0.02004 -0.02900 -0.04019 0.02051 0.01423 30 1PX -0.15848 0.32126 -0.15694 0.05300 -0.17438 31 1PY -0.04600 0.08303 0.42840 0.19994 0.21121 32 1PZ -0.01399 0.12220 -0.21343 -0.23789 0.05892 33 9 H 1S 0.29256 0.05847 -0.07978 -0.08483 -0.13039 34 10 H 1S 0.18973 0.16129 0.10666 0.14346 0.06111 35 11 H 1S -0.18969 0.16134 -0.10670 0.14345 0.06110 36 12 H 1S -0.29255 0.05853 0.07981 -0.08480 -0.13039 37 13 H 1S 0.10081 0.20967 0.25571 -0.06746 -0.15639 38 14 H 1S -0.10077 0.20970 -0.25569 -0.06754 -0.15638 39 15 H 1S 0.03361 0.02841 -0.32096 0.19910 0.14764 40 16 H 1S -0.03359 0.02842 0.32090 0.19920 0.14764 16 17 18 19 20 O O O O O Eigenvalues -- -0.45028 -0.42742 -0.38854 -0.38468 -0.30678 1 1 C 1S -0.05420 0.01157 -0.03910 -0.00213 0.00199 2 1PX 0.29090 0.09058 -0.04200 0.05246 -0.02030 3 1PY 0.02831 0.36553 -0.05352 -0.02803 0.04069 4 1PZ -0.08563 -0.00163 -0.38628 0.30942 -0.24361 5 2 C 1S 0.05420 0.01157 -0.03911 0.00211 -0.00198 6 1PX -0.29091 0.09056 -0.04199 -0.05248 0.02031 7 1PY 0.02832 -0.36553 0.05352 -0.02803 0.04069 8 1PZ 0.08562 -0.00162 -0.38616 -0.30956 0.24362 9 3 C 1S 0.00815 -0.02164 0.02454 0.02326 -0.01728 10 1PX 0.33356 -0.09592 0.04871 0.08250 -0.02238 11 1PY -0.04278 0.29315 -0.03544 -0.01599 0.00208 12 1PZ 0.08037 0.07195 0.18662 -0.45747 -0.32433 13 4 C 1S 0.02835 0.01504 -0.00793 -0.00268 0.00434 14 1PX -0.30426 0.04567 -0.03444 -0.03476 0.02330 15 1PY -0.00485 -0.28405 0.01799 -0.00638 0.00354 16 1PZ 0.02791 0.11242 0.41662 -0.28432 -0.29066 17 5 C 1S -0.02836 0.01504 -0.00793 0.00267 -0.00434 18 1PX 0.30426 0.04568 -0.03446 0.03475 -0.02330 19 1PY -0.00487 0.28404 -0.01799 -0.00639 0.00353 20 1PZ -0.02795 0.11241 0.41653 0.28446 0.29065 21 6 C 1S -0.00815 -0.02165 0.02454 -0.02325 0.01728 22 1PX -0.33355 -0.09594 0.04873 -0.08249 0.02238 23 1PY -0.04276 -0.29316 0.03545 -0.01599 0.00208 24 1PZ -0.08040 0.07194 0.18647 0.45753 0.32433 25 7 C 1S 0.05003 -0.02164 0.03135 -0.02378 0.05168 26 1PX -0.27607 0.01239 0.07876 -0.10923 0.08530 27 1PY 0.00875 -0.16704 0.17469 -0.14334 0.17896 28 1PZ -0.12696 -0.13145 -0.29145 0.24714 -0.45233 29 8 C 1S -0.05003 -0.02164 0.03135 0.02380 -0.05169 30 1PX 0.27608 0.01241 0.07874 0.10926 -0.08531 31 1PY 0.00874 0.16705 -0.17464 -0.14340 0.17897 32 1PZ 0.12697 -0.13144 -0.29135 -0.24724 0.45233 33 9 H 1S -0.02647 0.24476 -0.02167 0.00176 -0.00679 34 10 H 1S 0.24028 -0.14439 0.02207 0.03206 -0.01044 35 11 H 1S -0.24027 -0.14440 0.02207 -0.03205 0.01044 36 12 H 1S 0.02645 0.24476 -0.02167 -0.00177 0.00679 37 13 H 1S -0.18725 -0.09755 0.04918 -0.06040 0.00857 38 14 H 1S 0.18727 -0.09754 0.04916 0.06041 -0.00857 39 15 H 1S 0.04569 0.15985 -0.06755 0.05288 -0.02689 40 16 H 1S -0.04570 0.15985 -0.06754 -0.05290 0.02690 21 22 23 24 25 V V V V V Eigenvalues -- -0.03180 0.03681 0.03781 0.09570 0.14754 1 1 C 1S 0.01030 -0.04231 -0.00119 0.05656 0.02270 2 1PX -0.00136 -0.00535 -0.01917 0.01766 0.10355 3 1PY 0.04589 -0.00934 0.03833 0.01191 0.44254 4 1PZ -0.24184 -0.37798 -0.35797 0.42612 0.00567 5 2 C 1S 0.01029 0.04231 -0.00115 -0.05656 -0.02274 6 1PX -0.00136 0.00537 -0.01917 -0.01767 -0.10340 7 1PY -0.04589 -0.00931 -0.03834 0.01191 0.44250 8 1PZ -0.24185 0.37826 -0.35768 -0.42611 -0.00568 9 3 C 1S -0.01587 -0.00222 -0.01727 0.00373 -0.08966 10 1PX -0.01466 -0.00921 -0.04007 -0.00880 -0.09502 11 1PY 0.01061 0.00381 0.01567 0.00155 0.21295 12 1PZ -0.34961 0.21906 0.44250 0.35933 -0.01027 13 4 C 1S 0.00019 -0.00155 -0.00145 -0.00209 -0.10147 14 1PX -0.00829 0.01212 0.00328 0.00740 0.02373 15 1PY -0.00113 0.00106 -0.00365 -0.00116 0.35691 16 1PZ 0.31796 -0.45562 -0.26262 -0.35413 0.00582 17 5 C 1S 0.00018 0.00155 -0.00145 0.00209 0.10147 18 1PX -0.00829 -0.01213 0.00327 -0.00740 -0.02368 19 1PY 0.00113 0.00105 0.00365 -0.00116 0.35690 20 1PZ 0.31795 0.45583 -0.26226 0.35413 -0.00582 21 6 C 1S -0.01587 0.00223 -0.01727 -0.00373 0.08971 22 1PX -0.01466 0.00924 -0.04007 0.00880 0.09516 23 1PY -0.01061 0.00383 -0.01567 0.00155 0.21299 24 1PZ -0.34961 -0.21942 0.44232 -0.35933 0.01028 25 7 C 1S -0.04443 -0.02544 -0.02241 0.00875 0.04187 26 1PX -0.06507 -0.06006 -0.05947 0.06615 -0.06131 27 1PY -0.14506 -0.09206 -0.09604 0.07045 0.09334 28 1PZ 0.43234 0.29056 0.29809 -0.21928 0.07477 29 8 C 1S -0.04445 0.02547 -0.02240 -0.00875 -0.04189 30 1PX -0.06508 0.06011 -0.05943 -0.06616 0.06137 31 1PY 0.14506 -0.09213 0.09597 0.07044 0.09335 32 1PZ 0.43234 -0.29078 0.29786 0.21927 -0.07475 33 9 H 1S 0.00896 0.00393 0.00769 -0.00699 -0.20845 34 10 H 1S -0.00450 0.00002 -0.00614 0.00075 -0.09233 35 11 H 1S -0.00450 -0.00002 -0.00614 -0.00075 0.09239 36 12 H 1S 0.00896 -0.00393 0.00768 0.00699 0.20845 37 13 H 1S 0.03235 0.04006 0.03384 -0.04399 -0.07423 38 14 H 1S 0.03235 -0.04009 0.03382 0.04399 0.07419 39 15 H 1S 0.00122 -0.01628 -0.00771 0.02471 0.12163 40 16 H 1S 0.00123 0.01628 -0.00769 -0.02471 -0.12161 26 27 28 29 30 V V V V V Eigenvalues -- 0.15062 0.16477 0.17296 0.18875 0.19745 1 1 C 1S -0.14607 0.35866 0.23946 0.24508 -0.24600 2 1PX 0.39823 -0.14665 -0.25065 0.03673 -0.24811 3 1PY 0.11838 0.37400 -0.13108 -0.16272 0.01683 4 1PZ -0.01653 -0.03224 -0.02168 -0.02328 0.05385 5 2 C 1S -0.14606 -0.35866 -0.23946 0.24513 0.24611 6 1PX 0.39826 0.14665 0.25066 0.03676 0.24828 7 1PY -0.11852 0.37400 -0.13108 0.16273 0.01690 8 1PZ -0.01653 0.03223 0.02168 -0.02329 -0.05388 9 3 C 1S 0.14851 0.08654 0.15471 -0.26025 -0.21494 10 1PX 0.39815 0.12084 0.38176 0.10978 0.20945 11 1PY -0.13430 -0.07143 -0.03161 0.28803 0.07768 12 1PZ 0.02788 -0.00164 0.01248 0.00328 0.01880 13 4 C 1S 0.00274 0.19249 -0.12542 0.18952 0.32041 14 1PX 0.15618 0.03954 0.13600 0.29211 0.16337 15 1PY 0.02299 -0.34052 0.34184 0.11854 0.03217 16 1PZ -0.00225 0.00506 0.00199 0.00757 -0.00270 17 5 C 1S 0.00269 -0.19248 0.12542 0.18949 -0.32038 18 1PX 0.15619 -0.03954 -0.13599 0.29210 -0.16365 19 1PY -0.02313 -0.34052 0.34183 -0.11854 0.03216 20 1PZ -0.00224 -0.00507 -0.00199 0.00757 0.00269 21 6 C 1S 0.14849 -0.08654 -0.15471 -0.26023 0.21514 22 1PX 0.39813 -0.12084 -0.38174 0.10977 -0.20954 23 1PY 0.13422 -0.07143 -0.03162 -0.28802 0.07772 24 1PZ 0.02788 0.00164 -0.01249 0.00327 -0.01880 25 7 C 1S -0.07096 -0.04896 -0.05258 -0.15241 0.18327 26 1PX 0.15461 -0.00054 0.00247 0.12820 -0.25629 27 1PY -0.03957 0.04090 -0.05170 -0.18632 0.13604 28 1PZ 0.04575 0.05011 -0.03671 -0.07632 0.01009 29 8 C 1S -0.07095 0.04896 0.05257 -0.15244 -0.18334 30 1PX 0.15459 0.00054 -0.00246 0.12825 0.25648 31 1PY 0.03953 0.04090 -0.05169 0.18633 0.13612 32 1PZ 0.04578 -0.05011 0.03671 -0.07632 -0.01010 33 9 H 1S 0.00753 0.00105 -0.12627 -0.08578 0.09949 34 10 H 1S 0.17661 0.05308 0.08048 0.05658 -0.13639 35 11 H 1S 0.17658 -0.05309 -0.08047 0.05660 0.13613 36 12 H 1S 0.00745 -0.00105 0.12627 -0.08580 -0.09961 37 13 H 1S -0.12179 0.00490 0.10042 0.11516 0.03449 38 14 H 1S -0.12181 -0.00491 -0.10042 0.11516 -0.03456 39 15 H 1S 0.05271 0.13315 -0.03135 -0.09704 -0.00967 40 16 H 1S 0.05275 -0.13315 0.03135 -0.09704 0.00965 31 32 33 34 35 V V V V V Eigenvalues -- 0.19854 0.21281 0.21592 0.22075 0.22186 1 1 C 1S -0.16582 0.18192 0.11722 -0.09011 0.02535 2 1PX -0.22669 0.25232 0.13348 0.05946 0.07185 3 1PY 0.10932 -0.09246 -0.10533 0.11009 -0.04037 4 1PZ 0.02767 -0.04266 -0.00405 0.02843 -0.03607 5 2 C 1S -0.16564 -0.18193 0.11718 -0.09010 -0.02533 6 1PX -0.22652 -0.25233 0.13344 0.05947 -0.07186 7 1PY -0.10930 -0.09248 0.10532 -0.11009 -0.04035 8 1PZ 0.02764 0.04267 -0.00405 0.02844 0.03606 9 3 C 1S -0.22583 -0.13608 -0.11871 0.24465 -0.23438 10 1PX 0.08792 0.17352 -0.12784 -0.00688 0.06801 11 1PY -0.01056 0.10106 -0.33796 0.10101 -0.12877 12 1PZ -0.00392 -0.00509 -0.00039 -0.00334 -0.00447 13 4 C 1S -0.07032 0.32902 -0.13047 -0.12328 -0.08530 14 1PX 0.30917 -0.04526 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0.33542 -0.32270 0.07786 0.12703 0.22355 35 11 H 1S 0.33554 0.32266 0.07792 0.12694 -0.22363 36 12 H 1S 0.18627 -0.00910 0.39370 -0.25932 -0.27530 37 13 H 1S 0.06265 -0.09226 0.13665 0.31314 -0.27124 38 14 H 1S 0.06264 0.09227 0.13666 0.31322 0.27120 39 15 H 1S 0.03692 -0.05139 -0.19009 -0.24341 0.21120 40 16 H 1S 0.03692 0.05140 -0.19007 -0.24347 -0.21113 36 37 38 39 40 V V V V V Eigenvalues -- 0.22525 0.22666 0.22996 0.23073 0.24088 1 1 C 1S 0.13942 -0.05156 -0.08992 0.08580 0.02952 2 1PX -0.02022 0.10815 -0.12823 0.08008 -0.18053 3 1PY -0.10366 -0.05641 -0.22238 -0.09828 0.08524 4 1PZ -0.02382 0.00009 -0.02787 -0.01040 -0.00951 5 2 C 1S 0.13939 0.05159 0.08994 0.08578 -0.02952 6 1PX -0.02024 -0.10816 0.12825 0.08006 0.18052 7 1PY 0.10366 -0.05639 -0.22235 0.09832 0.08524 8 1PZ -0.02381 -0.00010 0.02787 -0.01040 0.00951 9 3 C 1S 0.09169 -0.00527 0.22215 0.05862 0.08993 10 1PX -0.22626 0.03758 0.01955 -0.11176 -0.00593 11 1PY 0.09176 0.34695 0.12686 -0.00835 -0.09806 12 1PZ -0.00546 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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 0.84848 37 13 H 1S 0.00000 0.84035 38 14 H 1S 0.00000 0.00000 0.84035 39 15 H 1S 0.00000 0.00000 0.00000 0.85120 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85120 Gross orbital populations: 1 1 1 C 1S 1.08996 2 1PX 0.94723 3 1PY 0.95376 4 1PZ 0.95482 5 2 C 1S 1.08996 6 1PX 0.94723 7 1PY 0.95376 8 1PZ 0.95482 9 3 C 1S 1.11255 10 1PX 0.97966 11 1PY 1.07050 12 1PZ 1.00667 13 4 C 1S 1.10719 14 1PX 1.04504 15 1PY 0.99161 16 1PZ 0.99296 17 5 C 1S 1.10719 18 1PX 1.04504 19 1PY 0.99161 20 1PZ 0.99297 21 6 C 1S 1.11255 22 1PX 0.97966 23 1PY 1.07050 24 1PZ 1.00667 25 7 C 1S 1.13389 26 1PX 1.06559 27 1PY 1.11956 28 1PZ 1.03526 29 8 C 1S 1.13390 30 1PX 1.06559 31 1PY 1.11956 32 1PZ 1.03526 33 9 H 1S 0.84848 34 10 H 1S 0.85371 35 11 H 1S 0.85371 36 12 H 1S 0.84848 37 13 H 1S 0.84035 38 14 H 1S 0.84035 39 15 H 1S 0.85120 40 16 H 1S 0.85120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.945777 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.945777 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169377 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136797 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136802 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169373 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 4.354299 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.354299 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853711 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853711 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848484 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 0.840355 0.000000 0.000000 0.000000 14 H 0.000000 0.840355 0.000000 0.000000 15 H 0.000000 0.000000 0.851200 0.000000 16 H 0.000000 0.000000 0.000000 0.851201 Mulliken charges: 1 1 C 0.054223 2 C 0.054223 3 C -0.169377 4 C -0.136797 5 C -0.136802 6 C -0.169373 7 C -0.354299 8 C -0.354299 9 H 0.151517 10 H 0.146289 11 H 0.146289 12 H 0.151516 13 H 0.159645 14 H 0.159645 15 H 0.148800 16 H 0.148799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054223 2 C 0.054223 3 C -0.017860 4 C 0.009492 5 C 0.009487 6 C -0.017857 7 C -0.045853 8 C -0.045855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3725 Y= 0.0000 Z= 0.3879 Tot= 0.5378 N-N= 1.868101868624D+02 E-N=-3.235023358501D+02 KE=-2.477529313572D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.089958 -1.084027 2 O -1.004981 -0.997512 3 O -0.980038 -0.977154 4 O -0.890990 -0.883401 5 O -0.834132 -0.834047 6 O -0.765249 -0.754109 7 O -0.716800 -0.713725 8 O -0.625133 -0.606259 9 O -0.597249 -0.549327 10 O -0.583326 -0.587904 11 O -0.524855 -0.504963 12 O -0.523356 -0.486174 13 O -0.498096 -0.505598 14 O -0.497327 -0.476444 15 O -0.475248 -0.461693 16 O -0.450279 -0.426080 17 O -0.427423 -0.420915 18 O -0.388545 -0.396957 19 O -0.384676 -0.387685 20 O -0.306782 -0.333673 21 V -0.031805 -0.296673 22 V 0.036811 -0.252387 23 V 0.037809 -0.255619 24 V 0.095704 -0.218834 25 V 0.147544 -0.189823 26 V 0.150615 -0.185728 27 V 0.164768 -0.198385 28 V 0.172957 -0.177056 29 V 0.188749 -0.186821 30 V 0.197447 -0.193076 31 V 0.198540 -0.200005 32 V 0.212807 -0.195025 33 V 0.215919 -0.206596 34 V 0.220746 -0.221950 35 V 0.221863 -0.212885 36 V 0.225245 -0.202874 37 V 0.226655 -0.183891 38 V 0.229957 -0.197470 39 V 0.230734 -0.237317 40 V 0.240884 -0.222967 Total kinetic energy from orbitals=-2.477529313572D+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 0.037124164 0.021554265 -0.004702695 2 6 0.037136490 -0.021556170 -0.004703720 3 6 -0.008749120 -0.000935896 0.006943949 4 6 0.003648272 -0.008964957 -0.001502797 5 6 0.003647012 0.008964934 -0.001502538 6 6 -0.008747664 0.000935507 0.006942414 7 6 -0.037152115 0.005549466 -0.015192603 8 6 -0.037163989 -0.005549748 -0.015197774 9 1 -0.000047681 0.000196334 -0.000230756 10 1 0.000127537 0.000264882 -0.000391780 11 1 0.000127819 -0.000265050 -0.000391808 12 1 -0.000047734 -0.000196175 -0.000230661 13 1 0.004460841 -0.006399128 0.014533948 14 1 0.004462452 0.006399453 0.014537348 15 1 0.000586238 -0.002232496 0.000543928 16 1 0.000587480 0.002234780 0.000545546 ------------------------------------------------------------------- Cartesian Forces: Max 0.037163989 RMS 0.012922009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028171871 RMS 0.007075174 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01320 0.01603 0.01708 0.01844 0.01920 Eigenvalues --- 0.02037 0.02084 0.02188 0.02386 0.02429 Eigenvalues --- 0.02429 0.02776 0.02776 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21996 0.22410 0.24261 0.24419 Eigenvalues --- 0.24681 0.34825 0.34825 0.34867 0.34867 Eigenvalues --- 0.35292 0.35292 0.35377 0.35515 0.35515 Eigenvalues --- 0.35769 0.37209 0.38093 0.50163 0.50165 Eigenvalues --- 0.51555 0.53177 RFO step: Lambda=-2.23931563D-02 EMin= 1.32046692D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05234196 RMS(Int)= 0.01704332 Iteration 2 RMS(Cart)= 0.01525605 RMS(Int)= 0.00303365 Iteration 3 RMS(Cart)= 0.00060696 RMS(Int)= 0.00298616 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00298616 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00298616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 0.02185 0.00000 0.05672 0.05693 2.81565 R2 2.75392 0.00747 0.00000 0.01936 0.01946 2.77338 R3 2.59699 -0.02816 0.00000 -0.05374 -0.05374 2.54325 R4 2.75391 0.00747 0.00000 0.01936 0.01946 2.77337 R5 2.59701 -0.02817 0.00000 -0.05376 -0.05376 2.54325 R6 2.56041 -0.00498 0.00000 -0.00921 -0.00932 2.55109 R7 2.05960 -0.00020 0.00000 -0.00053 -0.00053 2.05906 R8 2.73630 0.00606 0.00000 0.01390 0.01369 2.74999 R9 2.05892 -0.00038 0.00000 -0.00101 -0.00101 2.05790 R10 2.56041 -0.00498 0.00000 -0.00921 -0.00932 2.55109 R11 2.05892 -0.00038 0.00000 -0.00102 -0.00102 2.05791 R12 2.05960 -0.00020 0.00000 -0.00053 -0.00053 2.05906 R13 2.05203 -0.00560 0.00000 -0.01493 -0.01493 2.03710 R14 2.04847 -0.00199 0.00000 -0.00527 -0.00527 2.04320 R15 2.05204 -0.00560 0.00000 -0.01493 -0.01493 2.03711 R16 2.04847 -0.00199 0.00000 -0.00527 -0.00527 2.04320 A1 2.05908 -0.00398 0.00000 -0.01077 -0.01094 2.04815 A2 2.09119 0.01273 0.00000 0.04995 0.04914 2.14033 A3 2.11850 -0.00834 0.00000 -0.02830 -0.02936 2.08913 A4 2.05909 -0.00398 0.00000 -0.01077 -0.01094 2.04815 A5 2.09117 0.01273 0.00000 0.04996 0.04915 2.14032 A6 2.11850 -0.00834 0.00000 -0.02831 -0.02937 2.08914 A7 2.11905 0.00207 0.00000 0.00705 0.00725 2.12630 A8 2.04452 -0.00109 0.00000 -0.00386 -0.00398 2.04054 A9 2.11948 -0.00099 0.00000 -0.00328 -0.00338 2.11610 A10 2.10476 0.00193 0.00000 0.00408 0.00393 2.10870 A11 2.12273 -0.00086 0.00000 -0.00143 -0.00143 2.12130 A12 2.05568 -0.00107 0.00000 -0.00257 -0.00256 2.05311 A13 2.10477 0.00193 0.00000 0.00408 0.00393 2.10870 A14 2.05568 -0.00107 0.00000 -0.00257 -0.00256 2.05311 A15 2.12273 -0.00086 0.00000 -0.00143 -0.00143 2.12130 A16 2.11905 0.00207 0.00000 0.00705 0.00725 2.12630 A17 2.04452 -0.00109 0.00000 -0.00386 -0.00398 2.04054 A18 2.11949 -0.00099 0.00000 -0.00328 -0.00338 2.11610 A19 2.16691 0.00109 0.00000 0.02447 0.01428 2.18119 A20 2.11522 0.00171 0.00000 0.02793 0.01774 2.13296 A21 1.95092 0.00112 0.00000 0.02571 0.01549 1.96641 A22 2.16688 0.00110 0.00000 0.02450 0.01430 2.18119 A23 2.11521 0.00171 0.00000 0.02795 0.01774 2.13296 A24 1.95093 0.00112 0.00000 0.02572 0.01549 1.96642 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -2.96251 -0.00165 0.00000 -0.06382 -0.06530 -3.02781 D3 2.96254 0.00165 0.00000 0.06382 0.06530 3.02784 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 -0.02535 0.00107 0.00000 0.01636 0.01583 -0.00951 D6 3.13339 0.00134 0.00000 0.02258 0.02205 -3.12774 D7 -2.98493 -0.00288 0.00000 -0.05698 -0.05590 -3.04083 D8 0.17381 -0.00262 0.00000 -0.05077 -0.04968 0.12413 D9 