Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11048. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.55249 0.66597 0.14785 C -0.45635 1.2544 -0.37252 C 0.78962 1.09669 0.36784 C 1.70608 0.25411 -0.14439 C 0.45336 -1.54544 0.03543 C -0.88703 -1.35204 -0.03548 H -0.40746 1.61913 -1.39494 H -1.65409 0.45143 1.20829 H -2.49474 0.62367 -0.38536 H 1.74233 -0.0112 -1.19627 H 2.59852 -0.03356 0.39639 H 1.03545 -1.79062 -0.84449 H 0.95585 -1.71837 0.97785 H -1.41349 -1.38994 -0.98194 H -1.51587 -1.46538 0.84116 H 0.8344 1.47276 1.38695 Add virtual bond connecting atoms H12 and H10 Dist= 3.68D+00. Add virtual bond connecting atoms H15 and H8 Dist= 3.70D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3485 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0867 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0835 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4579 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3462 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(4,10) 1.0854 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0824 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3561 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0831 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0848 calculate D2E/DX2 analytically ! ! R15 R(8,15) 1.9565 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.9467 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 122.5948 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 122.2773 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 113.0308 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 116.841 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 123.1009 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 118.4032 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1484 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 118.2818 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 123.0335 calculate D2E/DX2 analytically ! ! A10 A(3,4,10) 122.9884 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.5159 calculate D2E/DX2 analytically ! ! A12 A(10,4,11) 113.0577 calculate D2E/DX2 analytically ! ! A13 A(6,5,12) 121.3981 calculate D2E/DX2 analytically ! ! A14 A(6,5,13) 121.8297 calculate D2E/DX2 analytically ! ! A15 A(12,5,13) 114.9511 calculate D2E/DX2 analytically ! ! A16 A(5,6,14) 121.3887 calculate D2E/DX2 analytically ! ! A17 A(5,6,15) 121.0512 calculate D2E/DX2 analytically ! ! A18 A(14,6,15) 114.8674 calculate D2E/DX2 analytically ! ! A19 A(1,8,15) 90.2119 calculate D2E/DX2 analytically ! ! A20 A(4,10,12) 92.0728 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 97.7609 calculate D2E/DX2 analytically ! ! A22 A(6,15,8) 95.1768 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 25.1884 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) -169.7328 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -172.4306 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) -7.3518 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,15) -110.545 calculate D2E/DX2 analytically ! ! D6 D(9,1,8,15) 85.6005 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 106.1658 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -60.1389 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -59.6393 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,16) 134.056 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) 23.2831 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) -171.3576 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,10) -171.1173 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,11) -5.7581 calculate D2E/DX2 analytically ! ! D15 D(3,4,10,12) -106.3848 calculate D2E/DX2 analytically ! ! D16 D(11,4,10,12) 87.0089 calculate D2E/DX2 analytically ! ! D17 D(12,5,6,14) -2.9397 calculate D2E/DX2 analytically ! ! D18 D(12,5,6,15) 157.5108 calculate D2E/DX2 analytically ! ! D19 D(13,5,6,14) -166.7951 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,15) -6.3445 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,10) 100.1297 calculate D2E/DX2 analytically ! ! D22 D(13,5,12,10) -94.974 calculate D2E/DX2 analytically ! ! D23 D(5,6,15,8) 100.343 calculate D2E/DX2 analytically ! ! D24 D(14,6,15,8) -98.0082 calculate D2E/DX2 analytically ! ! D25 D(1,8,15,6) 29.8538 calculate D2E/DX2 analytically ! ! D26 D(4,10,12,5) 29.0732 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.552491 0.665967 0.147846 2 6 0 -0.456354 1.254398 -0.372522 3 6 0 0.789618 1.096689 0.367843 4 6 0 1.706078 0.254106 -0.144386 5 6 0 0.453356 -1.545438 0.035426 6 6 0 -0.887029 -1.352042 -0.035480 7 1 0 -0.407455 1.619132 -1.394944 8 1 0 -1.654085 0.451431 1.208291 9 1 0 -2.494740 0.623674 -0.385356 10 1 0 1.742334 -0.011203 -1.196273 11 1 0 2.598522 -0.033557 0.396391 12 1 0 1.035448 -1.790616 -0.844487 13 1 0 0.955853 -1.718370 0.977846 14 1 0 -1.413486 -1.389944 -0.981940 15 1 0 -1.515869 -1.465380 0.841164 16 1 0 0.834401 1.472755 1.386951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348536 0.000000 3 C 2.391526 1.457895 0.000000 4 C 3.297469 2.393479 1.346189 0.000000 5 C 2.987704 2.972049 2.684103 2.200001 0.000000 6 C 2.132794 2.663195 2.995012 3.052176 1.356120 7 H 2.144722 1.086632 2.193934 2.809664 3.577912 8 H 1.086688 2.139693 2.663531 3.627584 3.131199 9 H 1.083479 2.133775 3.402655 4.223922 3.684206 10 H 3.622304 2.667310 2.140456 1.085435 2.352110 11 H 4.216873 3.403281 2.133168 1.082426 2.649116 12 H 3.703641 3.423497 3.141131 2.262913 1.083139 13 H 3.558898 3.557411 2.885185 2.390168 1.081926 14 H 2.350002 2.877505 3.585934 3.624373 2.131739 15 H 2.241578 3.161139 3.479009 3.782708 2.129195 16 H 2.807765 2.193051 1.087204 2.142410 3.328859 6 7 8 9 10 6 C 0.000000 7 H 3.302425 0.000000 8 H 2.321176 3.113590 0.000000 9 H 2.571109 2.523284 1.809994 0.000000 10 H 3.171567 2.705375 4.187078 4.360442 0.000000 11 H 3.751530 3.869904 4.356496 5.194651 1.808352 12 H 2.131375 3.743174 4.058850 4.301375 1.946728 13 H 2.134769 4.315977 3.401899 4.387492 2.873981 14 H 1.083688 3.199564 2.871526 2.362135 3.450517 15 H 1.084799 3.967742 1.956540 2.612793 4.108731 16 H 3.600848 3.050012 2.695846 3.865901 3.114405 11 12 13 14 15 11 H 0.000000 12 H 2.658991 0.000000 13 H 2.423849 1.825501 0.000000 14 H 4.453739 2.485299 3.092312 0.000000 15 H 4.379059 3.075129 2.488392 1.827534 0.000000 16 H 2.522362 3.958450 3.219534 4.342774 3.801880 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.552490 -0.665968 -0.147846 2 6 0 -0.456353 -1.254398 0.372522 3 6 0 0.789619 -1.096688 -0.367843 4 6 0 1.706078 -0.254105 0.144386 5 6 0 0.453355 1.545438 -0.035426 6 6 0 -0.887030 1.352041 0.035480 7 1 0 -0.407454 -1.619132 1.394944 8 1 0 -1.654084 -0.451432 -1.208291 9 1 0 -2.494739 -0.623676 0.385356 10 1 0 1.742334 0.011204 1.196273 11 1 0 2.598522 0.033559 -0.396391 12 1 0 1.035447 1.790617 0.844487 13 1 0 0.955852 1.718371 -0.977846 14 1 0 -1.413487 1.389943 0.981940 15 1 0 -1.515870 1.465379 -0.841164 16 1 0 0.834402 -1.472754 -1.386951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2181322 3.9996385 2.3232884 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.933781475061 -1.258497420244 -0.279388244438 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.862381884775 -2.370469263469 0.703964763880 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 1.492163735003 -2.072440631895 -0.695122324494 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.224020920792 -0.480188184225 0.272850202828 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 0.856716801824 2.920455317147 -0.066945232579 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.676243479413 2.554987891698 0.067047688600 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 -0.769975635916 -3.059716563673 2.636062336117 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 -3.125766623954 -0.853083282418 -2.283338873426 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 -4.714374095582 -1.178576603874 0.728217509069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.292534445443 0.021173219117 2.260628555571 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 4.910495251180 0.063417402841 -0.749070226136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.956710909235 3.383775437896 1.595849358187 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 31 - 31 1.806298262805 3.247250167890 -1.847860934733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.671103085300 2.626611525594 1.855597884331 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 33 - 33 -2.864579025722 2.769164757187 -1.589569387438 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 34 - 34 1.576791887586 -2.783102314625 -2.620957344327 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6640627515 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.123410555617 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0059 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=9.24D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.07D-03 Max=2.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.79D-04 Max=4.04D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.11D-05 Max=6.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.01D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.06D-07 Max=6.42D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.11D-07 Max=8.04D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.34D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=9.33D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.06115 -0.95540 -0.94985 -0.77468 -0.75597 Alpha occ. eigenvalues -- -0.69630 -0.58138 -0.57969 -0.56468 -0.53084 Alpha occ. eigenvalues -- -0.50442 -0.47303 -0.44692 -0.42739 -0.42004 Alpha occ. eigenvalues -- -0.35027 -0.31833 Alpha virt. eigenvalues -- 0.02948 0.03468 0.08255 0.16996 0.20432 Alpha virt. eigenvalues -- 0.21200 0.21239 0.21682 0.21894 0.22062 Alpha virt. eigenvalues -- 0.23324 0.23388 0.23622 0.24250 0.24367 Alpha virt. eigenvalues -- 0.24889 0.25000 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06115 -0.95540 -0.94985 -0.77468 -0.75597 1 1 C 1S 0.34913 0.09227 0.48009 0.37316 -0.05098 2 1PX 0.12274 -0.05133 0.06640 -0.20683 -0.07282 3 1PY -0.01779 0.07616 -0.07506 0.06599 0.15260 4 1PZ 0.02942 -0.01064 0.04754 -0.04744 -0.11837 5 2 C 1S 0.43186 -0.15777 0.36015 -0.28225 -0.21859 6 1PX 0.01955 -0.13134 -0.20110 -0.25219 0.13352 7 1PY 0.08751 0.02687 0.04369 0.08561 0.02492 8 1PZ -0.07960 0.02629 -0.04552 -0.00277 -0.10724 9 3 C 1S 0.42792 -0.37343 -0.14527 -0.24066 0.26651 10 1PX -0.04456 -0.04889 -0.21335 0.24505 0.09074 11 1PY 0.07677 -0.02837 -0.10797 0.14806 -0.02263 12 1PZ 0.07770 -0.05142 -0.01357 -0.01160 -0.10912 13 4 C 1S 0.33630 -0.28973 -0.40214 0.38477 -0.02175 14 1PX -0.11403 0.05800 0.01354 0.17476 -0.06416 15 1PY -0.05012 0.11864 0.00304 0.08870 -0.18095 16 1PZ -0.02848 0.04201 0.02569 0.02752 -0.12762 17 5 C 1S 0.27036 0.42755 -0.31039 -0.14034 -0.35208 18 1PX -0.05478 -0.17830 -0.01666 0.08995 -0.26068 19 1PY -0.05347 0.02159 0.00946 -0.03995 -0.05160 20 1PZ 0.00654 0.00613 -0.00941 0.00649 -0.02353 21 6 C 1S 0.27706 0.51741 -0.10393 -0.06554 0.36628 22 1PX 0.06336 0.10160 -0.13249 -0.12847 -0.24795 23 1PY -0.03864 0.03900 -0.06736 -0.07040 -0.00496 24 1PZ -0.00650 -0.01090 -0.00176 -0.01006 -0.02215 25 7 H 1S 0.15294 -0.06810 0.13110 -0.15384 -0.16200 26 8 H 1S 0.14941 0.06685 0.18639 0.22008 0.07839 27 9 H 1S 0.12212 0.06608 0.20402 0.26671 -0.01047 28 10 H 1S 0.14379 -0.09076 -0.17912 0.20912 -0.12338 29 11 H 1S 0.11605 -0.10432 -0.18848 0.26806 -0.03836 30 12 H 1S 0.11822 0.15280 -0.16299 -0.02476 -0.27532 31 13 H 1S 0.11360 0.15450 -0.14980 -0.04208 -0.22912 32 14 H 1S 0.11743 0.21466 -0.01196 0.00557 0.22939 33 15 H 1S 0.12111 0.22317 -0.00328 0.02864 0.27252 34 16 H 1S 0.15199 -0.14310 -0.04494 -0.12724 0.19005 6 7 8 9 10 O O O O O Eigenvalues -- -0.69630 -0.58138 -0.57969 -0.56468 -0.53084 1 1 C 1S -0.19114 0.03749 0.04785 -0.05625 0.05240 2 1PX 0.08823 -0.18909 0.01787 0.43137 0.26401 3 1PY -0.00508 -0.06776 0.10488 -0.14329 -0.06412 4 1PZ 0.21267 0.29907 -0.22968 -0.05279 0.15893 5 2 C 1S 0.23363 -0.04709 -0.09685 0.08440 -0.04685 6 1PX 0.02090 -0.14920 0.20097 -0.19614 -0.24753 7 1PY -0.04282 -0.05604 0.12028 0.07484 0.27817 8 1PZ 0.29674 0.14545 -0.24813 -0.29487 -0.10954 9 3 C 1S -0.22572 0.10042 0.02960 -0.08677 -0.04341 10 1PX 0.00303 0.19140 -0.19176 -0.17466 0.18054 11 1PY 0.04516 -0.05851 0.03670 -0.11508 0.33675 12 1PZ 0.29397 -0.22033 0.19375 -0.28638 0.12392 13 4 C 1S 0.18211 -0.05472 -0.02905 0.05940 0.04867 14 1PX 0.08025 0.00760 -0.21274 0.37553 -0.25039 15 1PY 0.03262 -0.09163 0.03344 0.24888 -0.14600 16 1PZ 0.20590 -0.18118 0.33271 -0.05238 -0.16172 17 5 C 1S -0.22414 0.03922 -0.01427 -0.06230 0.00560 18 1PX -0.14748 0.00420 0.05983 -0.04620 -0.31811 19 1PY -0.04651 0.05428 -0.04216 -0.01535 -0.16703 20 1PZ 0.10349 0.34832 0.38071 0.11742 -0.03471 21 6 C 1S 0.22629 0.00262 -0.03767 0.06393 0.00542 22 1PX -0.14949 0.04389 0.00287 -0.01066 0.35305 23 1PY 0.01212 0.03733 -0.06861 0.00367 -0.07722 24 1PZ 0.10603 0.43995 0.27598 0.11494 0.02546 25 7 H 1S 0.28939 0.07410 -0.22435 -0.16742 -0.18157 26 8 H 1S -0.21928 -0.18715 0.16791 -0.04603 -0.12350 27 9 H 1S -0.07336 0.23054 -0.05404 -0.30929 -0.09062 28 10 H 1S 0.21027 -0.13813 0.21201 0.05036 -0.13220 29 11 H 1S 0.06964 0.01520 -0.24087 0.30697 -0.09944 30 12 H 1S -0.09741 0.20207 0.22631 0.02201 -0.18165 31 13 H 1S -0.20915 -0.16822 -0.22112 -0.10586 -0.10245 32 14 H 1S 0.20973 0.25068 0.13145 0.09152 -0.10797 33 15 H 1S 0.09609 -0.25889 -0.15714 -0.03519 -0.17872 34 16 H 1S -0.28372 0.20588 -0.11866 0.15943 -0.19251 11 12 13 14 15 O O O O O Eigenvalues -- -0.50442 -0.47303 -0.44692 -0.42739 -0.42004 1 1 C 1S 0.03759 -0.00257 0.00933 0.04155 0.00655 2 1PX -0.21661 -0.07236 0.19763 -0.03030 0.13670 3 1PY -0.07039 -0.08933 -0.17945 -0.35256 0.02498 4 1PZ -0.18125 0.44319 -0.12560 -0.06034 -0.24370 5 2 C 1S 0.00333 -0.07586 -0.01291 0.02989 -0.04081 6 1PX 0.09403 -0.11086 -0.33836 -0.06738 -0.17615 7 1PY -0.22899 0.09521 -0.09662 -0.18264 -0.06985 8 1PZ 0.05481 -0.18166 0.11170 -0.30276 0.22413 9 3 C 1S 0.00590 0.07642 -0.01338 0.02589 -0.04029 10 1PX -0.02345 -0.09001 0.34403 0.10357 0.19208 11 1PY -0.23575 -0.12635 -0.01182 -0.14509 -0.02934 12 1PZ -0.03612 -0.17680 -0.12111 0.29913 -0.22034 13 4 C 1S 0.03473 0.00474 0.01105 0.04680 0.00675 14 1PX 0.20852 -0.08354 -0.15190 0.10390 -0.12924 15 1PY -0.02023 0.07570 -0.21140 -0.31157 -0.01657 16 1PZ 0.16723 0.44351 0.14211 0.05248 0.24257 17 5 C 1S 0.01650 -0.02331 0.00036 0.00911 -0.00085 18 1PX -0.48896 -0.03538 0.04654 -0.04892 0.01340 19 1PY -0.05931 -0.02511 0.16862 0.37800 -0.11108 20 1PZ 0.09754 -0.15044 0.30258 -0.18700 -0.33461 21 6 C 1S 0.01120 0.02310 0.00347 0.00701 0.00231 22 1PX 0.48917 -0.01350 -0.09526 -0.05990 0.01846 23 1PY 0.07743 0.01824 0.16002 0.38762 -0.11810 24 1PZ -0.08409 -0.13564 -0.30065 0.19525 0.33549 25 7 H 1S 0.10610 -0.20641 0.09358 -0.17590 0.17795 26 8 H 1S 0.14712 -0.33296 0.08062 -0.00985 0.18653 27 9 H 1S 0.08535 0.21132 -0.19791 0.01383 -0.19482 28 10 H 1S 0.13145 0.33361 0.09199 -0.01798 0.18307 29 11 H 1S 0.07484 -0.20430 -0.20543 0.01170 -0.19023 30 12 H 1S -0.13020 -0.09568 0.24860 -0.08788 -0.22871 31 13 H 1S -0.23328 0.05899 -0.18400 0.16018 0.23033 32 14 H 1S -0.22669 -0.05891 -0.17966 0.16875 0.23204 33 15 H 1S -0.13945 0.07566 0.25392 -0.08081 -0.23146 34 16 H 1S 0.09430 0.20533 0.10123 -0.17834 0.17730 16 17 18 19 20 O O V V V Eigenvalues -- -0.35027 -0.31833 0.02948 0.03468 0.08255 1 1 C 1S 0.07719 0.03815 -0.02262 -0.09296 0.01082 2 1PX 0.21412 0.03938 -0.10807 -0.14141 0.07682 3 1PY 0.43183 0.24763 -0.43756 -0.27092 0.41117 4 1PZ 0.13079 0.00018 -0.11276 -0.09255 0.07782 5 2 C 1S -0.02430 -0.00682 -0.03899 0.01145 0.06057 6 1PX 0.07070 0.09370 0.10708 0.05635 -0.07500 7 1PY 0.34607 0.38263 0.54668 0.09027 -0.28540 8 1PZ 0.09407 0.20477 0.22223 0.02312 -0.15737 9 3 C 