Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6648. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_ ring.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; -------------- react_opt_ring -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49536 -0.91331 0. C -1.65228 -1.35859 0.55127 C -2.65245 -0.43532 1.07249 C -2.37606 0.98554 0.96697 C -1.1351 1.40421 0.33557 C -0.22751 0.50154 -0.11455 H -4.48485 -0.36393 2.22548 H 0.26027 -1.60552 -0.37201 H -1.8637 -2.42323 0.64066 C -3.87593 -0.90075 1.50597 C -3.34045 1.91581 1.29963 H -0.95647 2.47655 0.24847 H 0.71047 0.81044 -0.56996 H -3.24913 2.95882 1.01678 H -4.11597 -1.9558 1.49288 H -4.13476 1.7259 2.01356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3567 estimate D2E/DX2 ! ! R2 R(1,6) 1.4445 estimate D2E/DX2 ! ! R3 R(1,8) 1.0902 estimate D2E/DX2 ! ! R4 R(2,3) 1.4575 estimate D2E/DX2 ! ! R5 R(2,9) 1.0891 estimate D2E/DX2 ! ! R6 R(3,4) 1.4513 estimate D2E/DX2 ! ! R7 R(3,10) 1.3789 estimate D2E/DX2 ! ! R8 R(4,5) 1.4539 estimate D2E/DX2 ! ! R9 R(4,11) 1.3806 estimate D2E/DX2 ! ! R10 R(5,6) 1.3569 estimate D2E/DX2 ! ! R11 R(5,12) 1.0906 estimate D2E/DX2 ! ! R12 R(6,13) 1.0875 estimate D2E/DX2 ! ! R13 R(7,10) 1.0847 estimate D2E/DX2 ! ! R14 R(10,15) 1.0821 estimate D2E/DX2 ! ! R15 R(11,14) 1.0845 estimate D2E/DX2 ! ! R16 R(11,16) 1.0847 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7836 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.4205 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.7958 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.5046 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3133 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.1714 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.6103 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4946 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.4851 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.4265 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.6048 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.4512 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.5601 estimate D2E/DX2 ! ! A14 A(4,5,12) 117.2333 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.2027 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0832 estimate D2E/DX2 ! ! A17 A(1,6,13) 118.1217 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.7948 estimate D2E/DX2 ! ! A19 A(3,10,7) 122.6531 estimate D2E/DX2 ! ! A20 A(3,10,15) 121.4746 estimate D2E/DX2 ! ! A21 A(7,10,15) 111.47 estimate D2E/DX2 ! ! A22 A(4,11,14) 121.7595 estimate D2E/DX2 ! ! A23 A(4,11,16) 123.5113 estimate D2E/DX2 ! ! A24 A(14,11,16) 113.6828 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.3131 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.914 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 178.8061 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0331 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.2271 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.5721 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.8879 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.313 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.7469 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.5062 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5686 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -7.6721 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8274 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 172.6134 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -171.8559 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0699 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 155.8673 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 1.4416 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -31.6581 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 173.9161 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.9202 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.7947 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -173.7193 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 6.9956 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -165.5095 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 26.9349 estimate D2E/DX2 ! ! D27 D(5,4,11,14) 6.1099 estimate D2E/DX2 ! ! D28 D(5,4,11,16) -161.4458 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 1.4123 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -178.7961 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.3308 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.4608 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 -0.495356 -0.913313 0.000000 2 6 0 -1.652277 -1.358586 0.551271 3 6 0 -2.652453 -0.435318 1.072494 4 6 0 -2.376059 0.985536 0.966972 5 6 0 -1.135096 1.404209 0.335567 6 6 0 -0.227510 0.501541 -0.114545 7 1 0 -4.484854 -0.363930 2.225476 8 1 0 0.260274 -1.605523 -0.372007 9 1 0 -1.863698 -2.423233 0.640656 10 6 0 -3.875927 -0.900750 1.505972 11 6 0 -3.340451 1.915813 1.299631 12 1 0 -0.956468 2.476552 0.248468 13 1 0 0.710470 0.810435 -0.569957 14 1 0 -3.249134 2.958824 1.016782 15 1 0 -4.115969 -1.955800 1.492884 16 1 0 -4.134756 1.725902 2.013559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356700 0.000000 3 C 2.455970 1.457549 0.000000 4 C 2.842131 2.488288 1.451329 0.000000 5 C 2.427505 2.819050 2.495855 1.453942 0.000000 6 C 1.444532 2.435846 2.857816 2.453608 1.356880 7 H 4.601158 3.437411 2.166139 2.802125 4.233078 8 H 1.090193 2.138053 3.455422 3.931501 3.392080 9 H 2.136038 1.089111 2.181840 3.462471 3.908101 10 C 3.700861 2.462862 1.378919 2.469453 3.767604 11 C 4.217530 3.759210 2.460234 1.380626 2.460640 12 H 3.430094 3.909491 3.469059 2.180508 1.090602 13 H 2.179490 3.397702 3.944464 3.452459 2.139779 14 H 4.859072 4.626736 3.446641 2.158381 2.711095 15 H 4.052693 2.704270 2.151853 3.457648 4.638388 16 H 4.925963 4.220788 2.784546 2.176350 3.452116 6 7 8 9 10 6 C 0.000000 7 H 4.934543 0.000000 8 H 2.178058 5.550199 0.000000 9 H 3.435366 3.690913 2.491063 0.000000 10 C 4.231246 1.084737 4.596919 2.667544 0.000000 11 C 3.700062 2.713683 5.306543 4.630590 2.874428 12 H 2.136311 4.942308 4.304508 4.998477 4.637966 13 H 1.087484 6.015394 2.465505 4.306801 5.317205 14 H 4.055657 3.745483 5.922663 5.570228 3.940620 15 H 4.872624 1.790759 4.769907 2.453062 1.082091 16 H 4.614592 2.129525 6.008794 4.925230 2.687738 11 12 13 14 15 11 C 0.000000 12 H 2.665098 0.000000 13 H 4.596431 2.494884 0.000000 14 H 1.084534 2.465605 4.776168 0.000000 15 H 3.953247 5.583615 5.933117 5.013143 0.000000 16 H 1.084749 3.712214 5.566763 1.816036 3.718385 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 1.846191 -0.736315 -0.007045 2 6 0 0.671459 -1.414908 0.005196 3 6 0 -0.609105 -0.720099 0.048160 4 6 0 -0.586929 0.731004 0.060853 5 6 0 0.700955 1.403979 0.011769 6 6 0 1.865659 0.708086 -0.006109 7 1 0 -2.732659 -1.052954 0.316276 8 1 0 2.803573 -1.257637 -0.019810 9 1 0 0.646700 -2.503735 0.003203 10 6 0 -1.790109 -1.421267 -0.074365 11 6 0 -1.758375 1.452898 -0.051894 12 1 0 0.694151 2.494516 0.001900 13 1 0 2.831423 1.207707 -0.023382 14 1 0 -1.755678 2.514046 -0.275884 15 1 0 -1.799402 -2.498015 -0.181367 16 1 0 -2.726574 1.075809 0.259674 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2934118 2.3307843 1.3681795 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.488794883922 -1.391434144108 -0.013313515430 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 1.268872759840 -2.673788958979 0.009819626828 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 -1.151042548540 -1.360790754878 0.091008676063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.109134346895 1.381397665640 0.114995078651 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 1.324612545132 2.653136631564 0.022240853232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.525583743296 1.338088012388 -0.011543877711 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.163976606553 -1.989795612849 0.597674924048 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.297985167206 -2.376590338095 -0.037436120223 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.222084965484 -4.731374257769 0.006052874465 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 C10 Shell 10 SP 6 bf 28 - 31 -3.382816493687 -2.685805807634 -0.140529336501 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 C11 Shell 11 SP 6 bf 32 - 35 -3.322847084183 2.745579505548 -0.098065839904 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.311755914360 4.713952091149 0.003590345684 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 5.350614895320 2.282236276477 -0.044185496661 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 -3.317750884236 4.750858912789 -0.521345971486 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 -3.400376748497 -4.720564554620 -0.342734037367 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 -5.152477456392 2.032984585674 0.490713490169 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 186.7949597579 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) = 0.102627901876 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0041 ********************************************************************** 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 -- -1.09091 -1.00462 -0.98051 -0.89009 -0.83525 Alpha occ. eigenvalues -- -0.76704 -0.71674 -0.62523 -0.59857 -0.58315 Alpha occ. eigenvalues -- -0.52404 -0.52201 -0.49976 -0.49576 -0.47886 Alpha occ. eigenvalues -- -0.44805 -0.42852 -0.39057 -0.38629 -0.30694 Alpha virt. eigenvalues -- -0.03264 0.03721 0.03770 0.09659 0.14806 Alpha virt. eigenvalues -- 0.14976 0.16581 0.17350 0.18848 0.19599 Alpha virt. eigenvalues -- 0.19768 0.21193 0.21609 0.22036 0.22196 Alpha virt. eigenvalues -- 0.22472 0.22686 0.22927 0.23030 0.24077 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09091 -1.00462 -0.98051 -0.89009 -0.83525 1 1 C 1S 0.34061 0.36368 0.19630 -0.27446 0.28435 2 1PX -0.11679 -0.01684 -0.09066 0.06713 0.18870 3 1PY 0.05348 0.06733 -0.12884 0.18394 0.12037 4 1PZ 0.00180 0.00061 0.00102 -0.00090 -0.00393 5 2 C 1S 0.35257 0.11166 0.40430 -0.25298 -0.20390 6 1PX -0.00206 0.18492 -0.02831 -0.19665 0.15100 7 1PY 0.12459 0.04493 0.00346 -0.01168 -0.01753 8 1PZ 0.00148 -0.00133 0.00110 0.00092 -0.00561 9 3 C 1S 0.39011 -0.32600 0.28612 0.15628 -0.15233 10 1PX 0.06697 0.17346 0.02162 -0.16389 -0.24912 11 1PY 0.05563 -0.03187 -0.20203 -0.10887 -0.06342 12 1PZ -0.00744 0.00696 -0.01007 -0.00698 -0.00192 13 4 C 1S 0.39220 -0.31400 -0.29735 -0.16011 -0.15009 14 1PX 0.06571 0.17687 -0.01950 0.15737 -0.25117 15 1PY -0.05599 0.03565 -0.20074 -0.10581 0.07115 16 1PZ -0.01024 0.00874 0.01131 0.00794 -0.00199 17 5 C 1S 0.35506 0.12710 -0.39860 0.25017 -0.20765 18 1PX -0.00457 0.18329 0.03680 0.19884 0.14821 19 1PY -0.12481 -0.04867 0.00079 -0.01299 0.01490 20 1PZ 0.00074 -0.00176 -0.00067 -0.00166 -0.00622 21 6 C 1S 0.34083 0.37084 -0.17954 0.27914 0.28109 22 1PX -0.11887 -0.02258 0.08757 -0.06069 0.18640 23 1PY -0.05074 -0.06219 -0.13223 0.18270 -0.12715 24 1PZ 0.00188 0.00067 -0.00143 0.00138 -0.00461 25 7 H 1S 0.05873 -0.14696 0.08147 0.15145 0.20088 26 8 H 1S 0.09947 0.14285 0.08097 -0.13862 0.19065 27 9 H 1S 0.10767 0.02444 0.18522 -0.10316 -0.08127 28 10 C 1S 0.16559 -0.33271 0.27135 0.37422 0.30730 29 1PX 0.08427 -0.07480 0.10227 0.04214 -0.09459 30 1PY 0.05410 -0.08111 -0.00295 -0.00349 -0.00797 31 1PZ 0.01093 -0.02450 0.01424 0.02158 0.02529 32 11 C 1S 0.16688 -0.32425 -0.28188 -0.36672 0.31990 33 1PX 0.08387 -0.06892 -0.10501 -0.04310 -0.09615 34 1PY -0.05646 0.08390 0.00286 0.00033 0.00820 35 1PZ 0.00751 -0.01671 -0.00828 -0.01092 0.01457 36 12 H 1S 0.10837 0.03112 -0.18339 0.10284 -0.08282 37 13 H 1S 0.09967 0.14581 -0.07401 0.14166 0.18904 38 14 H 1S 0.05554 -0.10993 -0.13101 -0.16789 0.15204 39 15 H 1S 0.05557 -0.11500 0.12880 0.17333 0.14700 40 16 H 1S 0.05858 -0.14402 -0.08394 -0.14488 0.20612 6 7 8 9 10 O O O O O Eigenvalues -- -0.76704 -0.71674 -0.62523 -0.59857 -0.58315 1 1 C 1S -0.08732 -0.24434 0.02511 -0.02329 0.18650 2 1PX -0.11253 -0.08558 0.34012 -0.14705 0.14636 3 1PY -0.20454 0.14547 -0.16801 -0.29515 -0.08156 4 1PZ -0.00021 0.00165 -0.00885 0.01025 -0.00508 5 2 C 1S 0.28296 0.14649 0.02089 0.06186 -0.17324 6 1PX 0.03598 -0.28523 -0.05139 0.30064 0.00615 7 1PY -0.20682 -0.01559 -0.28980 -0.07186 0.23709 8 1PZ -0.00384 0.00555 -0.00689 0.01156 -0.00507 9 3 C 1S -0.21913 0.19296 0.10136 -0.03128 0.22045 10 1PX 0.03100 0.16037 -0.14997 -0.15960 -0.13882 11 1PY -0.30985 -0.11805 -0.05204 0.26777 -0.09275 12 1PZ -0.01127 -0.00686 -0.01669 0.04879 -0.02004 13 4 C 1S -0.21267 -0.19700 0.10409 -0.03220 -0.21902 14 1PX 0.04142 -0.16133 -0.15220 -0.16276 0.13187 15 1PY 0.31352 -0.11389 0.05854 -0.26453 -0.08880 16 1PZ -0.01015 0.00124 -0.01315 0.04822 -0.00163 17 5 C 1S 0.28478 -0.13695 0.01796 0.06863 0.17267 18 1PX 0.03073 0.28799 -0.04906 0.29959 -0.00326 19 1PY 0.20640 -0.01272 0.29028 0.07448 0.24012 20 1PZ -0.00466 -0.00883 -0.00599 0.00976 -0.00554 21 6 C 1S -0.09471 0.24144 0.02842 -0.02865 -0.18535 22 1PX -0.10992 0.08508 0.34791 -0.14498 -0.14622 23 1PY 0.20217 0.15386 0.16124 0.29620 -0.08146 24 1PZ 0.00030 -0.00305 -0.00943 0.01092 -0.00062 25 7 H 1S 0.08633 -0.20860 -0.16614 0.18106 -0.11935 26 8 H 1S -0.04056 -0.20022 0.26265 -0.00571 0.21138 27 9 H 1S 0.25255 0.08023 0.19709 0.06646 -0.25640 28 10 C 1S 0.17652 -0.26017 -0.09185 -0.02282 -0.02802 29 1PX -0.05960 0.19983 0.23574 -0.18486 0.27263 30 1PY -0.16763 0.06824 0.11253 0.26774 0.22293 31 1PZ -0.00019 -0.01965 -0.01829 0.07409 0.00301 32 11 C 1S 0.17554 0.26256 -0.09614 -0.02490 0.02827 33 1PX -0.05312 -0.20271 0.24299 -0.19468 -0.25880 34 1PY 0.16684 0.07014 -0.11665 -0.27141 0.22226 35 1PZ -0.01063 0.00337 -0.00429 0.08092 -0.03058 36 12 H 1S 0.25327 -0.07118 0.19555 0.07481 0.25806 37 13 H 1S -0.04623 0.20013 0.26687 -0.01165 -0.21089 38 14 H 1S 0.18129 0.16844 -0.11752 -0.19357 0.17318 39 15 H 1S 0.18318 -0.16708 -0.11452 -0.18615 -0.17394 40 16 H 1S 0.08185 0.20922 -0.17094 0.18775 0.10915 11 12 13 14 15 O O O O O Eigenvalues -- -0.52404 -0.52201 -0.49976 -0.49576 -0.47886 1 1 C 1S 0.02518 0.04615 -0.05846 0.00367 0.00405 2 1PX -0.28800 -0.29566 -0.08164 -0.08918 -0.03027 3 1PY 0.01885 0.06526 -0.11259 0.26920 -0.25323 4 1PZ 0.01062 -0.08339 -0.06897 0.20467 0.28973 5 2 C 1S 0.06872 -0.01443 0.03761 0.05915 -0.05755 6 1PX 0.02785 0.21166 0.12626 -0.05386 0.14980 7 1PY 0.44986 0.06938 -0.05173 -0.11280 0.12229 8 1PZ 0.01482 -0.10543 -0.06409 0.21788 0.27620 9 3 C 1S 0.03890 -0.04618 0.03648 -0.02164 0.04773 10 1PX 0.20586 -0.29702 -0.09848 -0.12074 -0.05201 11 1PY 0.03337 -0.17437 0.13082 -0.18829 0.04051 12 1PZ 0.02027 -0.15499 -0.06231 0.26432 0.25805 13 4 C 1S -0.03265 -0.04772 -0.00181 -0.04716 0.04139 14 1PX -0.16447 -0.31538 0.16228 -0.00020 -0.06693 15 1PY 0.00691 0.18974 -0.07684 0.21120 -0.04721 16 1PZ 0.00189 -0.14844 -0.15000 0.23602 0.25710 17 5 C 1S -0.06839 -0.03234 -0.06859 0.01029 -0.05092 18 1PX -0.04094 0.20276 -0.04372 -0.12724 0.17298 19 1PY 0.44809 -0.02672 -0.12261 0.05579 -0.12487 20 1PZ -0.00527 -0.10489 -0.10531 0.20433 0.27564 21 6 C 1S -0.03029 0.04960 0.03504 0.04197 -0.00050 22 1PX 0.32105 -0.24898 0.12710 0.00786 -0.05441 23 1PY 0.03249 -0.05292 0.13556 -0.25813 0.25272 24 1PZ -0.00595 -0.08260 -0.09071 0.19662 0.29061 25 7 H 1S 0.11254 -0.18336 0.20062 0.18427 -0.16337 26 8 H 1S -0.17783 -0.19137 -0.04664 -0.15882 0.07330 27 9 H 1S -0.29061 -0.06508 0.04883 0.10998 -0.12754 28 10 C 1S 0.01960 0.03341 0.04771 -0.01198 0.00821 29 1PX -0.17932 0.30605 -0.16132 -0.04952 0.17287 30 1PY -0.05348 0.10619 0.31888 0.37754 -0.22085 31 1PZ 0.02574 -0.10193 0.05062 0.26626 0.08248 32 11 C 1S -0.02211 0.02230 -0.03034 -0.03521 0.02191 33 1PX 0.14051 0.34563 0.13831 0.07716 0.17520 34 1PY -0.02719 -0.09887 0.48872 0.00099 0.21358 35 1PZ -0.00798 -0.09220 -0.24439 0.14988 0.07765 36 12 H 1S 0.29040 -0.04031 -0.11715 0.04860 -0.12540 37 13 H 1S 0.20320 -0.15555 0.15510 -0.06372 0.04846 38 14 H 1S -0.02120 -0.04840 0.37192 -0.04247 0.15557 39 15 H 1S 0.03944 -0.05684 -0.20804 -0.30679 0.15839 40 16 H 1S -0.09250 -0.21270 -0.26361 -0.02438 -0.16389 16 17 18 19 20 O O O O O Eigenvalues -- -0.44805 -0.42852 -0.39057 -0.38629 -0.30694 1 1 C 1S 0.02625 0.01492 -0.00629 0.00195 0.00389 2 1PX 0.29768 -0.06679 0.02740 -0.03245 -0.01628 3 1PY 0.02913 0.29007 -0.01056 -0.00976 -0.00259 4 1PZ 0.01827 0.08136 0.42158 0.29544 -0.29349 5 2 C 1S 0.01307 -0.02475 0.02081 -0.01894 -0.01301 6 1PX -0.33256 0.11716 -0.04541 0.06294 0.01993 7 1PY 0.01961 -0.30049 0.02696 -0.00733 -0.00158 8 1PZ 0.05781 0.05551 0.18030 0.46310 -0.33367 9 3 C 1S 0.05161 0.00967 -0.03097 -0.00306 0.00031 10 1PX 0.28487 -0.11337 0.04423 -0.04820 -0.02091 11 1PY -0.00220 0.36566 -0.02938 -0.03620 -0.03600 12 1PZ 0.07244 0.00864 -0.39266 0.30387 0.23573 13 4 C 1S -0.05303 0.01784 -0.02803 -0.00135 -0.00070 14 1PX -0.29772 -0.08354 0.02349 0.04506 0.01390 15 1PY -0.04166 -0.36285 0.03572 -0.00719 -0.02332 16 1PZ -0.07360 -0.00041 -0.36774 -0.33463 -0.24296 17 5 C 1S -0.01293 -0.02040 0.01583 0.02011 0.01399 18 1PX 0.33786 0.07541 -0.02725 -0.07089 -0.01811 19 1PY 0.06216 0.29446 -0.01911 -0.02055 -0.00162 20 1PZ -0.07566 0.04669 0.21210 -0.44627 0.33198 21 6 C 1S -0.02400 0.01678 -0.00608 -0.00184 -0.00294 22 1PX -0.30347 -0.03354 0.02081 0.03211 0.01617 23 1PY -0.01781 -0.29040 0.01126 -0.00052 -0.00291 24 1PZ -0.03514 0.07644 0.44169 -0.26030 0.29922 25 7 H 1S 0.19224 -0.11427 0.03952 -0.04528 -0.00164 26 8 H 1S 0.22406 -0.16399 0.01907 -0.02501 -0.00845 27 9 H 1S -0.00237 0.24833 -0.01385 -0.00666 -0.00633 28 10 C 1S -0.05253 -0.02014 0.03809 -0.02926 -0.05795 29 1PX -0.29031 0.01453 -0.08074 0.09830 0.07845 30 1PY 0.00916 -0.19150 0.12200 -0.09540 -0.11932 31 1PZ 0.11313 -0.09108 -0.32658 0.27051 0.46814 32 11 C 1S 0.04306 -0.02806 0.01913 0.01549 0.03194 33 1PX 0.28390 -0.02614 -0.05299 -0.09010 -0.06471 34 1PY 0.01647 0.17307 -0.13044 -0.12495 -0.13924 35 1PZ -0.11182 -0.09606 -0.29999 -0.28710 -0.46415 36 12 H 1S 0.04315 0.24745 -0.01239 -0.00458 0.00374 37 13 H 1S -0.24780 -0.13306 0.01195 0.03000 0.00752 38 14 H 1S 0.05873 0.15205 -0.04725 -0.04622 -0.01969 39 15 H 1S -0.04634 0.16632 -0.04845 0.03541 0.02203 40 16 H 1S -0.19506 -0.08375 0.03343 0.05157 0.00782 21 22 23 24 25 V V V V V Eigenvalues -- -0.03264 0.03721 0.03770 0.09659 0.14806 1 1 C 1S 0.00001 -0.00025 0.00144 0.00174 0.09648 2 1PX 0.00310 0.00042 0.00519 0.00226 -0.01845 3 1PY 0.00005 0.00320 0.00016 -0.00042 0.32839 4 1PZ 0.31536 -0.17790 0.50064 0.34944 -0.00514 5 2 C 1S -0.01256 -0.01409 0.00360 -0.00129 0.13077 6 1PX 0.01514 0.02682 -0.00981 -0.00626 -0.20669 7 1PY -0.00917 -0.01139 0.00432 0.00121 0.24407 8 1PZ -0.34551 0.39883 -0.29957 -0.35616 0.01162 9 3 C 1S 0.01045 -0.00313 -0.03127 0.04439 -0.01218 10 1PX -0.00061 0.01540 0.00197 -0.01716 -0.21920 11 1PY 0.03563 0.03174 -0.01128 0.00843 0.45649 12 1PZ -0.24482 -0.41821 -0.30622 0.43364 0.00244 13 4 C 1S 0.00441 0.00116 0.03231 -0.04406 -0.06168 14 1PX 0.00077 0.01317 -0.00609 0.01322 -0.00872 15 1PY -0.03009 -0.02340 -0.00257 0.01004 0.39548 16 1PZ -0.24314 -0.28498 0.42992 -0.43246 -0.00225 17 5 C 1S -0.01177 -0.01277 0.00039 0.00303 -0.04600 18 1PX 0.01016 0.03019 0.00154 0.00525 -0.02111 19 1PY 0.00588 0.01338 0.00161 0.00261 0.17003 20 1PZ -0.34756 0.47892 0.13950 0.35642 -0.00474 21 6 C 1S 0.00078 -0.00103 -0.00115 -0.00133 -0.09000 22 1PX 0.00479 -0.00339 -0.00699 -0.00484 -0.06490 23 1PY -0.00100 -0.00192 0.00131 -0.00004 0.34440 24 1PZ 0.31524 -0.34120 -0.40517 -0.34915 0.00532 25 7 H 1S 0.03175 0.03786 0.03145 -0.04235 -0.10890 26 8 H 1S -0.00385 -0.00476 0.00098 0.00038 0.13879 27 9 H 1S 0.00655 0.00614 -0.00396 0.00491 0.19806 28 10 C 1S -0.05215 -0.03616 -0.02626 0.01810 0.01404 29 1PX 0.06310 0.06343 0.04538 -0.06202 0.00500 30 1PY -0.09648 -0.07125 -0.04779 0.04477 0.08845 31 1PZ 0.44540 0.35201 0.23898 -0.23122 0.06122 32 11 C 1S -0.02829 -0.00981 0.01602 -0.00239 -0.06517 33 1PX 0.05090 0.03616 -0.05260 0.05017 -0.10257 34 1PY 0.11680 0.06215 -0.08452 0.05755 0.11249 35 1PZ 0.45358 0.24817 -0.34695 0.23113 -0.04847 36 12 H 1S 0.00593 0.00456 0.00221 -0.00650 -0.19916 37 13 H 1S -0.00275 -0.00510 0.00108 0.00056 -0.04072 38 14 H 1S -0.00171 -0.00622 0.01599 -0.02224 -0.10215 39 15 H 1S 0.00992 0.00330 -0.00444 0.00962 0.13557 40 16 H 1S 0.02180 0.01780 -0.03176 0.03185 0.03997 26 27 28 29 30 V V V V V Eigenvalues -- 0.14976 0.16581 0.17350 0.18848 0.19599 1 1 C 1S 0.02562 -0.18933 -0.12206 0.17995 0.29968 2 1PX 0.15621 0.03508 -0.13655 -0.27869 -0.21150 3 1PY 0.12910 -0.34748 -0.33325 -0.12652 -0.00948 4 1PZ 0.00276 -0.00332 -0.00003 0.00283 -0.00278 5 2 C 1S -0.11584 -0.08540 0.15770 -0.24744 -0.23392 6 1PX 0.35134 0.11534 -0.38161 -0.10436 -0.21165 7 1PY -0.06541 -0.07397 0.03853 -0.29010 -0.08272 8 1PZ -0.01738 0.00125 0.00730 0.00174 0.01277 9 3 C 1S 0.13347 0.36938 -0.24874 0.23550 0.23763 10 1PX 0.35598 0.13586 -0.25208 -0.02535 -0.23965 11 1PY 0.01830 0.36590 0.12703 -0.16739 -0.02767 12 1PZ 0.01926 -0.02091 0.01623 -0.01799 -0.04398 13 4 C 1S 0.12456 -0.36103 0.23985 0.26965 -0.26524 14 1PX 0.42308 -0.12366 0.25809 -0.04034 0.29871 15 1PY 0.22001 0.37494 0.11513 0.17566 -0.05489 16 1PZ 0.01065 0.03149 -0.01692 -0.01886 0.04653 17 5 C 1S -0.17022 0.08998 -0.14846 -0.26551 0.15254 18 1PX 0.40797 -0.10314 0.39188 -0.09490 0.16866 19 1PY 0.18746 -0.07042 0.01900 0.29238 -0.05586 20 1PZ -0.02274 -0.00341 -0.00907 0.00088 -0.01500 21 6 C 1S -0.03623 0.18862 0.11229 0.20404 -0.29647 22 1PX 0.14035 -0.03080 0.14392 -0.27983 0.10139 23 1PY 0.08274 -0.34818 -0.34252 0.11200 -0.00763 24 1PZ 0.00342 0.00390 -0.00119 0.00516 0.00446 25 7 H 1S 0.09415 -0.00427 -0.09822 0.11263 -0.03660 26 8 H 1S -0.13676 -0.06013 0.07616 0.04557 -0.06858 27 9 H 1S 0.05778 -0.00482 -0.12471 -0.09998 0.10869 28 10 C 1S 0.08677 -0.05540 0.05366 -0.14367 -0.17856 29 1PX 0.17642 -0.01707 0.00648 -0.12063 -0.25264 30 1PY 0.06727 0.04736 0.05532 -0.18735 -0.12864 31 1PZ -0.02135 0.02940 0.03056 -0.05661 -0.00530 32 11 C 1S 0.06141 0.05234 -0.04941 -0.16769 0.20228 33 1PX 0.14674 0.01274 0.00508 -0.14142 0.30463 34 1PY -0.01139 0.04753 0.04653 0.20246 -0.15964 35 1PZ -0.04936 -0.04488 -0.02387 -0.05881 0.00511 36 12 H 1S -0.06537 -0.00145 0.13063 -0.08464 -0.07379 37 13 H 1S -0.19071 0.04850 -0.07942 0.03732 0.16112 38 14 H 1S -0.08247 -0.13922 -0.02196 -0.09114 -0.00875 39 15 H 1S -0.01524 0.13830 0.02888 -0.09628 0.01230 40 16 H 1S 0.13972 0.00520 0.09674 0.11491 0.05628 31 32 33 34 35 V V V V V Eigenvalues -- 0.19768 0.21193 0.21609 0.22036 0.22196 1 1 C 1S -0.10656 -0.34107 -0.13355 -0.11533 -0.10249 2 1PX -0.29569 -0.00524 0.03120 -0.02399 -0.27448 3 1PY 0.02966 0.09737 0.07424 0.07213 -0.07415 4 1PZ 0.00521 -0.00208 -0.00048 0.00067 0.00490 5 2 C 1S -0.19452 0.17577 -0.12168 0.19624 -0.26300 6 1PX -0.07722 0.19107 0.13554 -0.02177 -0.03878 7 1PY 0.00987 0.08905 0.32566 -0.05988 0.14718 8 1PZ -0.00571 0.00536 0.00058 -0.00162 -0.00339 9 3 C 1S -0.19402 0.16232 0.12729 -0.09509 0.02074 10 1PX 0.24884 -0.24327 -0.13376 -0.06512 0.06318 11 1PY 0.12535 -0.09962 -0.10851 0.11885 0.00963 12 1PZ 0.03065 -0.03581 -0.00694 0.02596 0.01914 13 4 C 1S -0.14227 -0.15438 0.11021 -0.09672 0.02864 14 1PX 0.17781 0.23929 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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 0.84895 37 13 H 1S 0.00000 0.85331 38 14 H 1S 0.00000 0.00000 0.84921 39 15 H 1S 0.00000 0.00000 0.00000 0.85043 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84238 Gross orbital populations: 1 1 1 C 1S 1.10693 2 1PX 1.04402 3 1PY 0.99279 4 1PZ 0.99201 5 2 C 1S 1.11301 6 1PX 0.97957 7 1PY 1.07075 8 1PZ 1.00844 9 3 C 1S 1.08901 10 1PX 0.94837 11 1PY 0.95333 12 1PZ 0.95135 13 4 C 1S 1.08815 14 1PX 0.94869 15 1PY 0.95515 16 1PZ 0.96197 17 5 C 1S 1.11213 18 1PX 0.97853 19 1PY 1.07033 20 1PZ 1.00482 21 6 C 1S 1.10674 22 1PX 1.04538 23 1PY 0.99181 24 1PZ 0.99581 25 7 H 1S 0.84275 26 8 H 1S 0.85405 27 9 H 1S 0.84870 28 10 C 1S 1.13525 29 1PX 1.06490 30 1PY 1.11700 31 1PZ 1.03928 32 11 C 1S 1.13514 33 1PX 1.06625 34 1PY 1.11388 35 1PZ 1.02947 36 12 H 1S 0.84895 37 13 H 1S 0.85331 38 14 H 1S 0.84921 39 15 H 1S 0.85043 40 16 H 1S 0.84238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135745 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.942056 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.953950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165818 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139726 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.842748 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854047 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848701 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.356429 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.344741 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848948 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853306 0.000000 0.000000 0.000000 14 H 0.000000 0.849206 0.000000 0.000000 15 H 0.000000 0.000000 0.850430 0.000000 16 H 0.000000 0.000000 0.000000 0.842380 Mulliken charges: 1 1 C -0.135745 2 C -0.171766 3 C 0.057944 4 C 0.046050 5 C -0.165818 6 C -0.139726 7 H 0.157252 8 H 0.145953 9 H 0.151299 10 C -0.356429 11 C -0.344741 12 H 0.151052 13 H 0.146694 14 H 0.150794 15 H 0.149570 16 H 0.157620 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010208 2 C -0.020468 3 C 0.057944 4 C 0.046050 5 C -0.014766 6 C 0.006968 10 C -0.049608 11 C -0.036327 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3315 Y= 0.0368 Z= 0.4147 Tot= 0.5322 N-N= 1.867949597579D+02 E-N=-3.234591512890D+02 KE=-2.477972824314D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.090912 -1.084744 2 O -1.004620 -0.997040 3 O -0.980508 -0.977396 4 O -0.890090 -0.882239 5 O -0.835248 -0.835147 6 O -0.767040 -0.754867 7 O -0.716737 -0.713411 8 O -0.625232 -0.606138 9 O -0.598569 -0.550523 10 O -0.583150 -0.587674 11 O -0.524037 -0.504337 12 O -0.522011 -0.483112 13 O -0.499756 -0.501060 14 O -0.495761 -0.481022 15 O -0.478856 -0.464709 16 O -0.448046 -0.424056 17 O -0.428521 -0.421244 18 O -0.390565 -0.397919 19 O -0.386295 -0.389123 20 O -0.306936 -0.334103 21 V -0.032642 -0.296243 22 V 0.037213 -0.255415 23 V 0.037697 -0.251197 24 V 0.096590 -0.217598 25 V 0.148064 -0.189206 26 V 0.149758 -0.185299 27 V 0.165806 -0.198513 28 V 0.173503 -0.176180 29 V 0.188478 -0.187668 30 V 0.195989 -0.189494 31 V 0.197680 -0.198393 32 V 0.211925 -0.196945 33 V 0.216092 -0.207751 34 V 0.220363 -0.220123 35 V 0.221961 -0.214877 36 V 0.224720 -0.212035 37 V 0.226861 -0.184977 38 V 0.229272 -0.225396 39 V 0.230304 -0.202841 40 V 0.240772 -0.222704 Total kinetic energy from orbitals=-2.477972824314D+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 -0.006239746 -0.011566622 0.002874506 2 6 0.010905002 -0.002971059 -0.007444946 3 6 -0.043037772 -0.023523713 0.008887575 4 6 -0.037234517 0.040281985 0.006190713 5 6 0.013096211 -0.000665485 -0.008157055 6 6 -0.004388194 0.012167061 0.002002469 7 1 -0.005717066 0.004462129 -0.014573653 8 1 -0.000259844 0.000349277 0.000308627 9 1 -0.000074969 -0.000178193 -0.000150527 10 6 0.043354196 -0.002362235 0.018582011 11 6 0.034279595 -0.012243306 0.005716791 12 1 -0.000010459 -0.000332724 0.000334969 13 1 0.000383855 0.000048442 -0.000071770 14 1 -0.000372478 -0.003245034 0.001744853 15 1 -0.002203625 0.002307161 -0.005180424 16 1 -0.002480189 -0.002527684 -0.011064139 ------------------------------------------------------------------- Cartesian Forces: Max 0.043354196 RMS 0.014680948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034959618 RMS 0.007597998 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 --- 0.01387 0.01608 0.01715 0.01850 0.01914 Eigenvalues --- 0.02033 0.02091 0.02187 0.02345 0.02368 Eigenvalues --- 0.02374 0.02474 0.02907 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21997 0.22426 0.24354 0.24664 Eigenvalues --- 0.24823 0.34743 0.34790 0.34916 0.35105 Eigenvalues --- 0.35427 0.35428 0.35452 0.35743 0.35850 Eigenvalues --- 0.36077 0.37705 0.38643 0.48988 0.49300 Eigenvalues --- 0.51192 0.52821 RFO step: Lambda=-2.06909865D-02 EMin= 1.38742996D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04460293 RMS(Int)= 0.01400833 Iteration 2 RMS(Cart)= 0.01334749 RMS(Int)= 0.00390981 Iteration 3 RMS(Cart)= 0.00051061 RMS(Int)= 0.00387790 Iteration 4 RMS(Cart)= 0.00000251 RMS(Int)= 0.00387790 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00387790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56379 -0.00649 0.00000 -0.01222 -0.01231 2.55148 R2 2.72977 0.00938 0.00000 0.02140 0.02128 2.75105 R3 2.06017 -0.00051 0.00000 -0.00138 -0.00138 2.05879 R4 2.75437 0.00850 0.00000 0.02227 0.02230 2.77667 R5 2.05812 0.00018 0.00000 0.00048 0.00048 2.05860 R6 2.74261 0.02427 0.00000 0.06195 0.06206 2.80467 R7 2.60578 -0.03330 0.00000 -0.06481 -0.06481 2.54097 R8 2.74755 0.00987 0.00000 0.02555 0.02563 2.77319 R9 2.60901 -0.03496 0.00000 -0.06847 -0.06847 2.54053 R10 2.56413 -0.00597 0.00000 -0.01124 -0.01127 2.55286 R11 2.06094 -0.00036 0.00000 -0.00097 -0.00097 2.05997 R12 2.05505 0.00037 0.00000 0.00101 0.00101 2.05606 R13 2.04986 -0.00425 0.00000 -0.01133 -0.01133 2.03852 R14 2.04486 -0.00170 0.00000 -0.00449 -0.00449 2.04037 R15 2.04947 -0.00361 0.00000 -0.00961 -0.00961 2.03986 R16 2.04988 -0.00502 0.00000 -0.01340 -0.01340 2.03648 A1 2.10807 0.00185 0.00000 0.00297 0.00285 2.11093 A2 2.11919 -0.00089 0.00000 -0.00126 -0.00123 2.11795 A3 2.05592 -0.00096 0.00000 -0.00169 -0.00166 2.05427 A4 2.12066 0.00127 0.00000 0.00414 0.00418 2.12484 A5 2.11732 -0.00068 0.00000 -0.00235 -0.00237 2.11495 A6 2.04503 -0.00059 0.00000 -0.00183 -0.00185 2.04318 A7 2.05269 -0.00264 0.00000 -0.00611 -0.00604 2.04664 A8 2.10303 -0.00417 0.00000 -0.01565 -0.01596 2.08707 A9 2.12031 0.00695 0.00000 0.02564 0.02536 2.14568 A10 2.06693 -0.00481 0.00000 -0.01304 -0.01330 2.05363 A11 2.10495 0.00939 0.00000 0.03582 0.03520 2.14015 A12 2.10227 -0.00429 0.00000 -0.01511 -0.01586 2.08641 A13 2.12162 0.00090 0.00000 0.00287 0.00302 2.12464 A14 2.04611 -0.00054 0.00000 -0.00197 -0.00205 2.04406 A15 2.11539 -0.00036 0.00000 -0.00093 -0.00100 2.11438 A16 2.09585 0.00346 0.00000 0.00979 0.00973 2.10557 A17 2.06161 -0.00179 0.00000 -0.00521 -0.00521 2.05641 A18 2.12572 -0.00167 0.00000 -0.00454 -0.00454 2.12118 A19 2.14070 0.00389 0.00000 0.05179 0.03338 2.17408 A20 2.12013 0.00182 0.00000 0.04042 0.02201 2.14214 A21 1.94552 0.00085 0.00000 0.03765 0.01919 1.96470 A22 2.12511 0.00099 0.00000 0.01317 0.00877 2.13387 A23 2.15568 0.00038 0.00000 0.00979 0.00538 2.16106 A24 1.98414 0.00005 0.00000 0.00809 0.00368 1.98782 D1 -0.02292 0.00056 0.00000 0.01020 0.01004 -0.01288 D2 3.14009 0.00060 0.00000 0.01202 0.01195 -3.13115 D3 3.12075 0.00003 0.00000 -0.00133 -0.00144 3.11932 D4 0.00058 0.00008 0.00000 0.00048 0.00047 0.00105 D5 0.00396 -0.00003 0.00000 -0.00199 -0.00207 0.00189 D6 -3.13412 -0.00057 0.00000 -0.01317 -0.01310 3.13596 D7 -3.13964 0.00047 0.00000 0.00914 0.00900 -3.13063 D8 0.00546 -0.00006 0.00000 -0.00204 -0.00203 0.00343 D9 0.01304 -0.00033 0.00000 -0.00262 -0.00238 0.01066 D10 3.02825 0.00144 0.00000 0.03340 0.03325 3.06151 D11 3.13406 -0.00037 0.00000 -0.00437 -0.00422 3.12984 D12 -0.13390 0.00140 0.00000 0.03165 0.03141 -0.10249 D13 0.01444 -0.00051 0.00000 -0.01272 -0.01266 0.00178 D14 3.01267 0.00139 0.00000 0.04635 0.04707 3.05974 D15 -2.99945 -0.00144 0.00000 -0.04593 -0.04632 -3.04577 D16 -0.00122 0.00046 0.00000 0.01314 0.01341 0.01219 D17 2.72040 0.01281 0.00000 0.26120 0.26161 2.98200 D18 0.02516 -0.00548 0.00000 -0.10633 -0.10700 -0.08184 D19 -0.55254 0.01390 0.00000 0.29615 0.29682 -0.25572 D20 3.03541 -0.00439 0.00000 -0.07137 -0.07178 2.96363 D21 -0.03351 0.00108 0.00000 0.02135 0.02104 -0.01247 D22 3.12056 0.00121 0.00000 0.02406 0.02366 -3.13897 D23 -3.03197 -0.00198 0.00000 -0.04196 -0.04113 -3.07311 D24 0.12210 -0.00184 0.00000 -0.03925 -0.03852 0.08358 D25 -2.88868 -0.00157 0.00000 -0.04683 -0.04706 -2.93574 D26 0.47010 -0.00991 0.00000 -0.23028 -0.23062 0.23948 D27 0.10664 0.00035 0.00000 0.01372 0.01407 0.12070 D28 -2.81776 -0.00799 0.00000 -0.16973 -0.16950 -2.98726 D29 0.02465 -0.00070 0.00000 -0.01378 -0.01363 0.01102 D30 -3.12058 -0.00014 0.00000 -0.00218 -0.00219 -3.12277 D31 -3.12991 -0.00084 0.00000 -0.01660 -0.01636 3.13691 D32 0.00804 -0.00028 0.00000 -0.00500 -0.00491 0.00313 Item Value Threshold Converged? Maximum Force 0.034960 0.000450 NO RMS Force 0.007598 0.000300 NO Maximum Displacement 0.226739 0.001800 NO RMS Displacement 0.054309 0.001200 NO Predicted change in Energy=-1.357220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512445 -0.917121 -0.005089 2 6 0 -1.650537 -1.368279 0.564304 3 6 0 -2.665462 -0.449064 1.097183 4 6 0 -2.397609 1.005446 0.973017 5 6 0 -1.144844 1.414891 0.327643 6 6 0 -0.251664 0.509804 -0.128447 7 1 0 -4.561127 -0.363487 2.105491 8 1 0 0.245152 -1.604648 -0.379638 9 1 0 -1.845155 -2.435161 0.667251 10 6 0 -3.823531 -0.941378 1.571005 11 6 0 -3.291168 1.940781 1.339203 12 1 0 -0.956016 2.485196 0.243429 13 1 0 0.684082 0.816915 -0.590882 14 1 0 -3.174582 2.982017 1.079512 15 1 0 -4.080127 -1.988540 1.512740 16 1 0 -4.164230 1.734991 1.936500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350187 0.000000 3 C 2.463648 1.469350 0.000000 4 C 2.864750 2.521851 1.484170 0.000000 5 C 2.439040 2.838621 2.525629 1.467506 0.000000 6 C 1.455794 2.442119 2.871936 2.462512 1.350915 7 H 4.599226 3.443312 2.148850 2.799515 4.241977 8 H 1.089465 2.130852 3.462375 3.953030 3.398522 9 H 2.128991 1.089363 2.191421 3.498067 3.927935 10 C 3.667145 2.432611 1.344621 2.486155 3.778005 11 C 4.206664 3.773859 2.482225 1.344393 2.430334 12 H 3.440098 3.928688 3.501568 2.190924 1.090091 13 H 2.186712 3.399996 3.958751 3.460945 2.132189 14 H 4.844235 4.638236 3.468694 2.126468 2.672271 15 H 4.022449 2.680888 2.131655 3.476509 4.647977 16 H 4.913145 4.222779 2.778643 2.140440 3.436216 6 7 8 9 10 6 C 0.000000 7 H 4.931996 0.000000 8 H 2.186510 5.551275 0.000000 9 H 3.441681 3.706329 2.480949 0.000000 10 C 4.213348 1.078740 4.560605 2.638585 0.000000 11 C 3.666098 2.740373 5.294340 4.657396 2.940065 12 H 2.129924 4.957731 4.307881 5.017978 4.661170 13 H 1.088018 6.014648 2.470071 4.307660 5.299427 14 H 4.014281 3.763979 5.904337 5.593135 4.006960 15 H 4.857195 1.795414 4.736719 2.430930 1.079715 16 H 4.590562 2.142358 5.996693 4.937537 2.722611 11 12 13 14 15 11 C 0.000000 12 H 2.636293 0.000000 13 H 4.559705 2.483779 0.000000 14 H 1.079447 2.422375 4.729394 0.000000 15 H 4.011500 5.602279 5.915529 5.070911 0.000000 16 H 1.077659 3.704312 5.544064 1.808011 3.748510 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 1.838548 -0.738107 -0.008988 2 6 0 0.675075 -1.422948 0.009152 3 6 0 -0.624554 -0.738247 0.042846 4 6 0 -0.611349 0.745865 0.042252 5 6 0 0.693907 1.415609 0.005870 6 6 0 1.850407 0.717636 -0.011832 7 1 0 -2.747342 -1.061945 0.123752 8 1 0 2.798974 -1.252401 -0.013234 9 1 0 0.661938 -2.512166 0.021080 10 6 0 -1.756888 -1.459347 -0.033577 11 6 0 -1.735406 1.480614 -0.021242 12 1 0 0.693251 2.505698 0.008266 13 1 0 2.816707 1.217593 -0.021351 14 1 0 -1.719139 2.543631 -0.208153 15 1 0 -1.759428 -2.527100 -0.193831 16 1 0 -2.723405 1.080241 0.136585 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2116774 2.3683670 1.3644967 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 186.7625327291 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_ring.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000028 0.000356 -0.001320 Ang= 0.16 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) = 0.901073781348E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0036 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 -0.001689415 -0.002878483 0.001189173 2 6 0.005857024 0.001371054 -0.002468371 3 6 -0.004343872 -0.000722186 -0.002040717 4 6 -0.004332708 0.001187981 -0.000512430 5 6 0.006212271 -0.003792181 -0.003678479 6 6 -0.002255330 0.003447725 0.001389127 7 1 -0.001712031 0.001901692 -0.004457723 8 1 0.000154252 0.000799683 -0.000438167 9 1 -0.000742055 0.000060406 0.000006726 10 6 0.002987658 -0.001724017 0.006404623 11 6 0.002594357 0.000823455 0.003111475 12 1 -0.000653526 -0.000122399 0.000276734 13 1 0.000308187 -0.000673519 -0.000406748 14 1 0.000119317 0.001297496 0.003197537 15 1 0.000324623 -0.000658759 0.001587670 16 1 -0.002828753 -0.000317948 -0.003160429 ------------------------------------------------------------------- Cartesian Forces: Max 0.006404623 RMS 0.002567351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004965743 RMS 0.001560333 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= -1.25D-02 DEPred=-1.36D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 5.0454D-01 1.6138D+00 Trust test= 9.23D-01 RLast= 5.