0.64266 -0.01415 0.00000 -0.30270 -0.30338 0.33928 D10 -2.86167 -0.00018 0.00000 -0.02418 -0.02421 -2.88588 D11 -2.68424 -0.01189 0.00000 -0.23444 -0.23441 -2.91865 D12 0.09462 0.00208 0.00000 0.04408 0.04475 0.13937 D13 0.02534 -0.00107 0.00000 -0.01636 -0.01583 0.00951 D14 -3.13340 -0.00134 0.00000 -0.02258 -0.02205 3.12773 D15 2.98491 0.00288 0.00000 0.05698 0.05590 3.04081 D16 -0.17383 0.00262 0.00000 0.05077 0.04968 -0.12415 D17 -0.64275 0.01415 0.00000 0.30276 0.30344 -0.33931 D18 2.86170 0.00018 0.00000 0.02414 0.02417 2.88587 D19 2.68416 0.01189 0.00000 0.23450 0.23447 2.91863 D20 -0.09458 -0.00208 0.00000 -0.04412 -0.04479 -0.13937 D21 -0.02600 0.00102 0.00000 0.01657 0.01616 -0.00984 D22 3.12068 0.00005 0.00000 -0.00206 -0.00219 3.11849 D23 3.13348 0.00129 0.00000 0.02306 0.02265 -3.12706 D24 -0.00302 0.00032 0.00000 0.00443 0.00429 0.00127 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.13669 -0.00093 0.00000 -0.01793 -0.01766 3.12884 D27 3.13670 0.00093 0.00000 0.01793 0.01766 -3.12883 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.02600 -0.00102 0.00000 -0.01657 -0.01616 0.00984 D30 -3.13348 -0.00129 0.00000 -0.02305 -0.02265 3.12706 D31 -3.12068 -0.00005 0.00000 0.00206 0.00219 -3.11849 D32 0.00302 -0.00032 0.00000 -0.00443 -0.00429 -0.00127 Item Value Threshold Converged? Maximum Force 0.028172 0.000450 NO RMS Force 0.007075 0.000300 NO Maximum Displacement 0.205309 0.001800 NO RMS Displacement 0.064262 0.001200 NO Predicted change in Energy=-1.517221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629551 0.744988 -0.646120 2 6 0 -0.629540 -0.744991 -0.646111 3 6 0 -1.791839 -1.419264 -0.055954 4 6 0 -2.830463 -0.727633 0.459164 5 6 0 -2.830473 0.727599 0.459162 6 6 0 -1.791862 1.419244 -0.055961 7 6 0 0.432748 1.470718 -1.041215 8 6 0 0.432784 -1.470698 -1.041180 9 1 0 -1.790572 -2.508759 -0.071690 10 1 0 -3.700161 -1.232752 0.876768 11 1 0 -3.700177 1.232706 0.876768 12 1 0 -1.790612 2.508740 -0.071700 13 1 0 1.238989 1.102419 -1.654722 14 1 0 1.239014 -1.102390 -1.654698 15 1 0 0.520966 2.526855 -0.827160 16 1 0 0.521025 -2.526830 -0.827107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489979 0.000000 3 C 2.526499 1.467606 0.000000 4 C 2.869543 2.462924 1.349977 0.000000 5 C 2.462927 2.869539 2.439902 1.455232 0.000000 6 C 1.467609 2.526496 2.838508 2.439903 1.349977 7 C 1.345832 2.488760 3.777767 4.210989 3.667693 8 C 2.488754 1.345832 2.433570 3.667691 4.210984 9 H 3.502116 2.188341 1.089610 2.129692 3.440525 10 H 3.957182 3.462049 2.132240 1.088996 2.184886 11 H 3.462052 3.957178 3.397744 2.184885 1.088997 12 H 2.188342 3.502114 3.928035 3.440525 2.129692 13 H 2.153248 2.814538 4.254511 4.937413 4.601035 14 H 2.814529 2.153248 3.441288 4.601032 4.937407 15 H 2.128735 3.472956 4.638500 4.845451 4.015481 16 H 3.472950 2.128734 2.677820 4.015479 4.845445 6 7 8 9 10 6 C 0.000000 7 C 2.433571 0.000000 8 C 3.777761 2.941416 0.000000 9 H 3.928035 4.660405 2.638332 0.000000 10 H 3.397745 5.297957 4.562497 2.484813 0.000000 11 H 2.132240 4.562498 5.297951 4.306359 2.465457 12 H 1.089610 2.638329 4.660398 5.017499 4.306359 13 H 3.441290 1.077988 2.765382 4.972409 6.021351 14 H 4.254505 2.765377 1.077990 3.696239 5.551645 15 H 2.677821 1.081216 4.004250 5.592080 5.903891 16 H 4.638493 4.004251 1.081216 2.431967 4.732466 11 12 13 14 15 11 H 0.000000 12 H 2.484813 0.000000 13 H 5.551647 3.696239 0.000000 14 H 6.021346 4.972402 2.204810 0.000000 15 H 4.732467 2.431962 1.797063 3.791021 0.000000 16 H 5.903884 5.592072 3.791025 1.797066 5.053686 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 0.617620 -0.744986 0.054734 2 6 0 0.617609 0.744993 0.054736 3 6 0 -0.685246 1.419252 0.012163 4 6 0 -1.844272 0.727608 -0.014802 5 6 0 -1.844264 -0.727624 -0.014810 6 6 0 -0.685232 -1.419256 0.012151 7 6 0 1.747297 -1.470702 -0.037074 8 6 0 1.747281 1.470714 -0.037092 9 1 0 -0.677449 2.508747 0.025893 10 1 0 -2.808988 1.232716 -0.024927 11 1 0 -2.808975 -1.232741 -0.024945 12 1 0 -0.677424 -2.508752 0.025870 13 1 0 2.737452 -1.102394 0.177406 14 1 0 2.737439 1.102415 0.177396 15 1 0 1.736606 -2.526837 -0.268358 16 1 0 1.736581 2.526848 -0.268382 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2052175 2.3656919 1.3634820 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 186.6736314920 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene\hnt14_xylyleneoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000578 -0.000001 Ang= -0.07 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) = 0.923323689748E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0037 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 0.006733636 -0.003036178 0.000859558 2 6 0.006736407 0.003037781 0.000860098 3 6 -0.005216030 0.001949476 0.003155785 4 6 0.001293011 -0.003025750 -0.001077290 5 6 0.001292529 0.003025762 -0.001077124 6 6 -0.005214435 -0.001949783 0.003155147 7 6 -0.005151985 0.002786401 -0.005878567 8 6 -0.005152057 -0.002787548 -0.005880332 9 1 0.000519367 -0.000084198 0.000057868 10 1 -0.000060429 0.000533334 0.000359378 11 1 -0.000060320 -0.000533393 0.000359290 12 1 0.000519312 0.000084217 0.000057896 13 1 0.002600175 -0.002943584 0.005444739 14 1 0.002600187 0.002943559 0.005445643 15 1 -0.000719847 0.000667177 -0.002921062 16 1 -0.000719520 -0.000667272 -0.002921030 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736407 RMS 0.003111897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006370086 RMS 0.001856034 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-02 DEPred=-1.52D-02 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-01 DXNew= 5.0454D-01 1.7539D+00 Trust test= 9.62D-01 RLast= 5.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01321 0.01552 0.01682 0.01836 0.01869 Eigenvalues --- 0.02028 0.02077 0.02084 0.02186 0.02385 Eigenvalues --- 0.02429 0.02447 0.03260 0.15992 0.15996 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.22000 0.22304 0.24375 0.24764 Eigenvalues --- 0.25643 0.34825 0.34825 0.34864 0.34867 Eigenvalues --- 0.35018 0.35292 0.35311 0.35515 0.35515 Eigenvalues --- 0.35785 0.37434 0.38405 0.49365 0.50164 Eigenvalues --- 0.51603 0.53189 RFO step: Lambda=-5.03727671D-03 EMin= 1.32079285D-02 Quartic linear search produced a step of 0.41957. Iteration 1 RMS(Cart)= 0.07147879 RMS(Int)= 0.01123475 Iteration 2 RMS(Cart)= 0.01073621 RMS(Int)= 0.00161054 Iteration 3 RMS(Cart)= 0.00024906 RMS(Int)= 0.00159343 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00159343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81565 -0.00244 0.02389 -0.02676 -0.00242 2.81323 R2 2.77338 0.00378 0.00816 0.00769 0.01606 2.78944 R3 2.54325 -0.00132 -0.02255 0.01265 -0.00990 2.53336 R4 2.77337 0.00378 0.00817 0.00769 0.01607 2.78944 R5 2.54325 -0.00132 -0.02256 0.01266 -0.00990 2.53336 R6 2.55109 -0.00222 -0.00391 -0.00272 -0.00687 2.54422 R7 2.05906 0.00008 -0.00022 0.00049 0.00027 2.05933 R8 2.74999 0.00055 0.00574 -0.00203 0.00326 2.75325 R9 2.05790 -0.00006 -0.00043 0.00007 -0.00035 2.05755 R10 2.55109 -0.00222 -0.00391 -0.00272 -0.00687 2.54422 R11 2.05791 -0.00006 -0.00043 0.00007 -0.00035 2.05755 R12 2.05906 0.00008 -0.00022 0.00049 0.00027 2.05933 R13 2.03710 -0.00015 -0.00626 0.00404 -0.00223 2.03488 R14 2.04320 0.00001 -0.00221 0.00168 -0.00053 2.04267 R15 2.03711 -0.00015 -0.00627 0.00404 -0.00223 2.03487 R16 2.04320 0.00001 -0.00221 0.00168 -0.00053 2.04267 A1 2.04815 -0.00085 -0.00459 -0.00019 -0.00519 2.04295 A2 2.14033 -0.00045 0.02062 -0.01430 0.00418 2.14450 A3 2.08913 0.00148 -0.01232 0.02092 0.00644 2.09557 A4 2.04815 -0.00085 -0.00459 -0.00019 -0.00520 2.04295 A5 2.14032 -0.00045 0.02062 -0.01429 0.00418 2.14450 A6 2.08914 0.00148 -0.01232 0.02092 0.00643 2.09557 A7 2.12630 0.00118 0.00304 0.00393 0.00737 2.13367 A8 2.04054 -0.00103 -0.00167 -0.00539 -0.00730 2.03325 A9 2.11610 -0.00015 -0.00142 0.00177 0.00011 2.11622 A10 2.10870 -0.00033 0.00165 -0.00361 -0.00221 2.10648 A11 2.12130 0.00075 -0.00060 0.00657 0.00607 2.12737 A12 2.05311 -0.00043 -0.00108 -0.00293 -0.00391 2.04921 A13 2.10870 -0.00033 0.00165 -0.00361 -0.00221 2.10648 A14 2.05311 -0.00043 -0.00107 -0.00293 -0.00391 2.04921 A15 2.12130 0.00075 -0.00060 0.00657 0.00607 2.12737 A16 2.12630 0.00118 0.00304 0.00393 0.00737 2.13367 A17 2.04054 -0.00103 -0.00167 -0.00539 -0.00730 2.03324 A18 2.11610 -0.00015 -0.00142 0.00177 0.00011 2.11622 A19 2.18119 -0.00219 0.00599 -0.01907 -0.01823 2.16295 A20 2.13296 0.00196 0.00744 0.01449 0.01678 2.14974 A21 1.96641 0.00041 0.00650 0.00273 0.00407 1.97049 A22 2.18119 -0.00219 0.00600 -0.01908 -0.01823 2.16296 A23 2.13296 0.00196 0.00744 0.01449 0.01678 2.14973 A24 1.96642 0.00041 0.00650 0.00273 0.00407 1.97049 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.02781 -0.00187 -0.02740 -0.06684 -0.09462 -3.12243 D3 3.02784 0.00187 0.02740 0.06684 0.09462 3.12246 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -0.00951 0.00052 0.00664 0.01662 0.02298 0.01347 D6 -3.12774 0.00030 0.00925 0.00165 0.01065 -3.11709 D7 -3.04083 -0.00117 -0.02345 -0.04582 -0.06871 -3.10954 D8 0.12413 -0.00139 -0.02084 -0.06078 -0.08105 0.04309 D9 0.33928 -0.00637 -0.12729 -0.13775 -0.26540 0.07388 D10 -2.88588 -0.00348 -0.01016 -0.16712 -0.17765 -3.06353 D11 -2.91865 -0.00460 -0.09835 -0.07079 -0.16877 -3.08742 D12 0.13937 -0.00171 0.01878 -0.10016 -0.08102 0.05835 D13 0.00951 -0.00052 -0.00664 -0.01663 -0.02299 -0.01349 D14 3.12773 -0.00030 -0.00925 -0.00166 -0.01066 3.11708 D15 3.04081 0.00117 0.02345 0.04582 0.06872 3.10952 D16 -0.12415 0.00139 0.02084 0.06079 0.08105 -0.04310 D17 -0.33931 0.00637 0.12731 0.13776 0.26543 -0.07388 D18 2.88587 0.00348 0.01014 0.16715 0.17767 3.06354 D19 2.91863 0.00460 0.09838 0.07079 0.16879 3.08742 D20 -0.13937 0.00171 -0.01879 0.10018 0.08103 -0.05834 D21 -0.00984 0.00053 0.00678 0.01722 0.02380 0.01396 D22 3.11849 0.00041 -0.00092 0.02084 0.01985 3.13835 D23 -3.12706 0.00032 0.00950 0.00170 0.01097 -3.11609 D24 0.00127 0.00020 0.00180 0.00532 0.00703 0.00830 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.12884 -0.00011 -0.00741 0.00355 -0.00370 3.12514 D27 -3.12883 0.00011 0.00741 -0.00355 0.00370 -3.12513 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00984 -0.00053 -0.00678 -0.01721 -0.02379 -0.01396 D30 3.12706 -0.00032 -0.00950 -0.00170 -0.01097 3.11609 D31 -3.11849 -0.00041 0.00092 -0.02083 -0.01985 -3.13834 D32 -0.00127 -0.00020 -0.00180 -0.00532 -0.00703 -0.00830 Item Value Threshold Converged? Maximum Force 0.006370 0.000450 NO RMS Force 0.001856 0.000300 NO Maximum Displacement 0.334165 0.001800 NO RMS Displacement 0.077641 0.001200 NO Predicted change in Energy=-4.437882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604021 0.744349 -0.602957 2 6 0 -0.604004 -0.744349 -0.602945 3 6 0 -1.792078 -1.415704 -0.040222 4 6 0 -2.831740 -0.728496 0.469181 5 6 0 -2.831751 0.728463 0.469179 6 6 0 -1.792102 1.415686 -0.040229 7 6 0 0.422598 1.471965 -1.065369 8 6 0 0.422636 -1.471948 -1.065335 9 1 0 -1.792861 -2.505144 -0.066293 10 1 0 -3.706594 -1.229757 0.880126 11 1 0 -3.706611 1.229712 0.880127 12 1 0 -1.792902 2.505126 -0.066302 13 1 0 1.296725 1.049804 -1.531417 14 1 0 1.296761 -1.049776 -1.531377 15 1 0 0.458081 2.550574 -1.003983 16 1 0 0.458138 -2.550555 -1.003939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488699 0.000000 3 C 2.528632 1.476108 0.000000 4 C 2.877757 2.472349 1.346344 0.000000 5 C 2.472349 2.877756 2.436772 1.456958 0.000000 6 C 1.476107 2.528632 2.831390 2.436772 1.346344 7 C 1.340595 2.485919 3.780786 4.217533 3.674019 8 C 2.485919 1.340595 2.441102 3.674020 4.217532 9 H 3.501508 2.191295 1.089752 2.126612 3.438348 10 H 3.965172 3.472921 2.132366 1.088810 2.183770 11 H 3.472921 3.965172 3.392742 2.183770 1.088810 12 H 2.191294 3.501507 3.920917 3.438348 2.126613 13 H 2.137329 2.773773 4.224109 4.920261 4.598909 14 H 2.773773 2.137330 3.449402 4.598909 4.920261 15 H 2.133384 3.485021 4.660837 4.872927 4.038971 16 H 3.485020 2.133383 2.698168 4.038970 4.872926 6 7 8 9 10 6 C 0.000000 7 C 2.441101 0.000000 8 C 3.780785 2.943913 0.000000 9 H 3.920917 4.660880 2.640834 0.000000 10 H 3.392742 5.304194 4.570997 2.486904 0.000000 11 H 2.132366 4.570996 5.304193 4.302011 2.459469 12 H 1.089752 2.640832 4.660879 5.010270 4.302011 13 H 3.449401 1.076810 2.709335 4.932523 6.003760 14 H 4.224109 2.709336 1.076809 3.716225 5.557094 15 H 2.698168 1.080937 4.023146 5.613045 5.931718 16 H 4.660836 4.023146 1.080936 2.438901 4.758067 11 12 13 14 15 11 H 0.000000 12 H 2.486904 0.000000 13 H 5.557093 3.716223 0.000000 14 H 6.003760 4.932523 2.099580 0.000000 15 H 4.758067 2.438899 1.798283 3.734172 0.000000 16 H 5.931716 5.613043 3.734173 1.798282 5.101129 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 0.623651 -0.744349 0.011165 2 6 0 0.623650 0.744350 0.011163 3 6 0 -0.690954 1.415695 0.008458 4 6 0 -1.848564 0.728478 -0.009278 5 6 0 -1.848563 -0.728480 -0.009287 6 6 0 -0.690952 -1.415695 0.008445 7 6 0 1.749445 -1.471956 -0.008064 8 6 0 1.749443 1.471957 -0.008081 9 1 0 -0.680559 2.505135 0.032386 10 1 0 -2.815131 1.229732 -0.008174 11 1 0 -2.815129 -1.229736 -0.008192 12 1 0 -0.680555 -2.505135 0.032362 13 1 0 2.738832 -1.049788 0.040998 14 1 0 2.738832 1.049792 0.040968 15 1 0 1.755390 -2.550563 -0.078729 16 1 0 1.755385 2.550565 -0.078742 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2150385 2.3562400 1.3599178 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 186.6638552643 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene\hnt14_xylyleneoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000036 0.000002 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) = 0.876929843489E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 -0.004346458 -0.001868487 0.001805600 2 6 -0.004346620 0.001868416 0.001804991 3 6 0.001426014 0.000461076 -0.000296190 4 6 -0.000411389 -0.000487166 -0.000342731 5 6 -0.000411616 0.000487179 -0.000342709 6 6 0.001425903 -0.000460974 -0.000296273 7 6 0.001309150 0.003023877 -0.000626699 8 6 0.001308701 -0.003023987 -0.000626819 9 1 0.000697863 -0.000113093 0.000208136 10 1 0.000009742 0.000129525 0.000263587 11 1 0.000009761 -0.000129532 0.000263598 12 1 0.000697802 0.000113155 0.000208197 13 1 0.001779040 -0.000751222 0.000413179 14 1 0.001779131 0.000751411 0.000413229 15 1 -0.000463601 -0.000240634 -0.001424671 16 1 -0.000463422 0.000240455 -0.001424428 ------------------------------------------------------------------- Cartesian Forces: Max 0.004346620 RMS 0.001393176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003677845 RMS 0.000867939 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 Update second derivatives using D2CorX and points 2 3 DE= -4.64D-03 DEPred=-4.44D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 8.4853D-01 1.6991D+00 Trust test= 1.05D+00 RLast= 5.