1S 0.02549 0.00033 0.02284 -0.03369 -0.05806 10 1PX 0.19334 -0.14729 0.01892 -0.26159 -0.12934 11 1PY -0.39029 0.26663 -0.12037 0.50535 0.23445 12 1PZ 0.14989 -0.17754 0.06070 -0.22764 -0.14953 13 4 C 1S -0.07448 0.01618 -0.07405 -0.05019 0.00301 14 1PX 0.34342 -0.04312 0.10790 0.29669 0.15206 15 1PY -0.42171 0.15764 -0.05938 -0.47872 -0.33291 16 1PZ 0.13696 0.02060 0.04176 0.15509 0.07006 17 5 C 1S 0.05108 -0.06054 0.03740 0.00411 0.06046 18 1PX 0.02793 -0.16743 0.12248 -0.01329 0.11030 19 1PY 0.12200 0.51720 -0.47562 0.15041 -0.45174 20 1PZ -0.00133 -0.03500 0.01229 0.00076 0.01742 21 6 C 1S -0.03872 -0.07783 -0.01981 0.03744 -0.07219 22 1PX 0.04720 0.03376 -0.02845 -0.00610 -0.01230 23 1PY -0.19082 0.50074 0.34989 -0.34807 0.48629 24 1PZ -0.01418 0.04062 0.01078 -0.01510 0.02479 25 7 H 1S -0.04403 0.07264 -0.00581 0.05916 0.03528 26 8 H 1S -0.00391 0.07254 0.05316 -0.02393 0.00031 27 9 H 1S -0.04725 0.00231 0.00392 0.02746 0.02755 28 10 H 1S -0.01394 0.06611 -0.03992 0.03379 0.00095 29 11 H 1S 0.04721 0.00684 0.02538 0.00802 -0.02753 30 12 H 1S 0.06007 -0.04513 -0.01369 0.05797 -0.01225 31 13 H 1S 0.05295 -0.00940 -0.00053 0.03518 -0.00420 32 14 H 1S -0.05446 -0.01987 0.03920 0.01446 0.00077 33 15 H 1S -0.04940 -0.05566 0.06717 0.01246 0.00737 34 16 H 1S 0.02181 0.07887 0.05574 0.01572 -0.03770 21 22 23 24 25 V V V V V Eigenvalues -- 0.16996 0.20432 0.21200 0.21239 0.21682 1 1 C 1S 0.03590 0.02288 -0.02216 -0.10039 -0.11131 2 1PX 0.17889 0.14487 0.01336 -0.12412 0.03529 3 1PY -0.07244 -0.09316 -0.10858 0.04258 0.01281 4 1PZ -0.06569 0.30264 0.37141 -0.03650 -0.02433 5 2 C 1S 0.20898 0.04698 0.03528 0.11151 0.01647 6 1PX 0.53829 0.19164 0.12398 -0.04969 -0.04070 7 1PY 0.01944 -0.21941 -0.09363 0.10198 0.02855 8 1PZ -0.24977 0.22551 0.22086 -0.11005 -0.02382 9 3 C 1S -0.21165 -0.05506 0.06660 -0.09166 -0.05504 10 1PX 0.52354 0.12298 -0.09730 -0.02184 -0.05904 11 1PY 0.11215 0.25541 -0.11580 -0.11736 -0.06045 12 1PZ -0.25250 0.22127 -0.22090 -0.12869 -0.03559 13 4 C 1S -0.03552 -0.02101 -0.03380 0.09566 0.10701 14 1PX 0.14983 0.10881 0.02798 -0.08529 -0.03648 15 1PY 0.11175 0.12430 -0.10526 -0.06946 -0.03917 16 1PZ -0.06822 0.28620 -0.35722 -0.07642 -0.01181 17 5 C 1S -0.00918 0.02235 -0.04549 -0.00739 -0.08870 18 1PX 0.00491 0.06638 -0.03585 0.10135 0.54131 19 1PY -0.01029 0.01984 -0.01676 0.05953 0.14329 20 1PZ -0.01556 0.10721 -0.06478 0.37727 -0.12387 21 6 C 1S 0.00769 -0.02434 -0.04239 -0.00092 0.07038 22 1PX 0.00275 0.07083 0.03749 0.12390 0.57195 23 1PY 0.01130 -0.00290 -0.00510 -0.03875 0.01043 24 1PZ -0.01577 0.10986 0.01409 0.40224 -0.13624 25 7 H 1S 0.06046 -0.34125 -0.27210 0.04902 0.01714 26 8 H 1S -0.09220 0.30777 0.40570 -0.00279 0.04555 27 9 H 1S 0.22379 -0.04782 -0.16224 -0.00227 0.11646 28 10 H 1S 0.09330 -0.29438 0.39978 0.04762 -0.04869 29 11 H 1S -0.22114 0.04715 -0.15880 -0.03507 -0.04185 30 12 H 1S 0.01304 -0.13789 0.08779 -0.39207 -0.13585 31 13 H 1S -0.00850 0.05076 -0.00562 0.30474 -0.31110 32 14 H 1S 0.01020 -0.05186 0.03790 -0.31400 0.33494 33 15 H 1S -0.01162 0.14258 0.04196 0.41782 0.14623 34 16 H 1S -0.06050 0.34185 -0.29416 -0.08446 -0.00596 26 27 28 29 30 V V V V V Eigenvalues -- 0.21894 0.22062 0.23324 0.23388 0.23622 1 1 C 1S 0.07820 0.21045 -0.39299 -0.26974 0.23237 2 1PX 0.47790 0.21539 0.28327 -0.09134 -0.02569 3 1PY -0.15308 -0.09104 0.04444 0.05948 0.04342 4 1PZ -0.00713 0.08474 -0.24024 0.04676 -0.19692 5 2 C 1S -0.29624 -0.44114 0.05441 0.18642 0.08160 6 1PX 0.24639 0.02092 -0.26563 -0.09719 0.02543 7 1PY -0.11333 -0.09203 -0.01150 0.06780 -0.10354 8 1PZ 0.12486 -0.00518 0.15448 -0.14385 0.18332 9 3 C 1S -0.19879 0.49100 0.15665 0.14568 -0.02777 10 1PX -0.21507 0.04304 -0.05099 0.26058 0.04206 11 1PY -0.15338 0.12675 0.04547 0.07180 0.12652 12 1PZ -0.12085 0.02087 0.17945 -0.10013 0.17187 13 4 C 1S 0.03338 -0.21491 -0.02406 -0.42501 -0.32721 14 1PX -0.37770 0.26496 0.21601 -0.21185 -0.03099 15 1PY -0.23808 0.19677 0.09517 0.01545 -0.04704 16 1PZ 0.01788 0.09898 -0.13817 0.23253 -0.16985 17 5 C 1S 0.00107 -0.04151 -0.03866 -0.07183 -0.30375 18 1PX -0.03262 0.11283 -0.11238 -0.07942 0.18225 19 1PY 0.00102 0.00933 -0.02492 -0.02708 -0.01404 20 1PZ 0.05490 0.07263 0.01139 -0.05258 0.01677 21 6 C 1S -0.00426 0.04293 -0.08480 -0.13726 0.28084 22 1PX -0.04233 0.11084 -0.01768 0.08118 0.19005 23 1PY 0.00957 0.02099 -0.02135 -0.01805 0.06649 24 1PZ 0.00410 0.08013 0.05015 0.01326 0.03958 25 7 H 1S 0.06581 0.31127 -0.16302 -0.00034 -0.23677 26 8 H 1S -0.01367 -0.04864 0.06137 0.20058 -0.32301 27 9 H 1S 0.33746 -0.02279 0.57755 0.08583 -0.07284 28 10 H 1S 0.00720 0.02678 0.11328 0.07988 0.36404 29 11 H 1S 0.33342 -0.03893 -0.22194 0.53692 0.16005 30 12 H 1S -0.02684 -0.09601 0.06767 0.11491 0.09241 31 13 H 1S 0.05613 0.04946 0.08794 0.03190 0.15491 32 14 H 1S -0.02890 -0.05585 -0.00072 0.11555 -0.14960 33 15 H 1S -0.01075 0.10090 0.07513 0.12767 -0.05746 34 16 H 1S -0.00106 -0.31337 0.04481 -0.18034 0.19202 31 32 33 34 V V V V Eigenvalues -- 0.24250 0.24367 0.24889 0.25000 1 1 C 1S -0.01188 0.20572 -0.03062 0.17714 2 1PX 0.00087 0.00811 -0.02035 -0.00715 3 1PY -0.02681 0.02640 -0.00036 0.01864 4 1PZ 0.17286 -0.16479 0.05181 -0.10540 5 2 C 1S -0.22742 0.03855 -0.01964 0.03673 6 1PX 0.01993 0.03350 -0.01189 0.05483 7 1PY 0.04900 -0.07279 0.01285 -0.05012 8 1PZ -0.27990 0.16072 -0.05163 0.13601 9 3 C 1S -0.21958 0.03867 -0.01895 0.03372 10 1PX -0.03091 0.01152 0.00989 -0.04332 11 1PY 0.07023 0.04429 0.02019 -0.07171 12 1PZ 0.31551 0.03073 0.05675 -0.14916 13 4 C 1S -0.08225 -0.14591 -0.04633 0.20779 14 1PX 0.01472 0.01037 0.01858 -0.00106 15 1PY -0.03822 -0.01392 0.00108 0.02479 16 1PZ -0.22289 -0.08151 -0.05975 0.12803 17 5 C 1S -0.09669 0.43860 -0.07400 -0.34286 18 1PX -0.14575 -0.09451 -0.03562 -0.22931 19 1PY -0.03448 0.03042 -0.00427 -0.07476 20 1PZ -0.11037 0.02197 0.48660 -0.02085 21 6 C 1S -0.23169 -0.43696 -0.07883 -0.26311 22 1PX 0.11579 -0.08333 0.03144 0.23853 23 1PY -0.01921 -0.06252 0.00881 -0.00689 24 1PZ 0.11219 0.00268 -0.46762 0.01592 25 7 H 1S 0.37033 -0.17055 0.05067 -0.13261 26 8 H 1S 0.12513 -0.29047 0.06832 -0.21716 27 9 H 1S -0.07302 -0.06779 -0.02576 -0.07757 28 10 H 1S 0.22084 0.18918 0.08857 -0.26245 29 11 H 1S -0.05030 0.06551 -0.01781 -0.08757 30 12 H 1S 0.19814 -0.29099 -0.28001 0.36017 31 13 H 1S 0.03352 -0.25520 0.42495 0.30291 32 14 H 1S 0.11133 0.26898 0.40909 0.24867 33 15 H 1S 0.28143 0.27968 -0.25988 0.29599 34 16 H 1S 0.39900 0.01532 0.05504 -0.14265 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11915 2 1PX -0.05091 1.05610 3 1PY 0.02796 0.00444 0.99502 4 1PZ -0.02363 -0.03613 -0.01349 1.12030 5 2 C 1S 0.31145 0.40280 -0.26169 0.17815 1.10636 6 1PX -0.39785 -0.32103 0.44126 -0.18834 0.00425 7 1PY 0.26080 0.43240 0.65305 0.30666 -0.05284 8 1PZ -0.17510 -0.15254 0.39634 0.08262 0.05341 9 3 C 1S -0.00914 -0.01025 0.01684 0.01702 0.26328 10 1PX -0.00309 -0.00629 -0.02659 -0.00021 -0.39285 11 1PY 0.01795 0.02979 -0.01743 -0.02104 -0.08071 12 1PZ -0.00345 -0.03107 -0.00997 0.00242 0.24916 13 4 C 1S 0.00303 -0.01133 -0.07405 -0.01594 -0.00924 14 1PX 0.03205 0.06412 0.12798 0.03791 0.00584 15 1PY -0.07001 -0.09476 -0.05969 -0.03679 0.01850 16 1PZ 0.01777 0.02843 0.04605 0.01604 -0.01740 17 5 C 1S 0.00105 -0.00242 -0.00339 0.00292 -0.00593 18 1PX -0.00722 0.01084 0.01194 0.00904 -0.00094 19 1PY 0.04029 0.01396 0.03458 -0.00862 0.01105 20 1PZ 0.00100 -0.00079 -0.00059 -0.00105 0.00076 21 6 C 1S -0.00417 0.04113 0.07436 0.02843 0.00077 22 1PX 0.00427 -0.00495 -0.03718 -0.02021 -0.00135 23 1PY -0.10527 -0.11561 -0.27172 -0.05863 -0.00012 24 1PZ 0.00541 -0.00429 -0.01734 -0.02169 -0.00421 25 7 H 1S -0.00768 -0.00904 0.02519 -0.01563 0.57186 26 8 H 1S 0.55082 -0.04279 0.18035 -0.79052 0.00295 27 9 H 1S 0.55206 -0.69521 0.02763 0.42473 -0.01102 28 10 H 1S 0.00402 0.00437 -0.00713 -0.00092 -0.01757 29 11 H 1S 0.00043 0.00311 0.02955 0.00716 0.05237 30 12 H 1S 0.00725 0.01306 0.02058 0.00886 0.00152 31 13 H 1S 0.00582 0.01129 0.01650 0.00331 0.00065 32 14 H 1S 0.00754 0.00238 0.02280 0.00852 0.00228 33 15 H 1S 0.00250 0.00528 0.04144 0.00340 0.00531 34 16 H 1S 0.00148 0.01900 0.05605 0.01698 -0.01163 6 7 8 9 10 6 1PX 0.97459 7 1PY 0.00954 0.99180 8 1PZ 0.00873 -0.00899 1.06300 9 3 C 1S 0.40144 0.02078 -0.24802 1.10589 10 1PX -0.45653 -0.09258 0.32565 0.00754 0.97680 11 1PY -0.09797 0.28554 0.11370 -0.05094 -0.00905 12 1PZ 0.34522 -0.02990 -0.12560 -0.05373 0.00409 13 4 C 1S -0.00219 0.01813 0.00311 0.31373 0.32655 14 1PX -0.00566 -0.02817 -0.03306 -0.32685 -0.04577 15 1PY 0.02960 -0.01499 0.00308 -0.35239 -0.62371 16 1PZ -0.00579 0.02067 0.00243 -0.17486 -0.09697 17 5 C 1S -0.00230 -0.01949 -0.00575 0.00040 0.01960 18 1PX -0.01250 -0.06015 -0.02082 0.00077 0.02171 19 1PY 0.03110 0.22322 0.07121 -0.00031 0.00516 20 1PZ 0.00070 -0.00189 -0.00108 0.00375 0.00937 21 6 C 1S -0.01382 -0.03254 -0.01952 -0.00605 0.00786 22 1PX 0.01290 0.04362 0.01727 -0.00172 -0.00407 23 1PY 0.00655 -0.02387 0.00178 0.01226 -0.07870 24 1PZ 0.00768 0.00853 0.00504 -0.00050 -0.00093 25 7 H 1S 0.03163 -0.25446 0.75417 -0.01131 0.03145 26 8 H 1S 0.01220 -0.02385 0.00468 -0.01731 0.01206 27 9 H 1S 0.00431 -0.01074 0.00354 0.05231 -0.06088 28 10 H 1S -0.01916 0.02424 0.02377 0.00283 -0.00683 29 11 H 1S 0.06446 -0.00603 -0.03815 -0.01127 -0.00231 30 12 H 1S -0.00215 0.00354 -0.00174 0.00360 0.02351 31 13 H 1S -0.00047 -0.00041 -0.00114 0.00191 0.01424 32 14 H 1S -0.00809 -0.03701 -0.01383 0.00056 0.00037 33 15 H 1S -0.01368 -0.05604 -0.01922 0.00139 0.00106 34 16 H 1S -0.02856 -0.01571 0.01309 0.57143 0.03379 11 12 13 14 15 11 1PY 0.98251 12 1PZ 0.01423 1.06005 13 4 C 1S 0.34464 0.17685 1.11916 14 1PX -0.62063 -0.04122 0.04284 1.05501 15 1PY 0.37990 -0.42445 0.03972 0.00859 1.00382 16 1PZ -0.35069 0.09243 0.02351 -0.03861 0.00462 17 5 C 1S -0.02576 0.01864 -0.00870 -0.05017 0.04741 18 1PX -0.02859 0.01654 0.01908 -0.06036 0.08532 19 1PY -0.03585 0.00154 -0.09129 0.16571 -0.19692 20 1PZ -0.00706 0.00513 -0.00846 -0.00663 0.01042 21 6 C 1S -0.01870 0.00567 0.00121 0.00253 -0.00256 22 1PX 0.00003 -0.00173 -0.00365 0.01879 -0.01612 23 1PY 0.19014 -0.06448 0.03726 -0.02186 0.02892 24 1PZ 0.00449 -0.00173 -0.00038 -0.00111 0.00077 25 7 H 1S -0.00832 -0.01241 0.00065 -0.03275 0.04926 26 8 H 1S 0.02886 -0.02400 0.00453 -0.00332 -0.00726 27 9 H 1S -0.02046 0.03796 0.00041 -0.01130 0.02828 28 10 H 1S -0.02434 -0.00517 0.55150 -0.00898 0.20562 29 11 H 1S -0.00948 -0.00438 0.55297 0.66038 0.20564 30 12 H 1S -0.04578 0.01677 0.00300 -0.01618 0.03753 31 13 H 1S -0.02804 0.01163 0.00768 -0.00791 0.02052 32 14 H 1S 0.00053 0.00106 0.00633 -0.01606 0.01372 33 15 H 1S 0.00449 0.00180 0.00736 -0.01940 0.01700 34 16 H 1S -0.26225 -0.75174 -0.00793 0.00245 0.02679 16 17 18 19 20 16 1PZ 1.12146 17 5 C 1S -0.02758 1.11791 18 1PX -0.03553 0.06125 1.02736 19 1PY 0.05140 0.01384 0.00352 1.02577 20 1PZ -0.02391 -0.00387 0.00444 -0.00016 1.12919 21 6 C 1S -0.00274 0.31407 -0.48373 -0.14966 0.02716 22 1PX 0.00726 0.50602 -0.60002 -0.16064 0.03878 23 1PY 0.00913 0.00462 -0.26173 0.87962 -0.01097 24 1PZ -0.00078 -0.02829 0.03236 0.03291 0.10664 25 7 H 1S -0.01772 -0.00195 -0.00590 -0.00075 -0.00054 26 8 H 1S 0.00095 -0.00079 -0.01302 0.04502 -0.00026 27 9 H 1S -0.00774 0.00673 -0.01377 0.00671 -0.00107 28 10 H 1S 0.78504 -0.00060 0.00632 -0.02708 0.00295 29 11 H 1S -0.43003 -0.00381 0.00091 0.00315 0.00375 30 12 H 1S -0.00300 0.55560 0.42630 0.14963 0.67259 31 13 H 1S -0.00843 0.55708 0.36156 0.11179 -0.71829 32 14 H 1S -0.00377 -0.00468 0.01106 0.01369 -0.01129 33 15 H 1S -0.00993 -0.00543 0.01021 0.02227 0.00879 34 16 H 1S 0.01563 -0.00295 -0.00745 0.01076 -0.00402 21 22 23 24 25 21 6 C 1S 1.11754 22 1PX -0.06218 1.02951 23 1PY -0.00556 -0.00415 1.01607 24 1PZ 0.00388 0.00410 0.00001 1.12792 25 7 H 1S -0.00265 0.00467 0.00863 0.00405 0.85628 26 8 H 1S -0.00010 0.00174 -0.02792 -0.00289 0.08712 27 9 H 1S -0.00454 -0.00169 0.00003 -0.00336 -0.02026 28 10 H 1S -0.00095 0.00062 0.04051 0.00058 0.01197 29 11 H 1S 0.00558 0.01033 0.00564 0.00095 0.00099 30 12 H 1S -0.00570 -0.01591 0.01452 -0.00851 -0.00388 31 13 H 1S -0.00499 -0.01477 0.00670 0.01141 -0.00120 32 14 H 1S 0.55557 -0.37575 0.01147 0.72036 0.00335 33 15 H 1S 0.55456 -0.45288 0.05122 -0.67016 0.00213 34 16 H 1S -0.00207 0.00615 -0.00013 0.00045 0.05741 26 27 28 29 30 26 8 H 1S 0.84791 27 9 H 1S -0.00404 0.85794 28 10 H 1S 0.00516 -0.00366 0.84729 29 11 H 1S -0.00401 0.01016 -0.00333 0.85713 30 12 H 1S 0.00175 -0.00283 0.03110 0.00552 0.85782 31 13 H 1S 0.00321 -0.00195 -0.00156 0.01085 -0.01193 32 14 H 1S -0.00132 0.01073 0.00309 -0.00225 -0.02570 33 15 H 1S 0.02659 0.00501 0.00196 -0.00299 0.08259 34 16 H 1S 0.01198 0.00078 0.08769 -0.02051 0.00247 31 32 33 34 31 13 H 1S 0.85895 32 14 H 1S 0.08404 0.85925 33 15 H 1S -0.02550 -0.01300 0.85798 34 16 H 1S 0.00333 -0.00186 -0.00471 0.85717 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11915 2 1PX 0.00000 1.05610 3 1PY 0.00000 0.00000 0.99502 4 1PZ 0.00000 0.00000 0.00000 1.12030 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10636 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97459 7 1PY 0.00000 0.99180 8 1PZ 0.00000 0.00000 1.06300 9 3 C 1S 0.00000 0.00000 0.00000 1.10589 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97680 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98251 12 1PZ 0.00000 1.06005 13 4 C 1S 0.00000 0.00000 1.11916 14 1PX 0.00000 0.00000 0.00000 1.05501 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00382 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.12146 17 5 C 1S 0.00000 1.11791 18 1PX 0.00000 0.00000 1.02736 19 1PY 0.00000 0.00000 0.00000 1.02577 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12919 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11754 22 1PX 0.00000 1.02951 23 1PY 0.00000 0.00000 1.01607 24 1PZ 0.00000 0.00000 0.00000 1.12792 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85628 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84791 27 9 H 1S 0.00000 0.85794 28 10 H 1S 0.00000 0.00000 0.84729 29 11 H 1S 0.00000 0.00000 0.00000 0.85713 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85782 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85895 32 14 H 1S 0.00000 0.85925 33 15 H 1S 0.00000 0.00000 0.85798 34 16 H 1S 0.00000 0.00000 0.00000 0.85717 Gross orbital populations: 1 1 1 C 1S 1.11915 2 1PX 1.05610 3 1PY 0.99502 4 1PZ 1.12030 5 2 C 1S 1.10636 6 1PX 0.97459 7 1PY 0.99180 8 1PZ 1.06300 9 3 C 1S 1.10589 10 1PX 0.97680 11 1PY 0.98251 12 1PZ 1.06005 13 4 C 1S 1.11916 14 1PX 1.05501 15 1PY 1.00382 16 1PZ 1.12146 17 5 C 1S 1.11791 18 1PX 1.02736 19 1PY 1.02577 20 1PZ 1.12919 21 6 C 1S 1.11754 22 1PX 1.02951 23 1PY 1.01607 24 1PZ 1.12792 25 7 H 1S 0.85628 26 8 H 1S 0.84791 27 9 H 1S 0.85794 28 10 H 1S 0.84729 29 11 H 1S 0.85713 30 12 H 1S 0.85782 31 13 H 1S 0.85895 32 14 H 1S 0.85925 33 15 H 1S 0.85798 34 16 H 1S 0.85717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290573 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135757 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.125248 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.299444 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.300227 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.291042 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847915 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857936 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847286 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857126 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857823 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 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.858946 0.000000 0.000000 0.000000 14 H 0.000000 0.859251 0.000000 0.000000 15 H 0.000000 0.000000 0.857982 0.000000 16 H 0.000000 0.000000 0.000000 0.857167 Mulliken charges: 1 1 C -0.290573 2 C -0.135757 3 C -0.125248 4 C -0.299444 5 C -0.300227 6 C -0.291042 7 H 0.143721 8 