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01388 0.01572 0.01702 0.01847 0.01880 Eigenvalues --- 0.02030 0.02091 0.02127 0.02185 0.02354 Eigenvalues --- 0.02357 0.02373 0.03356 0.15970 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16076 0.21987 0.22353 0.24373 0.24852 Eigenvalues --- 0.25279 0.34328 0.34749 0.34797 0.34916 Eigenvalues --- 0.35108 0.35430 0.35444 0.35508 0.35754 Eigenvalues --- 0.35934 0.37709 0.38503 0.48858 0.49415 Eigenvalues --- 0.51262 0.52956 RFO step: Lambda=-3.30609671D-03 EMin= 1.38757060D-02 Quartic linear search produced a step of 0.24452. Iteration 1 RMS(Cart)= 0.05817515 RMS(Int)= 0.00414926 Iteration 2 RMS(Cart)= 0.00458151 RMS(Int)= 0.00112042 Iteration 3 RMS(Cart)= 0.00002666 RMS(Int)= 0.00112016 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00112016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55148 -0.00255 -0.00301 -0.00396 -0.00711 2.54437 R2 2.75105 0.00018 0.00520 -0.00309 0.00183 2.75288 R3 2.05879 -0.00025 -0.00034 -0.00064 -0.00098 2.05781 R4 2.77667 0.00307 0.00545 0.00656 0.01214 2.78881 R5 2.05860 0.00007 0.00012 0.00018 0.00030 2.05889 R6 2.80467 0.00147 0.01518 -0.00501 0.01045 2.81512 R7 2.54097 0.00004 -0.01585 0.01030 -0.00555 2.53542 R8 2.77319 0.00409 0.00627 0.00919 0.01558 2.78877 R9 2.54053 0.00219 -0.01674 0.01621 -0.00053 2.54000 R10 2.55286 -0.00306 -0.00276 -0.00527 -0.00817 2.54469 R11 2.05997 -0.00025 -0.00024 -0.00073 -0.00097 2.05900 R12 2.05606 0.00025 0.00025 0.00069 0.00094 2.05700 R13 2.03852 -0.00002 -0.00277 0.00176 -0.00101 2.03751 R14 2.04037 0.00048 -0.00110 0.00234 0.00124 2.04161 R15 2.03986 0.00050 -0.00235 0.00325 0.00089 2.04075 R16 2.03648 0.00060 -0.00328 0.00422 0.00094 2.03742 A1 2.11093 -0.00031 0.00070 -0.00362 -0.00309 2.10783 A2 2.11795 0.00101 -0.00030 0.00820 0.00798 2.12593 A3 2.05427 -0.00070 -0.00040 -0.00459 -0.00491 2.04936 A4 2.12484 0.00134 0.00102 0.00588 0.00710 2.13194 A5 2.11495 0.00001 -0.00058 0.00234 0.00160 2.11654 A6 2.04318 -0.00134 -0.00045 -0.00788 -0.00850 2.03468 A7 2.04664 -0.00082 -0.00148 -0.00125 -0.00305 2.04360 A8 2.08707 0.00161 -0.00390 0.01259 0.00732 2.09439 A9 2.14568 -0.00067 0.00620 -0.00536 -0.00053 2.14514 A10 2.05363 -0.00211 -0.00325 -0.00667 -0.01015 2.04348 A11 2.14015 0.00021 0.00861 -0.00312 0.00422 2.14437 A12 2.08641 0.00200 -0.00388 0.01402 0.00888 2.09529 A13 2.12464 0.00146 0.00074 0.00671 0.00767 2.13232 A14 2.04406 -0.00142 -0.00050 -0.00837 -0.00899 2.03506 A15 2.11438 -0.00004 -0.00025 0.00175 0.00138 2.11577 A16 2.10557 0.00044 0.00238 -0.00067 0.00152 2.10709 A17 2.05641 -0.00102 -0.00127 -0.00562 -0.00682 2.04958 A18 2.12118 0.00058 -0.00111 0.00627 0.00524 2.12642 A19 2.17408 -0.00145 0.00816 -0.01326 -0.01019 2.16389 A20 2.14214 0.00112 0.00538 0.00811 0.00840 2.15053 A21 1.96470 0.00049 0.00469 0.00446 0.00406 1.96876 A22 2.13387 0.00193 0.00214 0.01377 0.01474 2.14861 A23 2.16106 -0.00038 0.00132 -0.00300 -0.00285 2.15821 A24 1.98782 -0.00152 0.00090 -0.01120 -0.01147 1.97635 D1 -0.01288 0.00051 0.00246 0.02116 0.02360 0.01072 D2 -3.13115 0.00020 0.00292 0.00373 0.00662 -3.12453 D3 3.11932 0.00044 -0.00035 0.02089 0.02053 3.13984 D4 0.00105 0.00013 0.00011 0.00346 0.00354 0.00459 D5 0.00189 0.00000 -0.00051 0.00084 0.00031 0.00220 D6 3.13596 -0.00012 -0.00320 -0.00288 -0.00605 3.12991 D7 -3.13063 0.00006 0.00220 0.00103 0.00318 -3.12745 D8 0.00343 -0.00006 -0.00050 -0.00269 -0.00318 0.00026 D9 0.01066 -0.00053 -0.00058 -0.02519 -0.02573 -0.01507 D10 3.06151 0.00086 0.00813 0.04578 0.05393 3.11544 D11 3.12984 -0.00022 -0.00103 -0.00833 -0.00938 3.12046 D12 -0.10249 0.00118 0.00768 0.06264 0.07028 -0.03222 D13 0.00178 0.00006 -0.00310 0.00841 0.00535 0.00713 D14 3.05974 0.00155 0.01151 0.06794 0.07931 3.13905 D15 -3.04577 -0.00152 -0.01133 -0.06615 -0.07726 -3.12303 D16 0.01219 -0.00002 0.00328 -0.00662 -0.00330 0.00889 D17 2.98200 0.00349 0.06397 0.05374 0.11756 3.09957 D18 -0.08184 0.00069 -0.02616 0.06517 0.03887 -0.04297 D19 -0.25572 0.00497 0.07258 0.12922 0.20194 -0.05378 D20 2.96363 0.00217 -0.01755 0.14065 0.12324 3.08687 D21 -0.01247 0.00044 0.00515 0.01249 0.01747 0.00500 D22 -3.13897 0.00032 0.00578 0.00580 0.01141 -3.12756 D23 -3.07311 -0.00092 -0.01006 -0.04432 -0.05410 -3.12721 D24 0.08358 -0.00104 -0.00942 -0.05101 -0.06016 0.02342 D25 -2.93574 -0.00321 -0.01151 -0.14177 -0.15358 -3.08933 D26 0.23948 -0.00422 -0.05639 -0.12507 -0.18177 0.05771 D27 0.12070 -0.00188 0.00344 -0.08214 -0.07839 0.04232 D28 -2.98726 -0.00288 -0.04145 -0.06543 -0.10657 -3.09383 D29 0.01102 -0.00048 -0.00333 -0.01777 -0.02108 -0.01007 D30 -3.12277 -0.00034 -0.00053 -0.01386 -0.01439 -3.13715 D31 3.13691 -0.00037 -0.00400 -0.01089 -0.01484 3.12207 D32 0.00313 -0.00023 -0.00120 -0.00698 -0.00814 -0.00501 Item Value Threshold Converged? Maximum Force 0.004966 0.000450 NO RMS Force 0.001560 0.000300 NO Maximum Displacement 0.272616 0.001800 NO RMS Displacement 0.058064 0.001200 NO Predicted change in Energy=-2.451640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509340 -0.920780 -0.011224 2 6 0 -1.645674 -1.368729 0.555294 3 6 0 -2.686108 -0.451788 1.059895 4 6 0 -2.421237 1.008907 0.935727 5 6 0 -1.145902 1.409734 0.310666 6 6 0 -0.252700 0.507557 -0.138305 7 1 0 -4.599931 -0.336824 2.010584 8 1 0 0.255460 -1.602473 -0.380256 9 1 0 -1.838884 -2.434964 0.668731 10 6 0 -3.815666 -0.945322 1.589650 11 6 0 -3.289517 1.945768 1.354080 12 1 0 -0.954195 2.479717 0.236085 13 1 0 0.688241 0.809337 -0.594842 14 1 0 -3.122769 3.004750 1.223774 15 1 0 -4.034369 -2.002241 1.637578 16 1 0 -4.216672 1.719715 1.855786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346424 0.000000 3 C 2.470945 1.475773 0.000000 4 C 2.876762 2.529700 1.489700 0.000000 5 C 2.437236 2.833632 2.529593 1.475752 0.000000 6 C 1.456764 2.437603 2.877065 2.471326 1.346591 7 H 4.600179 3.451134 2.140033 2.777231 4.227351 8 H 1.088948 2.131713 3.471446 3.964319 3.393314 9 H 2.126683 1.089520 2.191754 3.502952 3.923026 10 C 3.673580 2.440908 1.341684 2.488184 3.782820 11 C 4.220253 3.784993 2.489763 1.344112 2.443590 12 H 3.438378 3.923083 3.503129 2.192030 1.089577 13 H 2.183601 3.393221 3.964193 3.471502 2.131784 14 H 4.874938 4.664332 3.487863 2.135066 2.699230 15 H 4.039052 2.697877 2.134345 3.487377 4.663208 16 H 4.919579 4.223719 2.773354 2.139005 3.451538 6 7 8 9 10 6 C 0.000000 7 H 4.922308 0.000000 8 H 2.183803 5.558129 0.000000 9 H 3.438854 3.718352 2.485899 0.000000 10 C 4.217987 1.078205 4.570169 2.640983 0.000000 11 C 3.676673 2.712639 5.307052 4.665282 2.948004 12 H 2.126424 4.936917 4.302025 5.012380 4.663802 13 H 1.088516 6.005555 2.459710 4.302147 5.304339 14 H 4.040857 3.737271 5.933957 5.616665 4.027039 15 H 4.873794 1.797945 4.757531 2.438456 1.080373 16 H 4.599870 2.097666 6.003065 4.931971 2.708147 11 12 13 14 15 11 C 0.000000 12 H 2.643624 0.000000 13 H 4.573000 2.485599 0.000000 14 H 1.079920 2.440063 4.759307 0.000000 15 H 4.027648 5.616014 5.932261 5.106095 0.000000 16 H 1.078158 3.720860 5.558106 1.802048 3.732801 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 1.848553 -0.727396 -0.003117 2 6 0 0.691890 -1.416464 0.010111 3 6 0 -0.622313 -0.745078 0.005884 4 6 0 -0.623054 0.744622 0.006154 5 6 0 0.690536 1.417155 0.001260 6 6 0 1.848178 0.729355 -0.008980 7 1 0 -2.740021 -1.052930 0.022671 8 1 0 2.815292 -1.228595 0.001709 9 1 0 0.682752 -2.505755 0.030473 10 6 0 -1.748237 -1.474552 -0.010851 11 6 0 -1.752405 1.473430 -0.000323 12 1 0 0.680919 2.506601 0.015166 13 1 0 2.814163 1.231094 -0.008442 14 1 0 -1.757913 2.552309 -0.047414 15 1 0 -1.753531 -2.553767 -0.060574 16 1 0 -2.740551 1.044612 0.045577 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2098488 2.3557879 1.3587501 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 186.6168334213 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_ring.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000001 -0.000022 -0.003464 Ang= 0.40 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) = 0.875141577062E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.000381491 -0.000829174 0.000181677 2 6 -0.001185425 0.001164751 0.000033228 3 6 0.003201612 0.001284852 -0.001211595 4 6 0.000967429 -0.000498700 -0.000229704 5 6 -0.001566070 -0.000590188 0.000317282 6 6 0.000325892 0.000619240 0.000405625 7 1 -0.000867089 0.000726509 -0.000621682 8 1 0.000080514 0.000183051 -0.000231594 9 1 -0.000675215 -0.000051656 0.000002105 10 6 -0.001136761 -0.001450300 0.000720387 11 6 0.001834771 -0.000737173 -0.000226019 12 1 -0.000717870 0.000274680 -0.000070006 13 1 0.000130245 -0.000167290 -0.000324346 14 1 0.000053981 -0.000035616 0.000951906 15 1 0.000384764 0.000108065 0.000946939 16 1 -0.001212268 -0.000001051 -0.000644204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201612 RMS 0.000871807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002002459 RMS 0.000624050 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= -2.59D-03 DEPred=-2.45D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 8.4853D-01 1.2630D+00 Trust test= 1.06D+00 RLast= 4.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01387 0.01529 0.01692 0.01787 0.01849 Eigenvalues --- 0.01986 0.02043 0.02095 0.02187 0.02356 Eigenvalues --- 0.02357 0.02383 0.03371 0.15845 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16015 Eigenvalues --- 0.16053 0.21988 0.22408 0.24430 0.24992 Eigenvalues --- 0.25268 0.34744 0.34788 0.34912 0.35093 Eigenvalues --- 0.35408 0.35432 0.35473 0.35700 0.35806 Eigenvalues --- 0.35973 0.37796 0.38540 0.48898 0.49657 Eigenvalues --- 0.51262 0.53092 RFO step: Lambda=-2.40836436D-04 EMin= 1.38742125D-02 Quartic linear search produced a step of 0.24256. Iteration 1 RMS(Cart)= 0.02142181 RMS(Int)= 0.00050830 Iteration 2 RMS(Cart)= 0.00053351 RMS(Int)= 0.00008723 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00008723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54437 0.00050 -0.00172 0.00225 0.00050 2.54487 R2 2.75288 0.00068 0.00044 0.00267 0.00305 2.75594 R3 2.05781 0.00002 -0.00024 0.00021 -0.00002 2.05779 R4 2.78881 -0.00163 0.00294 -0.00719 -0.00422 2.78459 R5 2.05889 0.00017 0.00007 0.00056 0.00064 2.05953 R6 2.81512 -0.00184 0.00253 -0.00682 -0.00423 2.81090 R7 2.53542 0.00200 -0.00135 0.00456 0.00322 2.53863 R8 2.78877 -0.00194 0.00378 -0.00874 -0.00494 2.78383 R9 2.54000 -0.00095 -0.00013 -0.00384 -0.00397 2.53603 R10 2.54469 0.00037 -0.00198 0.00212 0.00011 2.54480 R11 2.05900 0.00015 -0.00024 0.00068 0.00044 2.05945 R12 2.05700 0.00020 0.00023 0.00057 0.00080 2.05780 R13 2.03751 0.00080 -0.00025 0.00272 0.00248 2.03999 R14 2.04161 -0.00014 0.00030 -0.00081 -0.00051 2.04110 R15 2.04075 -0.00014 0.00022 -0.00086 -0.00065 2.04011 R16 2.03742 0.00074 0.00023 0.00214 0.00237 2.03980 A1 2.10783 -0.00052 -0.00075 -0.00116 -0.00195 2.10588 A2 2.12593 0.00052 0.00194 0.00153 0.00345 2.12938 A3 2.04936 0.00000 -0.00119 -0.00023 -0.00143 2.04792 A4 2.13194 -0.00005 0.00172 -0.00124 0.00054 2.13248 A5 2.11654 0.00063 0.00039 0.00438 0.00472 2.12126 A6 2.03468 -0.00058 -0.00206 -0.00313 -0.00524 2.02944 A7 2.04360 0.00042 -0.00074 0.00179 0.00097 2.04456 A8 2.09439 0.00034 0.00178 0.00063 0.00208 2.09647 A9 2.14514 -0.00076 -0.00013 -0.00254 -0.00300 2.14214 A10 2.04348 0.00062 -0.00246 0.00371 0.00121 2.04469 A11 2.14437 -0.00069 0.00102 -0.00282 -0.00207 2.14230 A12 2.09529 0.00007 0.00215 -0.00098 0.00090 2.09619 A13 2.13232 -0.00007 0.00186 -0.00166 0.00025 2.13257 A14 2.03506 -0.00064 -0.00218 -0.00344 -0.00567 2.02940 A15 2.11577 0.00071 0.00034 0.00516 0.00545 2.12122 A16 2.10709 -0.00040 0.00037 -0.00127 -0.00095 2.10614 A17 2.04958 -0.00004 -0.00165 -0.00007 -0.00174 2.04784 A18 2.12642 0.00044 0.00127 0.00154 0.00278 2.12921 A19 2.16389 -0.00045 -0.00247 -0.00135 -0.00401 2.15987 A20 2.15053 0.00033 0.00204 0.00113 0.00298 2.15351 A21 1.96876 0.00012 0.00098 0.00023 0.00103 1.96979 A22 2.14861 0.00037 0.00358 0.00035 0.00388 2.15249 A23 2.15821 0.00002 -0.00069 0.00070 -0.00004 2.15817 A24 1.97635 -0.00039 -0.00278 -0.00103 -0.00386 1.97249 D1 0.01072 -0.00006 0.00572 -0.00992 -0.00419 0.00653 D2 -3.12453 -0.00017 0.00161 -0.01269 -0.01111 -3.13563 D3 3.13984 0.00012 0.00498 0.00311 0.00811 -3.13523 D4 0.00459 0.00002 0.00086 0.00034 0.00120 0.00579 D5 0.00220 -0.00002 0.00007 -0.00074 -0.00067 0.00153 D6 3.12991 0.00022 -0.00147 0.01552 0.01404 -3.13924 D7 -3.12745 -0.00020 0.00077 -0.01323 -0.01245 -3.13989 D8 0.00026 0.00004 -0.00077 0.00302 0.00226 0.00251 D9 -0.01507 0.00006 -0.00624 0.01049 0.00425 -0.01082 D10 3.11544 0.00012 0.01308 -0.00093 0.01219 3.12762 D11 3.12046 0.00017 -0.00228 0.01316 0.01086 3.13131 D12 -0.03222 0.00023 0.01705 0.00174 0.01879 -0.01342 D13 0.00713 0.00000 0.00130 -0.00112 0.00018 0.00731 D14 3.13905 0.00005 0.01924 -0.01243 0.00673 -3.13740 D15 -3.12303 -0.00007 -0.01874 0.01064 -0.00801 -3.13105 D16 0.00889 -0.00002 -0.00080 -0.00066 -0.00146 0.00742 D17 3.09957 0.00079 0.02852 0.01799 0.04648 -3.13713 D18 -0.04297 0.00083 0.00943 0.03450 0.04390 0.00093 D19 -0.05378 0.00086 0.04898 0.00590 0.05491 0.00113 D20 3.08687 0.00090 0.02989 0.02241 0.05233 3.13920 D21 0.00500 -0.00007 0.00424 -0.00909 -0.00488 0.00012 D22 -3.12756 -0.00022 0.00277 -0.01648 -0.01370 -3.14126 D23 -3.12721 -0.00011 -0.01312 0.00189 -0.01123 -3.13844 D24 0.02342 -0.00026 -0.01459 -0.00550 -0.02006 0.00336 D25 -3.08933 -0.00076 -0.03725 -0.00960 -0.04690 -3.13623 D26 0.05771 -0.00099 -0.04409 -0.01695 -0.06110 -0.00339 D27 0.04232 -0.00071 -0.01901 -0.02120 -0.04017 0.00215 D28 -3.09383 -0.00094 -0.02585 -0.02856 -0.05436 3.13500 D29 -0.01007 0.00009 -0.00511 0.01040 0.00528 -0.00479 D30 -3.13715 -0.00015 -0.00349 -0.00657 -0.01008 3.13595 D31 3.12207 0.00023 -0.00360 0.01808 0.01451 3.13658 D32 -0.00501 -0.00001 -0.00197 0.00111 -0.00085 -0.00587 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.091959 0.001800 NO RMS Displacement 0.021409 0.001200 NO Predicted change in Energy=-2.249699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506044 -0.921719 -0.008830 2 6 0 -1.645887 -1.368099 0.552484 3 6 0 -2.684189 -0.451618 1.055788 4 6 0 -2.419349 1.006929 0.933123 5 6 0 -1.146230 1.409001 0.310511 6 6 0 -0.249243 0.508387 -0.134209 7 1 0 -4.612422 -0.325717 1.976418 8 1 0 0.256782 -1.601643 -0.385103 9 1 0 -1.850075 -2.433404 0.658406 10 6 0 -3.813076 -0.942239 1.593925 11 6 0 -3.284883 1.940146 1.358499 12 1 0 -0.966739 2.480771 0.228153 13 1 0 0.688642 0.809133 -0.598659 14 1 0 -3.104497 3.000850 1.269862 15 1 0 -4.017170 -1.998861 1.686240 16 1 0 -4.234884 1.710448 1.816615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346689 0.000000 3 C 2.469559 1.473541 0.000000 4 C 2.875360 2.526635 1.487463 0.000000 5 C 2.438047 2.832047 2.526393 1.473139 0.000000 6 C 1.458379 2.437901 2.875180 2.469230 1.346650 7 H 4.599867 3.451736 2.140443 2.770195 4.218884 8 H 1.088936 2.133954 3.471027 3.962833 3.393568 9 H 2.129981 1.089857 2.186580 3.497919 3.921799 10 C 3.675011 2.441857 1.343386 2.485637 3.779888 11 C 4.216848 3.778949 2.484553 1.342009 2.440130 12 H 3.441705 3.921763 3.497645 2.186153 1.089812 13 H 2.184267 3.393449 3.962660 3.470603 2.133819 14 H 4.875813 4.661533 3.484541 2.135074 2.699842 15 H 4.044936 2.703007 2.137351 3.486401 4.663524 16 H 4.915770 4.216442 2.767317 2.138145 3.449493 6 7 8 9 10 6 C 0.000000 7 H 4.918110 0.000000 8 H 2.184316 5.560029 0.000000 9 H 3.441662 3.716190 2.493909 0.000000 10 C 4.218017 1.079516 4.573304 2.636692 0.000000 11 C 3.673312 2.697835 5.303566 4.655829 2.939822 12 H 2.129883 4.921769 4.305716 5.011439 4.656604 13 H 1.088940 6.001682 2.458445 4.305734 5.304733 14 H 4.041814 3.720095 5.934648 5.610577 4.019335 15 H 4.878278 1.799428 4.766016 2.437533 1.080105 16 H 4.597390 2.077026 5.999381 4.919377 2.695229 11 12 13 14 15 11 C 0.000000 12 H 2.635100 0.000000 13 H 4.571494 2.493647 0.000000 14 H 1.079578 2.434265 4.762656 0.000000 15 H 4.019880 5.612330 5.937193 5.099358 0.000000 16 H 1.079413 3.714483 5.557609 1.800515 3.717979 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 1.848246 -0.730658 -0.000208 2 6 0 0.689343 -1.416561 0.006953 3 6 0 -0.621280 -0.743087 0.002135 4 6 0 -0.619943 0.744375 0.003200 5 6 0 0.691449 1.415476 -0.000600 6 6 0 1.849218 0.727712 -0.005012 7 1 0 -2.741389 -1.036954 -0.014518 8 1 0 2.815226 -1.231384 -0.002493 9 1 0 0.671868 -2.506239 0.016151 10 6 0 -1.751924 -1.468522 -0.006609 11 6 0 -1.748038 1.471279 0.003884 12 1 0 0.675761 2.505174 0.000558 13 1 0 2.816896 1.227038 -0.013025 14 1 0 -1.758077 2.550803 -0.000175 15 1 0 -1.765162 -2.548541 -0.009632 16 1 0 -2.737549 1.040013 0.000676 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2190920 2.3565756 1.3605790 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 186.6866560441 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_ring.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000003 0.000761 Ang= -0.09 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) = 0.873004906796E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 0.000074495 0.000066254 -0.000085139 2 6 -0.000120984 0.000033322 0.000121574 3 6 0.000236024 -0.000037282 -0.000036444 4 6 0.001096131 -0.001484475 -0.000547888 5 6 0.000246001 0.000032902 0.000025604 6 6 0.000086176 -0.000122293 -0.000237334 7 1 -0.000062166 0.000185438 0.000143233 8 1 -0.000035956 0.000114998 0.000140199 9 1 0.000017722 -0.000115100 -0.000129864 10 6 -0.000192905 -0.000562941 -0.000106140 11 6 -0.001248806 0.001408741 -0.000001984 12 1 0.000095624 0.000120668 -0.000139841 13 1 -0.000049215 -0.000074583 0.000166880 14 1 -0.000045054 0.000103362 0.000265209 15 1 0.000137375 0.000244027 0.000022447 16 1 -0.000234461 0.000086960 0.000399487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484475 RMS 0.000419535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002307726 RMS 0.000298404 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 2 3 4 DE= -2.14D-04 DEPred=-2.25D-04 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.4270D+00 4.5562D-01 Trust test= 9.50D-01 RLast= 1.