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01321 0.01504 0.01666 0.01800 0.01832 Eigenvalues --- 0.01940 0.02051 0.02088 0.02187 0.02389 Eigenvalues --- 0.02429 0.02429 0.03296 0.15922 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16052 0.21999 0.22372 0.24443 0.24993 Eigenvalues --- 0.25712 0.34825 0.34825 0.34866 0.34867 Eigenvalues --- 0.35292 0.35301 0.35454 0.35515 0.35550 Eigenvalues --- 0.35777 0.37641 0.38587 0.50059 0.50164 Eigenvalues --- 0.51596 0.53162 RFO step: Lambda=-3.60306887D-04 EMin= 1.32093549D-02 Quartic linear search produced a step of 0.25436. Iteration 1 RMS(Cart)= 0.02817872 RMS(Int)= 0.00089513 Iteration 2 RMS(Cart)= 0.00093531 RMS(Int)= 0.00014429 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00014429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81323 -0.00056 -0.00062 0.00076 0.00024 2.81347 R2 2.78944 -0.00178 0.00409 -0.00843 -0.00431 2.78513 R3 2.53336 0.00368 -0.00252 0.00882 0.00630 2.53966 R4 2.78944 -0.00178 0.00409 -0.00844 -0.00431 2.78513 R5 2.53336 0.00368 -0.00252 0.00882 0.00630 2.53966 R6 2.54422 0.00047 -0.00175 0.00212 0.00033 2.54455 R7 2.05933 0.00011 0.00007 0.00031 0.00038 2.05971 R8 2.75325 0.00074 0.00083 0.00258 0.00331 2.75657 R9 2.05755 0.00003 -0.00009 0.00014 0.00005 2.05761 R10 2.54422 0.00047 -0.00175 0.00212 0.00033 2.54455 R11 2.05755 0.00003 -0.00009 0.00014 0.00005 2.05761 R12 2.05933 0.00011 0.00007 0.00031 0.00038 2.05971 R13 2.03488 0.00156 -0.00057 0.00533 0.00477 2.03964 R14 2.04267 -0.00034 -0.00013 -0.00131 -0.00144 2.04123 R15 2.03487 0.00156 -0.00057 0.00534 0.00477 2.03964 R16 2.04267 -0.00034 -0.00013 -0.00131 -0.00144 2.04123 A1 2.04295 0.00048 -0.00132 0.00247 0.00105 2.04400 A2 2.14450 -0.00047 0.00106 -0.00056 0.00000 2.14450 A3 2.09557 -0.00001 0.00164 -0.00203 -0.00089 2.09468 A4 2.04295 0.00048 -0.00132 0.00247 0.00105 2.04400 A5 2.14450 -0.00047 0.00106 -0.00056 0.00000 2.14450 A6 2.09557 -0.00001 0.00164 -0.00203 -0.00089 2.09468 A7 2.13367 -0.00025 0.00188 -0.00249 -0.00053 2.13314 A8 2.03325 -0.00043 -0.00186 -0.00230 -0.00424 2.02900 A9 2.11622 0.00068 0.00003 0.00487 0.00482 2.12104 A10 2.10648 -0.00023 -0.00056 0.00014 -0.00048 2.10600 A11 2.12737 0.00029 0.00154 0.00039 0.00191 2.12929 A12 2.04921 -0.00005 -0.00099 -0.00029 -0.00131 2.04790 A13 2.10648 -0.00023 -0.00056 0.00014 -0.00048 2.10600 A14 2.04921 -0.00005 -0.00099 -0.00029 -0.00131 2.04790 A15 2.12737 0.00029 0.00154 0.00039 0.00191 2.12929 A16 2.13367 -0.00025 0.00187 -0.00249 -0.00053 2.13314 A17 2.03324 -0.00043 -0.00186 -0.00230 -0.00424 2.02900 A18 2.11622 0.00068 0.00003 0.00487 0.00482 2.12104 A19 2.16295 -0.00025 -0.00464 0.00186 -0.00303 2.15993 A20 2.14974 0.00036 0.00427 -0.00033 0.00369 2.15343 A21 1.97049 -0.00011 0.00104 -0.00145 -0.00066 1.96983 A22 2.16296 -0.00025 -0.00464 0.00185 -0.00303 2.15993 A23 2.14973 0.00036 0.00427 -0.00033 0.00369 2.15343 A24 1.97049 -0.00011 0.00104 -0.00145 -0.00066 1.96982 D1 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D2 -3.12243 -0.00019 -0.02407 0.00736 -0.01666 -3.13910 D3 3.12246 0.00019 0.02407 -0.00736 0.01667 3.13912 D4 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 D5 0.01347 -0.00004 0.00585 -0.00979 -0.00397 0.00950 D6 -3.11709 -0.00024 0.00271 -0.01788 -0.01515 -3.13224 D7 -3.10954 -0.00022 -0.01748 -0.00267 -0.02014 -3.12968 D8 0.04309 -0.00041 -0.02061 -0.01076 -0.03133 0.01175 D9 0.07388 -0.00112 -0.06751 -0.00539 -0.07294 0.00094 D10 -3.06353 -0.00135 -0.04519 -0.02844 -0.07367 -3.13721 D11 -3.08742 -0.00092 -0.04293 -0.01290 -0.05578 3.13999 D12 0.05835 -0.00115 -0.02061 -0.03596 -0.05652 0.00184 D13 -0.01349 0.00004 -0.00585 0.00980 0.00397 -0.00952 D14 3.11708 0.00024 -0.00271 0.01788 0.01516 3.13223 D15 3.10952 0.00022 0.01748 0.00267 0.02014 3.12966 D16 -0.04310 0.00041 0.02062 0.01075 0.03133 -0.01177 D17 -0.07388 0.00112 0.06752 0.00538 0.07294 -0.00094 D18 3.06354 0.00135 0.04519 0.02842 0.07366 3.13720 D19 3.08742 0.00092 0.04293 0.01291 0.05580 -3.13997 D20 -0.05834 0.00115 0.02061 0.03595 0.05651 -0.00183 D21 0.01396 -0.00005 0.00605 -0.01016 -0.00412 0.00984 D22 3.13835 0.00019 0.00505 0.00663 0.01170 -3.13314 D23 -3.11609 -0.00024 0.00279 -0.01858 -0.01583 -3.13191 D24 0.00830 0.00000 0.00179 -0.00178 -0.00001 0.00829 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.12514 0.00024 -0.00094 0.01607 0.01513 3.14027 D27 -3.12513 -0.00024 0.00094 -0.01607 -0.01513 -3.14026 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.01396 0.00005 -0.00605 0.01016 0.00412 -0.00984 D30 3.11609 0.00024 -0.00279 0.01858 0.01583 3.13192 D31 -3.13834 -0.00019 -0.00505 -0.00663 -0.01170 3.13314 D32 -0.00830 0.00000 -0.00179 0.00178 0.00001 -0.00829 Item Value Threshold Converged? Maximum Force 0.003678 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.123838 0.001800 NO RMS Displacement 0.028165 0.001200 NO Predicted change in Energy=-3.867754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603255 0.744413 -0.592838 2 6 0 -0.603240 -0.744412 -0.592830 3 6 0 -1.791283 -1.416108 -0.036458 4 6 0 -2.835555 -0.729373 0.464540 5 6 0 -2.835566 0.729340 0.464540 6 6 0 -1.791307 1.416091 -0.036463 7 6 0 0.420140 1.473835 -1.069025 8 6 0 0.420177 -1.473819 -1.068993 9 1 0 -1.780366 -2.505900 -0.051664 10 1 0 -3.708180 -1.229383 0.881772 11 1 0 -3.708198 1.229337 0.881774 12 1 0 -1.780406 2.505884 -0.051669 13 1 0 1.318064 1.045630 -1.487754 14 1 0 1.318101 -1.045601 -1.487707 15 1 0 0.430545 2.553959 -1.069515 16 1 0 0.430605 -2.553942 -1.069466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488824 0.000000 3 C 2.527611 1.473829 0.000000 4 C 2.876326 2.470119 1.346517 0.000000 5 C 2.470119 2.876327 2.438129 1.458713 0.000000 6 C 1.473829 2.527611 2.832199 2.438129 1.346517 7 C 1.343931 2.488913 3.782639 4.219656 3.675013 8 C 2.488913 1.343930 2.441314 3.675012 4.219656 9 H 3.498999 2.186625 1.089953 2.129775 3.441903 10 H 3.963698 3.471355 2.133661 1.088838 2.184521 11 H 3.471355 3.963698 3.393537 2.184521 1.088838 12 H 2.186625 3.498999 3.922036 3.441903 2.129775 13 H 2.140811 2.774265 4.223085 4.920837 4.600449 14 H 2.774266 2.140811 3.451328 4.600449 4.920837 15 H 2.137854 3.489296 4.665314 4.878627 4.043518 16 H 3.489296 2.137854 2.701584 4.043517 4.878626 6 7 8 9 10 6 C 0.000000 7 C 2.441315 0.000000 8 C 3.782639 2.947654 0.000000 9 H 3.922036 4.659994 2.634870 0.000000 10 H 3.393537 5.306225 4.572589 2.493445 0.000000 11 H 2.133661 4.572590 5.306225 4.305792 2.458720 12 H 1.089953 2.634871 4.659994 5.011784 4.305791 13 H 3.451329 1.079333 2.707246 4.927067 6.004454 14 H 4.223086 2.707247 1.079333 3.714188 5.559830 15 H 2.701585 1.080174 4.027791 5.614830 5.937191 16 H 4.665314 4.027791 1.080174 2.434465 4.763542 11 12 13 14 15 11 H 0.000000 12 H 2.493445 0.000000 13 H 5.559831 3.714189 0.000000 14 H 6.004454 4.927068 2.091231 0.000000 15 H 4.763543 2.434466 1.799353 3.730881 0.000000 16 H 5.937190 5.614830 3.730880 1.799352 5.107901 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 0.621215 -0.744412 0.002548 2 6 0 0.621216 0.744412 0.002548 3 6 0 -0.690654 1.416100 0.004902 4 6 0 -1.848849 0.729356 -0.003859 5 6 0 -1.848849 -0.729356 -0.003867 6 6 0 -0.690654 -1.416100 0.004889 7 6 0 1.749967 -1.473827 -0.002268 8 6 0 1.749967 1.473827 -0.002285 9 1 0 -0.674310 2.505892 0.014024 10 1 0 -2.816076 1.229360 -0.009886 11 1 0 -2.816076 -1.229360 -0.009904 12 1 0 -0.674310 -2.505892 0.013998 13 1 0 2.740716 -1.045615 -0.005647 14 1 0 2.740716 1.045616 -0.005686 15 1 0 1.759597 -2.553951 -0.006265 16 1 0 1.759596 2.553950 -0.006285 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2111330 2.3561789 1.3590191 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 186.6245803578 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene\hnt14_xylyleneoptminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 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) = 0.873042124466E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 0.000140724 -0.000570705 -0.000217558 2 6 0.000140508 0.000571012 -0.000217079 3 6 0.000411986 0.000045220 -0.000161070 4 6 -0.000116551 0.000415071 0.000142584 5 6 -0.000116450 -0.000415052 0.000142637 6 6 0.000412120 -0.000045241 -0.000160784 7 6 -0.000408834 -0.000208128 0.000389256 8 6 -0.000408280 0.000207822 0.000389827 9 1 -0.000018016 -0.000071021 0.000189140 10 1 -0.000005841 0.000093782 -0.000154308 11 1 -0.000005857 -0.000093786 -0.000154369 12 1 -0.000018009 0.000070982 0.000189098 13 1 0.000128377 -0.000215988 -0.000115496 14 1 0.000128306 0.000216107 -0.000115884 15 1 -0.000132041 -0.000327569 -0.000072875 16 1 -0.000132141 0.000327494 -0.000073119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571012 RMS 0.000244871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001377244 RMS 0.000277133 Search for a local minimum. Step number 4 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 3 4 DE= -3.89D-04 DEPred=-3.87D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.4270D+00 5.9636D-01 Trust test= 1.01D+00 RLast= 1.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01321 0.01414 0.01665 0.01825 0.01833 Eigenvalues --- 0.01947 0.02052 0.02088 0.02189 0.02416 Eigenvalues --- 0.02429 0.02429 0.03299 0.15935 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16108 0.21999 0.22321 0.24446 0.25000 Eigenvalues --- 0.25671 0.34641 0.34825 0.34827 0.34867 Eigenvalues --- 0.34872 0.35292 0.35332 0.35515 0.35530 Eigenvalues --- 0.35780 0.37597 0.39089 0.50164 0.51596 Eigenvalues --- 0.51807 0.53263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.00955943D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02354 -0.02354 Iteration 1 RMS(Cart)= 0.00466791 RMS(Int)= 0.00000714 Iteration 2 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81347 -0.00138 0.00001 -0.00362 -0.00361 2.80986 R2 2.78513 -0.00024 -0.00010 -0.00076 -0.00086 2.78427 R3 2.53966 -0.00079 0.00015 -0.00171 -0.00156 2.53810 R4 2.78513 -0.00024 -0.00010 -0.00076 -0.00086 2.78427 R5 2.53966 -0.00079 0.00015 -0.00171 -0.00156 2.53810 R6 2.54455 0.00013 0.00001 0.00029 0.00029 2.54484 R7 2.05971 0.00007 0.00001 0.00020 0.00021 2.05992 R8 2.75657 -0.00043 0.00008 -0.00100 -0.00092 2.75565 R9 2.05761 -0.00010 0.00000 -0.00029 -0.00029 2.05732 R10 2.54455 0.00013 0.00001 0.00029 0.00029 2.54484 R11 2.05761 -0.00010 0.00000 -0.00029 -0.00029 2.05732 R12 2.05971 0.00007 0.00001 0.00020 0.00021 2.05992 R13 2.03964 0.00024 0.00011 0.00069 0.00080 2.04044 R14 2.04123 -0.00033 -0.00003 -0.00098 -0.00102 2.04022 R15 2.03964 0.00024 0.00011 0.00069 0.00080 2.04044 R16 2.04123 -0.00033 -0.00003 -0.00098 -0.00102 2.04022 A1 2.04400 0.00022 0.00002 0.00077 0.00080 2.04480 A2 2.14450 -0.00064 0.00000 -0.00238 -0.00238 2.14212 A3 2.09468 0.00042 -0.00002 0.00161 0.00159 2.09627 A4 2.04400 0.00022 0.00002 0.00077 0.00080 2.04480 A5 2.14450 -0.00064 0.00000 -0.00238 -0.00238 2.14212 A6 2.09468 0.00042 -0.00002 0.00161 0.00159 2.09627 A7 2.13314 -0.00018 -0.00001 -0.00079 -0.00080 2.13234 A8 2.02900 0.00019 -0.00010 0.00102 0.00092 2.02993 A9 2.12104 -0.00001 0.00011 -0.00023 -0.00012 2.12092 A10 2.10600 -0.00005 -0.00001 0.00005 0.00004 2.10604 A11 2.12929 0.00008 0.00005 0.00032 0.00036 2.12965 A12 2.04790 -0.00003 -0.00003 -0.00037 -0.00040 2.04750 A13 2.10600 -0.00005 -0.00001 0.00005 0.00004 2.10604 A14 2.04790 -0.00003 -0.00003 -0.00037 -0.00040 2.04750 A15 2.12929 0.00008 0.00005 0.00032 0.00036 2.12965 A16 2.13314 -0.00018 -0.00001 -0.00079 -0.00080 2.13234 A17 2.02900 0.00019 -0.00010 0.00102 0.00092 2.02993 A18 2.12104 -0.00001 0.00011 -0.00023 -0.00012 2.12092 A19 2.15993 -0.00012 -0.00007 -0.00067 -0.00075 2.15918 A20 2.15343 -0.00003 0.00009 -0.00023 -0.00015 2.15328 A21 1.96983 0.00015 -0.00002 0.00092 0.00090 1.97072 A22 2.15993 -0.00012 -0.00007 -0.00068 -0.00075 2.15918 A23 2.15343 -0.00003 0.00009 -0.00023 -0.00015 2.15328 A24 1.96982 0.00015 -0.00002 0.00092 0.00090 1.97072 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.13910 0.00000 -0.00039 -0.00085 -0.00124 -3.14034 D3 3.13912 0.00000 0.00039 0.00085 0.00124 3.14036 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00950 -0.00009 -0.00009 -0.00464 -0.00474 0.00476 D6 -3.13224 -0.00007 -0.00036 -0.00339 -0.00374 -3.13599 D7 -3.12968 -0.00009 -0.00047 -0.00546 -0.00594 -3.13562 D8 0.01175 -0.00006 -0.00074 -0.00420 -0.00494 0.00682 D9 0.00094 0.00004 -0.00172 -0.00052 -0.00224 -0.00130 D10 -3.13721 -0.00010 -0.00173 -0.00394 -0.00568 3.14030 D11 3.13999 0.00004 -0.00131 0.00034 -0.00097 3.13902 D12 0.00184 -0.00010 -0.00133 -0.00307 -0.00440 -0.00257 D13 -0.00952 0.00009 0.00009 0.00464 0.00473 -0.00478 D14 3.13223 0.00007 0.00036 0.00338 0.00374 3.13597 D15 3.12966 0.00009 0.00047 0.00546 0.00594 3.13560 D16 -0.01177 0.00006 0.00074 0.00420 0.00494 -0.00683 D17 -0.00094 -0.00004 0.00172 0.00052 0.00223 0.00130 D18 3.13720 0.00010 0.00173 0.00395 0.00569 -3.14029 D19 -3.13997 -0.00004 0.00131 -0.00036 0.00095 -3.13902 D20 -0.00183 0.00010 0.00133 0.00308 0.00441 0.00258 D21 0.00984 -0.00009 -0.00010 -0.00481 -0.00490 0.00494 D22 -3.13314 -0.00012 0.00028 -0.00533 -0.00505 -3.13819 D23 -3.13191 -0.00007 -0.00037 -0.00348 -0.00386 -3.13577 D24 0.00829 -0.00010 0.00000 -0.00401 -0.00401 0.00428 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14027 -0.00003 0.00036 -0.00050 -0.00014 3.14013 D27 -3.14026 0.00003 -0.00036 0.00050 0.00014 -3.14012 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00984 0.00009 0.00010 0.00481 0.00490 -0.00494 D30 3.13192 0.00007 0.00037 0.00348 0.00385 3.13577 D31 3.13314 0.00012 -0.00028 0.00533 0.00505 3.13819 D32 -0.00829 0.00010 0.00000 0.00401 0.00401 -0.00428 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.013913 0.001800 NO RMS Displacement 0.004669 0.001200 NO Predicted change in Energy=-1.180802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603252 0.743457 -0.590519 2 6 0 -0.603235 -0.743456 -0.590508 3 6 0 -1.789957 -1.415989 -0.033530 4 6 0 -2.836226 -0.729129 0.463534 5 6 0 -2.836237 0.729096 0.463533 6 6 0 -1.789981 1.415972 -0.033536 7 6 0 0.420089 1.469741 -1.069281 8 6 0 0.420127 -1.469725 -1.069247 9 1 0 -1.777611 -2.505918 -0.045380 10 1 0 -3.710553 -1.228680 0.877344 11 1 0 -3.710571 1.228635 0.877345 12 1 0 -1.777653 2.505901 -0.045388 13 1 0 1.317122 1.038268 -1.487653 14 1 0 1.317155 -1.038239 -1.487615 15 1 0 0.430499 2.549310 -1.075450 16 1 0 0.430559 -2.549293 -1.075406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486914 0.000000 3 C 2.526205 1.473375 0.000000 4 C 2.875015 2.469303 1.346673 0.000000 5 C 2.469303 2.875015 2.437860 1.458225 0.000000 6 C 1.473374 2.526205 2.831960 2.437860 1.346673 7 C 1.343103 2.484886 3.779486 4.217598 3.674470 8 C 2.484886 1.343103 2.441325 3.674470 4.217598 9 H 3.497819 2.186914 1.090064 2.129938 3.441656 10 H 3.962230 3.470656 2.133884 1.088686 2.183702 11 H 3.470656 3.962230 3.393005 2.183702 1.088686 12 H 2.186914 3.497819 3.921927 3.441656 2.129938 13 H 2.139999 2.768968 4.218031 4.917430 4.599251 14 H 2.768969 2.140000 3.451262 4.599251 4.917431 15 H 2.136563 3.485123 4.662576 4.877307 4.043911 16 H 3.485124 2.136563 2.701957 4.043911 4.877307 6 7 8 9 10 6 C 0.000000 7 C 2.441325 0.000000 8 C 3.779486 2.939465 0.000000 9 H 3.921927 4.656621 2.636675 0.000000 10 H 3.393005 5.304057 4.572727 2.493795 0.000000 11 H 2.133884 4.572727 5.304057 4.305187 2.457315 12 H 1.090064 2.636675 4.656621 5.011819 4.305187 13 H 3.451261 1.079756 2.696236 4.921258 6.000814 14 H 4.218032 2.696237 1.079756 3.716410 5.559420 15 H 2.701957 1.079637 4.019052 5.611784 5.935901 16 H 4.662576 4.019052 1.079637 2.436976 4.765087 11 12 13 14 15 11 H 0.000000 12 H 2.493795 0.000000 13 H 5.559419 3.716410 0.000000 14 H 6.000815 4.921259 2.076507 0.000000 15 H 4.765087 2.436976 1.799794 3.718406 0.000000 16 H 5.935901 5.611785 3.718405 1.799793 5.098603 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 0.620436 -0.743457 0.001179 2 6 0 0.620436 0.743457 0.001177 3 6 0 -0.690496 1.415980 0.002332 4 6 0 -1.848823 0.729113 -0.002097 5 6 0 -1.848823 -0.729112 -0.002106 6 6 0 -0.690496 -1.415980 0.002319 7 6 0 1.750234 -1.469733 -0.001205 8 6 0 1.750235 1.469732 -0.001223 9 1 0 -0.674288 2.505910 0.007811 10 1 0 -2.816132 1.228658 -0.004370 11 1 0 -2.816132 -1.228657 -0.004388 12 1 0 -0.674289 -2.505909 0.007785 13 1 0 2.740026 -1.038254 -0.004461 14 1 0 2.740026 1.038253 -0.004488 15 1 0 1.762288 -2.549302 -0.000065 16 1 0 1.762288 2.549301 -0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2197971 2.3561557 1.3605503 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 186.6850401151 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene\hnt14_xylyleneoptminPM6.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) = 0.872936678022E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 -0.000400899 -0.000013159 0.000226381 2 6 -0.000401072 0.000013085 0.000226080 3 6 -0.000032543 -0.000146682 -0.000092039 4 6 -0.000050147 0.000035955 0.000036254 5 6 -0.000050169 -0.000035962 0.000036198 6 6 -0.000032690 0.000146696 -0.000092190 7 6 0.000387179 0.000533894 -0.000215189 8 6 0.000386871 -0.000533916 -0.000215680 9 1 -0.000002322 0.000002854 0.000132787 10 1 -0.000007889 -0.000008626 -0.000037429 11 1 -0.000007876 0.000008627 -0.000037389 12 1 -0.000002308 -0.000002851 0.000132817 13 1 0.000078273 -0.000055542 -0.000078534 14 1 0.000078371 0.000055593 -0.000078325 15 1 0.000028564 -0.000021515 0.000028002 16 1 0.000028657 0.000021547 0.000028257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533916 RMS 0.000178678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718156 RMS 0.000143656 Search for a local minimum. Step number 5 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 3 4 5 DE= -1.05D-05 DEPred=-1.18D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.4270D+00 6.8378D-02 Trust test= 8.93D-01 RLast= 2.