H 0.152085 9 H 0.142064 10 H 0.152714 11 H 0.142874 12 H 0.142177 13 H 0.141054 14 H 0.140749 15 H 0.142018 16 H 0.142833 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003577 2 C 0.007964 3 C 0.017585 4 C -0.003856 5 C -0.016996 6 C -0.008274 APT charges: 1 1 C -0.290573 2 C -0.135757 3 C -0.125248 4 C -0.299444 5 C -0.300227 6 C -0.291042 7 H 0.143721 8 H 0.152085 9 H 0.142064 10 H 0.152714 11 H 0.142874 12 H 0.142177 13 H 0.141054 14 H 0.140749 15 H 0.142018 16 H 0.142833 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003577 2 C 0.007964 3 C 0.017585 4 C -0.003856 5 C -0.016996 6 C -0.008274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0821 Y= 0.2347 Z= -0.0184 Tot= 0.2493 N-N= 1.436640627515D+02 E-N=-2.452805199006D+02 KE=-2.102013893958D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.061145 -1.075072 2 O -0.955399 -0.972825 3 O -0.949848 -0.959940 4 O -0.774683 -0.786960 5 O -0.755970 -0.778800 6 O -0.696303 -0.717284 7 O -0.581376 -0.583516 8 O -0.579692 -0.578151 9 O -0.564677 -0.542193 10 O -0.530838 -0.503476 11 O -0.504423 -0.481595 12 O -0.473027 -0.488407 13 O -0.446921 -0.454465 14 O -0.427385 -0.432739 15 O -0.420038 -0.447638 16 O -0.350271 -0.368495 17 O -0.318328 -0.338515 18 V 0.029484 -0.260452 19 V 0.034681 -0.254545 20 V 0.082552 -0.226415 21 V 0.169957 -0.177062 22 V 0.204316 -0.209372 23 V 0.211996 -0.221064 24 V 0.212388 -0.225601 25 V 0.216824 -0.171769 26 V 0.218937 -0.166560 27 V 0.220616 -0.213325 28 V 0.233240 -0.205739 29 V 0.233879 -0.215946 30 V 0.236223 -0.218712 31 V 0.242503 -0.210624 32 V 0.243669 -0.235568 33 V 0.248890 -0.198802 34 V 0.249995 -0.221919 Total kinetic energy from orbitals=-2.102013893958D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.884 3.568 34.461 3.714 0.183 25.788 Calling FoFJK, ICntrl= 100147 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 -0.011414042 0.034688958 0.003226338 2 6 0.000008681 -0.000002858 -0.000019063 3 6 0.000020511 -0.000008790 0.000020680 4 6 0.018385893 0.026492069 -0.002711110 5 6 -0.018405439 -0.026481434 0.002739837 6 6 0.011389676 -0.034693525 -0.003241393 7 1 -0.000012774 -0.000002810 0.000011121 8 1 0.000006112 0.000009536 -0.000031525 9 1 0.000000113 -0.000009814 -0.000033790 10 1 -0.000006567 0.000014101 0.000034182 11 1 -0.000006401 -0.000004286 0.000036423 12 1 -0.000039178 0.000004149 -0.000043615 13 1 -0.000047549 0.000013350 -0.000025085 14 1 0.000061793 -0.000004916 0.000015797 15 1 0.000045982 -0.000003186 0.000043024 16 1 0.000013190 -0.000010544 -0.000021820 ------------------------------------------------------------------- Cartesian Forces: Max 0.034693525 RMS 0.009981923 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033134881 RMS 0.010539289 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00336 0.00700 0.01064 0.01227 0.01561 Eigenvalues --- 0.01618 0.02100 0.02328 0.02457 0.03085 Eigenvalues --- 0.03345 0.03579 0.03709 0.06182 0.06553 Eigenvalues --- 0.06948 0.08477 0.08680 0.08742 0.08895 Eigenvalues --- 0.10259 0.10572 0.11276 0.11299 0.11823 Eigenvalues --- 0.13675 0.14611 0.18701 0.24242 0.26222 Eigenvalues --- 0.26698 0.26889 0.27176 0.27492 0.27511 Eigenvalues --- 0.27967 0.28039 0.29223 0.41922 0.64598 Eigenvalues --- 0.71608 0.73188 Eigenvectors required to have negative eigenvalues: D18 D1 D11 D19 D10 1 0.37217 -0.33816 -0.29275 -0.26169 -0.25427 A19 D24 D5 A20 D22 1 0.22433 0.21242 0.21182 0.20930 0.19627 RFO step: Lambda0=3.931039443D-02 Lambda=-3.92995492D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.03656723 RMS(Int)= 0.00177524 Iteration 2 RMS(Cart)= 0.00249366 RMS(Int)= 0.00092117 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00092116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54836 0.00415 0.00000 0.00744 0.00811 2.55647 R2 2.05354 0.00157 0.00000 -0.01271 -0.01224 2.04130 R3 2.04748 0.00002 0.00000 0.00687 0.00687 2.05435 R4 2.75502 0.00678 0.00000 -0.00936 -0.00900 2.74602 R5 2.05344 -0.00001 0.00000 0.00138 0.00138 2.05481 R6 2.54393 0.00540 0.00000 0.00678 0.00735 2.55128 R7 2.05452 -0.00002 0.00000 0.00161 0.00161 2.05612 R8 2.05118 0.00266 0.00000 -0.01030 -0.00987 2.04131 R9 2.04549 0.00001 0.00000 0.00477 0.00477 2.05026 R10 2.56270 -0.00723 0.00000 0.00601 0.00541 2.56810 R11 2.04684 0.00302 0.00000 -0.00445 -0.00511 2.04173 R12 2.04454 -0.00005 0.00000 0.00219 0.00219 2.04673 R13 2.04787 -0.00004 0.00000 0.00383 0.00383 2.05170 R14 2.04997 0.00289 0.00000 -0.00593 -0.00662 2.04335 R15 3.69733 0.03313 0.00000 0.19852 0.19840 3.89572 R16 3.67878 0.03100 0.00000 0.18138 0.18107 3.85986 A1 2.13968 0.01180 0.00000 0.03149 0.03013 2.16982 A2 2.13414 -0.00420 0.00000 -0.02726 -0.02849 2.10566 A3 1.97276 -0.00387 0.00000 -0.02734 -0.02841 1.94435 A4 2.03926 0.01015 0.00000 -0.00314 -0.00293 2.03633 A5 2.14852 -0.00776 0.00000 -0.02827 -0.02942 2.11910 A6 2.06653 -0.00254 0.00000 0.01209 0.01003 2.07656 A7 2.04463 0.01105 0.00000 -0.00142 -0.00121 2.04342 A8 2.06441 -0.00289 0.00000 0.01123 0.00940 2.07380 A9 2.14734 -0.00813 0.00000 -0.02721 -0.02820 2.11914 A10 2.14655 0.01096 0.00000 0.02323 0.02244 2.16900 A11 2.13831 -0.00465 0.00000 -0.02141 -0.02212 2.11618 A12 1.97323 -0.00358 0.00000 -0.01608 -0.01672 1.95651 A13 2.11880 0.00573 0.00000 0.01014 0.00905 2.12784 A14 2.12633 -0.00155 0.00000 -0.01903 -0.01956 2.10677 A15 2.00627 -0.00038 0.00000 -0.00836 -0.00907 1.99721 A16 2.11863 -0.00210 0.00000 -0.02494 -0.02585 2.09279 A17 2.11274 0.00800 0.00000 0.01535 0.01374 2.12648 A18 2.00481 -0.00094 0.00000 -0.01674 -0.01785 1.98696 A19 1.57450 0.02321 0.00000 -0.06393 -0.06139 1.51311 A20 1.60697 0.01997 0.00000 -0.05782 -0.05583 1.55114 A21 1.70625 0.01180 0.00000 -0.02613 -0.02597 1.68028 A22 1.66115 0.01472 0.00000 -0.02911 -0.02847 1.63268 D1 0.43962 -0.01434 0.00000 0.12027 0.11997 0.55959 D2 -2.96240 -0.01521 0.00000 0.03689 0.03849 -2.92391 D3 -3.00948 0.00027 0.00000 0.02089 0.01985 -2.98964 D4 -0.12831 -0.00061 0.00000 -0.06249 -0.06163 -0.18994 D5 -1.92937 0.01156 0.00000 -0.07060 -0.07226 -2.00163 D6 1.49401 -0.00146 0.00000 0.02160 0.02102 1.51503 D7 1.85294 -0.01118 0.00000 -0.05759 -0.05657 1.79637 D8 -1.04962 -0.01017 0.00000 0.02246 0.02346 -1.02616 D9 -1.04090 -0.00941 0.00000 0.02787 0.02889 -1.01201 D10 2.33972 -0.00841 0.00000 0.10792 0.10892 2.44864 D11 0.40637 -0.01473 0.00000 0.09907 0.09892 0.50529 D12 -2.99075 -0.00157 0.00000 0.02539 0.02448 -2.96628 D13 -2.98656 -0.01483 0.00000 0.02082 0.02238 -2.96418 D14 -0.10050 -0.00167 0.00000 -0.05286 -0.05207 -0.15257 D15 -1.85677 0.00719 0.00000 -0.06576 -0.06716 -1.92392 D16 1.51859 -0.00446 0.00000 0.00302 0.00270 1.52130 D17 -0.05131 0.00951 0.00000 0.00014 -0.00009 -0.05140 D18 2.74908 0.02680 0.00000 -0.09565 -0.09563 2.65346 D19 -2.91112 -0.00693 0.00000 0.07627 0.07587 -2.83525 D20 -0.11073 0.01036 0.00000 -0.01951 -0.01966 -0.13039 D21 1.74759 -0.01123 0.00000 0.00711 0.00700 1.75459 D22 -1.65761 0.00389 0.00000 -0.06601 -0.06640 -1.72401 D23 1.75132 -0.01269 0.00000 0.02429 0.02424 1.77556 D24 -1.71057 0.00318 0.00000 -0.06766 -0.06794 -1.77851 D25 0.52105 0.00486 0.00000 -0.01954 -0.01963 0.50142 D26 0.50742 0.00364 0.00000 -0.00828 -0.00851 0.49891 Item Value Threshold Converged? Maximum Force 0.033135 0.000450 NO RMS Force 0.010539 0.000300 NO Maximum Displacement 0.105144 0.001800 NO RMS Displacement 0.037453 0.001200 NO Predicted change in Energy= 1.378885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536376 0.670336 0.168505 2 6 0 -0.456409 1.292641 -0.357377 3 6 0 0.800144 1.131576 0.354469 4 6 0 1.693952 0.263352 -0.165150 5 6 0 0.456129 -1.549178 0.040370 6 6 0 -0.886338 -1.352280 -0.036076 7 1 0 -0.435905 1.610630 -1.397000 8 1 0 -1.690745 0.507071 1.225090 9 1 0 -2.473749 0.628538 -0.380496 10 1 0 1.776079 0.031458 -1.216976 11 1 0 2.579440 -0.031392 0.388167 12 1 0 1.041817 -1.833172 -0.821987 13 1 0 0.932035 -1.752519 0.991810 14 1 0 -1.391721 -1.433432 -0.993559 15 1 0 -1.534963 -1.507259 0.815078 16 1 0 0.860709 1.455232 1.391503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352828 0.000000 3 C 2.388860 1.453132 0.000000 4 C 3.272916 2.391744 1.350077 0.000000 5 C 2.985421 3.011124 2.720928 2.204475 0.000000 6 C 2.134334 2.698830 3.027587 3.047100 1.358981 7 H 2.132134 1.087361 2.196579 2.805157 3.584153 8 H 1.080212 2.155205 2.711552 3.667197 3.200123 9 H 1.087114 2.123965 3.392875 4.189208 3.674746 10 H 3.646928 2.704348 2.152243 1.080212 2.412799 11 H 4.180982 3.394890 2.125916 1.084952 2.633075 12 H 3.727694 3.497320 3.198778 2.291752 1.080436 13 H 3.555434 3.608474 2.956620 2.445978 1.083085 14 H 2.407729 2.951443 3.633279 3.617556 2.120603 15 H 2.271559 3.221393 3.553637 3.810748 2.136909 16 H 2.803178 2.195408 1.088054 2.130268 3.318996 6 7 8 9 10 6 C 0.000000 7 H 3.291480 0.000000 8 H 2.386377 3.109312 0.000000 9 H 2.561667 2.480039 1.790463 0.000000 10 H 3.224549 2.723797 4.267172 4.372327 0.000000 11 H 3.733140 3.869801 4.384616 5.153743 1.796057 12 H 2.136982 3.791316 4.139342 4.314410 2.042547 13 H 2.126787 4.346085 3.469746 4.376302 2.962047 14 H 1.085713 3.216001 2.962663 2.407977 3.497252 15 H 1.081294 3.977745 2.061529 2.621515 4.178504 16 H 3.601705 3.079141 2.727017 3.865491 3.109534 11 12 13 14 15 11 H 0.000000 12 H 2.659918 0.000000 13 H 2.457764 1.818906 0.000000 14 H 4.432268 2.472111 3.073003 0.000000 15 H 4.391896 3.070179 2.485451 1.815802 0.000000 16 H 2.484103 3.968115 3.233344 4.371081 3.853293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.515114 -0.716317 -0.152656 2 6 0 -0.408569 -1.298845 0.363448 3 6 0 0.834590 -1.093627 -0.360454 4 6 0 1.701539 -0.193275 0.149912 5 6 0 0.397558 1.573423 -0.045338 6 6 0 -0.936191 1.328564 0.044040 7 1 0 -0.366812 -1.614669 1.403095 8 1 0 -1.685251 -0.559940 -1.207861 9 1 0 -2.448139 -0.707539 0.405202 10 1 0 1.785254 0.042655 1.200715 11 1 0 2.570592 0.132405 -0.412049 12 1 0 0.980820 1.879266 0.811170 13 1 0 0.856820 1.792591 -1.001432 14 1 0 -1.435064 1.392654 1.006220 15 1 0 -1.597999 1.459163 -0.801034 16 1 0 0.896903 -1.416122 -1.397746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1395343 4.0091805 2.3018761 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2970387417 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.000172 -0.001962 -0.017878 Ang= 2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.124854992825 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0059 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 -0.014712610 0.036440260 -0.000185166 2 6 0.000065325 -0.007704082 -0.001046551 3 6 -0.001296001 -0.006592444 0.001566936 4 6 0.020402079 0.027338289 -0.000391512 5 6 -0.017684523 -0.024919752 0.006303271 6 6 0.010579670 -0.033630297 -0.007354193 7 1 0.001264710 0.001802089 0.000301604 8 1 0.003646753 -0.003007643 0.001886556 9 1 0.000397311 -0.001440281 -0.000138612 10 1 -0.003185302 -0.001597182 -0.001309834 11 1 -0.000427362 -0.000843736 -0.000077139 12 1 0.000634086 0.002525569 -0.001241909 13 1 0.001561021 0.002851444 -0.000299934 14 1 -0.000762626 0.003772977 0.000348739 15 1 0.000256347 0.003005623 0.002001339 16 1 -0.000738878 0.001999166 -0.000363598 ------------------------------------------------------------------- Cartesian Forces: Max 0.036440260 RMS 0.010395110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025178165 RMS 0.008478774 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00184 0.00700 0.01048 0.01200 0.01555 Eigenvalues --- 0.01617 0.02099 0.02325 0.02450 0.03082 Eigenvalues --- 0.03342 0.03571 0.03704 0.06180 0.06551 Eigenvalues --- 0.06927 0.08453 0.08665 0.08730 0.08885 Eigenvalues --- 0.10239 0.10553 0.11262 0.11287 0.11805 Eigenvalues --- 0.13671 0.14648 0.18699 0.24239 0.26221 Eigenvalues --- 0.26697 0.26881 0.27177 0.27491 0.27510 Eigenvalues --- 0.27972 0.28039 0.29223 0.41919 0.64601 Eigenvalues --- 0.71606 0.73185 Eigenvectors required to have negative eigenvalues: D18 D1 D11 D10 D19 1 0.37328 -0.33260 -0.29005 -0.25918 -0.25558 D5 D24 A19 A20 D22 1 0.21886 0.21717 0.21695 0.20933 0.20481 RFO step: Lambda0=3.909231836D-02 Lambda=-2.87469542D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.03437408 RMS(Int)= 0.00138080 Iteration 2 RMS(Cart)= 0.00193921 RMS(Int)= 0.00067004 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00067004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55647 0.00121 0.00000 0.00766 0.00814 2.56461 R2 2.04130 0.00177 0.00000 -0.00924 -0.00893 2.03238 R3 2.05435 -0.00022 0.00000 0.00560 0.00560 2.05995 R4 2.74602 0.00578 0.00000 -0.00841 -0.00809 2.73794 R5 2.05481 0.00026 0.00000 0.00166 0.00166 2.05647 R6 2.55128 0.00217 0.00000 0.00677 0.00718 2.55845 R7 2.05612 0.00021 0.00000 0.00173 0.00173 2.05786 R8 2.04131 0.00238 0.00000 -0.00831 -0.00803 2.03327 R9 2.05026 -0.00016 0.00000 0.00380 0.00380 2.05406 R10 2.56810 -0.00601 0.00000 0.00725 0.00678 2.57488 R11 2.04173 0.00258 0.00000 -0.00385 -0.00430 2.03743 R12 2.04673 -0.00011 0.00000 0.00187 0.00187 2.04860 R13 2.05170 -0.00023 0.00000 0.00305 0.00305 2.05475 R14 2.04335 0.00249 0.00000 -0.00429 -0.00477 2.03858 R15 3.89572 0.02518 0.00000 0.19560 0.19551 4.09123 R16 3.85986 0.02376 0.00000 0.18809 0.18787 4.04773 A1 2.16982 0.00778 0.00000 0.01740 0.01618 2.18600 A2 2.10566 -0.00137 0.00000 -0.02111 -0.02213 2.08352 A3 1.94435 -0.00181 0.00000 -0.02392 -0.02474 1.91961 A4 2.03633 0.00833 0.00000 -0.00496 -0.00454 2.03179 A5 2.11910 -0.00476 0.00000 -0.02121 -0.02210 2.09700 A6 2.07656 -0.00296 0.00000 0.00498 0.00348 2.08004 A7 2.04342 0.00872 0.00000 -0.00407 -0.00372 2.03969 A8 2.07380 -0.00308 0.00000 0.00490 0.00357 2.07737 A9 2.11914 -0.00493 0.00000 -0.01999 -0.02076 2.09838 A10 2.16900 0.00710 0.00000 0.01213 0.01131 2.18031 A11 2.11618 -0.00198 0.00000 -0.01563 -0.01626 2.09992 A12 1.95651 -0.00191 0.00000 -0.01380 -0.01429 1.94221 A13 2.12784 0.00463 0.00000 0.00600 0.00516 2.13300 A14 2.10677 0.00046 0.00000 -0.01608 -0.01664 2.09013 A15 1.99721 -0.00043 0.00000 -0.01059 -0.01127 1.98594 A16 2.09279 0.00057 0.00000 -0.02009 -0.02086 2.07193 A17 2.12648 0.00622 0.00000 0.00749 0.00626 2.13274 A18 1.98696 -0.00051 0.00000 -0.01744 -0.01835 1.96861 A19 1.51311 0.01841 0.00000 -0.06975 -0.06815 1.44496 A20 1.55114 0.01626 0.00000 -0.06820 -0.06702 1.48412 A21 1.68028 0.00956 0.00000 -0.02732 -0.02729 1.65299 A22 1.63268 0.01145 0.00000 -0.02934 -0.02900 1.60368 D1 0.55959 -0.01366 0.00000 0.10981 0.10949 0.66908 D2 -2.92391 -0.01216 0.00000 0.04262 0.04355 -2.88036 D3 -2.98964 0.00003 0.00000 0.01895 0.01821 -2.97143 D4 -0.18994 0.00153 0.00000 -0.04825 -0.04773 -0.23768 D5 -2.00163 0.01074 0.00000 -0.06722 -0.06839 -2.07002 D6 1.51503 -0.00171 0.00000 0.01685 0.01623 1.53125 D7 1.79637 -0.00566 0.00000 -0.02876 -0.02780 1.76857 D8 -1.02616 -0.00711 0.00000 0.03826 0.03892 -0.98724 D9 -1.01201 -0.00668 0.00000 0.04203 0.04268 -0.96933 D10 2.44864 -0.00814 0.00000 0.10905 0.10940 2.55804 D11 0.50529 -0.01349 0.00000 0.09204 0.09181 0.59710 D12 -2.96628 -0.00148 0.00000 0.02242 0.02172 -2.94456 D13 -2.96418 -0.01154 0.00000 0.02810 0.02902 -2.93516 D14 -0.15257 0.00047 0.00000 -0.04152 -0.04106 -0.19363 D15 -1.92392 0.00753 0.00000 -0.06313 -0.06419 -1.98811 D16 1.52130 -0.00332 0.00000 0.00178 0.00133 1.52263 D17 -0.05140 0.00689 0.00000 -0.01272 -0.01285 -0.06425 D18 2.65346 0.02368 0.00000 -0.09801 -0.09794 2.55552 D19 -2.83525 -0.00869 0.00000 0.05898 0.05870 -2.77655 D20 -0.13039 0.00810 0.00000 -0.02631 -0.02639 -0.15679 D21 1.75459 -0.00943 0.00000 0.00637 0.00628 1.76087 D22 -1.72401 0.00533 0.00000 -0.06249 -0.06266 -1.78666 D23 1.77556 -0.01069 0.00000 0.02161 0.02150 1.79705 D24 -1.77851 0.00529 0.00000 -0.06003 -0.06009 -1.83860 D25 0.50142 0.00498 0.00000 -0.01311 -0.01328 0.48814 D26 0.49891 0.00408 0.00000 -0.00024 -0.00060 0.49831 Item Value Threshold Converged? Maximum Force 0.025178 0.000450 NO RMS Force 0.008479 0.000300 NO Maximum Displacement 0.114593 0.001800 NO RMS Displacement 0.035008 