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01384 0.01414 0.01694 0.01834 0.01856 Eigenvalues --- 0.01985 0.02045 0.02097 0.02189 0.02357 Eigenvalues --- 0.02381 0.02434 0.03425 0.15796 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16030 Eigenvalues --- 0.16117 0.21990 0.22417 0.24436 0.25000 Eigenvalues --- 0.25294 0.34736 0.34791 0.34912 0.35076 Eigenvalues --- 0.35269 0.35427 0.35435 0.35703 0.35776 Eigenvalues --- 0.36131 0.37784 0.38544 0.48648 0.51249 Eigenvalues --- 0.51613 0.53377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.01725615D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95871 0.04129 Iteration 1 RMS(Cart)= 0.00327039 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54487 0.00002 -0.00002 0.00010 0.00008 2.54495 R2 2.75594 -0.00016 -0.00013 -0.00011 -0.00024 2.75570 R3 2.05779 -0.00015 0.00000 -0.00040 -0.00040 2.05739 R4 2.78459 -0.00002 0.00017 -0.00049 -0.00031 2.78428 R5 2.05953 0.00010 -0.00003 0.00032 0.00029 2.05982 R6 2.81090 0.00022 0.00017 0.00035 0.00052 2.81142 R7 2.53863 0.00017 -0.00013 0.00043 0.00030 2.53893 R8 2.78383 0.00043 0.00020 0.00064 0.00084 2.78467 R9 2.53603 0.00231 0.00016 0.00398 0.00415 2.54018 R10 2.54480 0.00007 0.00000 0.00021 0.00021 2.54501 R11 2.05945 0.00014 -0.00002 0.00045 0.00043 2.05987 R12 2.05780 -0.00013 -0.00003 -0.00031 -0.00035 2.05745 R13 2.03999 0.00020 -0.00010 0.00072 0.00062 2.04061 R14 2.04110 -0.00026 0.00002 -0.00078 -0.00076 2.04034 R15 2.04011 0.00007 0.00003 0.00010 0.00012 2.04023 R16 2.03980 0.00036 -0.00010 0.00110 0.00100 2.04079 A1 2.10588 0.00011 0.00008 0.00023 0.00031 2.10619 A2 2.12938 -0.00002 -0.00014 0.00018 0.00004 2.12942 A3 2.04792 -0.00008 0.00006 -0.00042 -0.00035 2.04757 A4 2.13248 -0.00001 -0.00002 -0.00017 -0.00019 2.13229 A5 2.12126 -0.00009 -0.00019 -0.00018 -0.00038 2.12088 A6 2.02944 0.00010 0.00022 0.00035 0.00057 2.03001 A7 2.04456 0.00005 -0.00004 0.00033 0.00029 2.04485 A8 2.09647 -0.00010 -0.00009 -0.00037 -0.00046 2.09601 A9 2.14214 0.00005 0.00012 0.00005 0.00018 2.14232 A10 2.04469 -0.00013 -0.00005 -0.00021 -0.00026 2.04443 A11 2.14230 0.00005 0.00009 0.00006 0.00015 2.14245 A12 2.09619 0.00008 -0.00004 0.00016 0.00012 2.09631 A13 2.13257 -0.00005 -0.00001 -0.00022 -0.00023 2.13233 A14 2.02940 0.00015 0.00023 0.00050 0.00074 2.03013 A15 2.12122 -0.00010 -0.00023 -0.00028 -0.00050 2.12072 A16 2.10614 0.00004 0.00004 0.00007 0.00011 2.10625 A17 2.04784 -0.00006 0.00007 -0.00037 -0.00030 2.04754 A18 2.12921 0.00002 -0.00011 0.00031 0.00019 2.12940 A19 2.15987 -0.00007 0.00017 -0.00056 -0.00039 2.15948 A20 2.15351 -0.00003 -0.00012 -0.00002 -0.00014 2.15337 A21 1.96979 0.00010 -0.00004 0.00058 0.00054 1.97033 A22 2.15249 0.00012 -0.00016 0.00089 0.00070 2.15319 A23 2.15817 0.00011 0.00000 0.00073 0.00071 2.15888 A24 1.97249 -0.00023 0.00016 -0.00153 -0.00140 1.97110 D1 0.00653 -0.00005 0.00017 -0.00293 -0.00276 0.00377 D2 -3.13563 -0.00003 0.00046 -0.00241 -0.00195 -3.13758 D3 -3.13523 -0.00009 -0.00033 -0.00331 -0.00364 -3.13887 D4 0.00579 -0.00007 -0.00005 -0.00278 -0.00283 0.00296 D5 0.00153 0.00001 0.00003 0.00047 0.00050 0.00203 D6 -3.13924 -0.00005 -0.00058 -0.00095 -0.00153 -3.14077 D7 -3.13989 0.00005 0.00051 0.00083 0.00134 -3.13855 D8 0.00251 -0.00001 -0.00009 -0.00060 -0.00069 0.00183 D9 -0.01082 0.00005 -0.00018 0.00326 0.00308 -0.00774 D10 3.12762 0.00008 -0.00050 0.00509 0.00458 3.13221 D11 3.13131 0.00003 -0.00045 0.00276 0.00232 3.13363 D12 -0.01342 0.00006 -0.00078 0.00459 0.00382 -0.00961 D13 0.00731 -0.00002 -0.00001 -0.00124 -0.00125 0.00606 D14 -3.13740 0.00005 -0.00028 0.00325 0.00297 -3.13444 D15 -3.13105 -0.00004 0.00033 -0.00312 -0.00279 -3.13384 D16 0.00742 0.00002 0.00006 0.00137 0.00143 0.00885 D17 -3.13713 -0.00010 -0.00192 0.00170 -0.00022 -3.13736 D18 0.00093 0.00005 -0.00181 0.00252 0.00071 0.00164 D19 0.00113 -0.00007 -0.00227 0.00363 0.00136 0.00249 D20 3.13920 0.00008 -0.00216 0.00445 0.00229 3.14149 D21 0.00012 -0.00002 0.00020 -0.00106 -0.00086 -0.00074 D22 -3.14126 0.00000 0.00057 -0.00101 -0.00044 3.14148 D23 -3.13844 -0.00008 0.00046 -0.00542 -0.00496 3.13979 D24 0.00336 -0.00007 0.00083 -0.00537 -0.00454 -0.00118 D25 -3.13623 -0.00022 0.00194 -0.01186 -0.00992 3.13703 D26 -0.00339 0.00019 0.00252 0.00130 0.00382 0.00044 D27 0.00215 -0.00015 0.00166 -0.00724 -0.00558 -0.00343 D28 3.13500 0.00025 0.00224 0.00591 0.00816 -3.14003 D29 -0.00479 0.00002 -0.00022 0.00154 0.00133 -0.00346 D30 3.13595 0.00009 0.00042 0.00304 0.00345 3.13940 D31 3.13658 0.00001 -0.00060 0.00148 0.00088 3.13747 D32 -0.00587 0.00007 0.00004 0.00298 0.00301 -0.00285 Item Value Threshold Converged? Maximum Force 0.002308 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.011625 0.001800 NO RMS Displacement 0.003269 0.001200 NO Predicted change in Energy=-1.066519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505522 -0.922025 -0.007957 2 6 0 -1.646655 -1.368490 0.550763 3 6 0 -2.685109 -0.451946 1.053151 4 6 0 -2.421119 1.006919 0.929084 5 6 0 -1.147110 1.408937 0.307203 6 6 0 -0.248880 0.507882 -0.134436 7 1 0 -4.612621 -0.326265 1.975784 8 1 0 0.258984 -1.601735 -0.380583 9 1 0 -1.850937 -2.434047 0.655542 10 6 0 -3.812948 -0.943033 1.593453 11 6 0 -3.286999 1.941661 1.357332 12 1 0 -0.967482 2.480766 0.222938 13 1 0 0.690747 0.807991 -0.595335 14 1 0 -3.103842 3.002542 1.276014 15 1 0 -4.015108 -1.999375 1.688468 16 1 0 -4.234662 1.712581 1.821801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346731 0.000000 3 C 2.469317 1.473375 0.000000 4 C 2.875480 2.526953 1.487740 0.000000 5 C 2.438103 2.832485 2.526810 1.473585 0.000000 6 C 1.458251 2.438042 2.875213 2.469562 1.346760 7 H 4.599829 3.451648 2.140642 2.770495 4.219580 8 H 1.088726 2.133839 3.470634 3.962734 3.393273 9 H 2.129926 1.090010 2.186930 3.498597 3.922403 10 C 3.674782 2.441524 1.343544 2.486139 3.780594 11 C 4.219162 3.781320 2.486795 1.344205 2.442476 12 H 3.441760 3.922438 3.498614 2.187219 1.090039 13 H 2.183810 3.393237 3.962493 3.470898 2.133876 14 H 4.878738 4.664259 3.486903 2.137518 2.703141 15 H 4.044223 2.702214 2.137069 3.486441 4.663679 16 H 4.918908 4.219754 2.770761 2.140991 3.452417 6 7 8 9 10 6 C 0.000000 7 H 4.918442 0.000000 8 H 2.183804 5.559841 0.000000 9 H 3.441744 3.716542 2.493605 0.000000 10 C 4.218214 1.079842 4.572891 2.636718 0.000000 11 C 3.675767 2.698748 5.305658 4.658498 2.941740 12 H 2.129877 4.923305 4.305262 5.012288 4.658045 13 H 1.088756 6.001908 2.457503 4.305306 5.304728 14 H 4.045183 3.721162 5.937364 5.613489 4.021339 15 H 4.877889 1.799686 4.765182 2.437112 1.079701 16 H 4.600503 2.079292 6.002337 4.923092 2.698569 11 12 13 14 15 11 C 0.000000 12 H 2.637735 0.000000 13 H 4.573901 2.493485 0.000000 14 H 1.079643 2.438289 4.766225 0.000000 15 H 4.021388 5.613152 5.936508 5.100951 0.000000 16 H 1.079942 3.717652 5.560619 1.800177 3.720834 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 1.849290 -0.728404 0.001297 2 6 0 0.691298 -1.415950 0.005634 3 6 0 -0.619977 -0.744111 0.000503 4 6 0 -0.620832 0.743629 0.000445 5 6 0 0.690144 1.416523 -0.002426 6 6 0 1.848687 0.729837 -0.004066 7 1 0 -2.739877 -1.041054 -0.013569 8 1 0 2.816809 -1.227635 0.002596 9 1 0 0.675737 -2.505821 0.013393 10 6 0 -1.749567 -1.471502 -0.005782 11 6 0 -1.751733 1.470221 0.004106 12 1 0 0.673931 2.506441 -0.002543 13 1 0 2.815831 1.229844 -0.008207 14 1 0 -1.763949 2.549787 0.008213 15 1 0 -1.760877 -2.551144 -0.005899 16 1 0 -2.741459 1.038128 0.007747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170557 2.3553958 1.3598174 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 186.6547520644 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_ring.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 -0.000668 Ang= 0.08 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) = 0.872931067900E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 0.000016621 0.000032140 -0.000021462 2 6 0.000026351 0.000012229 0.000094980 3 6 -0.000055334 0.000304390 -0.000073999 4 6 -0.000381144 0.000329269 0.000258934 5 6 -0.000174999 -0.000001043 0.000070179 6 6 -0.000011526 -0.000014529 0.000016017 7 1 0.000047180 0.000077300 0.000079025 8 1 -0.000003827 0.000017987 0.000026686 9 1 0.000004582 -0.000027145 -0.000096641 10 6 -0.000114738 -0.000143480 -0.000104167 11 6 0.000691484 -0.000500752 0.000031534 12 1 -0.000013418 -0.000012191 -0.000079258 13 1 -0.000020641 -0.000012207 0.000042061 14 1 -0.000072048 -0.000102917 -0.000152463 15 1 0.000052896 0.000071722 0.000012806 16 1 0.000008561 -0.000030775 -0.000104231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691484 RMS 0.000166944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000917445 RMS 0.000124911 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 2 3 4 5 DE= -7.38D-06 DEPred=-1.07D-05 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.4270D+00 6.1697D-02 Trust test= 6.92D-01 RLast= 2.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01296 0.01389 0.01704 0.01854 0.01895 Eigenvalues --- 0.01988 0.02051 0.02096 0.02188 0.02296 Eigenvalues --- 0.02357 0.02876 0.03354 0.15689 0.15915 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16020 Eigenvalues --- 0.16109 0.21987 0.22360 0.24467 0.25011 Eigenvalues --- 0.25298 0.34340 0.34764 0.34858 0.34943 Eigenvalues --- 0.35181 0.35419 0.35444 0.35660 0.35742 Eigenvalues --- 0.36308 0.37786 0.38530 0.48788 0.51251 Eigenvalues --- 0.52797 0.65918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.70421403D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76078 0.23152 0.00770 Iteration 1 RMS(Cart)= 0.00128236 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 -0.00001 -0.00002 0.00001 -0.00001 2.54495 R2 2.75570 -0.00006 0.00003 -0.00021 -0.00018 2.75552 R3 2.05739 -0.00002 0.00009 -0.00019 -0.00009 2.05730 R4 2.78428 0.00003 0.00011 -0.00001 0.00010 2.78437 R5 2.05982 0.00002 -0.00007 0.00013 0.00006 2.05988 R6 2.81142 -0.00028 -0.00009 -0.00037 -0.00047 2.81095 R7 2.53893 0.00001 -0.00010 0.00012 0.00003 2.53896 R8 2.78467 -0.00019 -0.00016 -0.00007 -0.00023 2.78444 R9 2.54018 -0.00092 -0.00096 0.00008 -0.00088 2.53930 R10 2.54501 -0.00005 -0.00005 -0.00001 -0.00006 2.54494 R11 2.05987 -0.00001 -0.00011 0.00013 0.00002 2.05990 R12 2.05745 -0.00004 0.00008 -0.00021 -0.00013 2.05732 R13 2.04061 0.00004 -0.00017 0.00029 0.00012 2.04073 R14 2.04034 -0.00008 0.00019 -0.00043 -0.00024 2.04010 R15 2.04023 -0.00010 -0.00002 -0.00017 -0.00019 2.04004 R16 2.04079 -0.00005 -0.00026 0.00025 -0.00001 2.04079 A1 2.10619 -0.00001 -0.00006 0.00011 0.00005 2.10624 A2 2.12942 0.00001 -0.00004 0.00004 0.00001 2.12943 A3 2.04757 0.00000 0.00010 -0.00015 -0.00005 2.04752 A4 2.13229 -0.00004 0.00004 -0.00015 -0.00011 2.13218 A5 2.12088 -0.00003 0.00005 -0.00034 -0.00029 2.12059 A6 2.03001 0.00007 -0.00010 0.00049 0.00040 2.03041 A7 2.04485 -0.00003 -0.00008 0.00001 -0.00007 2.04479 A8 2.09601 0.00007 0.00009 0.00005 0.00015 2.09616 A9 2.14232 -0.00004 -0.00002 -0.00006 -0.00008 2.14224 A10 2.04443 0.00011 0.00005 0.00019 0.00024 2.04467 A11 2.14245 -0.00007 -0.00002 -0.00014 -0.00016 2.14229 A12 2.09631 -0.00004 -0.00003 -0.00004 -0.00008 2.09623 A13 2.13233 -0.00002 0.00005 -0.00018 -0.00012 2.13221 A14 2.03013 0.00004 -0.00013 0.00043 0.00030 2.03043 A15 2.12072 -0.00001 0.00008 -0.00025 -0.00018 2.12054 A16 2.10625 -0.00001 -0.00002 0.00003 0.00001 2.10626 A17 2.04754 0.00000 0.00009 -0.00011 -0.00003 2.04751 A18 2.12940 0.00000 -0.00007 0.00008 0.00002 2.12941 A19 2.15948 -0.00007 0.00013 -0.00050 -0.00038 2.15910 A20 2.15337 0.00001 0.00001 0.00001 0.00002 2.15339 A21 1.97033 0.00006 -0.00014 0.00050 0.00036 1.97070 A22 2.15319 0.00000 -0.00020 0.00026 0.00006 2.15326 A23 2.15888 -0.00004 -0.00017 0.00004 -0.00012 2.15876 A24 1.97110 0.00004 0.00036 -0.00030 0.00007 1.97117 D1 0.00377 -0.00002 0.00069 -0.00185 -0.00116 0.00261 D2 -3.13758 -0.00005 0.00055 -0.00243 -0.00188 -3.13946 D3 -3.13887 -0.00001 0.00081 -0.00151 -0.00070 -3.13958 D4 0.00296 -0.00004 0.00067 -0.00209 -0.00142 0.00153 D5 0.00203 0.00000 -0.00011 0.00028 0.00016 0.00220 D6 -3.14077 0.00001 0.00026 0.00011 0.00037 -3.14041 D7 -3.13855 -0.00001 -0.00023 -0.00005 -0.00027 -3.13882 D8 0.00183 0.00000 0.00015 -0.00022 -0.00007 0.00175 D9 -0.00774 0.00001 -0.00077 0.00124 0.00047 -0.00727 D10 3.13221 0.00002 -0.00119 0.00269 0.00150 3.13370 D11 3.13363 0.00003 -0.00064 0.00179 0.00116 3.13479 D12 -0.00961 0.00004 -0.00106 0.00324 0.00218 -0.00743 D13 0.00606 0.00003 0.00030 0.00081 0.00111 0.00717 D14 -3.13444 -0.00002 -0.00076 0.00069 -0.00007 -3.13450 D15 -3.13384 0.00002 0.00073 -0.00067 0.00005 -3.13378 D16 0.00885 -0.00003 -0.00033 -0.00080 -0.00113 0.00773 D17 -3.13736 -0.00008 -0.00030 -0.00297 -0.00328 -3.14063 D18 0.00164 0.00002 -0.00051 0.00086 0.00036 0.00199 D19 0.00249 -0.00007 -0.00075 -0.00144 -0.00219 0.00030 D20 3.14149 0.00004 -0.00095 0.00239 0.00144 -3.14025 D21 -0.00074 -0.00005 0.00024 -0.00237 -0.00213 -0.00287 D22 3.14148 -0.00006 0.00021 -0.00230 -0.00209 3.13940 D23 3.13979 -0.00001 0.00127 -0.00226 -0.00098 3.13880 D24 -0.00118 -0.00001 0.00124 -0.00218 -0.00094 -0.00211 D25 3.13703 0.00017 0.00273 0.00176 0.00449 3.14153 D26 0.00044 -0.00005 -0.00044 -0.00037 -0.00082 -0.00038 D27 -0.00343 0.00012 0.00165 0.00163 0.00328 -0.00016 D28 -3.14003 -0.00010 -0.00153 -0.00050 -0.00203 3.14113 D29 -0.00346 0.00004 -0.00036 0.00188 0.00153 -0.00194 D30 3.13940 0.00003 -0.00075 0.00207 0.00132 3.14072 D31 3.13747 0.00004 -0.00032 0.00180 0.00148 3.13895 D32 -0.00285 0.00003 -0.00071 0.00198 0.00127 -0.00158 Item Value Threshold Converged? Maximum Force 0.000917 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.005311 0.001800 NO RMS Displacement 0.001283 0.001200 NO Predicted change in Energy=-1.971351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505409 -0.921873 -0.007566 2 6 0 -1.647077 -1.368454 0.549958 3 6 0 -2.685410 -0.451855 1.052649 4 6 0 -2.420816 1.006740 0.929662 5 6 0 -1.147262 1.408953 0.307265 6 6 0 -0.248684 0.507955 -0.133680 7 1 0 -4.611201 -0.325449 1.978434 8 1 0 0.259299 -1.601467 -0.379842 9 1 0 -1.851894 -2.434137 0.652732 10 6 0 -3.813166 -0.942738 1.593344 11 6 0 -3.286320 1.941077 1.358087 12 1 0 -0.967987 2.480769 0.221930 13 1 0 0.691196 0.808065 -0.593899 14 1 0 -3.104702 3.001906 1.274009 15 1 0 -4.015302 -1.998915 1.688807 16 1 0 -4.234528 1.711786 1.821333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346727 0.000000 3 C 2.469287 1.473427 0.000000 4 C 2.875191 2.526735 1.487493 0.000000 5 C 2.438000 2.832439 2.526679 1.473463 0.000000 6 C 1.458157 2.437986 2.875108 2.469340 1.346726 7 H 4.599722 3.451730 2.140497 2.769917 4.218986 8 H 1.088676 2.133798 3.470584 3.962393 3.393104 9 H 2.129779 1.090042 2.187264 3.498570 3.922397 10 C 3.674861 2.441686 1.343559 2.485875 3.780410 11 C 4.218407 3.780633 2.486063 1.343738 2.441916 12 H 3.441601 3.922408 3.498560 2.187318 1.090051 13 H 2.183652 3.393106 3.962321 3.470638 2.133797 14 H 4.877991 4.663579 3.486155 2.137046 2.702530 15 H 4.044385 2.702397 2.136984 3.486064 4.663462 16 H 4.918064 4.218907 2.769835 2.140495 3.451858 6 7 8 9 10 6 C 0.000000 7 H 4.918043 0.000000 8 H 2.183645 5.559808 0.000000 9 H 3.441603 3.717234 2.493328 0.000000 10 C 4.218134 1.079908 4.573003 2.637349 0.000000 11 C 3.675111 2.697644 5.304850 4.658068 2.940970 12 H 2.129754 4.922721 4.304999 5.012303 4.657920 13 H 1.088688 6.001431 2.457275 4.305028 5.304585 14 H 4.044530 3.719818 5.936562 5.613027 4.020462 15 H 4.877834 1.799851 4.765448 2.437869 1.079574 16 H 4.599808 2.077713 6.001441 4.922524 2.697411 11 12 13 14 15 11 C 0.000000 12 H 2.637572 0.000000 13 H 4.573248 2.493272 0.000000 14 H 1.079543 2.438033 4.765591 0.000000 15 H 4.020488 5.612969 5.936414 5.099947 0.000000 16 H 1.079939 3.717487 5.559929 1.800133 3.719532 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 1.848962 -0.728900 0.001753 2 6 0 0.690794 -1.416149 0.004938 3 6 0 -0.620279 -0.743803 -0.000010 4 6 0 -0.620491 0.743690 0.000838 5 6 0 0.690503 1.416279 -0.002852 6 6 0 1.848802 0.729246 -0.003569 7 1 0 -2.740262 -1.039253 -0.010422 8 1 0 2.816311 -1.228349 0.003561 9 1 0 0.675266 -2.506064 0.010903 10 6 0 -1.750260 -1.470617 -0.005740 11 6 0 -1.750804 1.470334 0.004667 12 1 0 0.674821 2.506216 -0.004329 13 1 0 2.816052 1.228903 -0.007104 14 1 0 -1.762803 2.549810 0.005379 15 1 0 -1.762151 -2.550126 -0.005204 16 1 0 -2.740594 1.038387 0.007071 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179552 2.3556793 1.3600710 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 186.6652365658 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_ring.