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01184 0.01321 0.01665 0.01832 0.01870 Eigenvalues --- 0.01963 0.02089 0.02106 0.02189 0.02245 Eigenvalues --- 0.02429 0.02429 0.03294 0.15867 0.15943 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16052 0.22000 0.22063 0.24447 0.25000 Eigenvalues --- 0.25646 0.34260 0.34825 0.34829 0.34867 Eigenvalues --- 0.34890 0.35292 0.35490 0.35515 0.35780 Eigenvalues --- 0.36498 0.37567 0.39986 0.50164 0.51595 Eigenvalues --- 0.53063 0.68112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.06939529D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89433 0.11720 -0.01153 Iteration 1 RMS(Cart)= 0.00171633 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80986 0.00053 0.00038 0.00025 0.00064 2.81050 R2 2.78427 0.00013 0.00004 0.00012 0.00016 2.78443 R3 2.53810 0.00072 0.00024 0.00082 0.00106 2.53916 R4 2.78427 0.00013 0.00004 0.00011 0.00016 2.78443 R5 2.53810 0.00072 0.00024 0.00082 0.00106 2.53916 R6 2.54484 0.00008 -0.00003 0.00021 0.00018 2.54502 R7 2.05992 0.00000 -0.00002 0.00004 0.00002 2.05994 R8 2.75565 0.00003 0.00014 -0.00027 -0.00013 2.75552 R9 2.05732 0.00000 0.00003 -0.00009 -0.00006 2.05726 R10 2.54484 0.00008 -0.00003 0.00021 0.00018 2.54502 R11 2.05732 0.00000 0.00003 -0.00009 -0.00006 2.05726 R12 2.05992 0.00000 -0.00002 0.00004 0.00002 2.05994 R13 2.04044 0.00012 -0.00003 0.00046 0.00043 2.04087 R14 2.04022 -0.00002 0.00009 -0.00030 -0.00021 2.04001 R15 2.04044 0.00012 -0.00003 0.00046 0.00043 2.04087 R16 2.04022 -0.00002 0.00009 -0.00030 -0.00021 2.04001 A1 2.04480 -0.00005 -0.00007 0.00009 0.00002 2.04482 A2 2.14212 0.00011 0.00025 -0.00035 -0.00010 2.14202 A3 2.09627 -0.00005 -0.00018 0.00026 0.00008 2.09634 A4 2.04480 -0.00005 -0.00007 0.00009 0.00002 2.04482 A5 2.14212 0.00011 0.00025 -0.00035 -0.00010 2.14202 A6 2.09627 -0.00005 -0.00018 0.00026 0.00008 2.09634 A7 2.13234 -0.00001 0.00008 -0.00028 -0.00020 2.13214 A8 2.02993 0.00007 -0.00015 0.00069 0.00054 2.03047 A9 2.12092 -0.00005 0.00007 -0.00041 -0.00034 2.12058 A10 2.10604 0.00006 -0.00001 0.00020 0.00019 2.10622 A11 2.12965 -0.00004 -0.00002 -0.00009 -0.00011 2.12954 A12 2.04750 -0.00002 0.00003 -0.00011 -0.00008 2.04742 A13 2.10604 0.00006 -0.00001 0.00020 0.00019 2.10622 A14 2.04750 -0.00002 0.00003 -0.00011 -0.00008 2.04742 A15 2.12965 -0.00004 -0.00002 -0.00009 -0.00011 2.12954 A16 2.13234 -0.00001 0.00008 -0.00028 -0.00020 2.13214 A17 2.02993 0.00007 -0.00015 0.00069 0.00054 2.03047 A18 2.12092 -0.00005 0.00007 -0.00041 -0.00034 2.12058 A19 2.15918 -0.00002 0.00004 -0.00026 -0.00022 2.15896 A20 2.15328 0.00003 0.00006 0.00003 0.00009 2.15337 A21 1.97072 0.00000 -0.00010 0.00023 0.00013 1.97085 A22 2.15918 -0.00002 0.00004 -0.00026 -0.00022 2.15896 A23 2.15328 0.00003 0.00006 0.00003 0.00009 2.15337 A24 1.97072 0.00000 -0.00010 0.00023 0.00013 1.97085 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14034 0.00000 -0.00006 -0.00038 -0.00044 -3.14077 D3 3.14036 0.00000 0.00006 0.00038 0.00044 3.14080 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00476 -0.00003 0.00045 -0.00278 -0.00232 0.00244 D6 -3.13599 -0.00006 0.00022 -0.00330 -0.00308 -3.13907 D7 -3.13562 -0.00003 0.00039 -0.00315 -0.00275 -3.13837 D8 0.00682 -0.00005 0.00016 -0.00367 -0.00351 0.00331 D9 -0.00130 0.00003 -0.00060 0.00129 0.00069 -0.00061 D10 3.14030 0.00003 -0.00025 0.00067 0.00042 3.14072 D11 3.13902 0.00003 -0.00054 0.00168 0.00114 3.14015 D12 -0.00257 0.00003 -0.00019 0.00105 0.00087 -0.00170 D13 -0.00478 0.00003 -0.00045 0.00278 0.00233 -0.00246 D14 3.13597 0.00006 -0.00022 0.00330 0.00308 3.13905 D15 3.13560 0.00003 -0.00039 0.00314 0.00275 3.13835 D16 -0.00683 0.00005 -0.00016 0.00367 0.00350 -0.00333 D17 0.00130 -0.00003 0.00061 -0.00129 -0.00068 0.00061 D18 -3.14029 -0.00003 0.00025 -0.00067 -0.00043 -3.14072 D19 -3.13902 -0.00003 0.00054 -0.00167 -0.00113 -3.14015 D20 0.00258 -0.00003 0.00019 -0.00106 -0.00087 0.00170 D21 0.00494 -0.00003 0.00047 -0.00288 -0.00241 0.00253 D22 -3.13819 -0.00002 0.00067 -0.00232 -0.00165 -3.13984 D23 -3.13577 -0.00006 0.00022 -0.00342 -0.00320 -3.13897 D24 0.00428 -0.00005 0.00042 -0.00287 -0.00245 0.00184 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14013 0.00001 0.00019 0.00053 0.00072 3.14085 D27 -3.14012 -0.00001 -0.00019 -0.00053 -0.00072 -3.14084 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00494 0.00003 -0.00047 0.00288 0.00241 -0.00253 D30 3.13577 0.00006 -0.00022 0.00343 0.00320 3.13897 D31 3.13819 0.00002 -0.00067 0.00232 0.00165 3.13985 D32 -0.00428 0.00005 -0.00042 0.00287 0.00245 -0.00184 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.007549 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy=-2.166434D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.603148 0.743626 -0.589959 2 6 0 -0.603133 -0.743625 -0.589949 3 6 0 -1.789699 -1.416219 -0.032496 4 6 0 -2.836872 -0.729094 0.462549 5 6 0 -2.836883 0.729062 0.462548 6 6 0 -1.789722 1.416202 -0.032501 7 6 0 0.420291 1.470104 -1.069785 8 6 0 0.420328 -1.470088 -1.069753 9 1 0 -1.776585 -2.506179 -0.041387 10 1 0 -3.711702 -1.228557 0.875323 11 1 0 -3.711720 1.228511 0.875325 12 1 0 -1.776625 2.506163 -0.041393 13 1 0 1.316786 1.038230 -1.489477 14 1 0 1.316821 -1.038200 -1.489436 15 1 0 0.431039 2.549561 -1.075707 16 1 0 0.431100 -2.549545 -1.075659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487251 0.000000 3 C 2.526578 1.473457 0.000000 4 C 2.875099 2.469322 1.346767 0.000000 5 C 2.469322 2.875099 2.438010 1.458156 0.000000 6 C 1.473457 2.526578 2.832422 2.438010 1.346767 7 C 1.343664 2.485606 3.780329 4.218250 3.675102 8 C 2.485606 1.343664 2.441930 3.675102 4.218250 9 H 3.498445 2.187352 1.090075 2.129833 3.441652 10 H 3.962280 3.470646 2.133882 1.088657 2.183566 11 H 3.470646 3.962280 3.393067 2.183566 1.088657 12 H 2.187352 3.498445 3.922414 3.441652 2.129833 13 H 2.140578 2.769521 4.218692 4.917999 4.599886 14 H 2.769521 2.140578 3.451961 4.599886 4.917999 15 H 2.137030 3.485763 4.663409 4.878017 4.044720 16 H 3.485764 2.137030 2.702695 4.044720 4.878018 6 7 8 9 10 6 C 0.000000 7 C 2.441930 0.000000 8 C 3.780329 2.940192 0.000000 9 H 3.922414 4.657757 2.637698 0.000000 10 H 3.393067 5.304676 4.573329 2.493463 0.000000 11 H 2.133882 4.573329 5.304676 4.304999 2.457068 12 H 1.090075 2.637698 4.657757 5.012342 4.304999 13 H 3.451961 1.079982 2.696565 4.922271 6.001358 14 H 4.218692 2.696565 1.079982 3.717657 5.560069 15 H 2.702695 1.079527 4.019668 5.612837 5.936581 16 H 4.663409 4.019668 1.079527 2.438334 4.765936 11 12 13 14 15 11 H 0.000000 12 H 2.493463 0.000000 13 H 5.560069 3.717656 0.000000 14 H 6.001358 4.922271 2.076430 0.000000 15 H 4.765936 2.438334 1.799966 3.718577 0.000000 16 H 5.936581 5.612837 3.718577 1.799966 5.099106 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 0.620312 -0.743625 0.000695 2 6 0 0.620312 0.743625 0.000694 3 6 0 -0.690681 1.416211 0.001235 4 6 0 -1.848967 0.729078 -0.001087 5 6 0 -1.848967 -0.729078 -0.001095 6 6 0 -0.690682 -1.416211 0.001222 7 6 0 1.750653 -1.470096 -0.000668 8 6 0 1.750653 1.470096 -0.000685 9 1 0 -0.675038 2.506171 0.003710 10 1 0 -2.816291 1.228534 -0.002295 11 1 0 -2.816291 -1.228534 -0.002313 12 1 0 -0.675038 -2.506171 0.003684 13 1 0 2.740520 -1.038215 -0.002412 14 1 0 2.740520 1.038215 -0.002444 15 1 0 1.762907 -2.549553 0.000106 16 1 0 1.762907 2.549553 0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2187672 2.3554559 1.3601303 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 186.6675639857 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene\hnt14_xylyleneoptminPM6.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) = 0.872911071017E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 0.000070907 0.000157701 -0.000000628 2 6 0.000070978 -0.000157751 -0.000000554 3 6 0.000012808 -0.000015514 -0.000039940 4 6 0.000029588 -0.000026624 -0.000018345 5 6 0.000029597 0.000026621 -0.000018334 6 6 0.000012806 0.000015520 -0.000039890 7 6 -0.000083594 0.000039424 -0.000001823 8 6 -0.000083548 -0.000039423 -0.000001628 9 1 0.000016411 0.000027206 0.000045041 10 1 -0.000013222 -0.000021207 -0.000012269 11 1 -0.000013227 0.000021209 -0.000012273 12 1 0.000016409 -0.000027202 0.000045036 13 1 -0.000035921 -0.000015511 -0.000001913 14 1 -0.000035963 0.000015521 -0.000001977 15 1 0.000003011 -0.000010533 0.000029785 16 1 0.000002961 0.000010563 0.000029711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157751 RMS 0.000045058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166448 RMS 0.000036083 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -2.56D-06 DEPred=-2.17D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.4270D+00 3.4229D-02 Trust test= 1.18D+00 RLast= 1.14D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00863 0.01321 0.01665 0.01741 0.01832 Eigenvalues --- 0.01881 0.02056 0.02089 0.02189 0.02222 Eigenvalues --- 0.02429 0.02429 0.03295 0.15671 0.15955 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16178 0.22000 0.22313 0.24447 0.25000 Eigenvalues --- 0.26737 0.34705 0.34825 0.34867 0.34877 Eigenvalues --- 0.34994 0.35292 0.35459 0.35515 0.35780 Eigenvalues --- 0.36401 0.37538 0.41547 0.50164 0.51596 Eigenvalues --- 0.53193 0.77687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.23227850D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30932 -0.26663 -0.05255 0.00986 Iteration 1 RMS(Cart)= 0.00144971 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81050 0.00017 0.00004 0.00040 0.00044 2.81094 R2 2.78443 -0.00005 0.00005 -0.00024 -0.00019 2.78424 R3 2.53916 -0.00009 0.00020 -0.00029 -0.00009 2.53907 R4 2.78443 -0.00005 0.00005 -0.00024 -0.00019 2.78424 R5 2.53916 -0.00009 0.00020 -0.00029 -0.00009 2.53906 R6 2.54502 -0.00003 0.00006 -0.00008 -0.00002 2.54501 R7 2.05994 -0.00003 0.00001 -0.00010 -0.00008 2.05986 R8 2.75552 0.00004 -0.00011 0.00015 0.00004 2.75555 R9 2.05726 0.00002 -0.00003 0.00006 0.00003 2.05729 R10 2.54502 -0.00003 0.00006 -0.00008 -0.00002 2.54501 R11 2.05726 0.00002 -0.00003 0.00006 0.00003 2.05729 R12 2.05994 -0.00003 0.00001 -0.00010 -0.00008 2.05986 R13 2.04087 -0.00002 0.00012 -0.00006 0.00006 2.04093 R14 2.04001 -0.00001 -0.00009 -0.00004 -0.00014 2.03987 R15 2.04087 -0.00002 0.00012 -0.00006 0.00006 2.04093 R16 2.04001 -0.00001 -0.00009 -0.00004 -0.00014 2.03987 A1 2.04482 -0.00001 0.00003 -0.00002 0.00001 2.04482 A2 2.14202 0.00008 -0.00013 0.00035 0.00022 2.14224 A3 2.09634 -0.00007 0.00010 -0.00033 -0.00023 2.09612 A4 2.04482 -0.00001 0.00003 -0.00002 0.00001 2.04482 A5 2.14202 0.00008 -0.00013 0.00035 0.00022 2.14224 A6 2.09634 -0.00007 0.00010 -0.00033 -0.00023 2.09612 A7 2.13214 0.00000 -0.00009 0.00002 -0.00007 2.13207 A8 2.03047 0.00000 0.00025 -0.00007 0.00018 2.03065 A9 2.12058 -0.00001 -0.00016 0.00004 -0.00012 2.12046 A10 2.10622 0.00001 0.00006 0.00000 0.00006 2.10629 A11 2.12954 -0.00002 -0.00004 -0.00010 -0.00014 2.12940 A12 2.04742 0.00001 -0.00003 0.00010 0.00007 2.04749 A13 2.10622 0.00001 0.00006 0.00000 0.00006 2.10629 A14 2.04742 0.00001 -0.00003 0.00010 0.00007 2.04749 A15 2.12954 -0.00002 -0.00004 -0.00010 -0.00014 2.12940 A16 2.13214 0.00000 -0.00009 0.00002 -0.00007 2.13207 A17 2.03047 0.00000 0.00025 -0.00007 0.00018 2.03065 A18 2.12058 -0.00001 -0.00016 0.00004 -0.00012 2.12046 A19 2.15896 -0.00003 -0.00007 -0.00028 -0.00035 2.15861 A20 2.15337 0.00000 -0.00001 0.00008 0.00006 2.15344 A21 1.97085 0.00002 0.00008 0.00020 0.00029 1.97114 A22 2.15896 -0.00003 -0.00007 -0.00028 -0.00035 2.15861 A23 2.15337 0.00000 -0.00001 0.00008 0.00006 2.15344 A24 1.97085 0.00002 0.00008 0.00020 0.00029 1.97114 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14077 0.00000 -0.00002 -0.00055 -0.00058 -3.14135 D3 3.14080 0.00000 0.00002 0.00055 0.00058 3.14138 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00244 -0.00002 -0.00088 -0.00115 -0.00204 0.00040 D6 -3.13907 -0.00002 -0.00096 -0.00138 -0.00234 -3.14141 D7 -3.13837 -0.00002 -0.00091 -0.00169 -0.00260 -3.14097 D8 0.00331 -0.00002 -0.00099 -0.00191 -0.00290 0.00041 D9 -0.00061 0.00001 0.00084 -0.00006 0.00078 0.00017 D10 3.14072 0.00002 0.00061 -0.00009 0.00052 3.14124 D11 3.14015 0.00002 0.00086 0.00051 0.00137 3.14153 D12 -0.00170 0.00002 0.00064 0.00048 0.00111 -0.00059 D13 -0.00246 0.00002 0.00088 0.00115 0.00203 -0.00042 D14 3.13905 0.00002 0.00096 0.00137 0.00234 3.14139 D15 3.13835 0.00002 0.00091 0.00169 0.00260 3.14095 D16 -0.00333 0.00002 0.00099 0.00191 0.00290 -0.00042 D17 0.00061 -0.00001 -0.00083 0.00005 -0.00078 -0.00017 D18 -3.14072 -0.00002 -0.00062 0.00010 -0.00051 -3.14124 D19 -3.14015 -0.00002 -0.00086 -0.00052 -0.00138 -3.14153 D20 0.00170 -0.00002 -0.00064 -0.00047 -0.00111 0.00059 D21 0.00253 -0.00002 -0.00091 -0.00119 -0.00211 0.00043 D22 -3.13984 -0.00002 -0.00084 -0.00050 -0.00135 -3.14119 D23 -3.13897 -0.00002 -0.00100 -0.00143 -0.00242 -3.14139 D24 0.00184 -0.00002 -0.00093 -0.00074 -0.00167 0.00017 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14085 0.00000 0.00007 0.00066 0.00072 3.14157 D27 -3.14084 0.00000 -0.00007 -0.00066 -0.00072 -3.14156 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00253 0.00002 0.00091 0.00119 0.00211 -0.00043 D30 3.13897 0.00002 0.00100 0.00143 0.00242 3.14139 D31 3.13985 0.00002 0.00084 0.00051 0.00135 3.14119 D32 -0.00184 0.00002 0.00093 0.00074 0.00167 -0.00017 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005638 0.001800 NO RMS Displacement 0.001450 0.001200 NO Predicted change in Energy=-5.398007D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602808 0.743742 -0.589384 2 6 0 -0.602793 -0.743741 -0.589373 3 6 0 -1.789134 -1.416298 -0.031658 4 6 0 -2.837125 -0.729104 0.461533 5 6 0 -2.837137 0.729072 0.461532 6 6 0 -1.789158 1.416281 -0.031664 7 6 0 0.420050 1.470442 -1.069977 8 6 0 0.420088 -1.470426 -1.069943 9 1 0 -1.775224 -2.506219 -0.038404 10 1 0 -3.712358 -1.228646 0.873400 11 1 0 -3.712375 1.228601 0.873402 12 1 0 -1.775264 2.506203 -0.038411 13 1 0 1.315871 1.038424 -1.491035 14 1 0 1.315905 -1.038395 -1.490996 15 1 0 0.430839 2.549829 -1.075413 16 1 0 0.430899 -2.549813 -1.075366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487483 0.000000 3 C 2.526698 1.473358 0.000000 4 C 2.875043 2.469182 1.346759 0.000000 5 C 2.469182 2.875043 2.438065 1.458176 0.000000 6 C 1.473359 2.526698 2.832580 2.438065 1.346759 7 C 1.343615 2.485920 3.780459 4.218142 3.674835 8 C 2.485919 1.343615 2.441644 3.674835 4.218142 9 H 3.498626 2.187348 1.090031 2.129721 3.441613 10 H 3.962241 3.470481 2.133807 1.088673 2.183645 11 H 3.470481 3.962241 3.393152 2.183645 1.088673 12 H 2.187348 3.498626 3.922531 3.441613 2.129721 13 H 2.140361 2.769545 4.218590 4.917729 4.599532 14 H 2.769545 2.140361 3.451629 4.599532 4.917729 15 H 2.136961 3.486005 4.663461 4.877827 4.044381 16 H 3.486005 2.136961 2.702356 4.044381 4.877827 6 7 8 9 10 6 C 0.000000 7 C 2.441644 0.000000 8 C 3.780459 2.940869 0.000000 9 H 3.922531 4.658026 2.637486 0.000000 10 H 3.393152 5.304582 4.572980 2.493204 0.000000 11 H 2.133807 4.572980 5.304582 4.304977 2.457247 12 H 1.090031 2.637486 4.658026 5.012422 4.304977 13 H 3.451629 1.080012 2.697050 4.922347 6.001104 14 H 4.218590 2.697050 1.080012 3.717474 5.559676 15 H 2.702356 1.079454 4.020273 5.612996 5.936398 16 H 4.663461 4.020273 1.079454 2.438066 4.765474 11 12 13 14 15 11 H 0.000000 12 H 2.493204 0.000000 13 H 5.559676 3.717474 0.000000 14 H 6.001104 4.922347 2.076819 0.000000 15 H 4.765474 2.438066 1.800102 3.719059 0.000000 16 H 5.936398 5.612996 3.719059 1.800102 5.099642 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 0.620324 -0.743742 0.000151 2 6 0 0.620324 0.743742 0.000149 3 6 0 -0.690578 1.416290 0.000239 4 6 0 -1.848815 0.729088 -0.000162 5 6 0 -1.848815 -0.729088 -0.000171 6 6 0 -0.690578 -1.416290 0.000226 7 6 0 1.750466 -1.470434 -0.000170 8 6 0 1.750466 1.470435 -0.000187 9 1 0 -0.675127 2.506211 0.000435 10 1 0 -2.816116 1.228623 -0.000465 11 1 0 -2.816116 -1.228624 -0.000483 12 1 0 -0.675126 -2.506211 0.000409 13 1 0 2.740304 -1.038409 -0.000300 14 1 0 2.740304 1.038409 -0.000329 15 1 0 1.762550 -2.549821 0.000148 16 1 0 1.762550 2.549821 0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179877 2.3558851 1.3601332 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 186.6679164880 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene\hnt14_xylyleneoptminPM6.