0.001200 NO Predicted change in Energy= 4.457367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525149 0.672968 0.190759 2 6 0 -0.456655 1.315407 -0.345343 3 6 0 0.806742 1.151434 0.344669 4 6 0 1.685057 0.269724 -0.188369 5 6 0 0.459853 -1.544445 0.048283 6 6 0 -0.885159 -1.345015 -0.039813 7 1 0 -0.454272 1.586594 -1.399248 8 1 0 -1.722404 0.567711 1.242749 9 1 0 -2.459108 0.629033 -0.369654 10 1 0 1.808499 0.083139 -1.240813 11 1 0 2.565025 -0.035084 0.372195 12 1 0 1.049094 -1.869251 -0.794173 13 1 0 0.908413 -1.770873 1.008878 14 1 0 -1.368246 -1.461281 -1.006968 15 1 0 -1.550709 -1.541594 0.786109 16 1 0 0.873120 1.423135 1.397109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357134 0.000000 3 C 2.385443 1.448854 0.000000 4 C 3.257571 2.388519 1.353875 0.000000 5 C 2.979506 3.028809 2.734217 2.201894 0.000000 6 C 2.129555 2.711975 3.040167 3.038990 1.362568 7 H 2.123584 1.088239 2.195625 2.788746 3.568525 8 H 1.075487 2.164072 2.746609 3.707787 3.263464 9 H 1.090079 2.116961 3.383629 4.163661 3.663198 10 H 3.675664 2.729702 2.158362 1.075960 2.475811 11 H 4.154971 3.386626 2.121354 1.086961 2.610524 12 H 3.749626 3.551166 3.237319 2.312285 1.078163 13 H 3.544560 3.636269 2.998564 2.490102 1.084075 14 H 2.452385 2.996456 3.658385 3.604045 2.112443 15 H 2.293334 3.261839 3.606223 3.834144 2.141672 16 H 2.787422 2.194549 1.088971 2.122108 3.285826 6 7 8 9 10 6 C 0.000000 7 H 3.260069 0.000000 8 H 2.450401 3.102649 0.000000 9 H 2.546169 2.448746 1.773792 0.000000 10 H 3.276860 2.721325 4.343981 4.389692 0.000000 11 H 3.713413 3.857980 4.416251 5.121846 1.785526 12 H 2.141312 3.816947 4.215333 4.327716 2.141964 13 H 2.120851 4.350697 3.527728 4.358910 3.051004 14 H 1.087327 3.206053 3.050158 2.442451 3.540003 15 H 1.078771 3.970329 2.164986 2.621564 4.246463 16 H 3.580355 3.099726 2.737211 3.854321 3.103089 11 12 13 14 15 11 H 0.000000 12 H 2.650025 0.000000 13 H 2.482477 1.811205 0.000000 14 H 4.405309 2.460742 3.056575 0.000000 15 H 4.402291 3.060004 2.479814 1.804125 0.000000 16 H 2.457519 3.958850 3.217710 4.373004 3.877871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.492035 -0.743703 -0.157843 2 6 0 -0.378168 -1.322660 0.357832 3 6 0 0.859849 -1.088794 -0.357570 4 6 0 1.696814 -0.156947 0.156365 5 6 0 0.365583 1.583717 -0.058691 6 6 0 -0.963835 1.308132 0.056604 7 1 0 -0.339368 -1.590354 1.411918 8 1 0 -1.715841 -0.652777 -1.205849 9 1 0 -2.415660 -0.751565 0.421059 10 1 0 1.830290 0.039285 1.205826 11 1 0 2.546634 0.196010 -0.422176 12 1 0 0.951942 1.943935 0.771285 13 1 0 0.781310 1.832707 -1.028430 14 1 0 -1.433459 1.399326 1.033034 15 1 0 -1.655801 1.464141 -0.756164 16 1 0 0.920704 -1.359175 -1.410683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1179462 4.0051939 2.2953088 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1179323823 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000246 -0.002570 -0.010543 Ang= 1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.129395369806 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0062 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 -0.017355206 0.036883566 -0.003478114 2 6 0.001215546 -0.012890930 -0.001732250 3 6 -0.003274225 -0.010854226 0.002633668 4 6 0.022027482 0.027238031 0.002000712 5 6 -0.016492218 -0.023405854 0.008785842 6 6 0.009558250 -0.032047727 -0.010058671 7 1 0.001958314 0.003199437 0.000374566 8 1 0.006164115 -0.005714645 0.003960603 9 1 0.000660223 -0.002536057 -0.000257507 10 1 -0.005544598 -0.003347944 -0.002919385 11 1 -0.000728231 -0.001441224 -0.000115079 12 1 0.001401054 0.004552701 -0.002590174 13 1 0.002793652 0.004920704 -0.000271294 14 1 -0.001432787 0.006528926 0.000287474 15 1 0.000091736 0.005427928 0.003850231 16 1 -0.001043107 0.003487313 -0.000470622 ------------------------------------------------------------------- Cartesian Forces: Max 0.036883566 RMS 0.010851418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021040684 RMS 0.007064331 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00175 0.00698 0.01030 0.01177 0.01556 Eigenvalues --- 0.01616 0.02096 0.02320 0.02448 0.03074 Eigenvalues --- 0.03334 0.03557 0.03692 0.06175 0.06548 Eigenvalues --- 0.06928 0.08388 0.08626 0.08702 0.08861 Eigenvalues --- 0.10192 0.10506 0.11218 0.11254 0.11783 Eigenvalues --- 0.13661 0.14761 0.18692 0.24228 0.26219 Eigenvalues --- 0.26694 0.26854 0.27180 0.27489 0.27508 Eigenvalues --- 0.27982 0.28038 0.29222 0.41912 0.64605 Eigenvalues --- 0.71602 0.73179 Eigenvectors required to have negative eigenvalues: D18 D1 D11 D10 D19 1 -0.38142 0.32064 0.28340 0.26146 0.24602 D24 D5 A20 A19 D22 1 -0.22126 -0.21944 -0.21723 -0.21460 -0.21278 RFO step: Lambda0=3.867018158D-02 Lambda=-2.16986305D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.332 Iteration 1 RMS(Cart)= 0.03608217 RMS(Int)= 0.00119728 Iteration 2 RMS(Cart)= 0.00166983 RMS(Int)= 0.00046802 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00046802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56461 -0.00048 0.00000 0.00832 0.00862 2.57324 R2 2.03238 0.00230 0.00000 -0.00344 -0.00327 2.02911 R3 2.05995 -0.00033 0.00000 0.00405 0.00405 2.06400 R4 2.73794 0.00460 0.00000 -0.00941 -0.00914 2.72880 R5 2.05647 0.00044 0.00000 0.00190 0.00190 2.05837 R6 2.55845 0.00026 0.00000 0.00730 0.00760 2.56605 R7 2.05786 0.00035 0.00000 0.00191 0.00191 2.05977 R8 2.03327 0.00255 0.00000 -0.00449 -0.00434 2.02893 R9 2.05406 -0.00024 0.00000 0.00280 0.00280 2.05685 R10 2.57488 -0.00425 0.00000 0.01065 0.01029 2.58517 R11 2.03743 0.00269 0.00000 -0.00164 -0.00193 2.03551 R12 2.04860 -0.00011 0.00000 0.00165 0.00165 2.05025 R13 2.05475 -0.00032 0.00000 0.00231 0.00231 2.05706 R14 2.03858 0.00263 0.00000 -0.00082 -0.00112 2.03746 R15 4.09123 0.01851 0.00000 0.18536 0.18528 4.27651 R16 4.04773 0.01768 0.00000 0.19599 0.19587 4.24360 A1 2.18600 0.00478 0.00000 0.00265 0.00172 2.18772 A2 2.08352 0.00074 0.00000 -0.01330 -0.01413 2.06939 A3 1.91961 -0.00018 0.00000 -0.01864 -0.01929 1.90032 A4 2.03179 0.00699 0.00000 -0.00595 -0.00550 2.02628 A5 2.09700 -0.00247 0.00000 -0.01368 -0.01430 2.08269 A6 2.08004 -0.00302 0.00000 0.00017 -0.00076 2.07928 A7 2.03969 0.00701 0.00000 -0.00567 -0.00536 2.03433 A8 2.07737 -0.00302 0.00000 0.00038 -0.00045 2.07692 A9 2.09838 -0.00252 0.00000 -0.01299 -0.01355 2.08484 A10 2.18031 0.00432 0.00000 0.00150 0.00074 2.18105 A11 2.09992 -0.00002 0.00000 -0.00961 -0.01017 2.08976 A12 1.94221 -0.00065 0.00000 -0.01147 -0.01186 1.93035 A13 2.13300 0.00382 0.00000 0.00199 0.00134 2.13434 A14 2.09013 0.00188 0.00000 -0.01456 -0.01519 2.07494 A15 1.98594 -0.00033 0.00000 -0.01193 -0.01265 1.97329 A16 2.07193 0.00245 0.00000 -0.01600 -0.01670 2.05524 A17 2.13274 0.00490 0.00000 -0.00009 -0.00101 2.13173 A18 1.96861 0.00001 0.00000 -0.01642 -0.01721 1.95140 A19 1.44496 0.01455 0.00000 -0.07450 -0.07374 1.37122 A20 1.48412 0.01306 0.00000 -0.08106 -0.08049 1.40363 A21 1.65299 0.00797 0.00000 -0.03064 -0.03074 1.62224 A22 1.60368 0.00908 0.00000 -0.03211 -0.03214 1.57154 D1 0.66908 -0.01338 0.00000 0.09291 0.09264 0.76172 D2 -2.88036 -0.01013 0.00000 0.04231 0.04274 -2.83762 D3 -2.97143 -0.00019 0.00000 0.01462 0.01418 -2.95724 D4 -0.23768 0.00306 0.00000 -0.03599 -0.03572 -0.27339 D5 -2.07002 0.01030 0.00000 -0.05886 -0.05949 -2.12951 D6 1.53125 -0.00192 0.00000 0.01262 0.01210 1.54335 D7 1.76857 -0.00148 0.00000 0.00172 0.00244 1.77101 D8 -0.98724 -0.00497 0.00000 0.05437 0.05473 -0.93251 D9 -0.96933 -0.00480 0.00000 0.05518 0.05555 -0.91378 D10 2.55804 -0.00829 0.00000 0.10782 0.10784 2.66588 D11 0.59710 -0.01278 0.00000 0.08112 0.08085 0.67795 D12 -2.94456 -0.00146 0.00000 0.01654 0.01607 -2.92849 D13 -2.93516 -0.00933 0.00000 0.03094 0.03137 -2.90379 D14 -0.19363 0.00199 0.00000 -0.03364 -0.03342 -0.22705 D15 -1.98811 0.00795 0.00000 -0.05745 -0.05812 -2.04623 D16 1.52263 -0.00250 0.00000 0.00208 0.00162 1.52425 D17 -0.06425 0.00483 0.00000 -0.02867 -0.02874 -0.09299 D18 2.55552 0.02104 0.00000 -0.10525 -0.10506 2.45046 D19 -2.77655 -0.00989 0.00000 0.04176 0.04148 -2.73508 D20 -0.15679 0.00632 0.00000 -0.03482 -0.03485 -0.19163 D21 1.76087 -0.00787 0.00000 0.00682 0.00668 1.76755 D22 -1.78666 0.00647 0.00000 -0.06063 -0.06067 -1.84733 D23 1.79705 -0.00903 0.00000 0.01818 0.01796 1.81501 D24 -1.83860 0.00688 0.00000 -0.05455 -0.05453 -1.89313 D25 0.48814 0.00495 0.00000 -0.00425 -0.00448 0.48366 D26 0.49831 0.00424 0.00000 0.00822 0.00776 0.50607 Item Value Threshold Converged? Maximum Force 0.021041 0.000450 NO RMS Force 0.007064 0.000300 NO Maximum Displacement 0.118595 0.001800 NO RMS Displacement 0.036660 0.001200 NO Predicted change in Energy= 6.180768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519957 0.672019 0.213225 2 6 0 -0.456771 1.320922 -0.337032 3 6 0 0.808499 1.153663 0.338472 4 6 0 1.680256 0.271781 -0.214885 5 6 0 0.465196 -1.527737 0.059983 6 6 0 -0.883832 -1.326855 -0.046018 7 1 0 -0.463238 1.547757 -1.402376 8 1 0 -1.747533 0.630469 1.261765 9 1 0 -2.452680 0.624032 -0.353050 10 1 0 1.840435 0.144030 -1.268819 11 1 0 2.556843 -0.045464 0.346945 12 1 0 1.057905 -1.898290 -0.759545 13 1 0 0.884364 -1.769513 1.031041 14 1 0 -1.342456 -1.469834 -1.022829 15 1 0 -1.564238 -1.567461 0.754997 16 1 0 0.871310 1.372083 1.404496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361698 0.000000 3 C 2.381045 1.444019 0.000000 4 C 3.253433 2.383800 1.357895 0.000000 5 C 2.967025 3.020348 2.717594 2.188649 0.000000 6 C 2.113613 2.697739 3.027340 3.026334 1.368015 7 H 2.119844 1.089245 2.191616 2.762756 3.529751 8 H 1.073757 2.167704 2.767581 3.749518 3.316368 9 H 1.092220 2.114135 3.375501 4.150221 3.648932 10 H 3.710453 2.744169 2.160471 1.073665 2.540040 11 H 4.141613 3.378862 2.120067 1.088440 2.579625 12 H 3.768042 3.582749 3.253039 2.322322 1.077144 13 H 3.522876 3.636077 3.005056 2.520447 1.084947 14 H 2.479288 3.007170 3.655473 3.580891 2.107947 15 H 2.304507 3.280514 3.634266 3.853598 2.145512 16 H 2.761770 2.190739 1.089982 2.118361 3.222049 6 7 8 9 10 6 C 0.000000 7 H 3.206244 0.000000 8 H 2.507467 3.096527 0.000000 9 H 2.522204 2.431508 1.762073 0.000000 10 H 3.328720 2.700963 4.417465 4.415867 0.000000 11 H 3.692510 3.836583 4.452127 5.102308 1.777594 12 H 2.146159 3.821302 4.283782 4.341838 2.245615 13 H 2.117196 4.329183 3.569317 4.333662 3.140872 14 H 1.088548 3.165901 3.129653 2.462819 3.577131 15 H 1.078179 3.946016 2.263030 2.611464 4.314723 16 H 3.531117 3.112943 2.725565 3.833727 3.097408 11 12 13 14 15 11 H 0.000000 12 H 2.627565 0.000000 13 H 2.497502 1.803579 0.000000 14 H 4.371457 2.452473 3.044161 0.000000 15 H 4.412062 3.046131 2.472382 1.794264 0.000000 16 H 2.443129 3.925969 3.163742 4.343865 3.872294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.505701 -0.706426 -0.162589 2 6 0 -0.403032 -1.315154 0.354897 3 6 0 0.833550 -1.104145 -0.360316 4 6 0 1.689829 -0.189979 0.164059 5 6 0 0.402552 1.563850 -0.075074 6 6 0 -0.934351 1.314745 0.073602 7 1 0 -0.367867 -1.539312 1.420248 8 1 0 -1.767424 -0.675823 -1.203511 9 1 0 -2.421318 -0.690625 0.432675 10 1 0 1.878288 -0.053807 1.212246 11 1 0 2.536325 0.157201 -0.425528 12 1 0 1.006920 1.957651 0.724863 13 1 0 0.782034 1.818061 -1.059188 14 1 0 -1.366957 1.443630 1.064146 15 1 0 -1.647804 1.528591 -0.705964 16 1 0 0.870722 -1.322921 -1.427469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1312537 4.0181976 2.3075115 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1574973112 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.000060 -0.003268 0.010541 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.135576503071 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0065 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 -0.019084256 0.034483910 -0.005892135 2 6 0.003618220 -0.015096942 -0.002161443 3 6 -0.005995842 -0.012408021 0.003135607 4 6 0.022703836 0.024993642 0.004180762 5 6 -0.014152499 -0.021283411 0.009916065 6 6 0.007700882 -0.028925999 -0.011072617 7 1 0.002115822 0.004069418 0.000400921 8 1 0.007686186 -0.007895172 0.005301812 9 1 0.000821444 -0.003126723 -0.000346267 10 1 -0.007200312 -0.005027499 -0.004203808 11 1 -0.000894893 -0.001730820 -0.000105192 12 1 0.001872637 0.006050575 -0.003707134 13 1 0.003631517 0.006228528 -0.000133941 14 1 -0.001876117 0.008168991 0.000074986 15 1 0.000013279 0.007098430 0.005092830 16 1 -0.000959903 0.004401093 -0.000480447 ------------------------------------------------------------------- Cartesian Forces: Max 0.034483910 RMS 0.010718162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018092541 RMS 0.005909620 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00744 0.00700 0.01088 0.01247 0.01590 Eigenvalues --- 0.01634 0.02093 0.02318 0.02487 0.03065 Eigenvalues --- 0.03324 0.03554 0.03680 0.06165 0.06539 Eigenvalues --- 0.06975 0.08290 0.08566 0.08666 0.08825 Eigenvalues --- 0.10137 0.10451 0.11149 0.11204 0.11781 Eigenvalues --- 0.13647 0.14895 0.18669 0.24212 0.26214 Eigenvalues --- 0.26676 0.26807 0.27181 0.27485 0.27506 Eigenvalues --- 0.27972 0.28036 0.29220 0.41901 0.64585 Eigenvalues --- 0.71595 0.73169 Eigenvectors required to have negative eigenvalues: D18 D1 D11 D10 D19 1 0.40415 -0.30288 -0.27032 -0.25848 -0.23292 D24 A20 D5 D22 A19 1 0.22342 0.22064 0.21447 0.21280 0.21219 RFO step: Lambda0=3.474968446D-02 Lambda=-1.40941411D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.04142809 RMS(Int)= 0.00133966 Iteration 2 RMS(Cart)= 0.00165409 RMS(Int)= 0.00040545 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00040545 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57324 -0.00069 0.00000 0.01283 0.01296 2.58620 R2 2.02911 0.00263 0.00000 0.00274 0.00280 2.03190 R3 2.06400 -0.00038 0.00000 0.00230 0.00230 2.06630 R4 2.72880 0.00280 0.00000 -0.01643 -0.01625 2.71255 R5 2.05837 0.00044 0.00000 0.00149 0.00149 2.05987 R6 2.56605 -0.00021 0.00000 0.01120 0.01136 2.57741 R7 2.05977 0.00036 0.00000 0.00172 0.00172 2.06148 R8 2.02893 0.00283 0.00000 0.00072 0.00077 2.02970 R9 2.05685 -0.00027 0.00000 0.00165 0.00165 2.05850 R10 2.58517 -0.00201 0.00000 0.01935 0.01915 2.60432 R11 2.03551 0.00257 0.00000 -0.00080 -0.00093 2.03458 R12 2.05025 -0.00010 0.00000 0.00172 0.00172 2.05198 R13 2.05706 -0.00035 0.00000 0.00229 0.00229 2.05935 R14 2.03746 0.00246 0.00000 0.00078 0.00066 2.03812 R15 4.27651 0.01237 0.00000 0.16899 0.16892 4.44543 R16 4.24360 0.01200 0.00000 0.19800 0.19798 4.44158 A1 2.18772 0.00241 0.00000 -0.01364 -0.01439 2.17333 A2 2.06939 0.00215 0.00000 -0.00722 -0.00796 2.06143 A3 1.90032 0.00117 0.00000 -0.01079 -0.01149 1.88883 A4 2.02628 0.00556 0.00000 -0.01006 -0.00996 2.01633 A5 2.08269 -0.00085 0.00000 -0.00936 -0.00973 2.07297 A6 2.07928 -0.00252 0.00000 0.00193 0.00142 2.08070 A7 2.03433 0.00542 0.00000 -0.00924 -0.00925 2.02509 A8 2.07692 -0.00250 0.00000 0.00144 0.00099 2.07792 A9 2.08484 -0.00084 0.00000 -0.00930 -0.00964 2.07520 A10 2.18105 0.00215 0.00000 -0.01004 -0.01078 2.17027 A11 2.08976 0.00132 0.00000 -0.00506 -0.00559 2.08417 A12 1.93035 0.00041 0.00000 -0.00761 -0.00805 1.92230 A13 2.13434 0.00310 0.00000 -0.00363 -0.00432 2.13002 A14 2.07494 0.00280 0.00000 -0.01657 -0.01746 2.05749 A15 1.97329 -0.00011 0.00000 -0.01220 -0.01323 1.96006 A16 2.05524 0.00360 0.00000 -0.01750 -0.01845 2.03678 A17 2.13173 0.00376 0.00000 -0.00872 -0.00962 2.12210 A18 1.95140 0.00053 0.00000 -0.01509 -0.01623 1.93517 A19 1.37122 0.01132 0.00000 -0.07791 -0.07780 1.29341 A20 1.40363 0.01032 0.00000 -0.09113 -0.09093 1.31270 A21 1.62224 0.00645 0.00000 -0.04441 -0.04452 1.57772 A22 1.57154 0.00702 0.00000 -0.04725 -0.04751 1.52403 D1 0.76172 -0.01289 0.00000 0.07527 0.07504 0.83676 D2 -2.83762 -0.00857 0.00000 0.03629 0.03640 -2.80122 D3 -2.95724 -0.00043 0.00000 0.00529 0.00518 -2.95206 D4 -0.27339 0.00389 0.00000 -0.03369 -0.03346 -0.30685 D5 -2.12951 0.00972 0.00000 -0.05020 -0.05023 -2.17974 D6 1.54335 -0.00197 0.00000 0.01306 0.01280 1.55615 D7 1.77101 0.00122 