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000174 Ang= -0.02 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) = 0.872909461869E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-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 0.000009498 -0.000015280 -0.000012465 2 6 -0.000042424 -0.000007578 0.000008004 3 6 0.000021128 0.000062097 0.000022722 4 6 -0.000108828 0.000093637 0.000013266 5 6 -0.000053441 0.000034652 0.000060412 6 6 0.000031245 0.000008424 0.000013902 7 1 -0.000001861 0.000038286 -0.000021137 8 1 0.000013235 -0.000007252 0.000014368 9 1 -0.000008274 0.000003224 -0.000038481 10 6 0.000006594 -0.000088917 0.000098076 11 6 0.000140323 -0.000103251 -0.000091310 12 1 -0.000020593 -0.000010466 -0.000043318 13 1 0.000004606 0.000002692 0.000002804 14 1 -0.000006654 -0.000024704 0.000004130 15 1 -0.000004215 0.000021726 -0.000050338 16 1 0.000019661 -0.000007291 0.000019365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140323 RMS 0.000046565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214422 RMS 0.000031172 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 2 3 4 5 6 DE= -2.16D-06 DEPred=-1.97D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-03 DXNew= 1.4270D+00 2.8902D-02 Trust test= 1.10D+00 RLast= 9.63D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01082 0.01389 0.01684 0.01719 0.01873 Eigenvalues --- 0.01972 0.02038 0.02099 0.02190 0.02220 Eigenvalues --- 0.02357 0.03242 0.04005 0.15426 0.15863 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16035 Eigenvalues --- 0.16100 0.21987 0.22371 0.24426 0.25007 Eigenvalues --- 0.25402 0.34288 0.34759 0.34841 0.34933 Eigenvalues --- 0.35176 0.35423 0.35436 0.35633 0.35760 Eigenvalues --- 0.36279 0.37789 0.38917 0.48787 0.51256 Eigenvalues --- 0.52971 0.59971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.70081456D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10333 -0.10382 -0.00106 0.00155 Iteration 1 RMS(Cart)= 0.00102198 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 0.00002 0.00000 0.00006 0.00006 2.54501 R2 2.75552 0.00003 -0.00002 0.00003 0.00000 2.75552 R3 2.05730 0.00001 -0.00001 -0.00001 -0.00002 2.05728 R4 2.78437 0.00000 0.00002 -0.00003 -0.00001 2.78436 R5 2.05988 -0.00001 0.00001 0.00001 0.00001 2.05989 R6 2.81095 -0.00003 -0.00004 -0.00019 -0.00024 2.81072 R7 2.53896 0.00002 0.00000 0.00014 0.00013 2.53909 R8 2.78444 -0.00005 -0.00002 -0.00015 -0.00017 2.78428 R9 2.53930 -0.00021 -0.00009 -0.00032 -0.00041 2.53889 R10 2.54494 0.00002 -0.00001 0.00005 0.00005 2.54499 R11 2.05990 -0.00001 0.00000 -0.00001 -0.00001 2.05989 R12 2.05732 0.00000 -0.00001 -0.00003 -0.00004 2.05728 R13 2.04073 0.00002 0.00001 0.00012 0.00012 2.04085 R14 2.04010 -0.00002 -0.00002 -0.00015 -0.00017 2.03993 R15 2.04004 -0.00003 -0.00002 -0.00009 -0.00011 2.03993 R16 2.04079 -0.00001 0.00000 0.00005 0.00005 2.04083 A1 2.10624 -0.00001 0.00001 0.00000 0.00000 2.10624 A2 2.12943 0.00000 0.00000 0.00002 0.00001 2.12944 A3 2.04752 0.00001 0.00000 -0.00001 -0.00001 2.04750 A4 2.13218 0.00000 -0.00001 -0.00002 -0.00004 2.13214 A5 2.12059 -0.00001 -0.00004 -0.00011 -0.00015 2.12045 A6 2.03041 0.00001 0.00005 0.00014 0.00019 2.03060 A7 2.04479 0.00000 -0.00001 -0.00002 -0.00003 2.04476 A8 2.09616 0.00000 0.00001 0.00002 0.00003 2.09619 A9 2.14224 0.00001 0.00000 0.00000 0.00000 2.14224 A10 2.04467 0.00003 0.00002 0.00014 0.00016 2.04483 A11 2.14229 0.00000 -0.00001 -0.00005 -0.00007 2.14222 A12 2.09623 -0.00003 -0.00001 -0.00008 -0.00009 2.09614 A13 2.13221 -0.00001 -0.00001 -0.00005 -0.00007 2.13214 A14 2.03043 0.00001 0.00004 0.00010 0.00014 2.03057 A15 2.12054 0.00000 -0.00003 -0.00005 -0.00007 2.12047 A16 2.10626 -0.00001 0.00000 -0.00003 -0.00003 2.10623 A17 2.04751 0.00001 0.00000 0.00000 0.00000 2.04751 A18 2.12941 0.00000 0.00000 0.00003 0.00003 2.12944 A19 2.15910 -0.00004 -0.00003 -0.00039 -0.00043 2.15867 A20 2.15339 0.00001 0.00000 0.00006 0.00006 2.15345 A21 1.97070 0.00003 0.00004 0.00033 0.00037 1.97107 A22 2.15326 0.00001 0.00000 0.00015 0.00015 2.15340 A23 2.15876 -0.00001 -0.00001 -0.00009 -0.00010 2.15866 A24 1.97117 0.00000 0.00001 -0.00006 -0.00005 1.97112 D1 0.00261 -0.00002 -0.00011 -0.00149 -0.00160 0.00101 D2 -3.13946 -0.00002 -0.00018 -0.00148 -0.00166 -3.14112 D3 -3.13958 -0.00002 -0.00008 -0.00108 -0.00116 -3.14074 D4 0.00153 -0.00002 -0.00015 -0.00107 -0.00122 0.00031 D5 0.00220 0.00000 0.00002 -0.00023 -0.00021 0.00199 D6 -3.14041 0.00001 0.00002 0.00067 0.00069 -3.13972 D7 -3.13882 -0.00001 -0.00001 -0.00062 -0.00063 -3.13945 D8 0.00175 0.00001 -0.00001 0.00028 0.00027 0.00203 D9 -0.00727 0.00003 0.00004 0.00185 0.00189 -0.00538 D10 3.13370 0.00001 0.00013 0.00137 0.00150 3.13520 D11 3.13479 0.00003 0.00010 0.00184 0.00194 3.13673 D12 -0.00743 0.00001 0.00019 0.00136 0.00155 -0.00587 D13 0.00717 -0.00001 0.00012 -0.00058 -0.00047 0.00671 D14 -3.13450 -0.00001 -0.00002 -0.00007 -0.00009 -3.13459 D15 -3.13378 0.00001 0.00002 -0.00009 -0.00007 -3.13385 D16 0.00773 0.00001 -0.00011 0.00042 0.00031 0.00804 D17 -3.14063 0.00003 -0.00041 0.00051 0.00010 -3.14054 D18 0.00199 -0.00003 -0.00003 -0.00101 -0.00104 0.00095 D19 0.00030 0.00001 -0.00031 0.00000 -0.00031 -0.00001 D20 -3.14025 -0.00005 0.00007 -0.00152 -0.00145 3.14148 D21 -0.00287 -0.00001 -0.00021 -0.00105 -0.00126 -0.00413 D22 3.13940 -0.00002 -0.00019 -0.00146 -0.00166 3.13774 D23 3.13880 -0.00002 -0.00008 -0.00155 -0.00163 3.13717 D24 -0.00211 -0.00002 -0.00006 -0.00196 -0.00203 -0.00414 D25 3.14153 0.00000 0.00054 -0.00044 0.00010 -3.14156 D26 -0.00038 0.00002 0.00001 0.00095 0.00096 0.00058 D27 -0.00016 0.00000 0.00040 0.00009 0.00050 0.00034 D28 3.14113 0.00002 -0.00013 0.00148 0.00135 -3.14071 D29 -0.00194 0.00002 0.00015 0.00151 0.00166 -0.00028 D30 3.14072 0.00001 0.00015 0.00056 0.00071 3.14143 D31 3.13895 0.00003 0.00013 0.00194 0.00207 3.14102 D32 -0.00158 0.00001 0.00013 0.00100 0.00113 -0.00045 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004210 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-4.043851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505109 -0.921822 -0.006917 2 6 0 -1.647362 -1.368441 0.549454 3 6 0 -2.685402 -0.451824 1.052701 4 6 0 -2.420921 1.006636 0.929375 5 6 0 -1.147630 1.408982 0.306735 6 6 0 -0.248364 0.508012 -0.132935 7 1 0 -4.610719 -0.324926 1.979127 8 1 0 0.259877 -1.601384 -0.378655 9 1 0 -1.852732 -2.434172 0.650687 10 6 0 -3.813064 -0.942673 1.593798 11 6 0 -3.286121 1.940803 1.358104 12 1 0 -0.969153 2.480792 0.219702 13 1 0 0.691674 0.808132 -0.592776 14 1 0 -3.104822 3.001609 1.273798 15 1 0 -4.015738 -1.998735 1.688357 16 1 0 -4.233677 1.711377 1.822670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346759 0.000000 3 C 2.469284 1.473422 0.000000 4 C 2.875053 2.526603 1.487368 0.000000 5 C 2.438003 2.832442 2.526620 1.473375 0.000000 6 C 1.458158 2.438017 2.875096 2.469238 1.346751 7 H 4.599640 3.451720 2.140377 2.769522 4.218569 8 H 1.088668 2.133825 3.470582 3.962246 3.393102 9 H 2.129726 1.090049 2.187386 3.498523 3.922411 10 C 3.674954 2.441761 1.343630 2.485825 3.780391 11 C 4.218048 3.780283 2.485719 1.343521 2.441589 12 H 3.441581 3.922410 3.498519 2.187328 1.090048 13 H 2.183635 3.393118 3.962288 3.470532 2.133818 14 H 4.877709 4.663283 3.485828 2.136882 2.702272 15 H 4.044528 2.702512 2.137003 3.485935 4.663417 16 H 4.917656 4.218457 2.769376 2.140261 3.451549 6 7 8 9 10 6 C 0.000000 7 H 4.917798 0.000000 8 H 2.183630 5.559783 0.000000 9 H 3.441585 3.717548 2.493230 0.000000 10 C 4.218197 1.079974 4.573109 2.637599 0.000000 11 C 3.674787 2.696991 5.304482 4.657838 2.940690 12 H 2.129731 4.922259 4.304963 5.012318 4.657906 13 H 1.088667 6.001156 2.457247 4.304966 5.304629 14 H 4.044290 3.719013 5.936274 5.612817 4.020121 15 H 4.877908 1.800051 4.765638 2.438229 1.079483 16 H 4.599478 2.076817 6.001020 4.922197 2.696902 11 12 13 14 15 11 C 0.000000 12 H 2.637402 0.000000 13 H 4.572934 2.493243 0.000000 14 H 1.079485 2.437919 4.765377 0.000000 15 H 4.020120 5.612912 5.936479 5.099516 0.000000 16 H 1.079963 3.717340 5.559614 1.800076 3.718933 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 1.848798 -0.729212 0.002296 2 6 0 0.690478 -1.416272 0.004213 3 6 0 -0.620443 -0.743636 -0.000017 4 6 0 -0.620283 0.743732 0.000540 5 6 0 0.690693 1.416160 -0.003516 6 6 0 1.848908 0.728937 -0.002869 7 1 0 -2.740441 -1.038144 -0.009561 8 1 0 2.816054 -1.228820 0.004645 9 1 0 0.674914 -2.506201 0.008506 10 6 0 -1.750669 -1.470206 -0.005323 11 6 0 -1.750277 1.470466 0.004859 12 1 0 0.675259 2.506093 -0.006821 13 1 0 2.816233 1.228404 -0.006018 14 1 0 -1.762236 2.549885 0.005273 15 1 0 -1.762886 -2.549619 -0.005881 16 1 0 -2.740120 1.038592 0.008763 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182858 2.3558084 1.3601723 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 186.6693349055 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_ring.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000100 Ang= -0.01 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) = 0.872905405514E-01 A.U. after 10 cycles NFock= 9 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 -0.000009854 -0.000016377 0.000013791 2 6 0.000000859 -0.000007998 0.000000543 3 6 -0.000050062 -0.000082916 0.000001487 4 6 0.000038124 -0.000012326 -0.000020135 5 6 0.000028673 0.000012475 -0.000024787 6 6 -0.000000862 0.000014624 -0.000005550 7 1 0.000008450 -0.000002878 -0.000004660 8 1 0.000007111 -0.000010844 0.000000607 9 1 -0.000009267 0.000013025 -0.000004203 10 6 0.000039843 0.000008497 -0.000001898 11 6 -0.000047798 0.000073698 0.000058898 12 1 -0.000007183 -0.000007232 -0.000002197 13 1 0.000013551 0.000006737 0.000003176 14 1 -0.000006707 0.000013201 -0.000005306 15 1 0.000002014 -0.000006502 -0.000002482 16 1 -0.000006892 0.000004816 -0.000007286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082916 RMS 0.000024159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118085 RMS 0.000020112 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 2 3 4 5 6 7 DE= -4.06D-07 DEPred=-4.04D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.97D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00790 0.01389 0.01670 0.01719 0.01875 Eigenvalues --- 0.01980 0.02062 0.02104 0.02189 0.02222 Eigenvalues --- 0.02358 0.03284 0.04123 0.15464 0.15881 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16085 Eigenvalues --- 0.16183 0.21991 0.22462 0.24488 0.25011 Eigenvalues --- 0.25495 0.34748 0.34822 0.34927 0.34993 Eigenvalues --- 0.35161 0.35416 0.35434 0.35648 0.35746 Eigenvalues --- 0.36610 0.37790 0.39561 0.48989 0.51258 Eigenvalues --- 0.53001 0.69821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.42145685D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99234 0.10979 -0.05840 -0.04276 -0.00098 Iteration 1 RMS(Cart)= 0.00039259 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00000 0.00000 0.00000 0.00000 2.54501 R2 2.75552 0.00003 -0.00003 0.00009 0.00007 2.75559 R3 2.05728 0.00001 -0.00003 0.00005 0.00002 2.05731 R4 2.78436 -0.00001 -0.00001 -0.00003 -0.00003 2.78433 R5 2.05989 -0.00001 0.00002 -0.00004 -0.00002 2.05987 R6 2.81072 0.00008 -0.00003 0.00017 0.00015 2.81087 R7 2.53909 -0.00005 0.00002 -0.00008 -0.00006 2.53903 R8 2.78428 0.00004 0.00001 0.00005 0.00006 2.78434 R9 2.53889 0.00012 0.00009 0.00006 0.00015 2.53904 R10 2.54499 0.00001 0.00000 0.00002 0.00002 2.54501 R11 2.05989 -0.00001 0.00002 -0.00004 -0.00002 2.05987 R12 2.05728 0.00001 -0.00003 0.00005 0.00002 2.05731 R13 2.04085 -0.00001 0.00004 -0.00003 0.00001 2.04086 R14 2.03993 0.00001 -0.00006 0.00003 -0.00003 2.03990 R15 2.03993 0.00001 -0.00001 0.00002 0.00001 2.03994 R16 2.04083 0.00000 0.00005 -0.00002 0.00002 2.04086 A1 2.10624 0.00000 0.00002 -0.00002 0.00000 2.10624 A2 2.12944 -0.00001 0.00001 -0.00002 -0.00002 2.12942 A3 2.04750 0.00000 -0.00002 0.00004 0.00002 2.04752 A4 2.13214 0.00001 -0.00002 0.00005 0.00003 2.13217 A5 2.12045 0.00000 -0.00004 0.00005 0.00001 2.12046 A6 2.03060 -0.00001 0.00006 -0.00010 -0.00004 2.03056 A7 2.04476 0.00000 0.00001 0.00000 0.00001 2.04477 A8 2.09619 -0.00003 0.00000 -0.00009 -0.00009 2.09610 A9 2.14224 0.00002 0.00000 0.00009 0.00008 2.14232 A10 2.04483 -0.00002 0.00001 -0.00006 -0.00005 2.04479 A11 2.14222 0.00003 -0.00001 0.00010 0.00008 2.14230 A12 2.09614 0.00000 0.00000 -0.00004 -0.00004 2.09610 A13 2.13214 0.00001 -0.00002 0.00004 0.00002 2.13216 A14 2.03057 -0.00001 0.00006 -0.00008 -0.00002 2.03055 A15 2.12047 0.00000 -0.00003 0.00003 0.00000 2.12047 A16 2.10623 0.00000 0.00001 -0.00001 -0.00001 2.10623 A17 2.04751 0.00000 -0.00002 0.00003 0.00001 2.04752 A18 2.12944 0.00000 0.00001 -0.00002 -0.00001 2.12943 A19 2.15867 0.00000 -0.00006 -0.00005 -0.00011 2.15857 A20 2.15345 0.00000 0.00000 0.00000 0.00000 2.15344 A21 1.97107 0.00000 0.00006 0.00005 0.00011 1.97118 A22 2.15340 0.00000 0.00004 0.00003 0.00007 2.15348 A23 2.15866 0.00000 0.00002 -0.00002 0.00000 2.15866 A24 1.97112 -0.00001 -0.00006 -0.00001 -0.00007 1.97105 D1 0.00101 -0.00001 -0.00023 -0.00042 -0.00065 0.00037 D2 -3.14112 0.00000 -0.00028 -0.00029 -0.00056 3.14150 D3 -3.14074 -0.00001 -0.00021 -0.00022 -0.00043 -3.14117 D4 0.00031 0.00000 -0.00026 -0.00009 -0.00035 -0.00004 D5 0.00199 0.00000 0.00004 0.00002 0.00006 0.00205 D6 -3.13972 0.00000 -0.00002 0.00016 0.00014 -3.13958 D7 -3.13945 0.00000 0.00002 -0.00017 -0.00015 -3.13960 D8 0.00203 0.00000 -0.00004 -0.00003 -0.00007 0.00196 D9 -0.00538 0.00000 0.00017 0.00037 0.00054 -0.00484 D10 3.13520 0.00001 0.00035 0.00054 0.00090 3.13610 D11 3.13673 0.00000 0.00022 0.00025 0.00046 3.13719 D12 -0.00587 0.00001 0.00040 0.00042 0.00082 -0.00505 D13 0.00671 0.00000 0.00006 0.00005 0.00011 0.00681 D14 -3.13459 0.00000 0.00013 0.00012 0.00025 -3.13434 D15 -3.13385 0.00000 -0.00012 -0.00013 -0.00026 -3.13411 D16 0.00804 0.00000 -0.00006 -0.00006 -0.00012 0.00792 D17 -3.14054 0.00000 -0.00030 0.00007 -0.00023 -3.14077 D18 0.00095 0.00000 0.00012 -0.00035 -0.00024 0.00072 D19 -0.00001 0.00000 -0.00011 0.00025 0.00015 0.00014 D20 3.14148 0.00000 0.00031 -0.00017 0.00014 -3.14157 D21 -0.00413 -0.00001 -0.00025 -0.00043 -0.00068 -0.00482 D22 3.13774 0.00000 -0.00023 -0.00029 -0.00053 3.13721 D23 3.13717 -0.00001 -0.00032 -0.00050 -0.00082 3.13636 D24 -0.00414 0.00000 -0.00030 -0.00036 -0.00066 -0.00480 D25 -3.14156 0.00001 -0.00002 0.00025 0.00023 -3.14133 D26 0.00058 -0.00001 0.00002 -0.00035 -0.00033 0.00025 D27 0.00034 0.00001 0.00005 0.00032 0.00037 0.00071 D28 -3.14071 -0.00001 0.00009 -0.00028 -0.00019 -3.14090 D29 -0.00028 0.00001 0.00021 0.00041 0.00062 0.00034 D30 3.14143 0.00001 0.00027 0.00027 0.00054 -3.14121 D31 3.14102 0.00000 0.00019 0.00027 0.00046 3.14148 D32 -0.00045 0.00000 0.00025 0.00012 0.00037 -0.00008 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001482 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-5.863699D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0001 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.08 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6788 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.008 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3132 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1627 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4926 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1561 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1029 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7411 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1602 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7401 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0997 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1629 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3433 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4939 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6782 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3138 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.008 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.6829 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.3834 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9338 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.381 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.6821 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9369 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0581 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0271 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9511 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0178 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1139 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8927 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8773 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1161 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3084 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.634 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.7212 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.3364 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3842 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.5989 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.5565 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.4604 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -179.9396 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 0.0546 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -0.0006 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) -180.0063 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2368 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.7792 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.7468 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.2373 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -179.9979 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 0.0332 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) 0.0195 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) -179.9494 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.016 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -180.009 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9673 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505109 -0.921822 -0.006917 2 6 0 -1.647362 -1.368441 0.549454 3 6 0 -2.685402 -0.451824 1.052701 4 6 0 -2.420921 1.006636 0.929375 5 6 0 -1.147630 1.408982 0.306735 6 6 0 -0.248364 0.508012 -0.132935 7 1 0 -4.610719 -0.324926 1.979127 8 1 0 0.259877 -1.601384 -0.378655 9 1 0 -1.852732 -2.434172 0.650687 10 6 0 -3.813064 -0.942673 1.593798 11 6 0 -3.286121 1.940803 1.358104 12 1 0 -0.969153 2.480792 0.219702 13 1 0 0.691674 0.808132 -0.592776 14 1 0 -3.104822 3.001609 1.273798 15 1 0 -4.015738 -1.998735 1.688357 16 1 0 -4.233677 1.711377 1.822670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346759 0.000000 3 C 2.469284 1.473422 0.000000 4 C 2.875053 2.526603 1.487368 0.000000 5 C 2.438003 2.832442 2.526620 1.473375 0.000000 6 C 1.458158 2.438017 2.875096 2.469238 1.346751 7 H 4.599640 3.451720 2.140377 2.769522 4.218569 8 H 1.088668 2.133825 3.470582 3.962246 3.393102 9 H 2.129726 1.090049 2.187386 3.498523 3.922411 10 C 3.674954 2.441761 1.343630 2.485825 3.780391 11 C 4.218048 3.780283 2.485719 1.343521 2.441589 12 H 3.441581 3.922410 3.498519 2.187328 1.090048 13 H 2.183635 3.393118 3.962288 3.470532 2.133818 14 H 4.877709 4.663283 3.485828 2.136882 2.702272 15 H 4.044528 2.702512 2.137003 3.485935 4.663417 16 H 4.917656 4.218457 2.769376 2.140261 3.451549 6 7 8 9 10 6 C 0.000000 7 H 4.917798 0.000000 8 H 2.183630 5.559783 0.000000 9 H 3.441585 3.717548 2.493230 0.000000 10 C 4.218197 1.079974 4.573109 2.637599 0.000000 11 C 3.674787 2.696991 5.304482 4.657838 2.940690 12 H 2.129731 4.922259 4.304963 5.012318 4.657906 13 H 1.088667 6.001156 2.457247 4.304966 5.304629 14 H 4.044290 3.719013 5.936274 5.612817 4.020121 15 H 4.877908 1.800051 4.765638 2.438229 1.079483 16 H 4.599478 2.076817 6.001020 4.922197 2.696902 11 12 13 14 15 11 C 0.000000 12 H 2.637402 0.000000 13 H 4.572934 2.493243 0.000000 14 H 1.079485 2.437919 4.765377 0.000000 15 H 4.020120 5.612912 5.936479 5.099516 0.000000 16 H 1.079963 3.717340 5.559614 1.800076 3.718933 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 1.848798 -0.729212 0.002296 2 6 0 0.690478 -1.416272 0.004213 3 6 0 -0.620443 -0.743636 -0.000017 4 6 0 -0.620283 0.743732 0.000540 5 6 0 0.690693 1.416160 -0.003516 6 6 0 1.848908 0.728937 -0.002869 7 1 0 -2.740441 -1.038144 -0.009561 8 1 0 2.816054 -1.228820 0.004645 9 1 0 0.674914 -2.506201 0.008506 10 6 0 -1.750669 -1.470206 -0.005323 11 6 0 -1.750277 1.470466 0.004859 12 1 0 0.675259 2.506093 -0.006821 13 1 0 2.816233 1.228404 -0.006018 14 1 0 -1.762236 2.549885 0.005273 15 1 0 -1.762886 -2.549619 -0.005881 16 1 0 -2.740120 1.038592 0.008763 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182858 2.3558084 1.3601723 ********************************************************************** 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 -- -1.08635 -1.00944 -0.98690 -0.89955 -0.83295 Alpha occ. eigenvalues -- -0.76414 -0.71656 -0.62563 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48950 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39636 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09831 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08635 -1.00944 -0.98690 -0.89955 -0.83295 1 1 C 1S 0.33420 0.36975 -0.17327 -0.28921 0.28444 2 1PX -0.11558 -0.02846 0.08440 0.07219 0.19077 3 1PY 0.04675 0.06057 0.11964 0.18979 0.12392 4 1PZ -0.00019 -0.00019 -0.00029 -0.00069 -0.00043 5 2 C 1S 0.35004 0.13753 -0.37809 -0.28292 -0.21153 6 1PX -0.00345 0.17972 0.03923 -0.19298 0.15747 7 1PY 0.11791 0.05533 -0.00094 -0.01401 -0.01202 8 1PZ -0.00048 -0.00001 0.00028 -0.00028 0.00002 9 3 C 1S 0.39199 -0.30051 -0.30460 0.14484 -0.16614 10 1PX 0.05116 0.18270 -0.00264 -0.16521 -0.24532 11 1PY 0.04430 -0.01665 0.20402 -0.09604 -0.06972 12 1PZ 0.00000 0.00045 0.00018 -0.00094 -0.00079 13 4 C 1S 0.39213 -0.30098 0.30401 -0.14472 -0.16614 14 1PX 0.05113 0.18275 0.00291 0.16518 -0.24532 15 1PY -0.04421 0.01631 0.20410 -0.09609 0.06977 16 1PZ -0.00007 -0.00035 0.00011 -0.00086 0.00064 17 5 C 1S 0.35016 0.13707 0.37815 0.28293 -0.21152 18 1PX -0.00350 0.17982 -0.03899 0.19293 0.15748 19 1PY -0.11791 -0.05536 -0.00095 -0.01405 0.01200 20 1PZ 0.00038 -0.00008 0.00022 -0.00038 -0.00012 21 6 C 1S 0.33424 0.36958 0.17365 0.28914 0.28445 22 1PX -0.11561 -0.02837 -0.08438 -0.07218 0.19075 23 1PY -0.04671 -0.06069 0.11959 0.18982 -0.12394 24 1PZ 0.00030 0.00026 -0.00021 -0.00058 0.00026 25 7 H 1S 0.06830 -0.14957 -0.09093 0.13844 0.19991 26 8 H 1S 0.09869 0.14319 -0.06976 -0.14224 0.19345 27 9 H 1S 0.10968 0.03201 -0.17482 -0.11644 -0.08728 28 10 C 1S 0.18950 -0.33428 -0.30721 0.34890 0.29555 29 1PX 0.08807 -0.06587 -0.11080 0.03696 -0.10975 30 1PY 0.06204 -0.08582 -0.00858 0.00931 -0.00961 31 1PZ 0.00038 -0.00044 -0.00046 0.00009 -0.00034 32 11 C 1S 0.18965 -0.33479 0.30668 -0.34880 0.29554 33 1PX 0.08812 -0.06602 0.11069 -0.03694 -0.10977 34 1PY -0.06207 0.08587 -0.00844 0.00929 0.00962 35 1PZ -0.00032 0.00036 -0.00037 0.00003 0.00030 36 12 H 1S 0.10973 0.03179 0.17483 0.11643 -0.08727 37 13 H 1S 0.09870 0.14313 0.06992 0.14221 0.19346 38 14 H 1S 0.06314 -0.11408 0.13951 -0.15521 0.14322 39 15 H 1S 0.06308 -0.11386 -0.13969 0.15525 0.14323 40 16 H 1S 0.06835 -0.14972 0.09068 -0.13839 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76414 -0.71656 -0.62563 -0.60221 -0.58933 1 1 C 1S -0.09112 -0.23902 0.02954 -0.02954 0.18601 2 1PX -0.10726 -0.08587 0.35385 -0.11231 0.14404 3 1PY -0.20440 0.14433 -0.13959 -0.30647 -0.08107 4 1PZ 0.00066 -0.00062 0.00051 0.00130 0.00005 5 2 C 1S 0.27470 0.14279 0.00851 0.07180 -0.17402 6 1PX 0.03763 -0.28507 -0.06670 0.28397 0.02429 7 1PY -0.20848 -0.01813 -0.28319 -0.09950 0.21995 8 1PZ 0.00058 -0.00009 0.00088 0.00109 -0.00148 9 3 C 1S -0.22569 0.19668 0.09984 -0.02541 0.21254 10 1PX 0.03477 0.16369 -0.13659 -0.17003 -0.14841 11 1PY -0.30888 -0.11174 -0.08513 0.25910 -0.08046 12 1PZ 0.00004 0.00118 0.00002 -0.00007 -0.00169 13 4 C 1S -0.22567 -0.19671 0.09982 -0.02531 -0.21252 14 1PX 0.03486 -0.16373 -0.13656 -0.17011 0.14835 15 1PY 0.30889 -0.11168 0.08515 -0.25903 -0.08057 16 1PZ -0.00004 0.00108 0.00002 0.00006 -0.00152 17 5 C 1S 0.27470 -0.14272 0.00851 0.07180 0.17404 18 1PX 0.03760 0.28509 -0.06666 0.28397 -0.02419 19 1PY 0.20848 -0.01810 0.28321 0.09940 0.21998 20 1PZ -0.00049 -0.00028 -0.00071 -0.00108 -0.00112 21 6 C 1S -0.09118 0.23901 0.02954 -0.02952 -0.18601 22 1PX -0.10724 0.08586 0.35387 -0.11227 -0.14408 23 1PY 0.20438 0.14439 0.13954 0.30649 -0.08098 24 1PZ -0.00050 -0.00066 -0.00079 -0.00101 0.00027 25 7 H 1S 0.07732 -0.21243 -0.18369 0.17963 -0.11027 26 8 H 1S -0.04313 -0.19637 0.26434 0.01024 0.20806 27 9 H 1S 0.25023 0.07869 0.18663 0.09026 -0.24462 28 10 C 1S 0.17161 -0.25638 -0.08903 -0.03321 -0.03289 29 1PX -0.05839 0.21605 0.26025 -0.18566 0.26361 30 1PY -0.17948 0.06770 0.09434 0.29038 0.24921 31 1PZ -0.00031 0.00123 0.00142 -0.00037 0.00084 32 11 C 1S 0.17154 0.25640 -0.08906 -0.03323 0.03288 33 1PX -0.05831 -0.21608 0.26025 -0.18564 -0.26361 34 1PY 0.17952 0.06774 -0.09439 -0.29047 0.24918 35 1PZ 0.00026 0.00110 -0.00119 0.00033 0.00064 36 12 H 1S 0.25025 -0.07861 0.18663 0.09022 0.24465 37 13 H 1S -0.04316 0.19637 0.26434 0.01026 -0.20806 38 14 H 1S 0.18708 0.16680 -0.10404 -0.19953 0.19278 39 15 H 1S 0.18710 -0.16680 -0.10403 -0.19943 -0.19284 40 16 H 1S 0.07726 0.21246 -0.18372 0.17961 0.11033 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48950 -0.48381 1 1 C 1S 0.02981 0.05118 -0.06317 0.00007 -0.01586 2 1PX -0.30932 -0.28030 -0.13719 -0.00082 -0.01298 3 1PY 0.02598 0.07379 0.01609 0.00293 -0.39484 4 1PZ -0.00119 -0.00068 -0.00317 0.35641 0.00267 5 2 C 1S 0.06598 -0.02591 0.07047 0.00073 -0.07025 6 1PX 0.03298 0.20805 0.10474 -0.00106 0.19904 7 1PY 0.45479 0.05473 -0.10553 0.00124 0.16503 8 1PZ -0.00250 -0.00080 -0.00269 0.36460 0.00067 9 3 C 1S 0.04422 -0.05556 0.00972 0.00075 0.06538 10 1PX 0.17417 -0.31509 -0.15116 -0.00181 -0.01678 11 1PY 0.01938 -0.23679 0.04275 -0.00039 0.17653 12 1PZ -0.00038 -0.00153 -0.00524 0.41184 0.00097 13 4 C 1S -0.04422 -0.05557 -0.00973 -0.00116 0.06537 14 1PX -0.17415 -0.31506 0.15113 0.00123 -0.01675 15 1PY 0.01936 0.23684 0.04274 0.00082 -0.17652 16 1PZ -0.00030 0.00074 -0.00524 0.41192 0.00185 17 5 C 1S -0.06598 -0.02591 -0.07048 -0.00033 -0.07026 18 1PX -0.03290 0.20804 -0.10474 0.00023 0.19899 19 1PY 0.45479 -0.05473 -0.10552 0.00230 -0.16511 20 1PZ -0.00204 0.00017 -0.00288 0.36466 0.00154 21 6 C 1S -0.02981 0.05118 0.06318 0.00014 -0.01584 22 1PX 0.30932 -0.28030 0.13716 0.00079 -0.01291 23 1PY 0.02597 -0.07374 0.01604 -0.00031 0.39485 24 1PZ -0.00137 0.00058 -0.00340 0.35645 -0.00010 25 7 H 1S 0.09664 -0.18694 0.24682 0.00412 -0.18447 26 8 H 1S -0.19267 -0.18436 -0.13440 -0.00096 0.12223 27 9 H 1S -0.29606 -0.06037 0.10461 0.00041 -0.16434 28 10 C 1S 0.02312 0.02343 0.03968 0.00065 0.02882 29 1PX -0.14704 0.33694 -0.17535 -0.00451 0.13732 30 1PY -0.02958 0.12019 0.45645 0.00608 -0.29346 31 1PZ -0.00136 0.00147 -0.00356 0.26503 0.00099 32 11 C 1S -0.02313 0.02342 -0.03968 -0.00081 0.02882 33 1PX 0.14702 0.33689 0.17543 0.00388 0.13741 34 1PY -0.02959 -0.12031 0.45629 0.00426 0.29354 35 1PZ -0.00116 -0.00155 -0.00363 0.26513 0.00085 36 12 H 1S 0.29605 -0.06035 -0.10461 0.00086 -0.16439 37 13 H 1S 0.19268 -0.18436 0.13437 -0.00029 0.12225 38 14 H 1S -0.02602 -0.08295 0.30739 0.00280 0.23312 39 15 H 1S 0.02604 -0.08292 -0.30748 -0.00425 0.23303 40 16 H 1S -0.09664 -0.18692 -0.24676 -0.00322 -0.18452 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42335 -0.39636 -0.39491 -0.31570 1 1 C 1S 0.02577 0.01979 -0.00019 -0.00010 0.00003 2 1PX 0.29236 -0.06092 0.00024 0.00005 -0.00002 3 1PY 0.00805 0.28098 0.00164 0.00062 -0.00134 4 1PZ -0.00197 0.00027 0.44586 -0.25953 -0.32265 5 2 C 1S 0.02342 -0.02986 0.00032 -0.00021 0.00009 6 1PX -0.34205 0.11531 -0.00089 0.00114 0.00023 7 1PY 0.04998 -0.29129 0.00113 -0.00373 -0.00115 8 1PZ -0.00229 0.00367 0.22737 -0.42926 -0.36637 9 3 C 1S 0.06392 0.02315 -0.00001 0.00013 0.00014 10 1PX 0.29202 -0.12191 0.00198 0.00061 -0.00067 11 1PY -0.01292 0.37176 0.00000 0.00252 0.00019 12 1PZ -0.00013 0.00157 -0.35870 -0.35125 0.23242 13 4 C 1S -0.06392 0.02315 -0.00003 0.00027 0.00018 14 1PX -0.29203 -0.12196 -0.00165 0.00041 -0.00051 15 1PY -0.01288 -0.37173 0.00026 -0.00246 -0.00025 16 1PZ -0.00040 -0.00228 -0.36170 0.34810 -0.23235 17 5 C 1S -0.02343 -0.02985 -0.00030 -0.00024 0.00010 18 1PX 0.34208 0.11532 0.00084 0.00145 0.00038 19 1PY 0.04994 0.29125 0.00074 0.00318 0.00081 20 1PZ -0.00250 -0.00365 0.22376 0.43111 0.36637 21 6 C 1S -0.02576 0.01980 0.00009 0.00001 0.00004 22 1PX -0.29238 -0.06096 0.00034 0.00020 0.00037 23 1PY 0.00810 -0.28097 0.00176 -0.00064 0.00124 24 1PZ -0.00167 -0.00037 0.44368 0.26324 0.32261 25 7 H 1S 0.21118 -0.11550 -0.00017 -0.00028 0.00005 26 8 H 1S 0.23252 -0.14932 0.00027 -0.00083 -0.00010 27 9 H 1S -0.02507 0.24153 0.00001 0.00174 -0.00022 28 10 C 1S -0.03690 -0.02482 -0.00025 -0.00017 -0.00033 29 1PX -0.30503 0.02251 0.00151 0.00133 -0.00236 30 1PY 0.06936 -0.20295 -0.00038 -0.00044 -0.00057 31 1PZ -0.00252 0.00156 -0.34709 -0.35410 0.45574 32 11 C 1S 0.03690 -0.02482 0.00032 -0.00017 -0.00023 33 1PX 0.30505 0.02254 -0.00129 0.00123 -0.00202 34 1PY 0.06932 0.20296 -0.00061 0.00060 0.00043 35 1PZ -0.00244 -0.00222 -0.35015 0.35107 -0.45568 36 12 H 1S 0.02506 0.24152 -0.00018 0.00157 -0.00024 37 13 H 1S -0.23253 -0.14931 -0.00009 -0.00082 -0.00001 38 14 H 1S 0.07537 0.16740 -0.00043 0.00064 0.00015 39 15 H 1S -0.07536 0.16739 0.00031 0.00055 0.00015 40 16 H 1S -0.21119 -0.11551 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-0.00068 -0.00067 17 5 C 1S -0.17196 0.11844 0.15495 0.27677 0.21103 18 1PX 0.39289 -0.16416 -0.36042 0.15741 0.21199 19 1PY 0.15115 -0.12345 -0.02847 -0.28532 -0.10589 20 1PZ -0.00039 0.00039 0.00078 0.00101 0.00010 21 6 C 1S 0.00983 0.18148 -0.15359 -0.17678 -0.34023 22 1PX 0.12788 -0.03531 -0.12020 0.35700 0.15574 23 1PY -0.01604 -0.36592 0.37415 -0.11154 -0.03230 24 1PZ -0.00063 0.00144 -0.00120 -0.00042 -0.00009 25 7 H 1S 0.13981 0.01120 0.10519 -0.11195 -0.05435 26 8 H 1S -0.16739 -0.07647 -0.07819 -0.12994 -0.15982 27 9 H 1S -0.00544 -0.03577 0.13245 0.06887 0.06542 28 10 C 1S 0.05397 -0.06419 -0.03834 0.12465 -0.16910 29 1PX 0.15195 -0.03532 0.01815 0.07736 -0.26261 30 1PY 0.01336 0.01914 -0.05305 0.17335 -0.14150 31 1PZ 0.00008 0.00009 0.00026 0.00015 -0.00126 32 11 C 1S 0.05396 0.06412 0.03826 0.12441 0.16798 33 1PX 0.15193 0.03523 -0.01827 0.07696 0.25990 34 1PY -0.01326 0.01920 -0.05297 -0.17319 -0.14018 35 1PZ 0.00004 -0.00002 0.00025 -0.00009 -0.00109 36 12 H 1S -0.00572 0.03575 -0.13246 0.06892 -0.06766 37 13 H 1S -0.16748 0.07646 0.07822 -0.13001 0.15627 38 14 H 1S -0.05638 -0.11034 0.04014 0.09038 0.00830 39 15 H 1S -0.05618 0.11032 -0.04015 0.09036 -0.00864 40 16 H 1S 0.13993 -0.01119 -0.10520 -0.11204 0.05343 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 1 1 C 1S -0.12665 -0.30618 -0.08746 -0.07222 -0.08830 2 1PX -0.24568 -0.04457 0.07054 0.02762 -0.25955 3 1PY 0.06860 0.11276 0.03325 0.06896 -0.10080 4 1PZ -0.00033 -0.00049 -0.00013 -0.00021 0.00031 5 2 C 1S -0.18162 0.12849 -0.09907 0.24153 -0.24897 6 1PX -0.04232 0.18385 0.09746 -0.03302 -0.07283 7 1PY 0.10534 0.07707 0.31519 -0.10403 0.15787 8 1PZ -0.00079 -0.00007 -0.00102 0.00034 -0.00070 9 3 C 1S -0.18985 0.19754 0.12491 -0.12196 -0.00954 10 1PX 0.19603 -0.23376 -0.15764 -0.05924 0.04704 11 1PY 0.12576 -0.12604 -0.10023 0.13758 0.04828 12 1PZ 0.00152 -0.00071 -0.00057 -0.00027 0.00015 13 4 C 1S -0.19218 -0.19734 0.12536 -0.12214 0.00958 14 1PX 0.19819 0.23354 -0.15802 -0.05913 -0.04699 15 1PY -0.12641 -0.12585 0.10047 -0.13763 0.04833 16 1PZ -0.00132 -0.00053 0.00049 0.00028 0.00010 17 5 C 1S -0.17934 -0.12876 -0.09895 0.24160 0.24888 18 1PX -0.04013 -0.18355 0.09770 -0.03307 0.07285 19 1PY -0.10648 0.07638 -0.31528 0.10412 0.15785 20 1PZ 0.00059 0.00005 0.00073 -0.00025 -0.00059 21 6 C 1S -0.13030 0.30587 -0.08785 -0.07210 0.08835 22 1PX -0.24413 0.04465 0.07044 0.02771 0.25952 23 1PY -0.06898 0.11261 -0.03342 -0.06897 -0.10080 24 1PZ 0.00061 -0.00044 0.00007 0.00017 0.00003 25 7 H 1S 0.08063 -0.11747 0.14982 0.34696 0.24083 26 8 H 1S 0.33493 0.30951 0.01535 0.05893 0.21646 27 9 H 1S 0.24103 -0.02272 0.35743 -0.26311 0.31086 28 10 C 1S 0.10758 -0.09456 -0.08035 -0.02414 0.01536 29 1PX 0.25876 -0.27741 -0.04045 0.30888 0.18271 30 1PY 0.14976 -0.15909 -0.31106 -0.23119 -0.19498 31 1PZ 0.00094 -0.00146 -0.00040 0.00127 0.00077 32 11 C 1S 0.10922 0.09427 -0.08048 -0.02406 -0.01530 33 1PX 0.26130 0.27731 -0.04099 0.30903 -0.18289 34 1PY 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38 14 H 1S 0.84360 39 15 H 1S 0.84360 40 16 H 1S 0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169414 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937902 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138152 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.841795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853875 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849262 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366007 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849260 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853875 0.000000 0.000000 0.000000 14 H 0.000000 0.843598 0.000000 0.000000 15 H 0.000000 0.000000 0.843604 0.000000 16 H 0.000000 0.000000 0.000000 0.841789 Mulliken charges: 1 1 C -0.138157 2 C -0.169414 3 C 0.062109 4 C 0.062098 5 C -0.169418 6 C -0.138152 7 H 0.158205 8 H 0.146125 9 H 0.150738 10 C -0.366000 11 C -0.366007 12 H 0.150740 13 H 0.146125 14 H 0.156402 15 H 0.156396 16 H 0.158211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007968 2 C -0.018675 3 C 0.062109 4 C 0.062098 5 C -0.018678 6 C 0.007972 10 C -0.051399 11 C -0.051395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2467 Y= 0.0000 Z= 0.0000 Tot= 0.2467 N-N= 1.866693349055D+02 E-N=-3.231353289262D+02 KE=-2.480838697358D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086353 -1.081353 2 O -1.009444 -1.000152 3 O -0.986897 -0.982687 4 O -0.899551 -0.888580 5 O -0.832951 -0.832225 6 O -0.764137 -0.752332 7 O -0.716564 -0.712471 8 O -0.625629 -0.604295 9 O -0.602210 -0.556597 10 O -0.589327 -0.589825 11 O -0.524620 -0.505928 12 O -0.520462 -0.476458 13 O -0.503329 -0.506231 14 O -0.489496 -0.472697 15 O -0.483811 -0.468015 16 O -0.445081 -0.422617 17 O -0.423349 -0.419225 18 O -0.396360 -0.399904 19 O -0.394912 -0.395009 20 O -0.315699 -0.337595 21 V -0.025024 -0.291017 22 V 0.041998 -0.252206 23 V 0.042294 -0.247877 24 V 0.098305 -0.215642 25 V 0.143754 -0.196661 26 V 0.146438 -0.192303 27 V 0.157621 -0.207686 28 V 0.171054 -0.177248 29 V 0.192486 -0.180383 30 V 0.200488 -0.188873 31 V 0.201360 -0.206636 32 V 0.214882 -0.188844 33 V 0.217905 -0.200721 34 V 0.220569 -0.217464 35 V 0.222266 -0.214203 36 V 0.225201 -0.215855 37 V 0.227155 -0.182115 38 V 0.230285 -0.198161 39 V 0.231219 -0.221319 40 V 0.242846 -0.220054 Total kinetic energy from orbitals=-2.480838697358D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8|MPG15|20-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||react_opt_ring||0,1|C,-0.5051094543,-0.9218222807,-0.0069171758| C,-1.6473622821,-1.3684413203,0.5494539323|C,-2.6854022418,-0.45182416 91,1.0527008246|C,-2.4209213818,1.0066357135,0.9293747966|C,-1.1476296 638,1.4089822578,0.3067350031|C,-0.2483636907,0.5080117125,-0.13293522 65|H,-4.6107193486,-0.3249263074,1.9791265776|H,0.2598772725,-1.601384 2002,-0.3786545791|H,-1.8527318604,-2.4341721982,0.6506867783|C,-3.813 0644375,-0.9426733522,1.5937975174|C,-3.2861212906,1.9408029599,1.3581 036553|H,-0.9691532439,2.4807920686,0.2197023237|H,0.6916736545,0.8081 320167,-0.5927759677|H,-3.1048218035,3.001609185,1.2737977847|H,-4.015 7378088,-1.9987345225,1.6883567296|H,-4.2336768991,1.7113765567,1.8226 700259||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=7.984e-00 9|RMSF=2.416e-005|Dipole=0.0855678,-0.0190207,-0.0417069|PG=C01 [X(C8H 8)]||@ NOT WHAT WE DID SHALL BE THE TEST WHEN ACT AND WILL ARE DONE, BUT WHAT OUR LORD INFERS WE WOULD- HAD WE DIVINER BEEN. EMILY DICKINSON POEMS NO. CLXXV 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 Tue Feb 20 14:09:46 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_ring.chk" -------------- react_opt_ring -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5051094543,-0.9218222807,-0.0069171758 C,0,-1.6473622821,-1.3684413203,0.5494539323 C,0,-2.6854022418,-0.4518241691,1.0527008246 C,0,-2.4209213818,1.0066357135,0.9293747966 C,0,-1.1476296638,1.4089822578,0.3067350031 C,0,-0.2483636907,0.5080117125,-0.1329352265 H,0,-4.6107193486,-0.3249263074,1.9791265776 H,0,0.2598772725,-1.6013842002,-0.3786545791 H,0,-1.8527318604,-2.4341721982,0.6506867783 C,0,-3.8130644375,-0.9426733522,1.5937975174 C,0,-3.2861212906,1.9408029599,1.3581036553 H,0,-0.9691532439,2.4807920686,0.2197023237 H,0,0.6916736545,0.8081320167,-0.5927759677 H,0,-3.1048218035,3.001609185,1.2737977847 H,0,-4.0157378088,-1.9987345225,1.6883567296 H,0,-4.2336768991,1.7113765567,1.8226700259 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6788 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.008 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3132 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1627 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4926 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1561 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1029 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7411 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1602 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7401 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0997 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1629 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3433 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4939 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6782 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3138 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.008 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.6829 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.3834 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9338 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.381 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.6821 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9369 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0581 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9729 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9511 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0178 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1139 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8927 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8773 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1161 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3084 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.634 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.7212 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.3364 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.3842 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.5989 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.5565 