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) = 0.872905231340E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-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 0.000060433 -0.000004540 -0.000014072 2 6 0.000060375 0.000004567 -0.000014157 3 6 -0.000031640 0.000009263 0.000026092 4 6 -0.000001108 -0.000008182 -0.000000394 5 6 -0.000001112 0.000008181 -0.000000409 6 6 -0.000031654 -0.000009263 0.000026026 7 6 -0.000015739 -0.000042839 -0.000038456 8 6 -0.000015793 0.000042821 -0.000038685 9 1 0.000007021 0.000001672 -0.000003755 10 1 -0.000010018 -0.000005713 -0.000001632 11 1 -0.000010012 0.000005714 -0.000001620 12 1 0.000007023 -0.000001671 -0.000003752 13 1 -0.000017355 0.000012781 0.000018055 14 1 -0.000017313 -0.000012791 0.000018147 15 1 0.000008427 0.000019102 0.000014265 16 1 0.000008467 -0.000019101 0.000014345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060433 RMS 0.000021319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036411 RMS 0.000011695 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -5.84D-07 DEPred=-5.40D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 9.50D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00762 0.01321 0.01665 0.01693 0.01832 Eigenvalues --- 0.01882 0.02088 0.02088 0.02188 0.02214 Eigenvalues --- 0.02429 0.02429 0.03432 0.15886 0.15966 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16223 0.22000 0.22571 0.24447 0.25000 Eigenvalues --- 0.26567 0.34825 0.34844 0.34867 0.34879 Eigenvalues --- 0.35173 0.35292 0.35500 0.35515 0.35780 Eigenvalues --- 0.36367 0.37787 0.42331 0.50164 0.51596 Eigenvalues --- 0.53214 0.77175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.24609408D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03889 -0.01917 -0.01936 -0.00349 0.00314 Iteration 1 RMS(Cart)= 0.00024824 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81094 -0.00002 0.00003 -0.00007 -0.00004 2.81090 R2 2.78424 0.00004 0.00001 0.00008 0.00009 2.78433 R3 2.53907 -0.00002 0.00000 -0.00001 -0.00001 2.53906 R4 2.78424 0.00004 0.00001 0.00008 0.00009 2.78433 R5 2.53906 -0.00002 0.00000 -0.00001 -0.00001 2.53906 R6 2.54501 0.00000 0.00000 0.00001 0.00001 2.54502 R7 2.05986 0.00000 0.00000 0.00000 -0.00001 2.05985 R8 2.75555 0.00000 -0.00001 0.00001 0.00000 2.75556 R9 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R10 2.54501 0.00000 0.00000 0.00001 0.00001 2.54502 R11 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R12 2.05986 0.00000 0.00000 0.00000 -0.00001 2.05985 R13 2.04093 -0.00003 0.00000 -0.00005 -0.00006 2.04087 R14 2.03987 0.00002 -0.00001 0.00005 0.00004 2.03992 R15 2.04093 -0.00003 0.00000 -0.00005 -0.00006 2.04087 R16 2.03987 0.00002 -0.00001 0.00005 0.00004 2.03992 A1 2.04482 -0.00001 0.00000 -0.00004 -0.00004 2.04478 A2 2.14224 0.00001 0.00001 0.00002 0.00002 2.14226 A3 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A4 2.04482 -0.00001 0.00000 -0.00004 -0.00004 2.04478 A5 2.14224 0.00001 0.00001 0.00002 0.00002 2.14226 A6 2.09612 0.00000 0.00000 0.00002 0.00002 2.09614 A7 2.13207 0.00002 -0.00001 0.00009 0.00008 2.13216 A8 2.03065 -0.00002 0.00003 -0.00011 -0.00008 2.03057 A9 2.12046 0.00000 -0.00003 0.00002 0.00000 2.12046 A10 2.10629 -0.00001 0.00001 -0.00005 -0.00004 2.10625 A11 2.12940 0.00000 -0.00001 0.00002 0.00001 2.12941 A12 2.04749 0.00001 0.00001 0.00003 0.00003 2.04753 A13 2.10629 -0.00001 0.00001 -0.00005 -0.00004 2.10625 A14 2.04749 0.00001 0.00001 0.00003 0.00003 2.04753 A15 2.12940 0.00000 -0.00001 0.00002 0.00001 2.12941 A16 2.13207 0.00002 -0.00001 0.00009 0.00008 2.13216 A17 2.03065 -0.00002 0.00003 -0.00011 -0.00008 2.03057 A18 2.12046 0.00000 -0.00003 0.00002 0.00000 2.12046 A19 2.15861 0.00000 -0.00001 -0.00001 -0.00002 2.15859 A20 2.15344 0.00000 -0.00001 0.00002 0.00001 2.15345 A21 1.97114 0.00000 0.00002 -0.00001 0.00001 1.97115 A22 2.15861 0.00000 -0.00001 -0.00001 -0.00002 2.15859 A23 2.15344 0.00000 -0.00001 0.00002 0.00001 2.15345 A24 1.97114 0.00000 0.00002 -0.00001 0.00001 1.97115 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 -3.14135 0.00000 0.00002 -0.00015 -0.00013 -3.14148 D3 3.14138 0.00000 -0.00002 0.00015 0.00013 3.14151 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00040 0.00000 -0.00011 -0.00032 -0.00043 -0.00003 D6 -3.14141 0.00000 -0.00011 -0.00008 -0.00018 -3.14159 D7 -3.14097 -0.00001 -0.00009 -0.00047 -0.00056 -3.14153 D8 0.00041 0.00000 -0.00009 -0.00022 -0.00031 0.00010 D9 0.00017 -0.00001 0.00027 -0.00041 -0.00013 0.00003 D10 3.14124 0.00001 0.00026 0.00021 0.00047 -3.14148 D11 3.14153 -0.00001 0.00025 -0.00025 0.00000 3.14153 D12 -0.00059 0.00001 0.00024 0.00036 0.00060 0.00001 D13 -0.00042 0.00001 0.00011 0.00032 0.00044 0.00001 D14 3.14139 0.00000 0.00011 0.00008 0.00018 3.14157 D15 3.14095 0.00001 0.00009 0.00047 0.00056 3.14151 D16 -0.00042 0.00000 0.00009 0.00022 0.00031 -0.00012 D17 -0.00017 0.00001 -0.00027 0.00041 0.00014 -0.00003 D18 -3.14124 -0.00001 -0.00026 -0.00021 -0.00047 3.14148 D19 -3.14153 0.00001 -0.00025 0.00026 0.00001 -3.14152 D20 0.00059 -0.00001 -0.00024 -0.00037 -0.00060 -0.00001 D21 0.00043 -0.00001 -0.00012 -0.00033 -0.00045 -0.00002 D22 -3.14119 -0.00001 -0.00012 -0.00031 -0.00044 3.14156 D23 -3.14139 0.00000 -0.00011 -0.00007 -0.00018 -3.14158 D24 0.00017 0.00000 -0.00011 -0.00005 -0.00017 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14159 D27 -3.14156 0.00000 0.00001 -0.00002 -0.00002 -3.14158 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00043 0.00001 0.00012 0.00033 0.00045 0.00002 D30 3.14139 0.00000 0.00011 0.00007 0.00018 3.14158 D31 3.14119 0.00001 0.00012 0.00031 0.00043 -3.14156 D32 -0.00017 0.00000 0.00011 0.00005 0.00017 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000719 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-3.941670D-08 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) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3436 -DE/DX = 0.0 ! ! 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) 1.08 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0795 -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) 117.1597 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7414 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0988 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1597 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7414 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0988 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1589 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3476 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4936 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6814 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0058 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3128 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6814 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3128 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0058 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1589 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3476 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4936 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.6792 -DE/DX = 0.0 ! ! A20 A(1,7,15) 123.3828 -DE/DX = 0.0 ! ! A21 A(13,7,15) 112.9379 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.6792 -DE/DX = 0.0 ! ! A23 A(2,8,16) 123.3828 -DE/DX = 0.0 ! ! A24 A(14,8,16) 112.9379 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9862 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9877 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0232 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9893 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9642 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0234 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 0.0096 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -180.0204 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 179.9963 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) -0.0337 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0242 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 179.9884 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 179.9631 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.0243 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -0.0097 -DE/DX = 0.0 ! ! D18 D(1,2,8,16) 180.0205 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -179.9963 -DE/DX = 0.0 ! ! D20 D(3,2,8,16) 0.0339 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0246 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 180.023 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -179.9887 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0098 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) 179.9987 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -179.9983 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0245 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9886 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -180.0229 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602808 0.743742 -0.589384 2 6 0 -0.602793 -0.743741 -0.589373 3 6 0 -1.789134 -1.416298 -0.031658 4 6 0 -2.837125 -0.729104 0.461533 5 6 0 -2.837137 0.729072 0.461532 6 6 0 -1.789158 1.416281 -0.031664 7 6 0 0.420050 1.470442 -1.069977 8 6 0 0.420088 -1.470426 -1.069943 9 1 0 -1.775224 -2.506219 -0.038404 10 1 0 -3.712358 -1.228646 0.873400 11 1 0 -3.712375 1.228601 0.873402 12 1 0 -1.775264 2.506203 -0.038411 13 1 0 1.315871 1.038424 -1.491035 14 1 0 1.315905 -1.038395 -1.490996 15 1 0 0.430839 2.549829 -1.075413 16 1 0 0.430899 -2.549813 -1.075366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487483 0.000000 3 C 2.526698 1.473358 0.000000 4 C 2.875043 2.469182 1.346759 0.000000 5 C 2.469182 2.875043 2.438065 1.458176 0.000000 6 C 1.473359 2.526698 2.832580 2.438065 1.346759 7 C 1.343615 2.485920 3.780459 4.218142 3.674835 8 C 2.485919 1.343615 2.441644 3.674835 4.218142 9 H 3.498626 2.187348 1.090031 2.129721 3.441613 10 H 3.962241 3.470481 2.133807 1.088673 2.183645 11 H 3.470481 3.962241 3.393152 2.183645 1.088673 12 H 2.187348 3.498626 3.922531 3.441613 2.129721 13 H 2.140361 2.769545 4.218590 4.917729 4.599532 14 H 2.769545 2.140361 3.451629 4.599532 4.917729 15 H 2.136961 3.486005 4.663461 4.877827 4.044381 16 H 3.486005 2.136961 2.702356 4.044381 4.877827 6 7 8 9 10 6 C 0.000000 7 C 2.441644 0.000000 8 C 3.780459 2.940869 0.000000 9 H 3.922531 4.658026 2.637486 0.000000 10 H 3.393152 5.304582 4.572980 2.493204 0.000000 11 H 2.133807 4.572980 5.304582 4.304977 2.457247 12 H 1.090031 2.637486 4.658026 5.012422 4.304977 13 H 3.451629 1.080012 2.697050 4.922347 6.001104 14 H 4.218590 2.697050 1.080012 3.717474 5.559676 15 H 2.702356 1.079454 4.020273 5.612996 5.936398 16 H 4.663461 4.020273 1.079454 2.438066 4.765474 11 12 13 14 15 11 H 0.000000 12 H 2.493204 0.000000 13 H 5.559676 3.717474 0.000000 14 H 6.001104 4.922347 2.076819 0.000000 15 H 4.765474 2.438066 1.800102 3.719059 0.000000 16 H 5.936398 5.612996 3.719059 1.800102 5.099642 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 0.620324 -0.743742 0.000151 2 6 0 0.620324 0.743742 0.000149 3 6 0 -0.690578 1.416290 0.000239 4 6 0 -1.848815 0.729088 -0.000162 5 6 0 -1.848815 -0.729088 -0.000171 6 6 0 -0.690578 -1.416290 0.000226 7 6 0 1.750466 -1.470434 -0.000170 8 6 0 1.750466 1.470435 -0.000187 9 1 0 -0.675127 2.506211 0.000435 10 1 0 -2.816116 1.228623 -0.000465 11 1 0 -2.816116 -1.228624 -0.000483 12 1 0 -0.675126 -2.506211 0.000409 13 1 0 2.740304 -1.038409 -0.000300 14 1 0 2.740304 1.038409 -0.000329 15 1 0 1.762550 -2.549821 0.000148 16 1 0 1.762550 2.549821 0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179877 2.3558851 1.3601332 ********************************************************************** 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 -- -1.08634 -1.00941 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52463 -0.52044 -0.50333 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39492 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14645 0.15761 0.17106 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08634 -1.00941 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.39199 -0.30081 -0.30430 0.14482 -0.16610 2 1PX -0.05120 -0.18271 0.00281 0.16520 0.24532 3 1PY 0.04422 -0.01646 0.20404 -0.09608 -0.06970 4 1PZ -0.00002 0.00003 0.00002 -0.00002 -0.00004 5 2 C 1S 0.39199 -0.30081 0.30430 -0.14482 -0.16610 6 1PX -0.05120 -0.18271 -0.00281 -0.16520 0.24532 7 1PY -0.04422 0.01646 0.20404 -0.09608 0.06970 8 1PZ -0.00002 0.00003 -0.00002 0.00003 -0.00005 9 3 C 1S 0.35015 0.13721 0.37816 0.28287 -0.21155 10 1PX 0.00345 -0.17978 0.03910 -0.19296 -0.15746 11 1PY -0.11792 -0.05533 -0.00096 -0.01404 0.01199 12 1PZ -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 13 4 C 1S 0.33429 0.36960 0.17349 0.28915 0.28446 14 1PX 0.11561 0.02838 0.08440 0.07217 -0.19078 15 1PY -0.04673 -0.06062 0.11964 0.18979 -0.12396 16 1PZ 0.00003 0.00002 0.00002 0.00003 -0.00006 17 5 C 1S 0.33429 0.36960 -0.17349 -0.28915 0.28446 18 1PX 0.11561 0.02838 -0.08440 -0.07217 -0.19078 19 1PY 0.04673 0.06062 0.11964 0.18979 0.12396 20 1PZ 0.00003 0.00002 -0.00002 -0.00003 -0.00005 21 6 C 1S 0.35015 0.13721 -0.37816 -0.28287 -0.21155 22 1PX 0.00345 -0.17978 -0.03910 0.19296 -0.15746 23 1PY 0.11792 0.05533 -0.00096 -0.01404 -0.01199 24 1PZ -0.00004 -0.00003 0.00003 0.00004 -0.00003 25 7 C 1S 0.18951 -0.33458 -0.30689 0.34889 0.29554 26 1PX -0.08808 0.06597 0.11074 -0.03696 0.10975 27 1PY 0.06202 -0.08584 -0.00851 0.00930 -0.00961 28 1PZ 0.00002 -0.00004 -0.00004 0.00004 0.00000 29 8 C 1S 0.18951 -0.33458 0.30689 -0.34889 0.29554 30 1PX -0.08808 0.06597 -0.11074 0.03696 0.10975 31 1PY -0.06202 0.08584 -0.00851 0.00930 0.00961 32 1PZ 0.00003 -0.00004 0.00004 -0.00004 0.00000 33 9 H 1S 0.10972 0.03187 0.17484 0.11641 -0.08730 34 10 H 1S 0.09872 0.14315 0.06985 0.14222 0.19347 35 11 H 1S 0.09872 0.14315 -0.06985 -0.14222 0.19347 36 12 H 1S 0.10972 0.03187 -0.17484 -0.11641 -0.08730 37 13 H 1S 0.06829 -0.14966 -0.09078 0.13842 0.19989 38 14 H 1S 0.06829 -0.14966 0.09078 -0.13842 0.19989 39 15 H 1S 0.06310 -0.11401 -0.13958 0.15526 0.14322 40 16 H 1S 0.06310 -0.11401 0.13958 -0.15526 0.14322 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60221 -0.58933 1 1 C 1S 0.22573 -0.19670 -0.09985 -0.02534 -0.21255 2 1PX 0.03479 0.16372 -0.13660 0.17006 -0.14836 3 1PY 0.30888 0.11170 0.08509 0.25908 0.08050 4 1PZ -0.00001 -0.00003 0.00001 -0.00004 0.00006 5 2 C 1S 0.22573 0.19670 -0.09985 -0.02534 0.21255 6 1PX 0.03479 -0.16372 -0.13660 0.17006 0.14836 7 1PY -0.30888 0.11170 -0.08509 -0.25908 0.08050 8 1PZ -0.00001 0.00003 0.00001 -0.00004 -0.00007 9 3 C 1S -0.27467 0.14275 -0.00851 0.07179 -0.17402 10 1PX 0.03766 0.28508 -0.06666 -0.28398 -0.02423 11 1PY -0.20851 0.01810 -0.28321 0.09940 -0.22003 12 1PZ -0.00002 0.00005 -0.00003 -0.00001 -0.00010 13 4 C 1S 0.09112 -0.23902 -0.02953 -0.02954 0.18601 14 1PX -0.10719 0.08587 0.35386 0.11232 -0.14402 15 1PY -0.20440 -0.14437 -0.13957 0.30647 0.08102 16 1PZ -0.00005 0.00002 0.00011 0.00008 -0.00007 17 5 C 1S 0.09112 0.23902 -0.02953 -0.02954 -0.18601 18 1PX -0.10719 -0.08587 0.35386 0.11232 0.14402 19 1PY 0.20440 -0.14437 0.13957 -0.30647 0.08102 20 1PZ -0.00005 -0.00002 0.00011 0.00008 0.00007 21 6 C 1S -0.27467 -0.14275 -0.00851 0.07179 0.17402 22 1PX 0.03766 -0.28508 -0.06666 -0.28398 0.02423 23 1PY 0.20851 0.01810 0.28321 -0.09940 -0.22003 24 1PZ -0.00002 -0.00005 -0.00003 -0.00002 0.00010 25 7 C 1S -0.17157 0.25640 0.08906 -0.03319 0.03288 26 1PX -0.05836 0.21605 0.26023 0.18567 0.26356 27 1PY 0.17950 -0.06773 -0.09442 0.29042 -0.24922 28 1PZ -0.00001 -0.00002 -0.00005 -0.00007 -0.00002 29 8 C 1S -0.17157 -0.25640 0.08906 -0.03319 -0.03288 30 1PX -0.05836 -0.21605 0.26023 0.18567 -0.26356 31 1PY -0.17950 -0.06773 0.09442 -0.29042 -0.24922 32 1PZ -0.00001 0.00002 -0.00005 -0.00008 0.00002 33 9 H 1S -0.25024 0.07863 -0.18663 0.09021 -0.24467 34 10 H 1S 0.04310 -0.19637 -0.26434 0.01022 0.20804 35 11 H 1S 0.04310 0.19637 -0.26434 0.01022 -0.20804 36 12 H 1S -0.25024 -0.07863 -0.18663 0.09021 0.24467 37 13 H 1S -0.07728 0.21243 0.18368 0.17966 0.11025 38 14 H 1S -0.07728 -0.21243 0.18368 0.17966 -0.11025 39 15 H 1S -0.18710 0.16682 0.10409 -0.19946 0.19282 40 16 H 1S -0.18710 -0.16682 0.10409 -0.19946 -0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52044 -0.50333 -0.48949 -0.48381 1 1 C 1S 0.04419 0.05557 0.00973 -0.00001 0.06539 2 1PX -0.17424 -0.31508 0.15111 0.00024 0.01677 3 1PY 0.01938 0.23682 0.04275 -0.00002 0.17652 4 1PZ -0.00001 0.00026 -0.00005 0.41188 0.00016 5 2 C 1S -0.04419 0.05557 -0.00973 0.00000 0.06539 6 1PX 0.17424 -0.31508 -0.15111 0.00025 0.01677 7 1PY 0.01938 -0.23682 0.04275 0.00002 -0.17652 8 1PZ 0.00001 0.00027 0.00006 0.41188 0.00016 9 3 C 1S -0.06596 0.02591 -0.07050 0.00002 -0.07025 10 1PX 0.03288 0.20805 0.10475 -0.00012 -0.19900 11 1PY 0.45480 0.05472 -0.10539 0.00008 -0.16508 12 1PZ 0.00011 0.00018 -0.00002 0.36469 0.00001 13 4 C 1S -0.02981 -0.05120 0.06317 0.00004 -0.01585 14 1PX -0.30928 -0.28030 -0.13727 0.00002 0.01292 15 1PY 0.02598 0.07377 0.01608 -0.00028 0.39486 16 1PZ -0.00007 0.00001 -0.00006 0.35649 0.00010 17 5 C 1S 0.02981 -0.05120 -0.06317 0.00004 -0.01585 18 1PX 0.30928 -0.28030 0.13727 0.00002 0.01292 19 1PY 0.02598 -0.07377 0.01608 0.00028 -0.39486 20 1PZ 0.00008 0.00001 0.00007 0.35649 0.00010 21 6 C 1S 0.06596 0.02591 0.07050 0.00002 -0.07025 22 1PX -0.03288 0.20805 -0.10475 -0.00012 -0.19900 23 1PY 0.45480 -0.05472 -0.10539 -0.00008 0.16508 24 1PZ -0.00010 0.00018 0.00003 0.36469 0.00001 25 7 C 1S 0.02312 -0.02343 0.03970 -0.00003 0.02881 26 1PX 0.14706 0.33692 0.17548 -0.00005 -0.13739 27 1PY -0.02974 -0.12025 0.45637 0.00008 -0.29349 28 1PZ -0.00005 0.00005 -0.00011 0.26509 0.00019 29 8 C 1S -0.02312 -0.02343 -0.03970 -0.00003 0.02881 30 1PX -0.14706 0.33692 -0.17548 -0.00004 -0.13739 31 1PY -0.02974 0.12025 0.45637 -0.00009 0.29349 32 1PZ 0.00005 0.00005 0.00012 0.26509 0.00019 33 9 H 1S 0.29605 0.06034 -0.10454 0.00012 -0.16436 34 10 H 1S 0.19265 0.18436 0.13444 -0.00016 0.12225 35 11 H 1S -0.19265 0.18436 -0.13444 -0.00016 0.12225 36 12 H 1S -0.29605 0.06034 0.10454 0.00012 -0.16436 37 13 H 1S 0.09661 0.18693 0.24685 -0.00006 -0.18452 38 14 H 1S -0.09661 0.18693 -0.24685 -0.00005 -0.18452 39 15 H 1S 0.02613 0.08293 -0.30743 -0.00002 0.23306 40 16 H 1S -0.02613 0.08293 0.30743 -0.00004 0.23306 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39492 -0.31569 1 1 C 1S -0.06391 0.02317 0.00001 -0.00006 0.00001 2 1PX 0.29201 0.12192 -0.00009 -0.00007 0.00006 3 1PY 0.01289 0.37177 0.00006 0.00000 0.00000 4 1PZ -0.00006 -0.00016 -0.36024 -0.34969 0.23240 5 2 C 1S 0.06391 0.02317 0.00001 0.00006 -0.00001 6 1PX -0.29201 0.12192 -0.00010 0.00007 -0.00006 7 1PY 0.01289 -0.37177 -0.00006 0.00001 0.00000 8 1PZ 0.00006 -0.00015 -0.36024 0.34969 -0.23240 9 3 C 1S 0.02342 -0.02985 -0.00001 0.00002 0.00001 10 1PX 0.34207 -0.11532 -0.00003 -0.00007 -0.00005 11 1PY -0.04992 0.29128 -0.00004 -0.00013 -0.00009 12 1PZ 0.00003 -0.00010 0.22553 0.43022 0.36635 13 4 C 1S 0.02575 0.01979 -0.00002 0.00003 0.00001 14 1PX -0.29239 0.06094 -0.00019 -0.00008 -0.00013 15 1PY -0.00809 -0.28096 -0.00001 0.00000 -0.00002 16 1PZ -0.00013 -0.00016 0.44475 0.26139 0.32263 17 5 C 1S -0.02575 0.01979 -0.00002 -0.00003 -0.00001 18 1PX 0.29239 0.06094 -0.00019 0.00008 0.00013 19 1PY -0.00809 0.28096 0.00000 -0.00001 -0.00002 20 1PZ 0.00012 -0.00016 0.44475 -0.26139 -0.32263 21 6 C 1S -0.02342 -0.02985 -0.00001 -0.00002 -0.00001 22 1PX -0.34207 -0.11532 -0.00003 0.00007 0.00005 23 1PY -0.04992 -0.29128 0.00003 -0.00012 -0.00008 24 1PZ -0.00004 -0.00011 0.22553 -0.43022 -0.36635 25 7 C 1S 0.03689 -0.02482 0.00005 0.00003 -0.00007 26 1PX -0.30507 -0.02254 -0.00009 -0.00007 0.00013 27 1PY -0.06933 -0.20295 -0.00009 -0.00006 0.00007 28 1PZ 0.00009 -0.00007 -0.34866 -0.35256 0.45573 29 8 C 1S -0.03689 -0.02482 0.00005 -0.00003 0.00007 30 1PX 0.30507 -0.02254 -0.00010 0.00008 -0.00014 31 1PY -0.06933 0.20295 0.00009 -0.00007 0.00006 32 1PZ -0.00010 -0.00006 -0.34866 0.35256 -0.45573 33 9 H 1S -0.02504 0.24153 0.00000 -0.00004 -0.00001 34 10 H 1S 0.23253 -0.14931 0.00003 0.00002 0.00003 35 11 H 1S -0.23253 -0.14931 0.00003 -0.00002 -0.00003 36 12 H 1S 0.02504 0.24153 0.00000 0.00004 0.00001 37 13 H 1S -0.21119 -0.11551 -0.00003 -0.00001 0.00003 38 14 H 1S 0.21119 -0.11551 -0.00003 0.00001 -0.00003 39 15 H 1S 0.07535 0.16739 0.00003 0.00000 0.00000 40 16 H 1S -0.07535 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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 0.84179 38 14 H 1S 0.00000 0.00000 0.84179 39 15 H 1S 0.00000 0.00000 0.00000 0.84360 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94795 3 1PY 0.94900 4 1PZ 0.95141 5 2 C 1S 1.08953 6 1PX 0.94795 7 1PY 0.94900 8 1PZ 0.95141 9 3 C 1S 1.11380 10 1PX 0.97902 11 1PY 1.07028 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04555 15 1PY 0.99087 16 1PZ 0.99460 17 5 C 1S 1.10713 18 1PX 1.04555 19 1PY 0.99087 20 1PZ 0.99460 21 6 C 1S 1.11380 22 1PX 0.97902 23 1PY 1.07028 24 1PZ 1.00633 25 7 C 1S 1.12373 26 1PX 1.07582 27 1PY 1.11880 28 1PZ 1.04765 29 8 C 1S 1.12373 30 1PX 1.07582 31 1PY 1.11880 32 1PZ 1.04765 33 9 H 1S 0.84926 34 10 H 1S 0.85388 35 11 H 1S 0.85388 36 12 H 1S 0.84926 37 13 H 1S 0.84179 38 14 H 1S 0.84179 39 15 H 1S 0.84360 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138148 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138148 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169427 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 4.366006 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366006 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849256 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853878 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853878 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849256 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 0.841792 0.000000 0.000000 0.000000 14 H 0.000000 0.841792 0.000000 0.000000 15 H 0.000000 0.000000 0.843603 0.000000 16 H 0.000000 0.000000 0.000000 0.843603 Mulliken charges: 1 1 C 0.062109 2 C 0.062109 3 C -0.169427 4 C -0.138148 5 C -0.138148 6 C -0.169427 7 C -0.366006 8 C -0.366006 9 H 0.150744 10 H 0.146122 11 H 0.146122 12 H 0.150744 13 H 0.158208 14 H 0.158208 15 H 0.156397 16 H 0.156397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062109 2 C 0.062109 3 C -0.018682 4 C 0.007974 5 C 0.007974 6 C -0.018682 7 C -0.051401 8 C -0.051401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2469 Y= 0.0000 Z= 0.0003 Tot= 0.2469 N-N= 1.866679164880D+02 E-N=-3.231327719010D+02 KE=-2.480827075883D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086337 -1.081337 2 O -1.009414 -1.000127 3 O -0.986905 -0.982694 4 O -0.899549 -0.888579 5 O -0.832939 -0.832213 6 O -0.764129 -0.752327 7 O -0.716566 -0.712473 8 O -0.625624 -0.604290 9 O -0.602206 -0.556593 10 O -0.589327 -0.589829 11 O -0.524634 -0.505932 12 O -0.520443 -0.476445 13 O -0.503332 -0.506241 14 O -0.489491 -0.472689 15 O -0.483814 -0.468020 16 O -0.445080 -0.422614 17 O -0.423352 -0.419228 18 O -0.396346 -0.399895 19 O -0.394920 -0.395016 20 O -0.315694 -0.337592 21 V -0.025028 -0.291018 22 V 0.042000 -0.252205 23 V 0.042286 -0.247881 24 V 0.098302 -0.215644 25 V 0.143748 -0.196686 26 V 0.146445 -0.192289 27 V 0.157608 -0.207683 28 V 0.171056 -0.177240 29 V 0.192485 -0.180394 30 V 0.200481 -0.188867 31 V 0.201356 -0.206625 32 V 0.214877 -0.188843 33 V 0.217908 -0.200722 34 V 0.220566 -0.217453 35 V 0.222266 -0.214195 36 V 0.225197 -0.215865 37 V 0.227154 -0.182138 38 V 0.230289 -0.198159 39 V 0.231219 -0.221332 40 V 0.242841 -0.220061 Total kinetic energy from orbitals=-2.480827075883D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C8H8|HNT14|08-Mar-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-0.6028084407,0.7437420891,-0.5893837 898|C,-0.602792546,-0.7437412729,-0.5893734877|C,-1.78913406,-1.416298 3801,-0.0316584939|C,-2.8371254823,-0.7291042079,0.4615328363|C,-2.837 1366837,0.7290717038,0.4615321182|C,-1.7891576002,1.4162814953,-0.0316 63669|C,0.4200499487,1.4704424893,-1.0699766267|C,0.4200876491,-1.4704 264153,-1.0699428857|H,-1.7752236457,-2.5062193132,-0.0384038593|H,-3. 7123578774,-1.228646397,0.8734000908|H,-3.7123754203,1.228600848,0.873 4017141|H,-1.7752641466,2.5062026348,-0.0384105345|H,1.3158712824,1.03 84240885,-1.4910350321|H,1.3159049324,-1.0383945916,-1.4909961776|H,0. 4308390096,2.5498288854,-1.0754126298|H,0.4308990807,-2.5498126562,-1. 075365573||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.042e -009|RMSF=2.132e-005|Dipole=-0.0879528,-0.0000006,0.0412208|PG=C01 [X( C8H8)]||@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:29:25 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene\hnt14_xylyleneoptminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6028084407,0.7437420891,-0.5893837898 C,0,-0.602792546,-0.7437412729,-0.5893734877 C,0,-1.78913406,-1.4162983801,-0.0316584939 C,0,-2.8371254823,-0.7291042079,0.4615328363 C,0,-2.8371366837,0.7290717038,0.4615321182 C,0,-1.7891576002,1.4162814953,-0.031663669 C,0,0.4200499487,1.4704424893,-1.0699766267 C,0,0.4200876491,-1.4704264153,-1.0699428857 H,0,-1.7752236457,-2.5062193132,-0.0384038593 H,0,-3.7123578774,-1.228646397,0.8734000908 H,0,-3.7123754203,1.228600848,0.8734017141 H,0,-1.7752641466,2.5062026348,-0.0384105345 H,0,1.3158712824,1.0384240885,-1.4910350321 H,0,1.3159049324,-1.0383945916,-1.4909961776 H,0,0.4308390096,2.5498288854,-1.0754126298 H,0,0.4308990807,-2.5498126562,-1.075365573 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) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3436 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) 1.08 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.0795 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) 117.1597 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.7414 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0988 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1597 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.7414 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.0988 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.1589 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.3476 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4936 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6814 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.0058 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.3128 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6814 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.3128 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 122.0058 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1589 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.3476 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4936 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 123.6792 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 123.3828 calculate D2E/DX2 analytically ! ! A21 A(13,7,15) 112.9379 calculate D2E/DX2 analytically ! ! A22 A(2,8,14) 123.6792 calculate D2E/DX2 analytically ! ! A23 A(2,8,16) 123.3828 calculate D2E/DX2 analytically ! ! A24 A(14,8,16) 112.9379 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0007 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9862 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9877 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0232 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9893 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9642 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0234 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 0.0096 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 179.9796 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 179.9963 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,15) -0.0337 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0242 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 179.9884 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) 179.9631 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -0.0243 calculate D2E/DX2 analytically ! ! D17 D(1,2,8,14) -0.0097 calculate D2E/DX2 analytically ! ! D18 D(1,2,8,16) -179.9795 calculate D2E/DX2 analytically ! ! D19 D(3,2,8,14) -179.9963 calculate D2E/DX2 analytically ! ! D20 D(3,2,8,16) 0.0339 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.0246 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.977 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -179.9887 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.0098 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,11) 179.9987 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -179.9983 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) 0.0002 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0245 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.9886 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.9771 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.0098 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 -0.602808 0.743742 -0.589384 2 6 0 -0.602793 -0.743741 -0.589373 3 6 0 -1.789134 -1.416298 -0.031658 4 6 0 -2.837125 -0.729104 0.461533 5 6 0 -2.837137 0.729072 0.461532 6 6 0 -1.789158 1.416281 -0.031664 7 6 0 0.420050 1.470442 -1.069977 8 6 0 0.420088 -1.470426 -1.069943 9 1 0 -1.775224 -2.506219 -0.038404 10 1 0 -3.712358 -1.228646 0.873400 11 1 0 -3.712375 1.228601 0.873402 12 1 0 -1.775264 2.506203 -0.038411 13 1 0 1.315871 1.038424 -1.491035 14 1 0 1.315905 -1.038395 -1.490996 15 1 0 0.430839 2.549829 -1.075413 16 1 0 0.430899 -2.549813 -1.075366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487483 0.000000 3 C 2.526698 1.473358 0.000000 4 C 2.875043 2.469182 1.346759 0.000000 5 C 2.469182 2.875043 2.438065 1.458176 0.000000 6 C 1.473359 2.526698 2.832580 2.438065 1.346759 7 C 1.343615 2.485920 3.780459 4.218142 3.674835 8 C 2.485919 1.343615 2.441644 3.674835 4.218142 9 H 3.498626 2.187348 1.090031 2.129721 3.441613 10 H 3.962241 3.470481 2.133807 1.088673 2.183645 11 H 3.470481 3.962241 3.393152 2.183645 1.088673 12 H 2.187348 3.498626 3.922531 3.441613 2.129721 13 H 2.140361 2.769545 4.218590 4.917729 4.599532 14 H 2.769545 2.140361 3.451629 4.599532 4.917729 15 H 2.136961 3.486005 4.663461 4.877827 4.044381 16 H 3.486005 2.136961 2.702356 4.044381 4.877827 6 7 8 9 10 6 C 0.000000 7 C 2.441644 0.000000 8 C 3.780459 2.940869 0.000000 9 H 3.922531 4.658026 2.637486 0.000000 10 H 3.393152 5.304582 4.572980 2.493204 0.000000 11 H 2.133807 4.572980 5.304582 4.304977 2.457247 12 H 1.090031 2.637486 4.658026 5.012422 4.304977 13 H 3.451629 1.080012 2.697050 4.922347 6.001104 14 H 4.218590 2.697050 1.080012 3.717474 5.559676 15 H 2.702356 1.079454 4.020273 5.612996 5.936398 16 H 4.663461 4.020273 1.079454 2.438066 4.765474 11 12 13 14 15 11 H 0.000000 12 H 2.493204 0.000000 13 H 5.559676 3.717474 0.000000 14 H 6.001104 4.922347 2.076819 0.000000 15 H 4.765474 2.438066 1.800102 3.719059 0.000000 16 H 5.936398 5.612996 3.719059 1.800102 5.099642 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 0.620324 -0.743742 0.000151 2 6 0 0.620324 0.743742 0.000149 3 6 0 -0.690578 1.416290 0.000239 4 6 0 -1.848815 0.729088 -0.000162 5 6 0 -1.848815 -0.729088 -0.000171 6 6 0 -0.690578 -1.416290 0.000226 7 6 0 1.750466 -1.470434 -0.000170 8 6 0 1.750466 1.470435 -0.000187 9 1 0 -0.675127 2.506211 0.000435 10 1 0 -2.816116 1.228623 -0.000465 11 1 0 -2.816116 -1.228624 -0.000483 12 1 0 -0.675126 -2.506211 0.000409 13 1 0 2.740304 -1.038409 -0.000300 14 1 0 2.740304 1.038409 -0.000329 15 1 0 1.762550 -2.549821 0.000148 16 1 0 1.762550 2.549821 0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179877 2.3558851 1.3601332 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.172243363311 -1.405468032843 0.000284635627 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 1.172243152650 1.405468148776 0.000281878832 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 -1.305002706965 2.676400048429 0.000451683019 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 -3.493753258142 1.377776391173 -0.000305510704 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 -3.493753104269 -1.377776735632 -0.000322373006 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 -1.305002414142 -2.676400165855 0.000426823762 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 3.307901304326 -2.778718245795 -0.000320340379 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 3.307900866751 2.778718577184 -0.000353705971 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 -1.275804376708 4.736052313428 0.000822195766 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 -5.321688828936 2.321761899874 -0.000879294898 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 -5.321688568239 -2.321762434076 -0.000913627733 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 -1.275803879748 -4.736052431012 0.000773031998 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 5.178424941636 -1.962309065661 -0.000566487395 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 5.178424565443 1.962309468143 -0.000621397333 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 3.330736772778 -4.818462776957 0.000280520694 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 3.330736152656 4.818463113639 0.000246511826 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 186.6679164880 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 3\Xylylene\hnt14_xylyleneoptminPM6.