0.00000 0.02507 0.02530 1.79631 D8 -0.93251 -0.00357 0.00000 0.06799 0.06809 -0.86442 D9 -0.91378 -0.00355 0.00000 0.06707 0.06721 -0.84658 D10 2.66588 -0.00834 0.00000 0.10999 0.11000 2.77588 D11 0.67795 -0.01201 0.00000 0.06945 0.06919 0.74714 D12 -2.92849 -0.00150 0.00000 0.00665 0.00643 -2.92206 D13 -2.90379 -0.00763 0.00000 0.02914 0.02926 -2.87453 D14 -0.22705 0.00289 0.00000 -0.03366 -0.03350 -0.26055 D15 -2.04623 0.00801 0.00000 -0.05039 -0.05057 -2.09680 D16 1.52425 -0.00185 0.00000 0.00688 0.00659 1.53084 D17 -0.09299 0.00314 0.00000 -0.05170 -0.05178 -0.14476 D18 2.45046 0.01809 0.00000 -0.13413 -0.13370 2.31676 D19 -2.73508 -0.01027 0.00000 0.02696 0.02647 -2.70861 D20 -0.19163 0.00469 0.00000 -0.05548 -0.05545 -0.24708 D21 1.76755 -0.00619 0.00000 0.01669 0.01645 1.78400 D22 -1.84733 0.00721 0.00000 -0.05915 -0.05917 -1.90650 D23 1.81501 -0.00724 0.00000 0.02387 0.02347 1.83848 D24 -1.89313 0.00779 0.00000 -0.05510 -0.05507 -1.94820 D25 0.48366 0.00457 0.00000 0.00251 0.00223 0.48589 D26 0.50607 0.00395 0.00000 0.01118 0.01069 0.51676 Item Value Threshold Converged? Maximum Force 0.018093 0.000450 NO RMS Force 0.005910 0.000300 NO Maximum Displacement 0.136111 0.001800 NO RMS Displacement 0.041941 0.001200 NO Predicted change in Energy= 7.627026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518009 0.661737 0.232936 2 6 0 -0.454283 1.309737 -0.334102 3 6 0 0.803156 1.139108 0.336837 4 6 0 1.676640 0.265913 -0.241783 5 6 0 0.473978 -1.491987 0.072224 6 6 0 -0.883655 -1.289459 -0.050703 7 1 0 -0.463458 1.492580 -1.408653 8 1 0 -1.761255 0.690224 1.279910 9 1 0 -2.451736 0.610497 -0.333751 10 1 0 1.868474 0.210586 -1.297135 11 1 0 2.552054 -0.063851 0.316345 12 1 0 1.061727 -1.920633 -0.721496 13 1 0 0.863248 -1.742144 1.054559 14 1 0 -1.315716 -1.452980 -1.037703 15 1 0 -1.571806 -1.587783 0.724329 16 1 0 0.854742 1.300056 1.414555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368558 0.000000 3 C 2.372021 1.435418 0.000000 4 C 3.253892 2.374641 1.363908 0.000000 5 C 2.938089 2.979333 2.664778 2.152954 0.000000 6 C 2.071237 2.649622 2.982190 3.001800 1.378149 7 H 2.120659 1.090035 2.185404 2.728794 3.461131 8 H 1.075236 2.167258 2.768950 3.783478 3.349151 9 H 1.093438 2.116307 3.365031 4.143752 3.625611 10 H 3.743383 2.744223 2.160305 1.074071 2.592011 11 H 4.135075 3.368662 2.122776 1.089312 2.533292 12 H 3.772878 3.589380 3.247913 2.321471 1.076651 13 H 3.481967 3.602533 2.969907 2.524758 1.085860 14 H 2.475374 2.978208 3.619102 3.541507 2.106291 15 H 2.303194 3.280968 3.636829 3.862895 2.149337 16 H 2.726467 2.184363 1.090890 2.118590 3.121273 6 7 8 9 10 6 C 0.000000 7 H 3.124153 0.000000 8 H 2.541625 3.091346 0.000000 9 H 2.479683 2.426259 1.756992 0.000000 10 H 3.373120 2.663428 4.477291 4.444350 0.000000 11 H 3.666188 3.806759 4.483494 5.090705 1.773673 12 H 2.152406 3.801104 4.334907 4.347572 2.350382 13 H 2.116175 4.276798 3.585416 4.295514 3.217778 14 H 1.089763 3.088733 3.187970 2.458460 3.601919 15 H 1.078529 3.907260 2.352419 2.593500 4.376753 16 H 3.445954 3.121734 2.689511 3.803270 3.093195 11 12 13 14 15 11 H 0.000000 12 H 2.597273 0.000000 13 H 2.492728 1.796002 0.000000 14 H 4.326981 2.443546 3.034643 0.000000 15 H 4.415319 3.022696 2.462188 1.785639 0.000000 16 H 2.438683 3.870193 3.063438 4.278278 3.834601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.534929 -0.628977 -0.165945 2 6 0 -0.451595 -1.283246 0.354891 3 6 0 0.776936 -1.119346 -0.369177 4 6 0 1.679285 -0.251380 0.171791 5 6 0 0.474231 1.513422 -0.089992 6 6 0 -0.878021 1.318472 0.090843 7 1 0 -0.415829 -1.466593 1.428800 8 1 0 -1.822894 -0.655550 -1.201562 9 1 0 -2.443257 -0.572779 0.440181 10 1 0 1.916396 -0.197682 1.217986 11 1 0 2.531871 0.073744 -0.423182 12 1 0 1.097804 1.938342 0.677978 13 1 0 0.822531 1.761895 -1.088010 14 1 0 -1.266538 1.483908 1.095467 15 1 0 -1.597001 1.621065 -0.653959 16 1 0 0.781467 -1.280022 -1.448160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2267312 4.0367072 2.3492769 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5444038496 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.000719 -0.003599 0.020857 Ang= -2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.142866247389 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0068 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 -0.019869401 0.024383822 -0.006979522 2 6 0.008918599 -0.013378444 -0.002412198 3 6 -0.010684638 -0.009927597 0.003026185 4 6 0.021292285 0.016481086 0.005736638 5 6 -0.006424813 -0.015373876 0.009868631 6 6 0.001778228 -0.019687202 -0.010800001 7 1 0.001996990 0.004546412 0.000411183 8 1 0.008084820 -0.009201241 0.005642280 9 1 0.000648403 -0.002952094 -0.000330995 10 1 -0.008002523 -0.006313048 -0.004754446 11 1 -0.000695589 -0.001580971 -0.000130220 12 1 0.001953026 0.006212851 -0.004814402 13 1 0.004027102 0.006385260 0.000015144 14 1 -0.002209705 0.008300711 -0.000174404 15 1 -0.000115838 0.007218854 0.006098160 16 1 -0.000696946 0.004885476 -0.000402032 ------------------------------------------------------------------- Cartesian Forces: Max 0.024383822 RMS 0.008921258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011827280 RMS 0.004248827 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03390 0.00704 0.01112 0.01418 0.01603 Eigenvalues --- 0.01946 0.02093 0.02316 0.02715 0.03095 Eigenvalues --- 0.03316 0.03586 0.03683 0.06150 0.06527 Eigenvalues --- 0.07144 0.08181 0.08480 0.08620 0.08771 Eigenvalues --- 0.10079 0.10395 0.11053 0.11133 0.11811 Eigenvalues --- 0.13633 0.15311 0.18645 0.24192 0.26209 Eigenvalues --- 0.26647 0.26741 0.27180 0.27481 0.27502 Eigenvalues --- 0.27958 0.28031 0.29216 0.41868 0.64552 Eigenvalues --- 0.71579 0.73121 Eigenvectors required to have negative eigenvalues: D18 D1 D10 D11 A20 1 0.44917 -0.25998 -0.24523 -0.23657 0.23256 A19 D24 D22 D19 D5 1 0.22029 0.21600 0.20250 -0.20196 0.18557 RFO step: Lambda0=1.619385111D-02 Lambda=-6.94525847D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.06086442 RMS(Int)= 0.00238411 Iteration 2 RMS(Cart)= 0.00219662 RMS(Int)= 0.00084729 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00084728 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58620 0.00215 0.00000 0.02509 0.02480 2.61100 R2 2.03190 0.00341 0.00000 0.01697 0.01687 2.04878 R3 2.06630 -0.00024 0.00000 -0.00407 -0.00407 2.06223 R4 2.71255 -0.00095 0.00000 -0.03711 -0.03744 2.67510 R5 2.05987 0.00034 0.00000 -0.00029 -0.00029 2.05957 R6 2.57741 0.00197 0.00000 0.02198 0.02169 2.59910 R7 2.06148 0.00029 0.00000 0.00051 0.00051 2.06199 R8 2.02970 0.00359 0.00000 0.01272 0.01263 2.04233 R9 2.05850 -0.00015 0.00000 -0.00295 -0.00295 2.05556 R10 2.60432 0.00375 0.00000 0.04513 0.04552 2.64985 R11 2.03458 0.00259 0.00000 0.00139 0.00163 2.03620 R12 2.05198 -0.00001 0.00000 0.00138 0.00138 2.05335 R13 2.05935 -0.00021 0.00000 0.00115 0.00115 2.06050 R14 2.03812 0.00263 0.00000 0.00671 0.00695 2.04508 R15 4.44543 0.00381 0.00000 0.10317 0.10324 4.54867 R16 4.44158 0.00394 0.00000 0.18539 0.18549 4.62707 A1 2.17333 -0.00132 0.00000 -0.05714 -0.05698 2.11635 A2 2.06143 0.00351 0.00000 0.01420 0.01423 2.07566 A3 1.88883 0.00265 0.00000 0.01976 0.01896 1.90779 A4 2.01633 0.00326 0.00000 -0.02125 -0.02286 1.99346 A5 2.07297 0.00089 0.00000 0.00380 0.00432 2.07729 A6 2.08070 -0.00162 0.00000 0.01179 0.01228 2.09297 A7 2.02509 0.00307 0.00000 -0.01994 -0.02161 2.00348 A8 2.07792 -0.00162 0.00000 0.00998 0.01047 2.08839 A9 2.07520 0.00091 0.00000 0.00227 0.00279 2.07799 A10 2.17027 -0.00110 0.00000 -0.04377 -0.04391 2.12636 A11 2.08417 0.00275 0.00000 0.01152 0.01145 2.09562 A12 1.92230 0.00166 0.00000 0.01161 0.01088 1.93318 A13 2.13002 0.00136 0.00000 -0.01878 -0.01955 2.11047 A14 2.05749 0.00345 0.00000 -0.02121 -0.02289 2.03459 A15 1.96006 0.00011 0.00000 -0.01035 -0.01257 1.94749 A16 2.03678 0.00437 0.00000 -0.01797 -0.01956 2.01722 A17 2.12210 0.00130 0.00000 -0.03388 -0.03472 2.08739 A18 1.93517 0.00097 0.00000 -0.00649 -0.00874 1.92643 A19 1.29341 0.00638 0.00000 -0.06917 -0.06936 1.22405 A20 1.31270 0.00605 0.00000 -0.09406 -0.09411 1.21859 A21 1.57772 0.00353 0.00000 -0.09092 -0.09143 1.48629 A22 1.52403 0.00358 0.00000 -0.08602 -0.08660 1.43743 D1 0.83676 -0.01078 0.00000 0.00742 0.00801 0.84476 D2 -2.80122 -0.00610 0.00000 -0.00085 -0.00111 -2.80233 D3 -2.95206 -0.00091 0.00000 -0.02612 -0.02507 -2.97713 D4 -0.30685 0.00377 0.00000 -0.03439 -0.03418 -0.34104 D5 -2.17974 0.00806 0.00000 -0.00579 -0.00397 -2.18371 D6 1.55615 -0.00144 0.00000 0.02347 0.02460 1.58075 D7 1.79631 0.00315 0.00000 0.06763 0.06631 1.86262 D8 -0.86442 -0.00218 0.00000 0.08360 0.08321 -0.78121 D9 -0.84658 -0.00232 0.00000 0.07840 0.07803 -0.76855 D10 2.77588 -0.00765 0.00000 0.09437 0.09493 2.87081 D11 0.74714 -0.00974 0.00000 0.01931 0.01987 0.76701 D12 -2.92206 -0.00157 0.00000 -0.02414 -0.02314 -2.94520 D13 -2.87453 -0.00515 0.00000 0.00561 0.00535 -2.86918 D14 -0.26055 0.00302 0.00000 -0.03784 -0.03766 -0.29821 D15 -2.09680 0.00711 0.00000 -0.01714 -0.01530 -2.11210 D16 1.53084 -0.00079 0.00000 0.02108 0.02216 1.55300 D17 -0.14476 0.00092 0.00000 -0.10936 -0.10947 -0.25423 D18 2.31676 0.01183 0.00000 -0.20362 -0.20237 2.11439 D19 -2.70861 -0.00870 0.00000 -0.00821 -0.00955 -2.71816 D20 -0.24708 0.00221 0.00000 -0.10247 -0.10245 -0.34953 D21 1.78400 -0.00329 0.00000 0.04600 0.04499 1.82900 D22 -1.90650 0.00683 0.00000 -0.05316 -0.05338 -1.95988 D23 1.83848 -0.00416 0.00000 0.03882 0.03763 1.87611 D24 -1.94820 0.00736 0.00000 -0.05382 -0.05401 -2.00221 D25 0.48589 0.00313 0.00000 0.02093 0.02115 0.50704 D26 0.51676 0.00271 0.00000 0.02432 0.02425 0.54101 Item Value Threshold Converged? Maximum Force 0.011827 0.000450 NO RMS Force 0.004249 0.000300 NO Maximum Displacement 0.192818 0.001800 NO RMS Displacement 0.061430 0.001200 NO Predicted change in Energy= 4.385864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522332 0.629780 0.232895 2 6 0 -0.441583 1.264861 -0.348216 3 6 0 0.777636 1.092355 0.350126 4 6 0 1.673402 0.241865 -0.254821 5 6 0 0.493578 -1.417392 0.074998 6 6 0 -0.887893 -1.210531 -0.047565 7 1 0 -0.433324 1.413117 -1.427934 8 1 0 -1.731133 0.730297 1.292005 9 1 0 -2.463460 0.579587 -0.317250 10 1 0 1.868059 0.280733 -1.317192 11 1 0 2.553974 -0.097061 0.286409 12 1 0 1.045409 -1.938503 -0.689828 13 1 0 0.862869 -1.657659 1.068260 14 1 0 -1.302767 -1.379060 -1.041741 15 1 0 -1.555825 -1.598808 0.710248 16 1 0 0.797489 1.198022 1.435975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381679 0.000000 3 C 2.348951 1.415604 0.000000 4 C 3.255927 2.351256 1.375387 0.000000 5 C 2.877453 2.871953 2.540711 2.062498 0.000000 6 C 1.966702 2.533210 2.869743 2.951719 1.402239 7 H 2.134925 1.089880 2.175043 2.680731 3.336125 8 H 1.084165 2.153838 2.704097 3.771219 3.323103 9 H 1.091284 2.135075 3.348585 4.151094 3.589687 10 H 3.744243 2.691071 2.151209 1.080756 2.590563 11 H 4.140946 3.351260 2.138725 1.087753 2.456258 12 H 3.747104 3.548153 3.215479 2.310328 1.077512 13 H 3.408724 3.499875 2.843511 2.452692 1.086588 14 H 2.389214 2.865822 3.517565 3.479113 2.115521 15 H 2.279384 3.249997 3.580096 3.840227 2.153255 16 H 2.674299 2.173271 1.091159 2.130786 2.963952 6 7 8 9 10 6 C 0.000000 7 H 2.999263 0.000000 8 H 2.504459 3.090083 0.000000 9 H 2.399930 2.459642 1.774463 0.000000 10 H 3.380990 2.567279 4.468131 4.455474 0.000000 11 H 3.632878 3.760793 4.478603 5.098716 1.784585 12 H 2.163354 3.736952 4.331206 4.334946 2.448540 13 H 2.123713 4.164224 3.532880 4.241388 3.233906 14 H 1.090371 2.949801 3.174785 2.389225 3.589557 15 H 1.082208 3.860508 2.407053 2.573899 4.400701 16 H 3.292800 3.124603 2.575543 3.753672 3.093132 11 12 13 14 15 11 H 0.000000 12 H 2.572881 0.000000 13 H 2.430348 1.789711 0.000000 14 H 4.275740 2.439416 3.036396 0.000000 15 H 4.396059 2.973555 2.445755 1.783759 0.000000 16 H 2.466573 3.797143 2.880000 4.146264 3.726530 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.562740 -0.531320 -0.161531 2 6 0 -0.486540 -1.220575 0.363596 3 6 0 0.704704 -1.099949 -0.391601 4 6 0 1.667342 -0.296835 0.174109 5 6 0 0.552456 1.418178 -0.089823 6 6 0 -0.829785 1.275167 0.097883 7 1 0 -0.433714 -1.377209 1.440867 8 1 0 -1.826372 -0.613967 -1.209903 9 1 0 -2.473120 -0.441369 0.433461 10 1 0 1.910462 -0.352782 1.225677 11 1 0 2.536029 0.004659 -0.407003 12 1 0 1.164076 1.907144 0.650357 13 1 0 0.884787 1.648427 -1.098394 14 1 0 -1.188326 1.455379 1.111727 15 1 0 -1.514141 1.699942 -0.624888 16 1 0 0.667693 -1.198220 -1.477695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5485100 4.0470669 2.4590853 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7411739781 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 -0.002105 -0.002748 0.020610 Ang= -2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.143631503979 A.U. after 16 cycles NFock= 15 Conv=0.18D-08 -V/T= 1.0068 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 -0.018904513 -0.013852211 -0.000776091 2 6 0.026942093 0.001119563 -0.004053956 3 6 -0.025143688 0.007456577 0.003725957 4 6 0.013041126 -0.017063166 0.002115510 5 6 0.025121345 0.005588106 0.005646145 6 6 -0.022986402 0.012174800 -0.006216604 7 1 0.001098748 0.003983767 0.000616066 8 1 0.004581102 -0.007722285 0.002894852 9 1 -0.000563354 -0.000072172 -0.000150727 10 1 -0.005666075 -0.006566205 -0.002989860 11 1 0.000866308 0.000316263 -0.000172338 12 1 0.000078665 0.001912270 -0.005162814 13 1 0.002775115 0.002801084 0.000546422 14 1 -0.001782852 0.003475433 -0.000864725 15 1 0.000495090 0.002222834 0.005248824 16 1 0.000047293 0.004225341 -0.000406661 ------------------------------------------------------------------- Cartesian Forces: Max 0.026942093 RMS 0.009326284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024577736 RMS 0.006526311 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.14722 0.00721 0.01109 0.01507 0.01605 Eigenvalues --- 0.02081 0.02283 0.02322 0.02964 0.03264 Eigenvalues --- 0.03419 0.03624 0.04474 0.06131 0.06515 Eigenvalues --- 0.07510 0.08273 0.08373 0.08595 0.08677 Eigenvalues --- 0.10043 0.10374 0.10956 0.11047 0.11906 Eigenvalues --- 0.13619 0.16545 0.18701 0.24170 0.26208 Eigenvalues --- 0.26592 0.26667 0.27175 0.27476 0.27497 Eigenvalues --- 0.27943 0.28022 0.29204 0.41722 0.64496 Eigenvalues --- 0.71513 0.72743 Eigenvectors required to have negative eigenvalues: D18 A20 A19 A21 A22 1 0.48366 0.24038 0.23331 0.21662 0.21114 D10 D24 D20 R10 D17 1 -0.19124 0.18456 0.18233 -0.18183 0.16979 RFO step: Lambda0=4.726838710D-03 Lambda=-1.12990514D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04760806 RMS(Int)= 0.00339429 Iteration 2 RMS(Cart)= 0.00380439 RMS(Int)= 0.00171056 Iteration 3 RMS(Cart)= 0.00002317 RMS(Int)= 0.00171049 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00171049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61100 0.01750 0.00000 0.00255 0.00414 2.61513 R2 2.04878 0.00614 0.00000 0.01827 0.01914 2.06791 R3 2.06223 0.00057 0.00000 -0.01263 -0.01263 2.04960 R4 2.67510 -0.01235 0.00000 -0.00925 -0.00818 2.66693 R5 2.05957 -0.00006 0.00000 -0.00194 -0.00194 2.05764 R6 2.59910 0.01634 0.00000 0.00337 0.00486 2.60397 R7 2.06199 0.00001 0.00000 -0.00193 -0.00193 2.06006 R8 2.04233 0.00721 0.00000 0.01987 0.02073 2.06306 R9 2.05556 0.00052 0.00000 -0.00993 -0.00993 2.04563 R10 2.64985 0.02458 0.00000 0.01251 0.01090 2.66074 R11 2.03620 0.00422 0.00000 0.01000 0.00863 2.04483 R12 2.05335 0.00082 0.00000 -0.00401 -0.00401 2.04935 R13 2.06050 0.00093 0.00000 -0.00681 -0.00681 2.05369 R14 2.04508 0.00508 0.00000 0.01366 0.01220 2.05728 R15 4.54867 -0.01493 0.00000 -0.11741 -0.11776 4.43091 R16 4.62707 -0.01486 0.00000 -0.08340 -0.08401 4.54306 A1 2.11635 -0.01015 0.00000 -0.04238 -0.04537 2.07098 A2 2.07566 0.00470 0.00000 0.04731 0.04565 2.12131 A3 1.90779 0.00421 0.00000 0.05715 0.05643 1.96422 A4 1.99346 -0.00354 0.00000 0.00529 0.00737 2.00084 A5 2.07729 0.00403 0.00000 0.02819 0.02672 