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.4604 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -179.9396 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 0.0546 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -0.0006 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 179.9937 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.2368 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.7792 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.7468 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.2373 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -179.9979 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 0.0332 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) 0.0195 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) -179.9494 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.016 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.991 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9673 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0258 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 -0.505109 -0.921822 -0.006917 2 6 0 -1.647362 -1.368441 0.549454 3 6 0 -2.685402 -0.451824 1.052701 4 6 0 -2.420921 1.006636 0.929375 5 6 0 -1.147630 1.408982 0.306735 6 6 0 -0.248364 0.508012 -0.132935 7 1 0 -4.610719 -0.324926 1.979127 8 1 0 0.259877 -1.601384 -0.378655 9 1 0 -1.852732 -2.434172 0.650687 10 6 0 -3.813064 -0.942673 1.593798 11 6 0 -3.286121 1.940803 1.358104 12 1 0 -0.969153 2.480792 0.219702 13 1 0 0.691674 0.808132 -0.592776 14 1 0 -3.104822 3.001609 1.273798 15 1 0 -4.015738 -1.998735 1.688357 16 1 0 -4.233677 1.711377 1.822670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346759 0.000000 3 C 2.469284 1.473422 0.000000 4 C 2.875053 2.526603 1.487368 0.000000 5 C 2.438003 2.832442 2.526620 1.473375 0.000000 6 C 1.458158 2.438017 2.875096 2.469238 1.346751 7 H 4.599640 3.451720 2.140377 2.769522 4.218569 8 H 1.088668 2.133825 3.470582 3.962246 3.393102 9 H 2.129726 1.090049 2.187386 3.498523 3.922411 10 C 3.674954 2.441761 1.343630 2.485825 3.780391 11 C 4.218048 3.780283 2.485719 1.343521 2.441589 12 H 3.441581 3.922410 3.498519 2.187328 1.090048 13 H 2.183635 3.393118 3.962288 3.470532 2.133818 14 H 4.877709 4.663283 3.485828 2.136882 2.702272 15 H 4.044528 2.702512 2.137003 3.485935 4.663417 16 H 4.917656 4.218457 2.769376 2.140261 3.451549 6 7 8 9 10 6 C 0.000000 7 H 4.917798 0.000000 8 H 2.183630 5.559783 0.000000 9 H 3.441585 3.717548 2.493230 0.000000 10 C 4.218197 1.079974 4.573109 2.637599 0.000000 11 C 3.674787 2.696991 5.304482 4.657838 2.940690 12 H 2.129731 4.922259 4.304963 5.012318 4.657906 13 H 1.088667 6.001156 2.457247 4.304966 5.304629 14 H 4.044290 3.719013 5.936274 5.612817 4.020121 15 H 4.877908 1.800051 4.765638 2.438229 1.079483 16 H 4.599478 2.076817 6.001020 4.922197 2.696902 11 12 13 14 15 11 C 0.000000 12 H 2.637402 0.000000 13 H 4.572934 2.493243 0.000000 14 H 1.079485 2.437919 4.765377 0.000000 15 H 4.020120 5.612912 5.936479 5.099516 0.000000 16 H 1.079963 3.717340 5.559614 1.800076 3.718933 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 1.848798 -0.729212 0.002296 2 6 0 0.690478 -1.416272 0.004213 3 6 0 -0.620443 -0.743636 -0.000017 4 6 0 -0.620283 0.743732 0.000540 5 6 0 0.690693 1.416160 -0.003516 6 6 0 1.848908 0.728937 -0.002869 7 1 0 -2.740441 -1.038144 -0.009561 8 1 0 2.816054 -1.228820 0.004645 9 1 0 0.674914 -2.506201 0.008506 10 6 0 -1.750669 -1.470206 -0.005323 11 6 0 -1.750277 1.470466 0.004859 12 1 0 0.675259 2.506093 -0.006821 13 1 0 2.816233 1.228404 -0.006018 14 1 0 -1.762236 2.549885 0.005273 15 1 0 -1.762886 -2.549619 -0.005881 16 1 0 -2.740120 1.038592 0.008763 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182858 2.3558084 1.3601723 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.493721231664 -1.378011262738 0.004338023658 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 1.304814339682 -2.676365662385 0.007962311146 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 -1.172468262283 -1.405269033386 -0.000032848689 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.172165638838 1.405449628273 0.001019901819 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 1.305220932764 2.676153797166 -0.006644654208 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.493929383198 1.377490358492 -0.005420831316 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.178682191861 -1.961808275754 -0.018068579518 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.321570333524 -2.322133149476 0.008777287379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.275402823803 -4.736033995357 0.016073110298 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 C10 Shell 10 SP 6 bf 28 - 31 -3.308284633571 -2.778286218995 -0.010059494320 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 C11 Shell 11 SP 6 bf 32 - 35 -3.307544572969 2.778778723584 0.009182498104 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.276055019642 4.735830157546 -0.012890455077 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 5.321909007820 2.321347631972 -0.011372218382 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 -3.330143790466 4.818583497308 0.009964648558 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 -3.331371036106 -4.818082179680 -0.011113507392 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 -5.178076844245 1.962654333367 0.016560276968 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 186.6693349055 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\react_opt_ring.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) = 0.872905405504E-01 A.U. after 2 cycles NFock= 1 Conv=0.77D-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= 9 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.79D-09 Max=4.00D-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 -- -1.08635 -1.00944 -0.98690 -0.89955 -0.83295 Alpha occ. eigenvalues -- -0.76414 -0.71656 -0.62563 -0.60221 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48950 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42335 -0.39636 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09831 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15762 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23029 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08635 -1.00944 -0.98690 -0.89955 -0.83295 1 1 C 1S 0.33420 0.36975 -0.17327 -0.28921 0.28444 2 1PX -0.11558 -0.02846 0.08440 0.07219 0.19077 3 1PY 0.04675 0.06057 0.11964 0.18979 0.12392 4 1PZ -0.00019 -0.00019 -0.00029 -0.00069 -0.00043 5 2 C 1S 0.35004 0.13753 -0.37809 -0.28292 -0.21153 6 1PX -0.00345 0.17972 0.03923 -0.19298 0.15747 7 1PY 0.11791 0.05533 -0.00094 -0.01401 -0.01202 8 1PZ -0.00048 -0.00001 0.00028 -0.00028 0.00002 9 3 C 1S 0.39199 -0.30051 -0.30460 0.14484 -0.16614 10 1PX 0.05116 0.18270 -0.00264 -0.16521 -0.24532 11 1PY 0.04430 -0.01665 0.20402 -0.09604 -0.06972 12 1PZ 0.00000 0.00045 0.00018 -0.00094 -0.00079 13 4 C 1S 0.39213 -0.30098 0.30401 -0.14472 -0.16614 14 1PX 0.05113 0.18275 0.00291 0.16518 -0.24532 15 1PY -0.04421 0.01631 0.20410 -0.09609 0.06977 16 1PZ -0.00007 -0.00035 0.00011 -0.00086 0.00064 17 5 C 1S 0.35016 0.13707 0.37815 0.28293 -0.21152 18 1PX -0.00350 0.17982 -0.03899 0.19293 0.15748 19 1PY -0.11791 -0.05536 -0.00095 -0.01405 0.01200 20 1PZ 0.00038 -0.00008 0.00022 -0.00038 -0.00012 21 6 C 1S 0.33424 0.36958 0.17365 0.28914 0.28445 22 1PX -0.11561 -0.02837 -0.08438 -0.07218 0.19075 23 1PY -0.04671 -0.06069 0.11959 0.18982 -0.12394 24 1PZ 0.00030 0.00026 -0.00021 -0.00058 0.00026 25 7 H 1S 0.06830 -0.14957 -0.09093 0.13844 0.19991 26 8 H 1S 0.09869 0.14319 -0.06976 -0.14224 0.19345 27 9 H 1S 0.10968 0.03201 -0.17482 -0.11644 -0.08728 28 10 C 1S 0.18950 -0.33428 -0.30721 0.34890 0.29555 29 1PX 0.08807 -0.06587 -0.11080 0.03696 -0.10975 30 1PY 0.06204 -0.08582 -0.00858 0.00931 -0.00961 31 1PZ 0.00038 -0.00044 -0.00046 0.00009 -0.00034 32 11 C 1S 0.18965 -0.33479 0.30668 -0.34880 0.29554 33 1PX 0.08812 -0.06602 0.11069 -0.03694 -0.10977 34 1PY -0.06207 0.08587 -0.00844 0.00929 0.00962 35 1PZ -0.00032 0.00036 -0.00037 0.00003 0.00030 36 12 H 1S 0.10973 0.03179 0.17483 0.11643 -0.08727 37 13 H 1S 0.09870 0.14313 0.06992 0.14221 0.19346 38 14 H 1S 0.06314 -0.11408 0.13951 -0.15521 0.14322 39 15 H 1S 0.06308 -0.11386 -0.13969 0.15525 0.14323 40 16 H 1S 0.06835 -0.14972 0.09068 -0.13839 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76414 -0.71656 -0.62563 -0.60221 -0.58933 1 1 C 1S -0.09112 -0.23902 0.02954 -0.02954 0.18601 2 1PX -0.10726 -0.08587 0.35385 -0.11231 0.14404 3 1PY -0.20440 0.14433 -0.13959 -0.30647 -0.08107 4 1PZ 0.00066 -0.00062 0.00051 0.00130 0.00005 5 2 C 1S 0.27470 0.14279 0.00851 0.07180 -0.17402 6 1PX 0.03763 -0.28507 -0.06670 0.28397 0.02429 7 1PY -0.20848 -0.01813 -0.28319 -0.09950 0.21995 8 1PZ 0.00058 -0.00009 0.00088 0.00109 -0.00148 9 3 C 1S -0.22569 0.19668 0.09984 -0.02541 0.21254 10 1PX 0.03477 0.16369 -0.13659 -0.17003 -0.14841 11 1PY -0.30888 -0.11174 -0.08513 0.25910 -0.08046 12 1PZ 0.00004 0.00118 0.00002 -0.00007 -0.00169 13 4 C 1S -0.22567 -0.19671 0.09982 -0.02531 -0.21252 14 1PX 0.03486 -0.16373 -0.13656 -0.17011 0.14835 15 1PY 0.30889 -0.11168 0.08515 -0.25903 -0.08057 16 1PZ -0.00004 0.00108 0.00002 0.00006 -0.00152 17 5 C 1S 0.27470 -0.14272 0.00851 0.07180 0.17404 18 1PX 0.03760 0.28509 -0.06666 0.28397 -0.02419 19 1PY 0.20848 -0.01810 0.28321 0.09940 0.21998 20 1PZ -0.00049 -0.00028 -0.00071 -0.00108 -0.00112 21 6 C 1S -0.09118 0.23901 0.02954 -0.02952 -0.18601 22 1PX -0.10724 0.08586 0.35387 -0.11227 -0.14408 23 1PY 0.20438 0.14439 0.13954 0.30649 -0.08098 24 1PZ -0.00050 -0.00066 -0.00079 -0.00101 0.00027 25 7 H 1S 0.07732 -0.21243 -0.18369 0.17963 -0.11027 26 8 H 1S -0.04313 -0.19637 0.26434 0.01024 0.20806 27 9 H 1S 0.25023 0.07869 0.18663 0.09026 -0.24462 28 10 C 1S 0.17161 -0.25638 -0.08903 -0.03321 -0.03289 29 1PX -0.05839 0.21605 0.26025 -0.18566 0.26361 30 1PY -0.17948 0.06770 0.09434 0.29038 0.24921 31 1PZ -0.00031 0.00123 0.00142 -0.00037 0.00084 32 11 C 1S 0.17154 0.25640 -0.08906 -0.03323 0.03288 33 1PX -0.05831 -0.21608 0.26025 -0.18564 -0.26361 34 1PY 0.17952 0.06774 -0.09439 -0.29047 0.24918 35 1PZ 0.00026 0.00110 -0.00119 0.00033 0.00064 36 12 H 1S 0.25025 -0.07861 0.18663 0.09022 0.24465 37 13 H 1S -0.04316 0.19637 0.26434 0.01026 -0.20806 38 14 H 1S 0.18708 0.16680 -0.10404 -0.19953 0.19278 39 15 H 1S 0.18710 -0.16680 -0.10403 -0.19943 -0.19284 40 16 H 1S 0.07726 0.21246 -0.18372 0.17961 0.11033 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50333 -0.48950 -0.48381 1 1 C 1S 0.02981 0.05118 -0.06317 0.00007 -0.01586 2 1PX -0.30932 -0.28030 -0.13719 -0.00082 -0.01298 3 1PY 0.02598 0.07379 0.01609 0.00293 -0.39484 4 1PZ -0.00119 -0.00068 -0.00317 0.35641 0.00267 5 2 C 1S 0.06598 -0.02591 0.07047 0.00073 -0.07025 6 1PX 0.03298 0.20805 0.10474 -0.00106 0.19904 7 1PY 0.45479 0.05473 -0.10553 0.00124 0.16503 8 1PZ -0.00250 -0.00080 -0.00269 0.36460 0.00067 9 3 C 1S 0.04422 -0.05556 0.00972 0.00075 0.06538 10 1PX 0.17417 -0.31509 -0.15116 -0.00181 -0.01678 11 1PY 0.01938 -0.23679 0.04275 -0.00039 0.17653 12 1PZ -0.00038 -0.00153 -0.00524 0.41184 0.00097 13 4 C 1S -0.04422 -0.05557 -0.00973 -0.00116 0.06537 14 1PX -0.17415 -0.31506 0.15113 0.00123 -0.01675 15 1PY 0.01936 0.23684 0.04274 0.00082 -0.17652 16 1PZ -0.00030 0.00074 -0.00524 0.41192 0.00185 17 5 C 1S -0.06598 -0.02591 -0.07048 -0.00033 -0.07026 18 1PX -0.03290 0.20804 -0.10474 0.00023 0.19899 19 1PY 0.45479 -0.05473 -0.10552 0.00230 -0.16511 20 1PZ -0.00204 0.00017 -0.00288 0.36466 0.00154 21 6 C 1S -0.02981 0.05118 0.06318 0.00014 -0.01584 22 1PX 0.30932 -0.28030 0.13716 0.00079 -0.01291 23 1PY 0.02597 -0.07374 0.01604 -0.00031 0.39485 24 1PZ -0.00137 0.00058 -0.00340 0.35645 -0.00010 25 7 H 1S 0.09664 -0.18694 0.24682 0.00412 -0.18447 26 8 H 1S -0.19267 -0.18436 -0.13440 -0.00096 0.12223 27 9 H 1S -0.29606 -0.06037 0.10461 0.00041 -0.16434 28 10 C 1S 0.02312 0.02343 0.03968 0.00065 0.02882 29 1PX -0.14704 0.33694 -0.17535 -0.00451 0.13732 30 1PY -0.02958 0.12019 0.45645 0.00608 -0.29346 31 1PZ -0.00136 0.00147 -0.00356 0.26503 0.00099 32 11 C 1S -0.02313 0.02342 -0.03968 -0.00081 0.02882 33 1PX 0.14702 0.33689 0.17543 0.00388 0.13741 34 1PY -0.02959 -0.12031 0.45629 0.00426 0.29354 35 1PZ -0.00116 -0.00155 -0.00363 0.26513 0.00085 36 12 H 1S 0.29605 -0.06035 -0.10461 0.00086 -0.16439 37 13 H 1S 0.19268 -0.18436 0.13437 -0.00029 0.12225 38 14 H 1S -0.02602 -0.08295 0.30739 0.00280 0.23312 39 15 H 1S 0.02604 -0.08292 -0.30748 -0.00425 0.23303 40 16 H 1S -0.09664 -0.18692 -0.24676 -0.00322 -0.18452 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42335 -0.39636 -0.39491 -0.31570 1 1 C 1S 0.02577 0.01979 -0.00019 -0.00010 0.00003 2 1PX 0.29236 -0.06092 0.00024 0.00005 -0.00002 3 1PY 0.00805 0.28098 0.00164 0.00062 -0.00134 4 1PZ -0.00197 0.00027 0.44586 -0.25953 -0.32265 5 2 C 1S 0.02342 -0.02986 0.00032 -0.00021 0.00009 6 1PX -0.34205 0.11531 -0.00089 0.00114 0.00023 7 1PY 0.04998 -0.29129 0.00113 -0.00373 -0.00115 8 1PZ -0.00229 0.00367 0.22737 -0.42926 -0.36637 9 3 C 1S 0.06392 0.02315 -0.00001 0.00013 0.00014 10 1PX 0.29202 -0.12191 0.00198 0.00061 -0.00067 11 1PY -0.01292 0.37176 0.00000 0.00252 0.00019 12 1PZ -0.00013 0.00157 -0.35870 -0.35125 0.23242 13 4 C 1S -0.06392 0.02315 -0.00003 0.00027 0.00018 14 1PX -0.29203 -0.12196 -0.00165 0.00041 -0.00051 15 1PY -0.01288 -0.37173 0.00026 -0.00246 -0.00025 16 1PZ -0.00040 -0.00228 -0.36170 0.34810 -0.23235 17 5 C 1S -0.02343 -0.02985 -0.00030 -0.00024 0.00010 18 1PX 0.34208 0.11532 0.00084 0.00145 0.00038 19 1PY 0.04994 0.29125 0.00074 0.00318 0.00081 20 1PZ -0.00250 -0.00365 0.22376 0.43111 0.36637 21 6 C 1S -0.02576 0.01980 0.00009 0.00001 0.00004 22 1PX -0.29238 -0.06096 0.00034 0.00020 0.00037 23 1PY 0.00810 -0.28097 0.00176 -0.00064 0.00124 24 1PZ -0.00167 -0.00037 0.44368 0.26324 0.32261 25 7 H 1S 0.21118 -0.11550 -0.00017 -0.00028 0.00005 26 8 H 1S 0.23252 -0.14932 0.00027 -0.00083 -0.00010 27 9 H 1S -0.02507 0.24153 0.00001 0.00174 -0.00022 28 10 C 1S -0.03690 -0.02482 -0.00025 -0.00017 -0.00033 29 1PX -0.30503 0.02251 0.00151 0.00133 -0.00236 30 1PY 0.06936 -0.20295 -0.00038 -0.00044 -0.00057 31 1PZ -0.00252 0.00156 -0.34709 -0.35410 0.45574 32 11 C 1S 0.03690 -0.02482 0.00032 -0.00017 -0.00023 33 1PX 0.30505 0.02254 -0.00129 0.00123 -0.00202 34 1PY 0.06932 0.20296 -0.00061 0.00060 0.00043 35 1PZ -0.00244 -0.00222 -0.35015 0.35107 -0.45568 36 12 H 1S 0.02506 0.24152 -0.00018 0.00157 -0.00024 37 13 H 1S -0.23253 -0.14931 -0.00009 -0.00082 -0.00001 38 14 H 1S 0.07537 0.16740 -0.00043 0.00064 0.00015 39 15 H 1S -0.07536 0.16739 0.00031 0.00055 0.00015 40 16 H 1S -0.21119 -0.11551 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-0.00068 -0.00067 17 5 C 1S -0.17196 0.11844 0.15495 0.27677 0.21103 18 1PX 0.39289 -0.16416 -0.36042 0.15741 0.21199 19 1PY 0.15115 -0.12345 -0.02847 -0.28532 -0.10589 20 1PZ -0.00039 0.00039 0.00078 0.00101 0.00010 21 6 C 1S 0.00983 0.18148 -0.15359 -0.17678 -0.34023 22 1PX 0.12788 -0.03531 -0.12020 0.35700 0.15574 23 1PY -0.01604 -0.36592 0.37415 -0.11154 -0.03230 24 1PZ -0.00063 0.00144 -0.00120 -0.00042 -0.00009 25 7 H 1S 0.13981 0.01120 0.10519 -0.11195 -0.05435 26 8 H 1S -0.16739 -0.07647 -0.07819 -0.12994 -0.15982 27 9 H 1S -0.00544 -0.03577 0.13245 0.06887 0.06542 28 10 C 1S 0.05397 -0.06419 -0.03834 0.12465 -0.16910 29 1PX 0.15195 -0.03532 0.01815 0.07736 -0.26261 30 1PY 0.01336 0.01914 -0.05305 0.17335 -0.14150 31 1PZ 0.00008 0.00009 0.00026 0.00015 -0.00126 32 11 C 1S 0.05396 0.06412 0.03826 0.12441 0.16798 33 1PX 0.15193 0.03523 -0.01827 0.07696 0.25990 34 1PY -0.01326 0.01920 -0.05297 -0.17319 -0.14018 35 1PZ 0.00004 -0.00002 0.00025 -0.00009 -0.00109 36 12 H 1S -0.00572 0.03575 -0.13246 0.06892 -0.06766 37 13 H 1S -0.16748 0.07646 0.07822 -0.13001 0.15627 38 14 H 1S -0.05638 -0.11034 0.04014 0.09038 0.00830 39 15 H 1S -0.05618 0.11032 -0.04015 0.09036 -0.00864 40 16 H 1S 0.13993 -0.01119 -0.10520 -0.11204 0.05343 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 1 1 C 1S -0.12665 -0.30618 -0.08746 -0.07222 -0.08830 2 1PX -0.24568 -0.04457 0.07054 0.02762 -0.25955 3 1PY 0.06860 0.11276 0.03325 0.06896 -0.10080 4 1PZ -0.00033 -0.00049 -0.00013 -0.00021 0.00031 5 2 C 1S -0.18162 0.12849 -0.09907 0.24153 -0.24897 6 1PX -0.04232 0.18385 0.09746 -0.03302 -0.07283 7 1PY 0.10534 0.07707 0.31519 -0.10403 0.15787 8 1PZ -0.00079 -0.00007 -0.00102 0.00034 -0.00070 9 3 C 1S -0.18985 0.19754 0.12491 -0.12196 -0.00954 10 1PX 0.19603 -0.23376 -0.15764 -0.05924 0.04704 11 1PY 0.12576 -0.12604 -0.10023 0.13758 0.04828 12 1PZ 0.00152 -0.00071 -0.00057 -0.00027 0.00015 13 4 C 1S -0.19218 -0.19734 0.12536 -0.12214 0.00958 14 1PX 0.19819 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38 14 H 1S 0.84360 39 15 H 1S 0.84360 40 16 H 1S 0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169414 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937902 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169418 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138152 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.841795 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853875 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849262 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366007 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849260 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853875 0.000000 0.000000 0.000000 14 H 0.000000 0.843598 0.000000 0.000000 15 H 0.000000 0.000000 0.843604 0.000000 16 H 0.000000 0.000000 0.000000 0.841789 Mulliken charges: 1 1 C -0.138157 2 C -0.169414 3 C 0.062109 4 C 0.062098 5 C -0.169418 6 C -0.138152 7 H 0.158205 8 H 0.146125 9 H 0.150738 10 C -0.366000 11 C -0.366007 12 H 0.150740 13 H 0.146125 14 H 0.156402 15 H 0.156396 16 H 0.158211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007968 2 C -0.018675 3 C 0.062109 4 C 0.062098 5 C -0.018678 6 C 0.007972 10 C -0.051399 11 C -0.051395 APT charges: 1 1 C -0.153154 2 C -0.193706 3 C 0.072212 4 C 0.072221 5 C -0.193717 6 C -0.153138 7 H 0.165535 8 H 0.178363 9 H 0.172889 10 C -0.463301 11 C -0.463304 12 H 0.172894 13 H 0.178363 14 H 0.221130 15 H 0.221130 16 H 0.165535 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025209 2 C -0.020817 3 C 0.072212 4 C 0.072221 5 C -0.020823 6 C 0.025225 10 C -0.076636 11 C -0.076639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2467 Y= 0.0000 Z= 0.0000 Tot= 0.2467 N-N= 1.866693349055D+02 