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) = 0.872905231330E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-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=8.90D-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=2.06D-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 -- -1.08634 -1.00941 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52463 -0.52044 -0.50333 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39492 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14645 0.15761 0.17106 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08634 -1.00941 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.39199 -0.30081 -0.30430 0.14482 -0.16610 2 1PX -0.05120 -0.18271 0.00281 0.16520 0.24532 3 1PY 0.04422 -0.01646 0.20404 -0.09608 -0.06970 4 1PZ -0.00002 0.00003 0.00002 -0.00002 -0.00004 5 2 C 1S 0.39199 -0.30081 0.30430 -0.14482 -0.16610 6 1PX -0.05120 -0.18271 -0.00281 -0.16520 0.24532 7 1PY -0.04422 0.01646 0.20404 -0.09608 0.06970 8 1PZ -0.00002 0.00003 -0.00002 0.00003 -0.00005 9 3 C 1S 0.35015 0.13721 0.37816 0.28287 -0.21155 10 1PX 0.00345 -0.17978 0.03910 -0.19296 -0.15746 11 1PY -0.11792 -0.05533 -0.00096 -0.01404 0.01199 12 1PZ -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 13 4 C 1S 0.33429 0.36960 0.17349 0.28915 0.28446 14 1PX 0.11561 0.02838 0.08440 0.07217 -0.19078 15 1PY -0.04673 -0.06062 0.11964 0.18979 -0.12396 16 1PZ 0.00003 0.00002 0.00002 0.00003 -0.00006 17 5 C 1S 0.33429 0.36960 -0.17349 -0.28915 0.28446 18 1PX 0.11561 0.02838 -0.08440 -0.07217 -0.19078 19 1PY 0.04673 0.06062 0.11964 0.18979 0.12396 20 1PZ 0.00003 0.00002 -0.00002 -0.00003 -0.00005 21 6 C 1S 0.35015 0.13721 -0.37816 -0.28287 -0.21155 22 1PX 0.00345 -0.17978 -0.03910 0.19296 -0.15746 23 1PY 0.11792 0.05533 -0.00096 -0.01404 -0.01199 24 1PZ -0.00004 -0.00003 0.00003 0.00004 -0.00003 25 7 C 1S 0.18951 -0.33458 -0.30689 0.34889 0.29554 26 1PX -0.08808 0.06597 0.11074 -0.03696 0.10975 27 1PY 0.06202 -0.08584 -0.00851 0.00930 -0.00961 28 1PZ 0.00002 -0.00004 -0.00004 0.00004 0.00000 29 8 C 1S 0.18951 -0.33458 0.30689 -0.34889 0.29554 30 1PX -0.08808 0.06597 -0.11074 0.03696 0.10975 31 1PY -0.06202 0.08584 -0.00851 0.00930 0.00961 32 1PZ 0.00003 -0.00004 0.00004 -0.00004 0.00000 33 9 H 1S 0.10972 0.03187 0.17484 0.11641 -0.08730 34 10 H 1S 0.09872 0.14315 0.06985 0.14222 0.19347 35 11 H 1S 0.09872 0.14315 -0.06985 -0.14222 0.19347 36 12 H 1S 0.10972 0.03187 -0.17484 -0.11641 -0.08730 37 13 H 1S 0.06829 -0.14966 -0.09078 0.13842 0.19989 38 14 H 1S 0.06829 -0.14966 0.09078 -0.13842 0.19989 39 15 H 1S 0.06310 -0.11401 -0.13958 0.15526 0.14322 40 16 H 1S 0.06310 -0.11401 0.13958 -0.15526 0.14322 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60221 -0.58933 1 1 C 1S 0.22573 -0.19670 -0.09985 -0.02534 -0.21255 2 1PX 0.03479 0.16372 -0.13660 0.17006 -0.14836 3 1PY 0.30888 0.11170 0.08509 0.25908 0.08050 4 1PZ -0.00001 -0.00003 0.00001 -0.00004 0.00006 5 2 C 1S 0.22573 0.19670 -0.09985 -0.02534 0.21255 6 1PX 0.03479 -0.16372 -0.13660 0.17006 0.14836 7 1PY -0.30888 0.11170 -0.08509 -0.25908 0.08050 8 1PZ -0.00001 0.00003 0.00001 -0.00004 -0.00007 9 3 C 1S -0.27467 0.14275 -0.00851 0.07179 -0.17402 10 1PX 0.03766 0.28508 -0.06666 -0.28398 -0.02423 11 1PY -0.20851 0.01810 -0.28321 0.09940 -0.22003 12 1PZ -0.00002 0.00005 -0.00003 -0.00001 -0.00010 13 4 C 1S 0.09112 -0.23902 -0.02953 -0.02954 0.18601 14 1PX -0.10719 0.08587 0.35386 0.11232 -0.14402 15 1PY -0.20440 -0.14437 -0.13957 0.30647 0.08102 16 1PZ -0.00005 0.00002 0.00011 0.00008 -0.00007 17 5 C 1S 0.09112 0.23902 -0.02953 -0.02954 -0.18601 18 1PX -0.10719 -0.08587 0.35386 0.11232 0.14402 19 1PY 0.20440 -0.14437 0.13957 -0.30647 0.08102 20 1PZ -0.00005 -0.00002 0.00011 0.00008 0.00007 21 6 C 1S -0.27467 -0.14275 -0.00851 0.07179 0.17402 22 1PX 0.03766 -0.28508 -0.06666 -0.28398 0.02423 23 1PY 0.20851 0.01810 0.28321 -0.09940 -0.22003 24 1PZ -0.00002 -0.00005 -0.00003 -0.00002 0.00010 25 7 C 1S -0.17157 0.25640 0.08906 -0.03319 0.03288 26 1PX -0.05836 0.21605 0.26023 0.18567 0.26356 27 1PY 0.17950 -0.06773 -0.09442 0.29042 -0.24922 28 1PZ -0.00001 -0.00002 -0.00005 -0.00007 -0.00002 29 8 C 1S -0.17157 -0.25640 0.08906 -0.03319 -0.03288 30 1PX -0.05836 -0.21605 0.26023 0.18567 -0.26356 31 1PY -0.17950 -0.06773 0.09442 -0.29042 -0.24922 32 1PZ -0.00001 0.00002 -0.00005 -0.00008 0.00002 33 9 H 1S -0.25024 0.07863 -0.18663 0.09021 -0.24467 34 10 H 1S 0.04310 -0.19637 -0.26434 0.01022 0.20804 35 11 H 1S 0.04310 0.19637 -0.26434 0.01022 -0.20804 36 12 H 1S -0.25024 -0.07863 -0.18663 0.09021 0.24467 37 13 H 1S -0.07728 0.21243 0.18368 0.17966 0.11025 38 14 H 1S -0.07728 -0.21243 0.18368 0.17966 -0.11025 39 15 H 1S -0.18710 0.16682 0.10409 -0.19946 0.19282 40 16 H 1S -0.18710 -0.16682 0.10409 -0.19946 -0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52044 -0.50333 -0.48949 -0.48381 1 1 C 1S 0.04419 0.05557 0.00973 -0.00001 0.06539 2 1PX -0.17424 -0.31508 0.15111 0.00024 0.01677 3 1PY 0.01938 0.23682 0.04275 -0.00002 0.17652 4 1PZ -0.00001 0.00026 -0.00005 0.41188 0.00016 5 2 C 1S -0.04419 0.05557 -0.00973 0.00000 0.06539 6 1PX 0.17424 -0.31508 -0.15111 0.00025 0.01677 7 1PY 0.01938 -0.23682 0.04275 0.00002 -0.17652 8 1PZ 0.00001 0.00027 0.00006 0.41188 0.00016 9 3 C 1S -0.06596 0.02591 -0.07050 0.00002 -0.07025 10 1PX 0.03288 0.20805 0.10475 -0.00012 -0.19900 11 1PY 0.45480 0.05472 -0.10539 0.00008 -0.16508 12 1PZ 0.00011 0.00018 -0.00002 0.36469 0.00001 13 4 C 1S -0.02981 -0.05120 0.06317 0.00004 -0.01585 14 1PX -0.30928 -0.28030 -0.13727 0.00002 0.01292 15 1PY 0.02598 0.07377 0.01608 -0.00028 0.39486 16 1PZ -0.00007 0.00001 -0.00006 0.35649 0.00010 17 5 C 1S 0.02981 -0.05120 -0.06317 0.00004 -0.01585 18 1PX 0.30928 -0.28030 0.13727 0.00002 0.01292 19 1PY 0.02598 -0.07377 0.01608 0.00028 -0.39486 20 1PZ 0.00008 0.00001 0.00007 0.35649 0.00010 21 6 C 1S 0.06596 0.02591 0.07050 0.00002 -0.07025 22 1PX -0.03288 0.20805 -0.10475 -0.00012 -0.19900 23 1PY 0.45480 -0.05472 -0.10539 -0.00008 0.16508 24 1PZ -0.00010 0.00018 0.00003 0.36469 0.00001 25 7 C 1S 0.02312 -0.02343 0.03970 -0.00003 0.02881 26 1PX 0.14706 0.33692 0.17548 -0.00005 -0.13739 27 1PY -0.02974 -0.12025 0.45637 0.00008 -0.29349 28 1PZ -0.00005 0.00005 -0.00011 0.26509 0.00019 29 8 C 1S -0.02312 -0.02343 -0.03970 -0.00003 0.02881 30 1PX -0.14706 0.33692 -0.17548 -0.00004 -0.13739 31 1PY -0.02974 0.12025 0.45637 -0.00009 0.29349 32 1PZ 0.00005 0.00005 0.00012 0.26509 0.00019 33 9 H 1S 0.29605 0.06034 -0.10454 0.00012 -0.16436 34 10 H 1S 0.19265 0.18436 0.13444 -0.00016 0.12225 35 11 H 1S -0.19265 0.18436 -0.13444 -0.00016 0.12225 36 12 H 1S -0.29605 0.06034 0.10454 0.00012 -0.16436 37 13 H 1S 0.09661 0.18693 0.24685 -0.00006 -0.18452 38 14 H 1S -0.09661 0.18693 -0.24685 -0.00005 -0.18452 39 15 H 1S 0.02613 0.08293 -0.30743 -0.00002 0.23306 40 16 H 1S -0.02613 0.08293 0.30743 -0.00004 0.23306 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42335 -0.39635 -0.39492 -0.31569 1 1 C 1S -0.06391 0.02317 0.00001 -0.00006 0.00001 2 1PX 0.29201 0.12192 -0.00009 -0.00007 0.00006 3 1PY 0.01289 0.37177 0.00006 0.00000 0.00000 4 1PZ -0.00006 -0.00016 -0.36024 -0.34969 0.23240 5 2 C 1S 0.06391 0.02317 0.00001 0.00006 -0.00001 6 1PX -0.29201 0.12192 -0.00010 0.00007 -0.00006 7 1PY 0.01289 -0.37177 -0.00006 0.00001 0.00000 8 1PZ 0.00006 -0.00015 -0.36024 0.34969 -0.23240 9 3 C 1S 0.02342 -0.02985 -0.00001 0.00002 0.00001 10 1PX 0.34207 -0.11532 -0.00003 -0.00007 -0.00005 11 1PY -0.04992 0.29128 -0.00004 -0.00013 -0.00009 12 1PZ 0.00003 -0.00010 0.22553 0.43022 0.36635 13 4 C 1S 0.02575 0.01979 -0.00002 0.00003 0.00001 14 1PX -0.29239 0.06094 -0.00019 -0.00008 -0.00013 15 1PY -0.00809 -0.28096 -0.00001 0.00000 -0.00002 16 1PZ -0.00013 -0.00016 0.44475 0.26139 0.32263 17 5 C 1S -0.02575 0.01979 -0.00002 -0.00003 -0.00001 18 1PX 0.29239 0.06094 -0.00019 0.00008 0.00013 19 1PY -0.00809 0.28096 0.00000 -0.00001 -0.00002 20 1PZ 0.00012 -0.00016 0.44475 -0.26139 -0.32263 21 6 C 1S -0.02342 -0.02985 -0.00001 -0.00002 -0.00001 22 1PX -0.34207 -0.11532 -0.00003 0.00007 0.00005 23 1PY -0.04992 -0.29128 0.00003 -0.00012 -0.00008 24 1PZ -0.00004 -0.00011 0.22553 -0.43022 -0.36635 25 7 C 1S 0.03689 -0.02482 0.00005 0.00003 -0.00007 26 1PX -0.30507 -0.02254 -0.00009 -0.00007 0.00013 27 1PY -0.06933 -0.20295 -0.00009 -0.00006 0.00007 28 1PZ 0.00009 -0.00007 -0.34866 -0.35256 0.45573 29 8 C 1S -0.03689 -0.02482 0.00005 -0.00003 0.00007 30 1PX 0.30507 -0.02254 -0.00010 0.00008 -0.00014 31 1PY -0.06933 0.20295 0.00009 -0.00007 0.00006 32 1PZ -0.00010 -0.00006 -0.34866 0.35256 -0.45573 33 9 H 1S -0.02504 0.24153 0.00000 -0.00004 -0.00001 34 10 H 1S 0.23253 -0.14931 0.00003 0.00002 0.00003 35 11 H 1S -0.23253 -0.14931 0.00003 -0.00002 -0.00003 36 12 H 1S 0.02504 0.24153 0.00000 0.00004 0.00001 37 13 H 1S -0.21119 -0.11551 -0.00003 -0.00001 0.00003 38 14 H 1S 0.21119 -0.11551 -0.00003 0.00001 -0.00003 39 15 H 1S 0.07535 0.16739 0.00003 0.00000 0.00000 40 16 H 1S -0.07535 0.16739 0.00003 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- -0.02503 0.04200 0.04229 0.09830 0.14375 1 1 C 1S 0.00001 -0.00005 -0.00001 0.00006 0.11709 2 1PX -0.00006 -0.00004 -0.00009 0.00002 0.11653 3 1PY 0.00000 0.00002 -0.00001 -0.00013 0.49740 4 1PZ -0.24648 -0.37395 -0.35492 0.44468 0.00011 5 2 C 1S 0.00001 -0.00005 0.00001 -0.00006 -0.11709 6 1PX -0.00006 -0.00004 0.00009 -0.00003 -0.11653 7 1PY 0.00000 -0.00002 -0.00001 -0.00013 0.49740 8 1PZ -0.24648 -0.37394 0.35492 -0.44468 -0.00011 9 3 C 1S -0.00001 0.00004 0.00000 0.00007 -0.06714 10 1PX 0.00007 -0.00004 -0.00004 0.00000 -0.08122 11 1PY 0.00008 -0.00011 -0.00005 -0.00014 0.18329 12 1PZ -0.36676 0.42617 0.24829 0.34503 0.00015 13 4 C 1S -0.00001 -0.00003 0.00003 0.00001 -0.08015 14 1PX -0.00012 0.00006 0.00017 0.00008 0.02049 15 1PY -0.00003 0.00001 0.00001 -0.00010 0.29178 16 1PZ 0.33205 -0.25466 -0.46478 -0.33402 -0.00009 17 5 C 1S -0.00001 -0.00003 -0.00002 -0.00001 0.08015 18 1PX -0.00012 0.00006 -0.00017 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H 1S 0.01943 0.00497 -0.00135 0.84360 40 16 H 1S 0.00982 -0.00135 0.00497 0.00572 0.84360 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08953 2 1PX 0.00000 0.94795 3 1PY 0.00000 0.00000 0.94900 4 1PZ 0.00000 0.00000 0.00000 0.95141 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08953 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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17 18 19 20 16 1PZ 0.99460 17 5 C 1S 0.00000 1.10713 18 1PX 0.00000 0.00000 1.04555 19 1PY 0.00000 0.00000 0.00000 0.99087 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99460 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 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 1.11380 22 1PX 0.00000 0.97902 23 1PY 0.00000 0.00000 1.07028 24 1PZ 0.00000 0.00000 0.00000 1.00633 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.12373 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 1.07582 27 1PY 0.00000 1.11880 28 1PZ 0.00000 0.00000 1.04765 29 8 C 1S 0.00000 0.00000 0.00000 1.12373 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07582 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 1.11880 32 1PZ 0.00000 1.04765 33 9 H 1S 0.00000 0.00000 0.84926 34 10 H 1S 0.00000 0.00000 0.00000 0.85388 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.85388 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 0.84179 38 14 H 1S 0.00000 0.00000 0.84179 39 15 H 1S 0.00000 0.00000 0.00000 0.84360 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.08953 2 1PX 0.94795 3 1PY 0.94900 4 1PZ 0.95141 5 2 C 1S 1.08953 6 1PX 0.94795 7 1PY 0.94900 8 1PZ 0.95141 9 3 C 1S 1.11380 10 1PX 0.97902 11 1PY 1.07028 12 1PZ 1.00633 13 4 C 1S 1.10713 14 1PX 1.04555 15 1PY 0.99087 16 1PZ 0.99460 17 5 C 1S 1.10713 18 1PX 1.04555 19 1PY 0.99087 20 1PZ 0.99460 21 6 C 1S 1.11380 22 1PX 0.97902 23 1PY 1.07028 24 1PZ 1.00633 25 7 C 1S 1.12373 26 1PX 1.07582 27 1PY 1.11880 28 1PZ 1.04765 29 8 C 1S 1.12373 30 1PX 1.07582 31 1PY 1.11880 32 1PZ 1.04765 33 9 H 1S 0.84926 34 10 H 1S 0.85388 35 11 H 1S 0.85388 36 12 H 1S 0.84926 37 13 H 1S 0.84179 38 14 H 1S 0.84179 39 15 H 1S 0.84360 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937891 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937891 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138148 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138148 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169427 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 4.366006 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.366006 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849256 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853878 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853878 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849256 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 0.841792 0.000000 0.000000 0.000000 14 H 0.000000 0.841792 0.000000 0.000000 15 H 0.000000 0.000000 0.843603 0.000000 16 H 0.000000 0.000000 0.000000 0.843603 Mulliken charges: 1 1 C 0.062109 2 C 0.062109 3 C -0.169427 4 C -0.138148 5 C -0.138148 6 C -0.169427 7 C -0.366006 8 C -0.366006 9 H 0.150744 10 H 0.146122 11 H 0.146122 12 H 0.150744 13 H 0.158208 14 H 0.158208 15 H 0.156397 16 H 0.156397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062109 2 C 0.062109 3 C -0.018682 4 C 0.007974 5 C 0.007974 6 C -0.018682 7 C -0.051401 8 C -0.051401 APT charges: 1 1 C 0.072209 2 C 0.072209 3 C -0.193731 4 C -0.153131 5 C -0.153131 6 C -0.193731 7 C -0.463294 8 C -0.463294 9 H 0.172903 10 H 0.178359 11 H 0.178359 12 H 0.172902 13 H 0.165530 14 H 0.165530 15 H 0.221132 16 H 0.221132 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072209 2 C 0.072209 3 C -0.020829 4 C 0.025229 5 C 0.025229 6 C -0.020829 7 C -0.076633 8 C -0.076633 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2469 Y= 0.0000 Z= 0.0003 Tot= 0.2469 N-N= 1.866679164880D+02 E-N=-3.231327718994D+02 KE=-2.480827075674D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086337 -1.081337 2 O -1.009414 -1.000127 3 O -0.986905 -0.982694 4 O -0.899549 -0.888579 5 O -0.832939 -0.832213 6 O -0.764129 -0.752327 7 O -0.716566 -0.712473 8 O -0.625624 -0.604290 9 O -0.602206 -0.556593 10 O -0.589327 -0.589829 11 O -0.524634 -0.505932 12 O -0.520443 -0.476445 13 O -0.503332 -0.506241 14 O -0.489491 -0.472689 15 O -0.483814 -0.468020 16 O -0.445080 -0.422614 17 O -0.423352 -0.419228 18 O -0.396346 -0.399895 19 O -0.394920 -0.395016 20 O -0.315694 -0.337592 21 V -0.025028 -0.291018 22 V 0.042000 -0.252205 23 V 0.042286 -0.247881 24 V 0.098302 -0.215644 25 V 0.143748 -0.196686 26 V 0.146445 -0.192289 27 V 0.157608 -0.207683 28 V 0.171056 -0.177240 29 V 0.192485 -0.180394 30 V 0.200481 -0.188867 31 V 0.201356 -0.206625 32 V 0.214877 -0.188843 33 V 0.217908 -0.200722 34 V 0.220566 -0.217453 35 V 0.222266 -0.214195 36 V 0.225197 -0.215865 37 V 0.227154 -0.182138 38 V 0.230289 -0.198159 39 V 0.231219 -0.221332 40 V 0.242841 -0.220061 Total kinetic energy from orbitals=-2.480827075674D+01 Exact polarizability: 107.323 0.000 101.906 -0.002 0.000 13.023 Approx polarizability: 84.773 0.000 65.485 -0.001 0.000 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 --- -1.4767 -0.3732 -0.0031 0.2671 1.0914 2.3475 Low frequencies --- 6.3677 194.4434 337.1735 Diagonal vibrational polarizability: 2.6905709 2.6604376 10.8008916 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 -- 6.3674 194.4433 337.1735 Red. masses -- 3.1296 3.1731 2.5156 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8178 0.0685 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 0.41 0.00 0.00 -0.28 -0.01 0.49 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 0.25 0.00 0.00 -0.22 0.36 0.24 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 -- 386.2769 410.9301 419.8673 Red. masses -- 2.0943 2.2750 2.9210 Frc consts -- 0.1841 0.2263 0.3034 IR Inten -- 0.0000 9.3305 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 -0.30 0.00 0.00 0.13 -0.06 -0.32 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 0.13 0.00 0.00 -0.47 -0.47 -0.05 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 -- 473.5322 553.9477 576.4968 Red. masses -- 4.7285 6.8549 1.0733 Frc consts -- 0.6247 1.2393 0.2102 IR Inten -- 0.4046 0.8631 12.2952 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 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 14 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 15 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 16 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 595.0175 707.7308 805.4488 Red. masses -- 1.1187 2.6665 1.2630 Frc consts -- 0.2334 0.7869 0.4828 IR Inten -- 0.0000 0.0000 73.0495 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 0.48 0.00 0.00 0.08 0.00 0.00 0.16 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 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 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 -- 817.6090 836.6611 895.7683 Red. masses -- 5.9979 3.4499 1.5248 Frc consts -- 2.3623 1.4229 0.7209 IR Inten -- 1.9292 0.7520 