2.10401 A6 2.09297 0.00070 0.00000 0.00543 0.00250 2.09547 A7 2.00348 -0.00333 0.00000 0.00271 0.00496 2.00844 A8 2.08839 0.00048 0.00000 0.00548 0.00269 2.09108 A9 2.07799 0.00391 0.00000 0.02699 0.02564 2.10364 A10 2.12636 -0.00930 0.00000 -0.04073 -0.04257 2.08379 A11 2.09562 0.00470 0.00000 0.03755 0.03661 2.13223 A12 1.93318 0.00351 0.00000 0.03993 0.03971 1.97289 A13 2.11047 -0.00670 0.00000 -0.01888 -0.02002 2.09044 A14 2.03459 0.00382 0.00000 0.02850 0.02877 2.06337 A15 1.94749 0.00018 0.00000 0.01973 0.01952 1.96701 A16 2.01722 0.00414 0.00000 0.04030 0.04008 2.05730 A17 2.08739 -0.00816 0.00000 -0.02354 -0.02496 2.06243 A18 1.92643 0.00068 0.00000 0.03470 0.03400 1.96043 A19 1.22405 -0.00748 0.00000 0.07542 0.07995 1.30399 A20 1.21859 -0.00573 0.00000 0.07596 0.07988 1.29847 A21 1.48629 -0.00594 0.00000 -0.02703 -0.02719 1.45910 A22 1.43743 -0.00544 0.00000 0.00348 0.00399 1.44142 D1 0.84476 -0.00137 0.00000 -0.16687 -0.16708 0.67769 D2 -2.80233 0.00105 0.00000 -0.08990 -0.08745 -2.88978 D3 -2.97713 -0.00172 0.00000 -0.04331 -0.04524 -3.02237 D4 -0.34104 0.00070 0.00000 0.03366 0.03439 -0.30665 D5 -2.18371 0.00201 0.00000 0.11550 0.11151 -2.07220 D6 1.58075 0.00151 0.00000 0.00143 -0.00047 1.58028 D7 1.86262 0.00308 0.00000 0.04855 0.05259 1.91521 D8 -0.78121 -0.00017 0.00000 -0.03066 -0.02850 -0.80971 D9 -0.76855 -0.00039 0.00000 -0.03632 -0.03422 -0.80277 D10 2.87081 -0.00364 0.00000 -0.11554 -0.11531 2.75550 D11 0.76701 -0.00052 0.00000 -0.13655 -0.13649 0.63052 D12 -2.94520 -0.00159 0.00000 -0.04857 -0.05040 -2.99560 D13 -2.86918 0.00168 0.00000 -0.06434 -0.06181 -2.93099 D14 -0.29821 0.00062 0.00000 0.02364 0.02428 -0.27393 D15 -2.11210 0.00215 0.00000 0.09424 0.09048 -2.02162 D16 1.55300 0.00230 0.00000 0.01131 0.00976 1.56277 D17 -0.25423 -0.00436 0.00000 -0.04268 -0.04313 -0.29736 D18 2.11439 -0.00814 0.00000 0.03943 0.03891 2.15331 D19 -2.71816 -0.00040 0.00000 -0.09666 -0.09697 -2.81513 D20 -0.34953 -0.00419 0.00000 -0.01455 -0.01493 -0.36446 D21 1.82900 0.00381 0.00000 0.00235 0.00178 1.83078 D22 -1.95988 0.00149 0.00000 0.05793 0.05718 -1.90270 D23 1.87611 0.00313 0.00000 -0.02456 -0.02489 1.85122 D24 -2.00221 0.00118 0.00000 0.05761 0.05710 -1.94511 D25 0.50704 -0.00304 0.00000 0.04173 0.04048 0.54752 D26 0.54101 -0.00291 0.00000 0.03447 0.03358 0.57459 Item Value Threshold Converged? Maximum Force 0.024578 0.000450 NO RMS Force 0.006526 0.000300 NO Maximum Displacement 0.121077 0.001800 NO RMS Displacement 0.047513 0.001200 NO Predicted change in Energy=-4.019158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546769 0.644145 0.195914 2 6 0 -0.433099 1.241938 -0.367535 3 6 0 0.759629 1.075509 0.368266 4 6 0 1.691955 0.242668 -0.211317 5 6 0 0.496738 -1.436837 0.060453 6 6 0 -0.891505 -1.230220 -0.051661 7 1 0 -0.390967 1.435539 -1.438212 8 1 0 -1.667061 0.678017 1.283048 9 1 0 -2.496528 0.607601 -0.326558 10 1 0 1.806637 0.240085 -1.296999 11 1 0 2.587125 -0.071545 0.309978 12 1 0 1.027094 -1.960701 -0.723884 13 1 0 0.908720 -1.629303 1.044983 14 1 0 -1.344932 -1.346439 -1.032455 15 1 0 -1.532340 -1.600570 0.746691 16 1 0 0.759404 1.241716 1.445660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383868 0.000000 3 C 2.352711 1.411277 0.000000 4 C 3.288822 2.353465 1.377960 0.000000 5 C 2.919719 2.867683 2.544749 2.079216 0.000000 6 C 2.000977 2.534063 2.866875 2.978112 1.408006 7 H 2.152336 1.088855 2.171833 2.695696 3.359250 8 H 1.094293 2.136608 2.623671 3.702113 3.263338 9 H 1.084599 2.159121 3.362184 4.205930 3.645429 10 H 3.692883 2.623743 2.137117 1.091725 2.524000 11 H 4.196940 3.362442 2.158443 1.082501 2.509184 12 H 3.775715 3.537802 3.237732 2.357881 1.082079 13 H 3.452377 3.469828 2.792164 2.386634 1.084468 14 H 2.347776 2.823695 3.501004 3.524516 2.143448 15 H 2.311343 3.244947 3.543688 3.835542 2.148229 16 H 2.690239 2.170193 1.090138 2.147864 3.026952 6 7 8 9 10 6 C 0.000000 7 H 3.046200 0.000000 8 H 2.454445 3.099598 0.000000 9 H 2.455454 2.520842 1.812127 0.000000 10 H 3.315514 2.505696 4.349138 4.426517 0.000000 11 H 3.684315 3.767825 4.427958 5.168167 1.813464 12 H 2.160210 3.749081 4.271894 4.378351 2.404082 13 H 2.145391 4.153155 3.466273 4.298904 3.128218 14 H 1.086766 2.968853 3.092530 2.375444 3.538280 15 H 1.088666 3.910816 2.344736 2.637715 4.325904 16 H 3.328353 3.110890 2.496384 3.760845 3.101957 11 12 13 14 15 11 H 0.000000 12 H 2.659225 0.000000 13 H 2.404971 1.803532 0.000000 14 H 4.346097 2.469624 3.078101 0.000000 15 H 4.415725 2.973716 2.459385 1.806949 0.000000 16 H 2.520911 3.877377 2.902686 4.155457 3.717423 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.591262 -0.525570 -0.151897 2 6 0 -0.501935 -1.195416 0.377031 3 6 0 0.676851 -1.102296 -0.393354 4 6 0 1.677041 -0.332938 0.160254 5 6 0 0.583959 1.420410 -0.072301 6 6 0 -0.810746 1.302204 0.080365 7 1 0 -0.440809 -1.395707 1.445559 8 1 0 -1.745354 -0.547240 -1.235070 9 1 0 -2.520996 -0.430735 0.398518 10 1 0 1.823497 -0.342130 1.242072 11 1 0 2.574736 -0.074258 -0.386589 12 1 0 1.169471 1.906190 0.697172 13 1 0 0.978282 1.590281 -1.068154 14 1 0 -1.226826 1.443043 1.074398 15 1 0 -1.449819 1.715910 -0.697855 16 1 0 0.634372 -1.263720 -1.470637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5300336 4.0105034 2.4410043 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5322021821 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.001581 0.003981 0.008512 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.140215187452 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0067 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 -0.003461217 -0.005220920 0.005891634 2 6 0.006639638 0.002325707 -0.004384050 3 6 -0.006317393 0.004027565 0.004267246 4 6 0.002402968 -0.006563198 -0.005259949 5 6 0.008454036 0.001673049 0.003552888 6 6 -0.008573036 0.002302671 -0.002295190 7 1 -0.000143707 0.001641757 0.000618814 8 1 -0.000796828 -0.005138569 -0.002467570 9 1 0.000469924 -0.000351914 -0.000167737 10 1 -0.000816884 -0.005509843 0.002311744 11 1 -0.000330819 -0.000119219 0.000128784 12 1 0.000627746 0.005474853 -0.002771383 13 1 -0.000274233 -0.000798399 0.000474590 14 1 0.000371835 -0.000746529 -0.000475681 15 1 0.001078313 0.005309978 0.001205702 16 1 0.000669660 0.001693008 -0.000629842 ------------------------------------------------------------------- Cartesian Forces: Max 0.008573036 RMS 0.003570780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007623752 RMS 0.002187443 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.14991 0.00714 0.01063 0.01415 0.01600 Eigenvalues --- 0.02088 0.02312 0.02623 0.03192 0.03358 Eigenvalues --- 0.03460 0.03650 0.04922 0.06160 0.06540 Eigenvalues --- 0.08052 0.08449 0.08572 0.08728 0.09219 Eigenvalues --- 0.10155 0.10483 0.11083 0.11269 0.12131 Eigenvalues --- 0.13650 0.16366 0.18742 0.24190 0.26215 Eigenvalues --- 0.26682 0.26729 0.27181 0.27484 0.27503 Eigenvalues --- 0.28021 0.28066 0.29200 0.41699 0.64520 Eigenvalues --- 0.71539 0.72927 Eigenvectors required to have negative eigenvalues: D18 A21 A20 A19 A22 1 0.49929 0.23429 0.23321 0.22096 0.22008 D20 D17 R10 D24 D10 1 0.19683 0.18970 -0.18734 0.18194 -0.18008 RFO step: Lambda0=2.512570433D-04 Lambda=-1.81576748D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04289584 RMS(Int)= 0.00109960 Iteration 2 RMS(Cart)= 0.00127911 RMS(Int)= 0.00024382 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00024382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61513 0.00739 0.00000 0.00684 0.00683 2.62197 R2 2.06791 -0.00141 0.00000 -0.00920 -0.00914 2.05878 R3 2.04960 -0.00032 0.00000 -0.00244 -0.00244 2.04716 R4 2.66693 -0.00159 0.00000 0.00506 0.00500 2.67193 R5 2.05764 -0.00032 0.00000 -0.00394 -0.00394 2.05370 R6 2.60397 0.00762 0.00000 0.00924 0.00925 2.61322 R7 2.06006 -0.00036 0.00000 -0.00421 -0.00421 2.05586 R8 2.06306 -0.00100 0.00000 -0.01120 -0.01114 2.05192 R9 2.04563 -0.00018 0.00000 -0.00039 -0.00039 2.04524 R10 2.66074 0.00624 0.00000 0.00200 0.00204 2.66278 R11 2.04483 0.00080 0.00000 0.00109 0.00105 2.04588 R12 2.04935 0.00047 0.00000 -0.00045 -0.00045 2.04890 R13 2.05369 0.00035 0.00000 -0.00132 -0.00132 2.05237 R14 2.05728 -0.00057 0.00000 -0.00383 -0.00385 2.05343 R15 4.43091 -0.00650 0.00000 -0.12438 -0.12441 4.30649 R16 4.54306 -0.00735 0.00000 -0.06673 -0.06672 4.47634 A1 2.07098 0.00106 0.00000 0.01709 0.01705 2.08803 A2 2.12131 -0.00080 0.00000 -0.00291 -0.00339 2.11792 A3 1.96422 -0.00039 0.00000 0.00974 0.00916 1.97338 A4 2.00084 -0.00150 0.00000 -0.00378 -0.00399 1.99684 A5 2.10401 0.00086 0.00000 0.00331 0.00330 2.10731 A6 2.09547 0.00058 0.00000 0.00632 0.00635 2.10182 A7 2.00844 -0.00164 0.00000 -0.00523 -0.00550 2.00294 A8 2.09108 0.00068 0.00000 0.00714 0.00725 2.09832 A9 2.10364 0.00091 0.00000 0.00121 0.00126 2.10490 A10 2.08379 0.00032 0.00000 0.01312 0.01331 2.09709 A11 2.13223 -0.00036 0.00000 -0.00859 -0.00864 2.12359 A12 1.97289 -0.00019 0.00000 0.00105 0.00091 1.97380 A13 2.09044 -0.00305 0.00000 -0.01535 -0.01513 2.07531 A14 2.06337 0.00091 0.00000 -0.00327 -0.00333 2.06004 A15 1.96701 0.00106 0.00000 0.01367 0.01361 1.98063 A16 2.05730 0.00028 0.00000 -0.00193 -0.00202 2.05528 A17 2.06243 -0.00208 0.00000 -0.00311 -0.00306 2.05937 A18 1.96043 0.00087 0.00000 0.02036 0.02033 1.98076 A19 1.30399 -0.00166 0.00000 0.03292 0.03257 1.33656 A20 1.29847 -0.00157 0.00000 0.00533 0.00507 1.30355 A21 1.45910 0.00052 0.00000 0.00501 0.00425 1.46336 A22 1.44142 0.00001 0.00000 0.01824 0.01737 1.45879 D1 0.67769 0.00078 0.00000 -0.05953 -0.05943 0.61825 D2 -2.88978 0.00073 0.00000 -0.04387 -0.04399 -2.93377 D3 -3.02237 0.00043 0.00000 -0.00794 -0.00767 -3.03004 D4 -0.30665 0.00038 0.00000 0.00773 0.00777 -0.29888 D5 -2.07220 -0.00078 0.00000 0.00534 0.00602 -2.06618 D6 1.58028 -0.00028 0.00000 -0.03768 -0.03758 1.54270 D7 1.91521 -0.00081 0.00000 -0.02146 -0.02179 1.89341 D8 -0.80971 -0.00088 0.00000 -0.02929 -0.02944 -0.83916 D9 -0.80277 -0.00084 0.00000 -0.03626 -0.03639 -0.83916 D10 2.75550 -0.00090 0.00000 -0.04410 -0.04404 2.71146 D11 0.63052 0.00099 0.00000 -0.02408 -0.02402 0.60650 D12 -2.99560 0.00037 0.00000 -0.01016 -0.00996 -3.00557 D13 -2.93099 0.00099 0.00000 -0.01467 -0.01480 -2.94579 D14 -0.27393 0.00037 0.00000 -0.00075 -0.00074 -0.27467 D15 -2.02162 -0.00046 0.00000 -0.01468 -0.01424 -2.03586 D16 1.56277 0.00017 0.00000 -0.02445 -0.02426 1.53851 D17 -0.29736 -0.00056 0.00000 -0.03424 -0.03406 -0.33142 D18 2.15331 -0.00160 0.00000 -0.00376 -0.00335 2.14996 D19 -2.81513 0.00092 0.00000 -0.03051 -0.03063 -2.84576 D20 -0.36446 -0.00012 0.00000 -0.00004 0.00008 -0.36439 D21 1.83078 -0.00001 0.00000 -0.03704 -0.03715 1.79363 D22 -1.90270 -0.00136 0.00000 -0.04554 -0.04551 -1.94821 D23 1.85122 -0.00039 0.00000 -0.05831 -0.05864 1.79258 D24 -1.94511 -0.00152 0.00000 -0.03722 -0.03712 -1.98223 D25 0.54752 -0.00138 0.00000 0.04295 0.04320 0.59072 D26 0.57459 -0.00146 0.00000 0.02950 0.02956 0.60415 Item Value Threshold Converged? Maximum Force 0.007624 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.135006 0.001800 NO RMS Displacement 0.042617 0.001200 NO Predicted change in Energy=-8.252666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544054 0.641725 0.209480 2 6 0 -0.437713 1.252391 -0.363416 3 6 0 0.764304 1.082404 0.361454 4 6 0 1.681856 0.233204 -0.229521 5 6 0 0.497229 -1.427649 0.091516 6 6 0 -0.887414 -1.229474 -0.078809 7 1 0 -0.412407 1.470065 -1.427865 8 1 0 -1.638528 0.606575 1.294264 9 1 0 -2.499163 0.612788 -0.300900 10 1 0 1.773455 0.196475 -1.310858 11 1 0 2.583633 -0.074886 0.283554 12 1 0 1.046627 -1.965286 -0.670852 13 1 0 0.867134 -1.603280 1.095450 14 1 0 -1.293957 -1.334186 -1.080459 15 1 0 -1.553978 -1.591635 0.699198 16 1 0 0.787079 1.262372 1.434135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387485 0.000000 3 C 2.354954 1.413922 0.000000 4 C 3.281174 2.355682 1.382856 0.000000 5 C 2.909133 2.874664 2.538613 2.065149 0.000000 6 C 2.003914 2.538284 2.875201 2.960285 1.409084 7 H 2.155846 1.086772 2.176371 2.711419 3.395983 8 H 1.089458 2.146379 2.621097 3.672366 3.185298 9 H 1.083308 2.159300 3.362955 4.198820 3.646331 10 H 3.676349 2.627141 2.144734 1.085831 2.496635 11 H 4.190085 3.362850 2.157625 1.082297 2.493978 12 H 3.779301 3.556856 3.230135 2.330590 1.082634 13 H 3.411571 3.462048 2.786077 2.406656 1.084232 14 H 2.372912 2.817390 3.486467 3.469333 2.142570 15 H 2.286442 3.234761 3.555135 3.829253 2.145604 16 H 2.705396 2.175179 1.087912 2.151176 3.020405 6 7 8 9 10 6 C 0.000000 7 H 3.055011 0.000000 8 H 2.412587 3.107889 0.000000 9 H 2.457842 2.521809 1.812534 0.000000 10 H 3.260598 2.532532 4.312363 4.410056 0.000000 11 H 3.675941 3.780487 4.394606 5.162295 1.808914 12 H 2.152312 3.808344 4.205497 4.399540 2.368776 13 H 2.144074 4.177295 3.346839 4.265291 3.138607 14 H 1.086068 2.960007 3.086194 2.418872 3.435844 15 H 1.086629 3.898921 2.278899 2.598663 4.278957 16 H 3.361878 3.110136 2.516586 3.772491 3.105488 11 12 13 14 15 11 H 0.000000 12 H 2.616656 0.000000 13 H 2.437526 1.811929 0.000000 14 H 4.299078 2.458536 3.078523 0.000000 15 H 4.426411 2.963072 2.453352 1.816884 0.000000 16 H 2.517876 3.862138 2.886708 4.170852 3.763780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.592550 -0.508584 -0.166647 2 6 0 -0.516337 -1.200765 0.369792 3 6 0 0.672726 -1.112237 -0.390122 4 6 0 1.665959 -0.334945 0.176972 5 6 0 0.594495 1.408577 -0.100403 6 6 0 -0.795127 1.308812 0.110588 7 1 0 -0.475120 -1.427001 1.431956 8 1 0 -1.716421 -0.459311 -1.247917 9 1 0 -2.527549 -0.414894 0.372384 10 1 0 1.792018 -0.312296 1.255223 11 1 0 2.571881 -0.088646 -0.361553 12 1 0 1.203428 1.900275 0.647614 13 1 0 0.946078 1.564188 -1.114175 14 1 0 -1.163197 1.435457 1.124506 15 1 0 -1.456802 1.723074 -0.645280 16 1 0 0.650681 -1.285998 -1.463841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5238463 4.0266499 2.4498403 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6134253444 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000848 0.000573 0.003950 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.139115105473 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0066 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 0.000838716 -0.006198837 0.001271090 2 6 0.004631899 0.000831919 0.000691141 3 6 -0.005083768 0.002051723 -0.000738986 4 6 -0.001203211 -0.005803760 0.000680169 5 6 0.007341197 0.001680878 0.000946918 6 6 -0.006585831 0.003780321 -0.001120070 7 1 0.000001097 0.001324291 0.000302293 8 1 -0.001196941 -0.001793113 -0.000704948 9 1 -0.000147840 0.000057564 -0.000158402 10 1 -0.000649344 -0.003887841 -0.000048531 11 1 0.000320020 0.000020494 0.000158107 12 1 0.001477618 0.004222353 -0.001942163 13 1 0.000495161 -0.000486090 0.000020110 14 1 -0.000437433 -0.000655910 0.000161592 15 1 -0.000107770 0.003383080 0.000741874 16 1 0.000306429 0.001472928 -0.000260196 ------------------------------------------------------------------- Cartesian Forces: Max 0.007341197 RMS 0.002533344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007288419 RMS 0.001861395 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15029 0.00739 0.00900 0.01310 0.01654 Eigenvalues --- 0.02103 0.02320 0.02459 0.03145 0.03345 Eigenvalues --- 0.03469 0.03659 0.05063 0.06162 0.06618 Eigenvalues --- 0.08116 0.08466 0.08579 0.08742 0.09141 Eigenvalues --- 0.10167 0.10465 0.11117 0.11195 0.12068 Eigenvalues --- 0.13641 0.15714 0.18689 0.24189 0.26215 Eigenvalues --- 0.26698 0.26751 0.27178 0.27485 0.27505 Eigenvalues --- 0.28024 0.28063 0.29193 0.41572 0.64455 Eigenvalues --- 0.71535 0.72781 Eigenvectors required to have negative eigenvalues: D18 A21 D17 A20 D20 1 0.51856 0.24857 0.23651 0.22183 0.21267 D24 A22 D22 R10 A19 1 0.21125 0.20470 0.20151 -0.19130 0.18965 RFO step: Lambda0=4.307142366D-04 Lambda=-1.77593736D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05161988 RMS(Int)= 0.00182198 Iteration 2 RMS(Cart)= 0.00211968 RMS(Int)= 0.00043628 