E-N=-3.231353289294D+02 KE=-2.480838697267D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086353 -1.081353 2 O -1.009444 -1.000152 3 O -0.986897 -0.982687 4 O -0.899551 -0.888580 5 O -0.832951 -0.832225 6 O -0.764137 -0.752332 7 O -0.716564 -0.712471 8 O -0.625629 -0.604295 9 O -0.602210 -0.556597 10 O -0.589327 -0.589825 11 O -0.524620 -0.505928 12 O -0.520462 -0.476458 13 O -0.503329 -0.506231 14 O -0.489496 -0.472697 15 O -0.483811 -0.468015 16 O -0.445081 -0.422617 17 O -0.423349 -0.419225 18 O -0.396360 -0.399904 19 O -0.394912 -0.395009 20 O -0.315699 -0.337595 21 V -0.025024 -0.291017 22 V 0.041998 -0.252206 23 V 0.042294 -0.247877 24 V 0.098305 -0.215642 25 V 0.143754 -0.196661 26 V 0.146438 -0.192303 27 V 0.157621 -0.207686 28 V 0.171054 -0.177248 29 V 0.192486 -0.180383 30 V 0.200488 -0.188873 31 V 0.201360 -0.206636 32 V 0.214882 -0.188844 33 V 0.217905 -0.200721 34 V 0.220569 -0.217464 35 V 0.222266 -0.214203 36 V 0.225201 -0.215855 37 V 0.227155 -0.182115 38 V 0.230285 -0.198161 39 V 0.231219 -0.221319 40 V 0.242846 -0.220054 Total kinetic energy from orbitals=-2.480838697267D+01 Exact polarizability: 107.317 0.004 101.897 -0.001 0.098 13.025 Approx polarizability: 84.767 0.002 65.479 -0.002 0.030 8.423 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 --- -5.0887 -3.5579 -2.4540 -0.0049 0.1012 0.1107 Low frequencies --- 5.7991 194.3832 337.1595 Diagonal vibrational polarizability: 2.7010257 2.6605152 10.8037658 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 -- 4.3183 194.3832 337.1595 Red. masses -- 3.1295 3.1735 2.5155 Frc consts -- 0.0000 0.0706 0.1685 IR Inten -- 0.0000 0.8193 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 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 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 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 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.2306 410.8976 419.8293 Red. masses -- 2.0941 2.2753 2.9205 Frc consts -- 0.1841 0.2263 0.3033 IR Inten -- 0.0000 9.3135 2.1059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.30 0.00 0.01 0.13 0.06 -0.32 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.01 0.00 -0.45 -0.22 0.02 -0.01 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 -0.01 0.00 -0.45 0.22 0.02 -0.01 13 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 0.13 0.01 0.00 -0.47 -0.47 -0.05 -0.01 15 1 0.00 0.00 -0.13 -0.01 0.00 -0.47 0.47 -0.05 -0.01 16 1 0.00 0.00 -0.30 0.00 0.01 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5426 553.9512 576.4520 Red. masses -- 4.7287 6.8527 1.0733 Frc consts -- 0.6248 1.2390 0.2101 IR Inten -- 0.4075 0.8629 12.3090 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 0.01 -0.01 -0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 0.01 -0.01 -0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 7 1 0.20 0.40 0.00 -0.17 -0.03 0.01 0.00 0.00 0.48 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 9 1 0.08 -0.11 0.01 0.04 0.33 0.01 0.00 0.00 0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 12 1 -0.08 -0.11 0.01 0.04 -0.33 0.00 0.00 0.00 0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 14 1 0.13 0.18 0.01 -0.16 0.02 0.01 0.00 0.00 -0.43 15 1 -0.13 0.18 0.01 -0.16 -0.02 -0.01 0.00 0.00 -0.43 16 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 594.9667 707.7045 805.4473 Red. masses -- 1.1189 2.6668 1.2632 Frc consts -- 0.2334 0.7870 0.4828 IR Inten -- 0.0003 0.0003 73.0182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 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 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 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 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6090 836.7721 895.7861 Red. masses -- 5.9925 3.4502 1.5247 Frc consts -- 2.3602 1.4233 0.7208 IR Inten -- 1.9421 0.7499 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.22 -0.23 -0.01 0.03 -0.11 0.00 0.00 0.00 -0.10 8 1 0.34 -0.05 0.02 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.01 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.01 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.02 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.02 -0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 16 1 0.22 -0.23 -0.01 0.03 0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.4912 954.2041 958.9202 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9350 2.6773 0.0370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 2 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 3 6 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 4 6 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 5 6 -0.05 -0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 0.27 0.45 0.00 0.25 0.41 0.00 0.00 0.00 -0.10 8 1 -0.08 -0.05 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.42 9 1 -0.06 0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 10 6 0.09 -0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 11 6 0.09 0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.05 -0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 13 1 -0.08 0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 14 1 -0.42 0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 15 1 -0.43 -0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 16 1 0.27 -0.44 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7449 1029.2012 1036.7892 Red. masses -- 1.6672 1.3926 1.3613 Frc consts -- 0.9506 0.8691 0.8622 IR Inten -- 0.0000 0.0023 187.9395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 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 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 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 -0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1851 1163.6201 1194.5575 Red. masses -- 1.8777 1.4188 1.0638 Frc consts -- 1.3366 1.1319 0.8944 IR Inten -- 3.3484 16.1359 3.3818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 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 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.0686 1314.9842 1330.1255 Red. masses -- 1.3564 1.2501 1.1718 Frc consts -- 1.2850 1.2737 1.2215 IR Inten -- 0.0113 7.3990 33.2006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 8 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 14 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 15 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 -0.04 0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 28 29 30 A A A Frequencies -- 1354.6675 1378.1843 1415.0635 Red. masses -- 1.5157 1.7727 6.0199 Frc consts -- 1.6388 1.9838 7.1022 IR Inten -- 2.0679 4.0380 23.3546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.07 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.07 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 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 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 16 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 31 32 33 A A A Frequencies -- 1715.7616 1748.4986 1748.8761 Red. masses -- 10.1086 9.6062 9.5894 Frc consts -- 17.5329 17.3035 17.2806 IR Inten -- 0.3049 1.1259 1.1018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.25 -0.17 0.00 0.11 0.03 0.00 2 6 0.40 0.18 0.00 0.21 0.13 0.00 -0.11 -0.03 0.00 3 6 -0.14 -0.08 0.00 0.48 0.35 0.00 0.02 0.08 0.00 4 6 -0.14 0.08 0.00 0.04 -0.09 0.00 0.48 -0.34 0.00 5 6 0.40 -0.18 0.00 -0.10 0.03 0.00 0.21 -0.13 0.00 6 6 -0.31 0.30 0.00 0.09 -0.02 0.00 -0.26 0.18 0.00 7 1 0.03 -0.01 0.00 -0.24 0.13 0.00 0.00 0.00 0.00 8 1 -0.22 -0.05 0.00 -0.09 0.13 0.00 -0.03 -0.14 0.00 9 1 -0.04 0.17 0.00 0.11 0.13 0.00 0.05 -0.03 0.00 10 6 0.07 0.06 0.00 -0.42 -0.27 0.00 -0.01 -0.02 0.00 11 6 0.07 -0.06 0.00 -0.03 0.03 0.00 -0.42 0.26 0.00 12 1 -0.04 -0.16 0.00 0.06 0.02 0.00 0.10 -0.13 0.00 13 1 -0.22 0.05 0.00 -0.03 0.13 0.00 -0.09 -0.14 0.00 14 1 0.01 -0.06 0.00 -0.04 0.02 0.00 0.01 0.25 0.00 15 1 0.01 0.06 0.00 0.01 -0.25 0.00 -0.04 -0.01 0.00 16 1 0.03 0.01 0.00 -0.01 0.00 0.00 -0.24 -0.13 0.00 34 35 36 A A A Frequencies -- 1766.0361 2726.9470 2727.0440 Red. masses -- 9.7955 1.0955 1.0943 Frc consts -- 18.0002 4.7997 4.7947 IR Inten -- 0.0360 42.5126 37.9144 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.29 0.12 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.04 0.00 0.62 -0.22 0.00 0.31 -0.12 0.00 8 1 0.04 -0.20 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 9 1 0.10 -0.15 0.00 0.00 0.09 0.00 0.00 0.06 0.00 10 6 -0.18 -0.12 0.00 -0.05 0.06 0.00 -0.02 0.03 0.00 11 6 0.19 -0.12 0.00 -0.02 -0.03 0.00 0.05 0.06 0.00 12 1 -0.11 -0.15 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 13 1 -0.03 -0.20 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 14 1 -0.02 -0.13 0.00 -0.02 0.30 0.00 0.05 -0.58 0.00 15 1 0.02 -0.12 0.00 -0.05 -0.58 0.00 -0.02 -0.30 0.00 16 1 0.10 0.05 0.00 0.32 0.11 0.00 -0.61 -0.22 0.00 37 38 39 A A A Frequencies -- 2744.9772 2748.5761 2755.6329 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7594 4.8020 IR Inten -- 97.6020 38.5770 97.2509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 8 1 0.39 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.54 0.00 0.01 -0.61 0.00 0.01 -0.44 0.00 13 1 -0.39 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4692 2781.9254 2788.6851 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8638 4.8077 4.8320 IR Inten -- 191.0113 239.0177 115.1333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.07 -0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 0.06 -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 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -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 0.54 0.27 0.00 0.03 0.02 0.00 0.06 0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 15 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.52 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 560.77716 766.081491326.84751 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00003 Z 0.00000 0.00003 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) 0.15445 0.11306 0.06528 Rotational constants (GHZ): 3.21829 2.35581 1.36017 Zero-point vibrational energy 325774.8 (Joules/Mol) 77.86204 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.21 279.67 485.10 555.70 591.19 (Kelvin) 604.04 681.32 797.01 829.38 856.02 1018.23 1158.86 1176.36 1203.93 1288.83 1368.98 1372.89 1379.67 1415.39 1480.79 1491.71 1581.48 1674.19 1718.70 1824.47 1891.97 1913.75 1949.06 1982.90 2035.96 2468.60 2515.70 2516.24 2540.93 3923.46 3923.60 3949.40 3954.58 3964.74 3977.45 4002.57 4012.29 Zero-point correction= 0.124081 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090478 Sum of electronic and zero-point Energies= 0.211372 Sum of electronic and thermal Energies= 0.218509 Sum of electronic and thermal Enthalpies= 0.219453 Sum of electronic and thermal Free Energies= 0.177769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.506 87.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 20.060 Vibration 1 0.593 1.987 9.680 Vibration 2 0.635 1.848 2.186 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.241503D-41 -41.617077 -95.826861 Total V=0 0.285840D+16 15.456123 35.589039 Vib (Bot) 0.214159D-54 -54.669264 -125.880632 Vib (Bot) 1 0.479863D+02 1.681117 3.870916 Vib (Bot) 2 0.102796D+01 0.011976 0.027576 Vib (Bot) 3 0.551719D+00 -0.258282 -0.594716 Vib (Bot) 4 0.466079D+00 -0.331540 -0.763400 Vib (Bot) 5 0.430286D+00 -0.366243 -0.843306 Vib (Bot) 6 0.418295D+00 -0.378518 -0.871569 Vib (Bot) 7 0.355132D+00 -0.449610 -1.035266 Vib (Bot) 8 0.282221D+00 -0.549410 -1.265064 Vib (Bot) 9 0.265284D+00 -0.576290 -1.326956 Vib (Bot) 10 0.252270D+00 -0.598134 -1.377255 Vib (V=0) 0.253476D+03 2.403937 5.535269 Vib (V=0) 1 0.484889D+02 1.685643 3.881335 Vib (V=0) 2 0.164311D+01 0.215667 0.496591 Vib (V=0) 3 0.124458D+01 0.095022 0.218795 Vib (V=0) 4 0.118354D+01 0.073184 0.168512 Vib (V=0) 5 0.115966D+01 0.064329 0.148123 Vib (V=0) 6 0.115190D+01 0.061414 0.141411 Vib (V=0) 7 0.111329D+01 0.046606 0.107315 Vib (V=0) 8 0.107415D+01 0.031065 0.071530 Vib (V=0) 9 0.106602D+01 0.027764 0.063929 Vib (V=0) 10 0.106004D+01 0.025321 0.058303 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270265D+06 5.431790 12.507158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009854 -0.000016377 0.000013792 2 6 0.000000859 -0.000007998 0.000000542 3 6 -0.000050063 -0.000082916 0.000001486 4 6 0.000038124 -0.000012325 -0.000020136 5 6 0.000028673 0.000012475 -0.000024788 6 6 -0.000000862 0.000014624 -0.000005549 7 1 0.000008450 -0.000002878 -0.000004659 8 1 0.000007111 -0.000010844 0.000000608 9 1 -0.000009267 0.000013024 -0.000004202 10 6 0.000039843 0.000008497 -0.000001898 11 6 -0.000047798 0.000073698 0.000058898 12 1 -0.000007183 -0.000007232 -0.000002196 13 1 0.000013551 0.000006737 0.000003176 14 1 -0.000006706 0.000013201 -0.000005305 15 1 0.000002015 -0.000006502 -0.000002482 16 1 -0.000006892 0.000004816 -0.000007287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082916 RMS 0.000024159 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118085 RMS 0.000020112 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 0.02339 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10776 0.10935 0.11210 Eigenvalues --- 0.11225 0.14610 0.14738 0.15353 0.16556 Eigenvalues --- 0.18522 0.26235 0.26379 0.26901 0.26946 Eigenvalues --- 0.27528 0.27963 0.28033 0.28087 0.37895 Eigenvalues --- 0.38727 0.39908 0.42620 0.66342 0.71791 Eigenvalues --- 0.75023 0.76611 Angle between quadratic step and forces= 87.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00421948 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00000 0.00000 -0.00002 -0.00002 2.54499 R2 2.75552 0.00003 0.00000 0.00005 0.00005 2.75557 R3 2.05728 0.00001 0.00000 0.00004 0.00004 2.05732 R4 2.78436 -0.00001 0.00000 -0.00001 -0.00001 2.78435 R5 2.05989 -0.00001 0.00000 -0.00003 -0.00003 2.05986 R6 2.81072 0.00008 0.00000 0.00017 0.00017 2.81089 R7 2.53909 -0.00005 0.00000 -0.00007 -0.00007 2.53902 R8 2.78428 0.00004 0.00000 0.00008 0.00008 2.78435 R9 2.53889 0.00012 0.00000 0.00013 0.00013 2.53902 R10 2.54499 0.00001 0.00000 0.00000 0.00000 2.54499 R11 2.05989 -0.00001 0.00000 -0.00003 -0.00003 2.05986 R12 2.05728 0.00001 0.00000 0.00004 0.00004 2.05732 R13 2.04085 -0.00001 0.00000 -0.00003 -0.00003 2.04082 R14 2.03993 0.00001 0.00000 0.00003 0.00003 2.03996 R15 2.03993 0.00001 0.00000 0.00003 0.00003 2.03996 R16 2.04083 0.00000 0.00000 -0.00001 -0.00001 2.04082 A1 2.10624 0.00000 0.00000 -0.00001 -0.00001 2.10623 A2 2.12944 -0.00001 0.00000 -0.00002 -0.00002 2.12942 A3 2.04750 0.00000 0.00000 0.00004 0.00004 2.04754 A4 2.13214 0.00001 0.00000 0.00005 0.00005 2.13219 A5 2.12045 0.00000 0.00000 0.00005 0.00005 2.12049 A6 2.03060 -0.00001 0.00000 -0.00010 -0.00010 2.03050 A7 2.04476 0.00000 0.00000 0.00001 0.00000 2.04476 A8 2.09619 -0.00003 0.00000 -0.00008 -0.00007 2.09612 A9 2.14224 0.00002 0.00000 0.00007 0.00007 2.14231 A10 2.04483 -0.00002 0.00000 -0.00007 -0.00007 2.04476 A11 2.14222 0.00003 0.00000 0.00009 0.00009 2.14231 A12 2.09614 0.00000 0.00000 -0.00002 -0.00002 2.09612 A13 2.13214 0.00001 0.00000 0.00005 0.00005 2.13219 A14 2.03057 -0.00001 0.00000 -0.00008 -0.00008 2.03050 A15 2.12047 0.00000 0.00000 0.00003 0.00003 2.12050 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04751 0.00000 0.00000 0.00003 0.00003 2.04754 A18 2.12944 0.00000 0.00000 -0.00002 -0.00002 2.12942 A19 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A20 2.15345 0.00000 0.00000 -0.00002 -0.00002 2.15342 A21 1.97107 0.00000 0.00000 0.00003 0.00003 1.97110 A22 2.15340 0.00000 0.00000 0.00002 0.00002 2.15342 A23 2.15866 0.00000 0.00000 0.00001 0.00001 2.15867 A24 1.97112 -0.00001 0.00000 -0.00002 -0.00002 1.97110 D1 0.00101 -0.00001 0.00000 -0.00096 -0.00096 0.00006 D2 -3.14112 0.00000 0.00000 -0.00049 -0.00049 3.14158 D3 -3.14074 -0.00001 0.00000 -0.00079 -0.00079 -3.14153 D4 0.00031 0.00000 0.00000 -0.00032 -0.00032 -0.00001 D5 0.00199 0.00000 0.00000 -0.00167 -0.00167 0.00032 D6 -3.13972 0.00000 0.00000 -0.00156 -0.00156 -3.14128 D7 -3.13945 0.00000 0.00000 -0.00183 -0.00183 -3.14128 D8 0.00203 0.00000 0.00000 -0.00172 -0.00172 0.00031 D9 -0.00538 0.00000 0.00000 0.00462 0.00462 -0.00076 D10 3.13520 0.00001 0.00000 0.00554 0.00554 3.14075 D11 3.13673 0.00000 0.00000 0.00418 0.00418 3.14090 D12 -0.00587 0.00001 0.00000 0.00509 0.00509 -0.00078 D13 0.00671 0.00000 0.00000 -0.00564 -0.00564 0.00107 D14 -3.13459 0.00000 0.00000 -0.00584 -0.00584 -3.14043 D15 -3.13385 0.00000 0.00000 -0.00658 -0.00658 -3.14043 D16 0.00804 0.00000 0.00000 -0.00679 -0.00679 0.00125 D17 -3.14054 0.00000 0.00000 -0.00093 -0.00093 -3.14146 D18 0.00095 0.00000 0.00000 -0.00085 -0.00085 0.00010 D19 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D20 3.14148 0.00000 0.00000 0.00012 0.00012 -3.14159 D21 -0.00413 -0.00001 0.00000 0.00338 0.00338 -0.00076 D22 3.13774 0.00000 0.00000 0.00316 0.00316 3.14090 D23 3.13717 -0.00001 0.00000 0.00358 0.00358 3.14075 D24 -0.00414 0.00000 0.00000 0.00336 0.00336 -0.00078 D25 -3.14156 0.00001 0.00000 -0.00003 -0.00003 -3.14159 D26 0.00058 -0.00001 0.00000 -0.00054 -0.00054 0.00004 D27 0.00034 0.00001 0.00000 -0.00024 -0.00024 0.00010 D28 -3.14071 -0.00001 0.00000 -0.00075 -0.00075 -3.14146 D29 -0.00028 0.00001 0.00000 0.00033 0.00033 0.00005 D30 3.14143 0.00001 0.00000 0.00022 0.00022 -3.14153 D31 3.14102 0.00000 0.00000 0.00056 0.00056 3.14158 D32 -0.00045 0.00000 0.00000 0.00044 0.00044 -0.00001 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.013826 0.001800 NO RMS Displacement 0.004220 0.001200 NO Predicted change in Energy=-6.066252D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8|MPG15|20-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||react_ opt_ring||0,1|C,-0.5051094543,-0.9218222807,-0.0069171758|C,-1.6473622 821,-1.3684413203,0.5494539323|C,-2.6854022418,-0.4518241691,1.0527008 246|C,-2.4209213818,1.0066357135,0.9293747966|C,-1.1476296638,1.408982 2578,0.3067350031|C,-0.2483636907,0.5080117125,-0.1329352265|H,-4.6107 193486,-0.3249263074,1.9791265776|H,0.2598772725,-1.6013842002,-0.3786 545791|H,-1.8527318604,-2.4341721982,0.6506867783|C,-3.8130644375,-0.9 426733522,1.5937975174|C,-3.2861212906,1.9408029599,1.3581036553|H,-0. 9691532439,2.4807920686,0.2197023237|H,0.6916736545,0.8081320167,-0.59 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EMILY DICKINSON POEMS NO. CLXXV 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 Tue Feb 20 14:09:50 2018.