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 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 0.10 14 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 -0.10 15 1 0.02 -0.07 0.00 -0.49 0.13 0.00 0.00 0.00 0.06 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 -- 951.5210 954.2433 958.8992 Red. masses -- 1.5682 1.5645 1.4496 Frc consts -- 0.8366 0.8393 0.7853 IR Inten -- 5.9384 2.6768 0.0370 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 0.27 -0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 14 1 0.27 0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 -0.43 0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 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 -- 983.7426 1029.2223 1036.8072 Red. masses -- 1.6673 1.3926 1.3613 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0000 187.9387 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 -0.07 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 -0.05 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 -- 1099.1246 1163.6466 1194.5557 Red. masses -- 1.8780 1.4184 1.0638 Frc consts -- 1.3367 1.1316 0.8944 IR Inten -- 3.3494 16.1305 3.3851 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 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 14 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 15 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 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 -- 1268.0721 1314.9939 1330.1255 Red. masses -- 1.3563 1.2500 1.1720 Frc consts -- 1.2849 1.2736 1.2217 IR Inten -- 0.0115 7.4012 33.1921 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 -0.04 0.08 0.00 -0.14 0.34 0.00 -0.18 0.46 0.00 14 1 0.04 0.08 0.00 0.14 0.34 0.00 -0.18 -0.46 0.00 15 1 0.14 -0.02 0.00 -0.43 -0.01 0.00 -0.44 -0.02 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 -- 1354.7096 1378.1095 1415.0073 Red. masses -- 1.5165 1.7722 6.0151 Frc consts -- 1.6398 1.9830 7.0960 IR Inten -- 2.0669 4.0736 23.3124 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 -0.15 0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 14 1 0.15 0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 15 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 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 -- 1715.7258 1748.4703 1748.5890 Red. masses -- 10.1092 9.7324 9.4677 Frc consts -- 17.5333 17.5303 17.0557 IR Inten -- 0.3022 1.3498 0.8816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.36 -0.31 0.00 0.32 -0.18 0.00 2 6 -0.14 -0.08 0.00 0.36 0.30 0.00 -0.32 -0.18 0.00 3 6 0.40 0.18 0.00 0.07 0.07 0.00 -0.22 -0.11 0.00 4 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 0.25 0.14 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 -0.31 0.21 0.00 -0.28 0.17 0.00 8 6 0.07 0.06 0.00 -0.31 -0.21 0.00 0.28 0.17 0.00 9 1 -0.04 0.16 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 0.00 0.00 -0.04 -0.19 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 0.04 -0.11 0.00 13 1 0.03 0.01 0.00 -0.18 -0.09 0.00 -0.16 -0.09 0.00 14 1 0.03 -0.01 0.00 -0.18 0.09 0.00 0.16 -0.09 0.00 15 1 0.01 -0.06 0.00 -0.02 0.19 0.00 0.03 0.17 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 -- 1765.9753 2726.9155 2726.9997 Red. masses -- 9.7949 1.0956 1.0941 Frc consts -- 17.9978 4.8002 4.7940 IR Inten -- 0.0374 43.3030 37.1574 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 0.35 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 -0.35 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 -0.04 0.20 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 11 1 0.04 0.20 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 -0.10 -0.04 0.00 0.50 0.18 0.00 0.49 0.18 0.00 14 1 0.10 -0.04 0.00 0.50 -0.18 0.00 -0.49 0.18 0.00 15 1 0.02 0.12 0.00 -0.04 0.46 0.00 -0.04 0.46 0.00 16 1 -0.02 0.12 0.00 -0.04 -0.46 0.00 0.04 0.46 0.00 37 38 39 A A A Frequencies -- 2745.0046 2748.6135 2755.6445 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7595 4.8021 IR Inten -- 96.7845 38.8873 97.7635 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 0.39 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 11 1 -0.39 -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 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 14 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 15 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 16 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4684 2781.8931 2788.6549 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8076 4.8319 IR Inten -- 190.7082 239.6188 114.8467 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 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 14 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 15 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 16 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.53 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 -- 560.82912 766.056551326.88564 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 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 0.06528 Rotational constants (GHZ): 3.21799 2.35589 1.36013 Zero-point vibrational energy 325785.0 (Joules/Mol) 77.86449 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.16 279.76 485.12 555.77 591.24 (Kelvin) 604.09 681.31 797.01 829.45 856.10 1018.27 1158.86 1176.36 1203.77 1288.81 1369.02 1372.94 1379.64 1415.38 1480.82 1491.73 1581.39 1674.23 1718.70 1824.47 1891.98 1913.75 1949.12 1982.79 2035.88 2468.54 2515.66 2515.83 2540.84 3923.42 3923.54 3949.44 3954.64 3964.75 3977.45 4002.52 4012.25 Zero-point correction= 0.124085 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090845 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178135 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 86.959 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.543 19.287 Vibration 1 0.593 1.987 8.908 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.225 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.447 0.923 Vibration 6 0.783 1.427 0.892 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 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.163870D-41 -41.785502 -96.214674 Total V=0 0.194760D+16 15.289500 35.205375 Vib (Bot) 0.145309D-54 -54.837708 -126.268489 Vib (Bot) 1 0.325435D+02 1.512464 3.482578 Vib (Bot) 2 0.102762D+01 0.011832 0.027244 Vib (Bot) 3 0.551692D+00 -0.258304 -0.594766 Vib (Bot) 4 0.466008D+00 -0.331607 -0.763553 Vib (Bot) 5 0.430241D+00 -0.366288 -0.843410 Vib (Bot) 6 0.418245D+00 -0.378570 -0.871689 Vib (Bot) 7 0.355143D+00 -0.449597 -1.035235 Vib (Bot) 8 0.282224D+00 -0.549406 -1.265055 Vib (Bot) 9 0.265251D+00 -0.576343 -1.327078 Vib (Bot) 10 0.252235D+00 -0.598194 -1.377393 Vib (V=0) 0.172701D+03 2.237294 5.151560 Vib (V=0) 1 0.330473D+02 1.519137 3.497941 Vib (V=0) 2 0.164280D+01 0.215586 0.496404 Vib (V=0) 3 0.124456D+01 0.095014 0.218779 Vib (V=0) 4 0.118349D+01 0.073166 0.168471 Vib (V=0) 5 0.115963D+01 0.064318 0.148098 Vib (V=0) 6 0.115187D+01 0.061402 0.141383 Vib (V=0) 7 0.111329D+01 0.046609 0.107321 Vib (V=0) 8 0.107415D+01 0.031066 0.071531 Vib (V=0) 9 0.106600D+01 0.027758 0.063915 Vib (V=0) 10 0.106002D+01 0.025314 0.058288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270277D+06 5.431809 12.507202 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060433 -0.000004540 -0.000014073 2 6 0.000060374 0.000004566 -0.000014156 3 6 -0.000031640 0.000009263 0.000026092 4 6 -0.000001108 -0.000008183 -0.000000393 5 6 -0.000001112 0.000008182 -0.000000409 6 6 -0.000031655 -0.000009263 0.000026025 7 6 -0.000015739 -0.000042839 -0.000038456 8 6 -0.000015794 0.000042821 -0.000038686 9 1 0.000007021 0.000001672 -0.000003755 10 1 -0.000010018 -0.000005713 -0.000001633 11 1 -0.000010013 0.000005714 -0.000001620 12 1 0.000007023 -0.000001671 -0.000003751 13 1 -0.000017355 0.000012781 0.000018056 14 1 -0.000017313 -0.000012791 0.000018148 15 1 0.000008427 0.000019102 0.000014265 16 1 0.000008467 -0.000019101 0.000014346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060433 RMS 0.000021319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036411 RMS 0.000011695 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 0.02893 Eigenvalues --- 0.03046 0.04437 0.04448 0.08569 0.08589 Eigenvalues --- 0.10410 0.10591 0.10776 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14738 0.15352 0.16556 Eigenvalues --- 0.18516 0.26236 0.26378 0.26900 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28086 0.37885 Eigenvalues --- 0.38733 0.39908 0.42612 0.66342 0.71789 Eigenvalues --- 0.75008 0.76595 Angle between quadratic step and forces= 62.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026806 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81094 -0.00002 0.00000 -0.00005 -0.00005 2.81089 R2 2.78424 0.00004 0.00000 0.00011 0.00011 2.78435 R3 2.53907 -0.00002 0.00000 -0.00004 -0.00004 2.53902 R4 2.78424 0.00004 0.00000 0.00011 0.00011 2.78435 R5 2.53906 -0.00002 0.00000 -0.00004 -0.00004 2.53902 R6 2.54501 0.00000 0.00000 -0.00002 -0.00002 2.54499 R7 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R8 2.75555 0.00000 0.00000 0.00002 0.00002 2.75557 R9 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R10 2.54501 0.00000 0.00000 -0.00002 -0.00002 2.54499 R11 2.05729 0.00001 0.00000 0.00003 0.00003 2.05732 R12 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R13 2.04093 -0.00003 0.00000 -0.00010 -0.00010 2.04082 R14 2.03987 0.00002 0.00000 0.00009 0.00009 2.03996 R15 2.04093 -0.00003 0.00000 -0.00010 -0.00010 2.04082 R16 2.03987 0.00002 0.00000 0.00009 0.00009 2.03996 A1 2.04482 -0.00001 0.00000 -0.00006 -0.00006 2.04476 A2 2.14224 0.00001 0.00000 0.00006 0.00006 2.14230 A3 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A4 2.04482 -0.00001 0.00000 -0.00006 -0.00006 2.04476 A5 2.14224 0.00001 0.00000 0.00006 0.00006 2.14230 A6 2.09612 0.00000 0.00000 0.00000 0.00000 2.09612 A7 2.13207 0.00002 0.00000 0.00012 0.00012 2.13219 A8 2.03065 -0.00002 0.00000 -0.00015 -0.00015 2.03050 A9 2.12046 0.00000 0.00000 0.00003 0.00003 2.12050 A10 2.10629 -0.00001 0.00000 -0.00006 -0.00006 2.10623 A11 2.12940 0.00000 0.00000 0.00002 0.00002 2.12942 A12 2.04749 0.00001 0.00000 0.00004 0.00004 2.04754 A13 2.10629 -0.00001 0.00000 -0.00006 -0.00006 2.10623 A14 2.04749 0.00001 0.00000 0.00004 0.00004 2.04754 A15 2.12940 0.00000 0.00000 0.00002 0.00002 2.12942 A16 2.13207 0.00002 0.00000 0.00012 0.00012 2.13219 A17 2.03065 -0.00002 0.00000 -0.00015 -0.00015 2.03050 A18 2.12046 0.00000 0.00000 0.00003 0.00003 2.12050 A19 2.15861 0.00000 0.00000 0.00006 0.00006 2.15867 A20 2.15344 0.00000 0.00000 -0.00002 -0.00002 2.15342 A21 1.97114 0.00000 0.00000 -0.00004 -0.00004 1.97110 A22 2.15861 0.00000 0.00000 0.00006 0.00006 2.15867 A23 2.15344 0.00000 0.00000 -0.00002 -0.00002 2.15342 A24 1.97114 0.00000 0.00000 -0.00004 -0.00004 1.97110 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D2 -3.14135 0.00000 0.00000 -0.00022 -0.00022 -3.14157 D3 3.14138 0.00000 0.00000 0.00023 0.00023 -3.14157 D4 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D5 0.00040 0.00000 0.00000 -0.00042 -0.00042 -0.00001 D6 -3.14141 0.00000 0.00000 -0.00020 -0.00020 3.14158 D7 -3.14097 -0.00001 0.00000 -0.00064 -0.00064 3.14158 D8 0.00041 0.00000 0.00000 -0.00042 -0.00042 -0.00001 D9 0.00017 -0.00001 0.00000 -0.00017 -0.00017 0.00000 D10 3.14124 0.00001 0.00000 0.00036 0.00036 -3.14159 D11 3.14153 -0.00001 0.00000 0.00007 0.00007 -3.14159 D12 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00000 D13 -0.00042 0.00001 0.00000 0.00041 0.00041 -0.00001 D14 3.14139 0.00000 0.00000 0.00019 0.00019 3.14158 D15 3.14095 0.00001 0.00000 0.00063 0.00063 3.14158 D16 -0.00042 0.00000 0.00000 0.00041 0.00041 -0.00001 D17 -0.00017 0.00001 0.00000 0.00017 0.00017 0.00000 D18 -3.14124 -0.00001 0.00000 -0.00036 -0.00036 -3.14159 D19 -3.14153 0.00001 0.00000 -0.00006 -0.00006 -3.14159 D20 0.00059 -0.00001 0.00000 -0.00059 -0.00059 0.00000 D21 0.00043 -0.00001 0.00000 -0.00043 -0.00043 0.00000 D22 -3.14119 -0.00001 0.00000 -0.00040 -0.00040 -3.14159 D23 -3.14139 0.00000 0.00000 -0.00020 -0.00020 3.14159 D24 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D26 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D27 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D29 -0.00043 0.00001 0.00000 0.00043 0.00043 0.00000 D30 3.14139 0.00000 0.00000 0.00020 0.00020 3.14159 D31 3.14119 0.00001 0.00000 0.00040 0.00040 -3.14159 D32 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000730 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-4.368865D-08 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) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3436 -DE/DX = 0.0 ! ! 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) 1.08 -DE/DX = 0.0 ! ! R14 R(7,15) 1.0795 -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) 117.1597 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.7414 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0988 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1597 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.7414 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.0988 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1589 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.3476 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4936 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.6814 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.0058 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.3128 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6814 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.3128 -DE/DX = 0.0 ! ! A15 A(6,5,11) 122.0058 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1589 -DE/DX = 0.0 ! ! A17 A(1,6,12) 116.3476 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4936 -DE/DX = 0.0 ! ! A19 A(1,7,13) 123.6792 -DE/DX = 0.0 ! ! A20 A(1,7,15) 123.3828 -DE/DX = 0.0 ! ! A21 A(13,7,15) 112.9379 -DE/DX = 0.0 ! ! A22 A(2,8,14) 123.6792 -DE/DX = 0.0 ! ! A23 A(2,8,16) 123.3828 -DE/DX = 0.0 ! ! A24 A(14,8,16) 112.9379 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0007 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9862 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0123 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0007 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0232 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0107 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0358 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0234 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 0.0096 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -180.0204 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) -180.0037 -DE/DX = 0.0 ! ! D12 D(6,1,7,15) -0.0337 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0242 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 179.9884 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) 179.9631 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.0243 -DE/DX = 0.0 ! ! D17 D(1,2,8,14) -0.0097 -DE/DX = 0.0 ! ! D18 D(1,2,8,16) -179.9795 -DE/DX = 0.0 ! ! D19 D(3,2,8,14) -179.9963 -DE/DX = 0.0 ! ! D20 D(3,2,8,16) 0.0339 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0246 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.977 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 180.0113 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.0098 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,5,11) -180.0013 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -179.9983 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0002 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0245 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9886 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -180.0229 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0098 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8|HNT14|08-Mar-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.6028084407,0.7437420891,-0.5893837898|C,-0.602 792546,-0.7437412729,-0.5893734877|C,-1.78913406,-1.4162983801,-0.0316 584939|C,-2.8371254823,-0.7291042079,0.4615328363|C,-2.8371366837,0.72 90717038,0.4615321182|C,-1.7891576002,1.4162814953,-0.031663669|C,0.42 00499487,1.4704424893,-1.0699766267|C,0.4200876491,-1.4704264153,-1.06 99428857|H,-1.7752236457,-2.5062193132,-0.0384038593|H,-3.7123578774,- 1.228646397,0.8734000908|H,-3.7123754203,1.228600848,0.8734017141|H,-1 .7752641466,2.5062026348,-0.0384105345|H,1.3158712824,1.0384240885,-1. 4910350321|H,1.3159049324,-1.0383945916,-1.4909961776|H,0.4308390096,2 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 15:29:29 2018.