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00043628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62197 0.00240 0.00000 -0.00548 -0.00531 2.61666 R2 2.05878 0.00012 0.00000 -0.01107 -0.01074 2.04803 R3 2.04716 0.00020 0.00000 0.00102 0.00102 2.04818 R4 2.67193 -0.00425 0.00000 0.00011 0.00007 2.67200 R5 2.05370 -0.00003 0.00000 -0.00046 -0.00046 2.05324 R6 2.61322 0.00322 0.00000 -0.00127 -0.00095 2.61227 R7 2.05586 -0.00001 0.00000 -0.00194 -0.00194 2.05391 R8 2.05192 0.00211 0.00000 0.00947 0.00982 2.06174 R9 2.04524 0.00034 0.00000 -0.00070 -0.00070 2.04454 R10 2.66278 0.00679 0.00000 -0.00115 -0.00125 2.66154 R11 2.04588 0.00049 0.00000 0.00149 0.00112 2.04700 R12 2.04890 0.00027 0.00000 0.00169 0.00169 2.05059 R13 2.05237 0.00008 0.00000 -0.00101 -0.00101 2.05137 R14 2.05343 0.00040 0.00000 -0.00351 -0.00377 2.04966 R15 4.30649 -0.00546 0.00000 -0.11020 -0.11046 4.19604 R16 4.47634 -0.00729 0.00000 -0.19157 -0.19156 4.28478 A1 2.08803 -0.00085 0.00000 0.02497 0.02535 2.11338 A2 2.11792 -0.00001 0.00000 -0.00720 -0.00770 2.11023 A3 1.97338 0.00014 0.00000 0.00010 -0.00056 1.97281 A4 1.99684 -0.00119 0.00000 0.00549 0.00558 2.00242 A5 2.10731 0.00097 0.00000 0.00242 0.00236 2.10967 A6 2.10182 0.00018 0.00000 -0.00172 -0.00191 2.09991 A7 2.00294 -0.00107 0.00000 -0.00245 -0.00235 2.00058 A8 2.09832 0.00005 0.00000 0.00187 0.00164 2.09996 A9 2.10490 0.00105 0.00000 0.00990 0.00976 2.11466 A10 2.09709 -0.00173 0.00000 -0.00122 -0.00077 2.09632 A11 2.12359 0.00047 0.00000 0.00118 0.00087 2.12446 A12 1.97380 0.00051 0.00000 0.00845 0.00812 1.98191 A13 2.07531 -0.00098 0.00000 0.01344 0.01333 2.08864 A14 2.06004 0.00071 0.00000 0.00236 0.00229 2.06233 A15 1.98063 -0.00044 0.00000 -0.00320 -0.00312 1.97751 A16 2.05528 0.00037 0.00000 0.00208 0.00170 2.05698 A17 2.05937 -0.00071 0.00000 0.02512 0.02469 2.08406 A18 1.98076 -0.00060 0.00000 0.00258 0.00229 1.98305 A19 1.33656 -0.00310 0.00000 0.01139 0.01087 1.34743 A20 1.30355 -0.00134 0.00000 0.06708 0.06727 1.37082 A21 1.46336 -0.00164 0.00000 -0.00964 -0.01112 1.45224 A22 1.45879 -0.00022 0.00000 0.04413 0.04196 1.50075 D1 0.61825 0.00167 0.00000 -0.05202 -0.05184 0.56641 D2 -2.93377 0.00158 0.00000 -0.03681 -0.03672 -2.97049 D3 -3.03004 0.00005 0.00000 -0.01119 -0.01093 -3.04098 D4 -0.29888 -0.00005 0.00000 0.00402 0.00419 -0.29469 D5 -2.06618 -0.00139 0.00000 -0.00252 -0.00195 -2.06813 D6 1.54270 0.00011 0.00000 -0.03741 -0.03718 1.50552 D7 1.89341 -0.00007 0.00000 -0.04798 -0.04800 1.84542 D8 -0.83916 -0.00037 0.00000 -0.07377 -0.07374 -0.91290 D9 -0.83916 -0.00018 0.00000 -0.06420 -0.06411 -0.90327 D10 2.71146 -0.00048 0.00000 -0.08999 -0.08986 2.62160 D11 0.60650 0.00165 0.00000 -0.04958 -0.04949 0.55701 D12 -3.00557 -0.00011 0.00000 -0.02638 -0.02636 -3.03192 D13 -2.94579 0.00169 0.00000 -0.02575 -0.02560 -2.97140 D14 -0.27467 -0.00007 0.00000 -0.00255 -0.00247 -0.27715 D15 -2.03586 -0.00132 0.00000 -0.01719 -0.01721 -2.05307 D16 1.53851 0.00025 0.00000 -0.03693 -0.03695 1.50156 D17 -0.33142 -0.00028 0.00000 -0.03176 -0.03152 -0.36293 D18 2.14996 -0.00195 0.00000 0.01514 0.01602 2.16598 D19 -2.84576 0.00106 0.00000 -0.05167 -0.05186 -2.89763 D20 -0.36439 -0.00061 0.00000 -0.00477 -0.00433 -0.36871 D21 1.79363 0.00076 0.00000 -0.05003 -0.05008 1.74355 D22 -1.94821 -0.00011 0.00000 -0.02942 -0.02917 -1.97737 D23 1.79258 0.00093 0.00000 -0.05352 -0.05391 1.73867 D24 -1.98223 -0.00032 0.00000 -0.00919 -0.00896 -1.99119 D25 0.59072 -0.00173 0.00000 0.04711 0.04769 0.63841 D26 0.60415 -0.00165 0.00000 0.05290 0.05346 0.65762 Item Value Threshold Converged? Maximum Force 0.007288 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.181655 0.001800 NO RMS Displacement 0.051105 0.001200 NO Predicted change in Energy=-7.587519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537775 0.640179 0.232280 2 6 0 -0.444043 1.258332 -0.349924 3 6 0 0.769735 1.102997 0.358522 4 6 0 1.662149 0.216776 -0.215161 5 6 0 0.504156 -1.438296 0.094289 6 6 0 -0.873924 -1.235324 -0.113931 7 1 0 -0.433736 1.489118 -1.411611 8 1 0 -1.621860 0.549513 1.308975 9 1 0 -2.497098 0.615980 -0.271546 10 1 0 1.697364 0.100347 -1.299385 11 1 0 2.581892 -0.064989 0.280056 12 1 0 1.083534 -1.981219 -0.642550 13 1 0 0.851498 -1.590918 1.110931 14 1 0 -1.250553 -1.314111 -1.128984 15 1 0 -1.580826 -1.567007 0.638865 16 1 0 0.823587 1.350225 1.415543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384675 0.000000 3 C 2.356849 1.413959 0.000000 4 C 3.258679 2.353517 1.382354 0.000000 5 C 2.916947 2.892785 2.568758 2.043519 0.000000 6 C 2.019423 2.541418 2.896993 2.924125 1.408424 7 H 2.154525 1.086530 2.175040 2.728200 3.423029 8 H 1.083772 2.154442 2.632381 3.635714 3.153853 9 H 1.083848 2.152625 3.362494 4.178741 3.655326 10 H 3.619882 2.613050 2.148129 1.091026 2.394472 11 H 4.179857 3.362192 2.157374 1.081924 2.497493 12 H 3.808978 3.593579 3.257760 2.312712 1.083226 13 H 3.385033 3.454091 2.798211 2.383995 1.085127 14 H 2.398914 2.806217 3.483769 3.415043 2.142620 15 H 2.244735 3.201956 3.568284 3.798438 2.158768 16 H 2.735015 2.175363 1.086883 2.155711 3.102192 6 7 8 9 10 6 C 0.000000 7 H 3.049643 0.000000 8 H 2.402022 3.113853 0.000000 9 H 2.467156 2.513878 1.807901 0.000000 10 H 3.130630 2.546147 4.245297 4.349235 0.000000 11 H 3.669820 3.790910 4.371250 5.154040 1.817790 12 H 2.160427 3.864816 4.187149 4.438920 2.267407 13 H 2.145651 4.183499 3.276915 4.242021 3.063575 14 H 1.085536 2.933456 3.091053 2.452412 3.274133 15 H 1.084632 3.854889 2.220448 2.536501 4.157333 16 H 3.450492 3.097249 2.575404 3.796358 3.113923 11 12 13 14 15 11 H 0.000000 12 H 2.601579 0.000000 13 H 2.452157 1.811318 0.000000 14 H 4.270051 2.475805 3.084227 0.000000 15 H 4.439936 2.985367 2.477826 1.816130 0.000000 16 H 2.526618 3.924517 2.957007 4.227926 3.859362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.607888 -0.440182 -0.186344 2 6 0 -0.578886 -1.175830 0.376952 3 6 0 0.626274 -1.169714 -0.362527 4 6 0 1.629909 -0.387933 0.178248 5 6 0 0.664493 1.387646 -0.123851 6 6 0 -0.722080 1.348524 0.120159 7 1 0 -0.568413 -1.395994 1.440891 8 1 0 -1.708273 -0.350735 -1.261743 9 1 0 -2.544759 -0.299594 0.340187 10 1 0 1.706018 -0.265942 1.259758 11 1 0 2.563240 -0.219961 -0.342559 12 1 0 1.321594 1.866502 0.591896 13 1 0 1.001201 1.488974 -1.150428 14 1 0 -1.061027 1.480416 1.142954 15 1 0 -1.404617 1.752979 -0.619426 16 1 0 0.624101 -1.431716 -1.417357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4809655 4.0688778 2.4506410 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6673652334 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.006632 0.002207 0.022686 Ang= 2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.138609437713 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0066 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 0.000014819 -0.001577303 -0.003408884 2 6 0.000123996 0.000229586 0.000663087 3 6 -0.000195926 0.000119717 0.001023862 4 6 -0.001310138 -0.003367066 -0.003615756 5 6 0.001338352 0.001324282 0.004102610 6 6 -0.001200529 -0.000074657 -0.001507734 7 1 -0.000121278 0.000917209 -0.000082451 8 1 -0.000405270 -0.000202547 0.001558805 9 1 -0.000475582 -0.000060317 0.000046794 10 1 0.001612078 -0.000464303 0.001581087 11 1 -0.000012410 -0.000346512 0.000131407 12 1 0.000344704 0.003985483 -0.001924030 13 1 -0.000229131 -0.001572879 0.000047649 14 1 -0.000542622 -0.000575584 0.000215107 15 1 0.000831644 0.001219635 0.001280446 16 1 0.000227294 0.000445256 -0.000112000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102610 RMS 0.001458519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004406404 RMS 0.001228025 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14926 0.00563 0.00843 0.01268 0.01668 Eigenvalues --- 0.02104 0.02332 0.02567 0.03144 0.03364 Eigenvalues --- 0.03530 0.03698 0.05064 0.06194 0.07149 Eigenvalues --- 0.08198 0.08509 0.08606 0.08784 0.09094 Eigenvalues --- 0.10193 0.10487 0.11121 0.11247 0.12056 Eigenvalues --- 0.13739 0.15636 0.18744 0.24189 0.26225 Eigenvalues --- 0.26705 0.26821 0.27179 0.27491 0.27530 Eigenvalues --- 0.28063 0.28065 0.29194 0.41596 0.64459 Eigenvalues --- 0.71539 0.72786 Eigenvectors required to have negative eigenvalues: D18 A21 D17 D20 A20 1 0.52554 0.25073 0.24178 0.21831 0.21705 D24 D22 A19 A22 R10 1 0.21618 0.20498 0.19432 0.19211 -0.18920 RFO step: Lambda0=1.002721029D-05 Lambda=-1.33582529D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05442275 RMS(Int)= 0.00171490 Iteration 2 RMS(Cart)= 0.00194199 RMS(Int)= 0.00028248 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00028248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61666 0.00079 0.00000 -0.00250 -0.00238 2.61427 R2 2.04803 0.00295 0.00000 0.01759 0.01769 2.06572 R3 2.04818 0.00040 0.00000 -0.00411 -0.00411 2.04407 R4 2.67200 0.00066 0.00000 0.00392 0.00395 2.67594 R5 2.05324 0.00027 0.00000 -0.00040 -0.00040 2.05284 R6 2.61227 0.00173 0.00000 0.00682 0.00691 2.61918 R7 2.05391 0.00000 0.00000 -0.00181 -0.00181 2.05211 R8 2.06174 -0.00252 0.00000 -0.01515 -0.01506 2.04668 R9 2.04454 0.00014 0.00000 0.00442 0.00442 2.04896 R10 2.66154 0.00103 0.00000 0.00143 0.00136 2.66289 R11 2.04700 0.00125 0.00000 0.01162 0.01151 2.05851 R12 2.05059 0.00019 0.00000 -0.00083 -0.00083 2.04977 R13 2.05137 0.00003 0.00000 -0.00136 -0.00136 2.05001 R14 2.04966 -0.00065 0.00000 -0.00796 -0.00810 2.04156 R15 4.19604 -0.00164 0.00000 -0.11664 -0.11665 4.07939 R16 4.28478 -0.00272 0.00000 -0.11793 -0.11801 4.16677 A1 2.11338 -0.00169 0.00000 -0.01507 -0.01537 2.09800 A2 2.11023 0.00112 0.00000 0.01968 0.01929 2.12952 A3 1.97281 0.00008 0.00000 0.01371 0.01348 1.98629 A4 2.00242 -0.00032 0.00000 -0.00329 -0.00314 1.99928 A5 2.10967 0.00047 0.00000 0.01216 0.01200 2.12166 A6 2.09991 -0.00020 0.00000 0.00063 0.00045 2.10036 A7 2.00058 -0.00023 0.00000 -0.00311 -0.00237 1.99821 A8 2.09996 -0.00003 0.00000 0.00161 0.00125 2.10122 A9 2.11466 0.00028 0.00000 0.00069 0.00039 2.11504 A10 2.09632 0.00040 0.00000 0.01129 0.01171 2.10803 A11 2.12446 -0.00015 0.00000 -0.01377 -0.01416 2.11030 A12 1.98191 -0.00036 0.00000 -0.00718 -0.00748 1.97443 A13 2.08864 -0.00174 0.00000 -0.01713 -0.01785 2.07079 A14 2.06233 0.00051 0.00000 -0.00246 -0.00234 2.05999 A15 1.97751 0.00055 0.00000 0.00830 0.00852 1.98604 A16 2.05698 0.00056 0.00000 0.00695 0.00656 2.06354 A17 2.08406 -0.00041 0.00000 0.01029 0.01003 2.09409 A18 1.98305 -0.00006 0.00000 0.00417 0.00395 1.98700 A19 1.34743 0.00179 0.00000 0.07298 0.07286 1.42029 A20 1.37082 -0.00441 0.00000 -0.06724 -0.06738 1.30344 A21 1.45224 0.00318 0.00000 0.07311 0.07286 1.52510 A22 1.50075 -0.00252 0.00000 -0.04090 -0.04087 1.45988 D1 0.56641 0.00171 0.00000 -0.06160 -0.06199 0.50442 D2 -2.97049 0.00154 0.00000 -0.03655 -0.03654 -3.00702 D3 -3.04098 0.00049 0.00000 -0.01170 -0.01204 -3.05301 D4 -0.29469 0.00032 0.00000 0.01336 0.01342 -0.28127 D5 -2.06813 0.00036 0.00000 0.02130 0.02070 -2.04743 D6 1.50552 0.00118 0.00000 -0.02722 -0.02763 1.47789 D7 1.84542 0.00021 0.00000 -0.02276 -0.02242 1.82299 D8 -0.91290 0.00010 0.00000 -0.02067 -0.02053 -0.93343 D9 -0.90327 0.00022 0.00000 -0.05051 -0.05040 -0.95367 D10 2.62160 0.00010 0.00000 -0.04841 -0.04850 2.57310 D11 0.55701 0.00070 0.00000 0.01078 0.01072 0.56774 D12 -3.03192 0.00030 0.00000 -0.01631 -0.01646 -3.04838 D13 -2.97140 0.00074 0.00000 0.00888 0.00901 -2.96239 D14 -0.27715 0.00034 0.00000 -0.01821 -0.01817 -0.29532 D15 -2.05307 -0.00041 0.00000 -0.03847 -0.03894 -2.09201 D16 1.50156 -0.00007 0.00000 -0.01136 -0.01161 1.48995 D17 -0.36293 0.00033 0.00000 -0.01241 -0.01232 -0.37525 D18 2.16598 0.00048 0.00000 0.02596 0.02603 2.19201 D19 -2.89763 0.00132 0.00000 0.00463 0.00474 -2.89289 D20 -0.36871 0.00147 0.00000 0.04300 0.04309 -0.32563 D21 1.74355 0.00051 0.00000 -0.04999 -0.04970 1.69385 D22 -1.97737 -0.00040 0.00000 -0.06924 -0.06913 -2.04651 D23 1.73867 0.00020 0.00000 -0.04893 -0.04843 1.69024 D24 -1.99119 0.00055 0.00000 -0.01128 -0.01092 -2.00210 D25 0.63841 -0.00047 0.00000 0.06610 0.06598 0.70439 D26 0.65762 -0.00139 0.00000 0.00845 0.00930 0.66692 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.161239 0.001800 NO RMS Displacement 0.053991 0.001200 NO Predicted change in Energy=-7.147265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.541506 0.638880 0.205957 2 6 0 -0.448119 1.272035 -0.357473 3 6 0 0.767507 1.082093 0.343506 4 6 0 1.641650 0.187817 -0.254128 5 6 0 0.506617 -1.401151 0.157345 6 6 0 -0.870099 -1.239165 -0.095821 7 1 0 -0.438416 1.567440 -1.402810 8 1 0 -1.580514 0.464189 1.284337 9 1 0 -2.511765 0.636078 -0.272176 10 1 0 1.683953 0.090433 -1.331968 11 1 0 2.564692 -0.100797 0.236095 12 1 0 1.118771 -1.906929 -0.588353 13 1 0 0.818405 -1.588096 1.179300 14 1 0 -1.211934 -1.287557 -1.124236 15 1 0 -1.596201 -1.590608 0.622798 16 1 0 0.831060 1.306941 1.403997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383415 0.000000 3 C 2.355185 1.416049 0.000000 4 C 3.247710 2.356553 1.386009 0.000000 5 C 2.891176 2.884871 2.503841 1.995602 0.000000 6 C 2.017154 2.559815 2.874542 2.893133 1.409141 7 H 2.160362 1.086318 2.177023 2.747636 3.484207 8 H 1.093134 2.151854 2.603876 3.581285 3.017570 9 H 1.081675 2.161100 3.366246 4.177573 3.666800 10 H 3.615190 2.625177 2.151854 1.083057 2.414331 11 H 4.172397 3.363632 2.154214 1.084262 2.435733 12 H 3.766848 3.551656 3.150555 2.184736 1.089315 13 H 3.387624 3.485126 2.798401 2.426173 1.084690 14 H 2.364147 2.779002 3.418727 3.328177 2.146805 15 H 2.268780 3.236317 3.578889 3.796772 2.162033 16 H 2.740562 2.177222 1.085927 2.158442 2.998861 6 7 8 9 10 6 C 0.000000 7 H 3.125955 0.000000 8 H 2.304548 3.121268 0.000000 9 H 2.498540 2.538611 1.821951 0.000000 10 H 3.133539 2.586700 4.200178 4.361759 0.000000 11 H 3.633708 3.806269 4.312859 5.154778 1.808616 12 H 2.155017 3.893508 4.051581 4.443832 2.204960 13 H 2.144465 4.266649 3.158753 4.259549 3.142149 14 H 1.084818 2.971017 3.000949 2.473043 3.213748 15 H 1.080348 3.926426 2.158720 2.568534 4.172101 16 H 3.409699 3.091536 2.557390 3.799222 3.113330 11 12 13 14 15 11 H 0.000000 12 H 2.456118 0.000000 13 H 2.480164 1.821118 0.000000 14 H 4.185906 2.470420 3.085268 0.000000 15 H 4.436452 2.989652 2.477907 1.814285 0.000000 16 H 2.520158 3.792255 2.903771 4.158992 3.859749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.620481 -0.383446 -0.178688 2 6 0 -0.618624 -1.184696 0.339113 3 6 0 0.594909 -1.154350 -0.390004 4 6 0 1.604332 -0.414089 0.205057 5 6 0 0.704771 1.334205 -0.136541 6 6 0 -0.674497 1.367523 0.150144 7 1 0 -0.627719 -1.507528 1.376313 8 1 0 -1.658814 -0.174796 -1.251039 9 1 0 -2.568378 -0.252692 0.325707 10 1 0 1.685738 -0.354140 1.283385 11 1 0 2.547908 -0.249434 -0.303054 12 1 0 1.401709 1.724297 0.604212 13 1 0 1.016477 1.502278 -1.161794 14 1 0 -0.981318 1.436380 1.188388 15 1 0 -1.358009 1.841009 -0.539620 16 1 0 0.599940 -1.356261 -1.456983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5494375 4.0883995 2.4813973 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0288594371 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.012562 0.000832 0.014680 Ang= -2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.139402930682 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0066 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 0.001553266 -0.007762647 0.005839565 2 6 0.003835028 0.002670252 0.000142986 3 6 -0.004223355 0.004175960 -0.001817808 4 6 -0.000625239 -0.003669873 0.006586458 5 6 0.006740106 -0.001553089 -0.004654427 6 6 -0.004414881 0.006156861 -0.005149797 7 1 -0.000335331 -0.000357705 0.000171594 8 1 -0.003152053 0.004773128 -0.000748146 9 1 0.000240020 -0.000206768 -0.000335019 10 1 0.000245941 -0.000864141 -0.002086714 11 1 0.001187644 0.000668575 -0.000248298 12 1 -0.001812802 -0.001610351 0.000608247 13 1 0.000872228 0.000662645 -0.000214514 14 1 -0.000267292 -0.003075662 -0.000352402 15 1 0.000021341 -0.000072201 0.002073087 16 1 0.000135379 0.000065017 0.000185188 ------------------------------------------------------------------- Cartesian Forces: Max 0.007762647 RMS 0.002993832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008978037 RMS 0.002770759 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14754 -0.01390 0.00877 0.01264 0.01663 Eigenvalues --- 0.02103 0.02359 0.02570 0.03167 0.03401 Eigenvalues --- 0.03530 0.03751 0.05080 0.06246 0.08212 Eigenvalues --- 0.08493 0.08614 0.08789 0.09008 0.09946 Eigenvalues --- 0.10365 0.10608 0.11158 0.11357 0.12126 Eigenvalues --- 0.14720 0.15673 0.19018 0.24193 0.26346 Eigenvalues --- 0.26709 0.26880 0.27181 0.27493 0.27679 Eigenvalues --- 0.28062 0.28448 0.29389 0.41713 0.64472 Eigenvalues --- 0.71535 0.72910 Eigenvectors required to have negative eigenvalues: D18 D17 A20 D22 A21 1 -0.51971 -0.24970 -0.23164 -0.23115 -0.22952 D24 R15 D20 A22 R10 1 -0.22377 -0.22041 -0.21143 -0.20060 0.18617 RFO step: Lambda0=1.252196034D-04 Lambda=-1.42947387D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.07004151 RMS(Int)= 0.00253367 Iteration 2 RMS(Cart)= 0.00324112 RMS(Int)= 0.00070583 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00070582 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61427 0.00241 0.00000 -0.00364 -0.00397 2.61030 R2 2.06572 -0.00479 0.00000 -0.01600 -0.01566 2.05007 R3 2.04407 -0.00007 0.00000 -0.00238 -0.00238 2.04169 R4 2.67594 -0.00318 0.00000 0.00171 0.00107 2.67701 R5 2.05284 -0.00027 0.00000 -0.00131 -0.00131 2.05153 R6 2.61918 0.00354 0.00000 0.00527 0.00520 2.62438 R7 2.05211 0.00020 0.00000 -0.00222 -0.00222 2.04989 R8 2.04668 0.00655 0.00000 0.01959 0.01999 2.06667 R9 2.04896 0.00072 0.00000 0.00301 0.00301 2.05197 R10 2.66289 0.00535 0.00000 0.00112 0.00171 2.66460 R11 2.05851 -0.00410 0.00000 -0.01722 -0.01722 2.04128 R12 2.04977 -0.00007 0.00000 0.00493 0.00493 2.05469 R13 2.05001 0.00056 0.00000 -0.00601 -0.00601 2.04400 R14 2.04156 0.00416 0.00000 0.01441 0.01456 2.05612 R15 4.07939 0.00039 0.00000 -0.16064 -0.16094 3.91845 R16 4.16677 -0.00150 0.00000 -0.18852 -0.18838 3.97839 A1 2.09800 0.00054 0.00000 0.01010 0.01052 2.10853 A2 2.12952 -0.00073 0.00000 0.00531 0.00382 2.13334 A3 1.98629 -0.00003 0.00000 0.01250 0.01078 1.99707 A4 1.99928 -0.00131 0.00000 0.00435 0.00420 2.00347 A5 2.12166 0.00023 0.00000 0.00504 0.00492 2.12658 A6 2.10036 0.00080 0.00000 0.00012 -0.00011 2.10025 A7 1.99821 -0.00055 0.00000 -0.01107 -0.01177 1.98644 A8 2.10122 0.00011 0.00000 0.00651 0.00687 2.10808 A9 2.11504 0.00022 0.00000 0.00412 0.00441 2.11945 A10 2.10803 -0.00259 0.00000 -0.00438 -0.00420 2.10383 A11 2.11030 0.00105 0.00000 -0.00684 -0.00738 2.10291 A12 1.97443 0.00044 0.00000 -0.00640 -0.00690 1.96753 A13 2.07079 0.00230 0.00000 0.02406 0.02359 2.09437 A14 2.05999 -0.00086 0.00000 -0.02190 -0.02212 2.03786 A15 1.98604 -0.00100 0.00000 -0.01106 -0.01061 1.97542 A16 2.06354 0.00046 0.00000 0.01807 0.01793 2.08147 A17 2.09409 -0.00252 0.00000 -0.00759 -0.00920 2.08489 A18 1.98700 0.00027 0.00000 0.01770 0.01794 2.00494 A19 1.42029 -0.00790 0.00000 -0.00770 -0.00849 1.41180 A20 1.30344 0.00679 0.00000 0.09019 0.09029 1.39373 A21 1.52510 -0.00898 0.00000 -0.07038 -0.07020 1.45490 A22 1.45988 0.00716 0.00000 0.10530 0.10399 1.56387 D1 0.50442 0.00108 0.00000 -0.09454 -0.09414 0.41028 D2 -3.00702 0.00044 0.00000 -0.06728 -0.06725 -3.07427 D3 -3.05301 0.00043 0.00000 -0.01177 -0.01116 -3.06417 D4 -0.28127 -0.00021 0.00000 0.01549 0.01573 -0.26554 D5 -2.04743 -0.00133 0.00000 0.02678 0.02775 -2.01968 D6 1.47789 -0.00055 0.00000 -0.04801 -0.04755 1.43034 D7 1.82299 -0.00064 0.00000 -0.05809 -0.05846 1.76453 D8 -0.93343 -0.00007 0.00000 -0.05763 -0.05788 -0.99131 D9 -0.95367 0.00012 0.00000 -0.08611 -0.08606 -1.03972 D10 2.57310 0.00069 0.00000 -0.08565 -0.08548 2.48762 D11 0.56774 0.00224 0.00000 0.00742 0.00737 0.57511 D12 -3.04838 -0.00035 0.00000 -0.03777 -0.03771 -3.08609 D13 -2.96239 0.00164 0.00000 0.00750 0.00735 -2.95503 D14 -0.29532 -0.00094 0.00000 -0.03768 -0.03773 -0.33305 D15 -2.09201 -0.00104 0.00000 -0.05610 -0.05628 -2.14829 D16 1.48995 0.00112 0.00000 -0.01402 -0.01424 1.47571 D17 -0.37525 0.00232 0.00000 -0.01026 -0.01008 -0.38533 D18 2.19201 -0.00095 0.00000 0.04870 0.04890 2.24091 D19 -2.89289 0.00194 0.00000 0.00859 0.00908 -2.88380 D20 -0.32563 -0.00133 0.00000 0.06755 0.06806 -0.25757 D21 1.69385 0.00261 0.00000 -0.02119 -0.01968 1.67417 D22 -2.04651 0.00296 0.00000 -0.04368 -0.04271 -2.08922 D23 1.69024 0.00140 0.00000 -0.08499 -0.08420 1.60604 D24 -2.00210 -0.00163 0.00000 -0.02788 -0.02721 -2.02931 D25 0.70439 -0.00394 0.00000 0.03831 0.04124 0.74563 D26 0.66692 -0.00149 0.00000 0.03852 0.04020 0.70712 Item Value Threshold Converged? Maximum Force 0.008978 0.000450 NO RMS Force 0.002771 0.000300 NO Maximum Displacement 0.241816 0.001800 NO RMS Displacement 0.068820 0.001200 NO Predicted change in Energy=-2.825442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539702 0.647840 0.247417 2 6 0 -0.459861 1.270287 -0.348005 3 6 0 0.767134 1.122093 0.344324 4 6 0 1.606122 0.159251 -0.201290 5 6 0 0.524728 -1.416497 0.110937 6 6 0 -0.845125 -1.236256 -0.170572 7 1 0 -0.467292 1.551188 -1.396632 8 1 0 -1.539096 0.430414 1.310253 9 1 0 -2.516869 0.624003 -0.212883 10 1 0 1.617063 -0.021616 -1.279809 11 1 0 2.552810 -0.079707 0.273855 12 1 0 1.152873 -1.953770 -0.584479 13 1 0 0.792351 -1.588724 1.150615 14 1 0 -1.187643 -1.302673 -1.194393 15 1 0 -1.585686 -1.509135 0.578404 16 1 0 0.862294 1.434904 1.378627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381312 0.000000 3 C 2.357074 1.416615 0.000000 4 C 3.215006 2.350364 1.388762 0.000000 5 C 2.922667 2.898077 2.560794 1.936460 0.000000 6 C 2.051090 2.542178 2.902810 2.820814 1.410046 7 H 2.160786 1.085623 2.176892 2.768642 3.473330 8 H 1.084848 2.149408 2.594250 3.500098 3.018080 9 H 1.080417 2.160376 3.367974 4.149119 3.676930 10 H 3.570120 2.617420 2.160615 1.093634 2.252346 11 H 4.156763 3.359372 2.153585 1.085855 2.434474 12 H 3.835413 3.612669 3.236109 2.194795 1.080201 13 H 3.355065 3.462346 2.828298 2.354843 1.087297 14 H 2.450972 2.804668 3.473945 3.305843 2.156167 15 H 2.182707 3.138615 3.537501 3.684979 2.163552 16 H 2.769240 2.180929 1.084753 2.162570 3.138706 6 7 8 9 10 6 C 0.000000 7 H 3.068521 0.000000 8 H 2.335001 3.119635 0.000000 9 H 2.501416 2.541988 1.820291 0.000000 10 H 2.961102 2.613790 4.107809 4.317934 0.000000 11 H 3.616777 3.817246 4.251828 5.141378 1.814626 12 H 2.162902 3.945790 4.064609 4.500001 2.105273 13 H 2.133330 4.234881 3.088374 4.207877 3.007147 14 H 1.081637 2.950310 3.066001 2.538166 3.084604 15 H 1.088053 3.810138 2.073553 2.458355 3.990397 16 H 3.528512 3.079510 2.603911 3.822199 3.123846 11 12 13 14 15 11 H 0.000000 12 H 2.491720 0.000000 13 H 2.478922 1.809361 0.000000 14 H 4.200284 2.504783 3.082412 0.000000 15 H 4.388982 3.008273 2.447207 1.828626 0.000000 16 H 2.524364 3.927001 3.033020 4.279837 3.911564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.654892 -0.208882 -0.214888 2 6 0 -0.764327 -1.081146 0.380152 3 6 0 0.445789 -1.271608 -0.331283 4 6 0 1.517067 -0.551945 0.181659 5 6 0 0.879232 1.245831 -0.151580 6 6 0 -0.484708 1.435263 0.151755 7 1 0 -0.825522 -1.331224 1.434806 8 1 0 -1.617126 -0.018532 -1.282238 9 1 0 -2.583244 0.078042 0.257485 10 1 0 1.594770 -0.360666 1.255628 11 1 0 2.484372 -0.577563 -0.311034 12 1 0 1.638629 1.612673 0.523385 13 1 0 1.163321 1.323151 -1.198256 14 1 0 -0.779036 1.607540 1.178220 15 1 0 -1.141973 1.878664 -0.593401 16 1 0 0.436838 -1.617162 -1.359487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5283287 4.1269219 2.4857895 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1460928736 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998076 0.017304 0.001973 0.059506 Ang= 7.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.140439257462 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0067 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 0.003176452 -0.004715217 -0.003810869 2 6 0.000816750 0.003841637 0.001700732 3 6 -0.002586459 -0.000381977 0.000253243 4 6 0.001653824 -0.003810925 -0.004395917 5 6 0.001697702 0.004312134 0.005547381 6 6 -0.004764200 0.001222587 0.002463263 7 1 -0.000441961 -0.000776710 -0.000463982 8 1 -0.003286556 0.005029765 0.002940498 9 1 -0.000692234 0.000929496 -0.000040266 10 1 0.003329974 0.004933959 -0.000317135 11 1 -0.000414808 -0.000574711 0.000274601 12 1 -0.000484213 -0.003478756 -0.003132989 13 1 0.000887538 -0.001545334 0.000535793 14 1 -0.000369815 -0.000339981 0.000219425 15 1 0.001828321 -0.004028250 -0.001891818 16 1 -0.000350315 -0.000617715 0.000118041 ------------------------------------------------------------------- Cartesian Forces: Max 0.005547381 RMS 0.002597892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005734774 RMS 0.002042016 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14702 0.00770 0.01213 0.01268 0.01666 Eigenvalues --- 0.02105 0.02364 0.02562 0.03186 0.03404 Eigenvalues --- 0.03528 0.03772 0.05091 0.06247 0.08252 Eigenvalues --- 0.08504 0.08627 0.08808 0.09018 0.10168 Eigenvalues --- 0.10466 0.10982 0.11271 0.11436 0.12122 Eigenvalues --- 0.15580 0.16183 0.19658 0.24207 0.26434 Eigenvalues --- 0.26715 0.26924 0.27180 0.27494 0.27754 Eigenvalues --- 0.28060 0.28744 0.30723 0.41753 0.64472 Eigenvalues --- 0.71533 0.72917 Eigenvectors required to have negative eigenvalues: D18 D17 A20 D22 A21 1 0.52123 0.24906 0.23470 0.23279 0.22914 D24 R15 D20 A22 R10 1 0.22630 0.22038 0.21442 0.19216 -0.18403 RFO step: Lambda0=4.188385430D-05 Lambda=-3.89168605D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06182955 RMS(Int)= 0.00304695 Iteration 2 RMS(Cart)= 0.00339456 RMS(Int)= 0.00065761 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00065758 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61030 0.00116 0.00000 0.00409 0.00432 2.61462 R2 2.05007 0.00365 0.00000 0.00462 0.00504 2.05510 R3 2.04169 0.00062 0.00000 0.00415 0.00415 2.04584 R4 2.67701 -0.00048 0.00000 -0.00285 -0.00291 2.67410 R5 2.05153 0.00025 0.00000 0.00150 0.00150 2.05303 R6 2.62438 0.00317 0.00000 -0.00672 -0.00635 2.61803 R7 2.04989 -0.00010 0.00000 0.00274 0.00274 2.05263 R8 2.06667 -0.00268 0.00000 -0.00929 -0.00884 2.05783 R9 2.05197 -0.00012 0.00000 -0.00354 -0.00354 2.04843 R10 2.66460 0.00351 0.00000 -0.00097 -0.00108 2.66353 R11 2.04128 0.00525 0.00000 0.00701 0.00656 2.04785 R12 2.05469 0.00098 0.00000 -0.00312 -0.00312 2.05157 R13 2.04400 -0.00007 0.00000 0.00420 0.00420 2.04820 R14 2.05612 -0.00288 0.00000 -0.00473 -0.00509 2.05103 R15 3.91845 0.00192 0.00000 0.18262 0.18234 4.10079 R16 3.97839 0.00234 0.00000 0.21887 0.21884 4.19723 A1 2.10853 -0.00032 0.00000 -0.00115 -0.00117 2.10735 A2 2.13334 -0.00014 0.00000 -0.00958 -0.01114 2.12220 A3 1.99707 -0.00042 0.00000 -0.01413 -0.01594 1.98113 A4 2.00347 0.00009 0.00000 -0.00208 -0.00190 2.00158 A5 2.12658 -0.00006 0.00000 -0.00971 -0.01005 2.11653 A6 2.10025 -0.00031 0.00000 0.00062 0.00012 2.10037 A7 1.98644 0.00004 0.00000 0.00998 0.01002 1.99647 A8 2.10808 -0.00050 0.00000 -0.00596 -0.00599 2.10209 A9 2.11945 0.00060 0.00000 -0.00468 -0.00469 2.11476 A10 2.10383 -0.00107 0.00000 -0.00157 -0.00114 2.10269 A11 2.10291 0.00070 0.00000 0.01131 0.01089 2.11380 A12 1.96753 0.00037 0.00000 0.00555 0.00506 1.97259 A13 2.09437 -0.00333 0.00000 -0.01256 -0.01238 2.08199 A14 2.03786 0.00166 0.00000 0.01636 0.01624 2.05410 A15 1.97542 0.00031 0.00000 0.00424 0.00443 1.97985 A16 2.08147 -0.00114 0.00000 -0.01229 -0.01268 2.06879 A17 2.08489 0.00214 0.00000 -0.00395 -0.00481 2.08008 A18 2.00494 -0.00115 0.00000 -0.01163 -0.01187 1.99308 A19 1.41180 0.00237 0.00000 -0.02807 -0.02882 1.38298 A20 1.39373 -0.00573 0.00000 -0.03840 -0.03859 1.35514 A21 1.45490 0.00373 0.00000 0.01957 0.01738 1.47228 A22 1.56387 -0.00441 0.00000 -0.04444 -0.04734 1.51653 D1 0.41028 0.00404 0.00000 0.11254 0.11262 0.52289 D2 -3.07427 0.00309 0.00000 0.07782 0.07784 -2.99643 D3 -3.06417 0.00077 0.00000 0.01921 0.01965 -3.04452 D4 -0.26554 -0.00018 0.00000 -0.01551 -0.01512 -0.28066 D5 -2.01968 -0.00059 0.00000 -0.02464 -0.02386 -2.04354 D6 1.43034 0.00239 0.00000 0.06125 0.06151 1.49185 D7 1.76453 0.00152 0.00000 0.06343 0.06330 1.82783 D8 -0.99131 0.00099 0.00000 0.06600 0.06590 -0.92541 D9 -1.03972 0.00240 0.00000 0.09978 0.09989 -0.93983 D10 2.48762 0.00187 0.00000 0.10235 0.10249 2.59011 D11 0.57511 0.00045 0.00000 0.00303 0.00301 0.57812 D12 -3.08609 0.00056 0.00000 0.03852 0.03864 -3.04745 D13 -2.95503 0.00072 0.00000 0.00016 0.00011 -2.95493 D14 -0.33305 0.00083 0.00000 0.03564 0.03574 -0.29731 D15 -2.14829 0.00050 0.00000 0.06386 0.06392 -2.08437 D16 1.47571 0.00027 0.00000 0.02910 0.02915 1.50486 D17 -0.38533 -0.00020 0.00000 0.02837 0.02873 -0.35660 D18 2.24091 -0.00087 0.00000 -0.03446 -0.03324 2.20767 D19 -2.88380 0.00184 0.00000 0.01345 0.01325 -2.87056 D20 -0.25757 0.00117 0.00000 -0.04938 -0.04872 -0.30630 D21 1.67417 0.00189 0.00000 0.05911 0.05918 1.73335 D22 -2.08922 0.00045 0.00000 0.07800 0.07845 -2.01077 D23 1.60604 0.00231 0.00000 0.09847 0.09804 1.70408 D24 -2.02931 0.00162 0.00000 0.03797 0.03829 -1.99102 D25 0.74563 -0.00254 0.00000 -0.08941 -0.08826 0.65737 D26 0.70712 -0.00305 0.00000 -0.05584 -0.05539 0.65173 Item Value Threshold Converged? Maximum Force 0.005735 0.000450 NO RMS Force 0.002042 0.000300 NO Maximum Displacement 0.195037 0.001800 NO RMS Displacement 0.063447 0.001200 NO Predicted change in Energy=-2.281742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542154 0.645524 0.224025 2 6 0 -0.447817 1.264289 -0.353818 3 6 0 0.766152 1.100086 0.354523 4 6 0 1.645241 0.195776 -0.218856 5 6 0 0.512142 -1.423385 0.104898 6 6 0 -0.867226 -1.238859 -0.118529 7 1 0 -0.436890 1.519826 -1.409697 8 1 0 -1.601740 0.514503 1.301971 9 1 0 -2.506428 0.623541 -0.267652 10 1 0 1.692480 0.081593 -1.300778 11 1 0 2.569242 -0.078545 0.277111 12 1 0 1.102602 -1.953079 -0.633432 13 1 0 0.839019 -1.597963 1.125338 14 1 0 -1.242736 -1.318597 -1.132130 15 1 0 -1.573398 -1.553020 0.643462 16 1 0 0.825611 1.349912 1.409934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383599 0.000000 3 C 2.356254 1.415072 0.000000 4 C 3.249293 2.353896 1.385402 0.000000 5 C 2.917998 2.890594 2.548478 2.002602 0.000000 6 C 2.030707 2.548924 2.891776 2.894950 1.409477 7 H 2.157559 1.086416 2.176227 2.739796 3.443421 8 H 1.087514 2.152988 2.616769 3.599637 3.107554 9 H 1.082614 2.157745 3.365112 4.173934 3.666124 10 H 3.620207 2.622284 2.153005 1.088955 2.373622 11 H 4.175006 3.362130 2.155527 1.083980 2.463719 12 H 3.805615 3.582379 3.226619 2.254753 1.083675 13 H 3.393463 3.469343 2.806945 2.382090 1.085644 14 H 2.405531 2.812288 3.477901 3.386415 2.149608 15 H 2.238415 3.193546 3.549078 3.763180 2.157854 16 H 2.740229 2.177102 1.086205 2.157957 3.080999 6 7 8 9 10 6 C 0.000000 7 H 3.076141 0.000000 8 H 2.373101 3.117803 0.000000 9 H 2.485509 2.527960 1.814956 0.000000 10 H 3.113422 2.571885 4.220616 4.357968 0.000000 11 H 3.648585 3.799597 4.335797 5.152875 1.812206 12 H 2.157651 3.877330 4.141040 4.449479 2.221079 13 H 2.141830 4.216036 3.232804 4.250591 3.071700 14 H 1.083859 2.963625 3.068222 2.473083 3.256450 15 H 1.085360 3.866458 2.170044 2.537340 4.137389 16 H 3.450164 3.094043 2.569357 3.800578 3.115775 11 12 13 14 15 11 H 0.000000 12 H 2.548333 0.000000 13 H 2.453934 1.813521 0.000000 14 H 4.249102 2.480298 3.083490 0.000000 15 H 4.412455 2.991903 2.460484 1.821268 0.000000 16 H 2.522702 3.893818 2.961611 4.226238 3.843142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.629638 -0.368739 -0.186253 2 6 0 -0.637219 -1.155344 0.371156 3 6 0 0.570691 -1.192463 -0.365055 4 6 0 1.597825 -0.441273 0.182711 5 6 0 0.735350 1.339464 -0.126361 6 6 0 -0.650172 1.382007 0.128877 7 1 0 -0.643624 -1.406256 1.428181 8 1 0 -1.691946 -0.232850 -1.263442 9 1 0 -2.565998 -0.189069 0.326584 10 1 0 1.687834 -0.333196 1.262545 11 1 0 2.542440 -0.322046 -0.335458 12 1 0 1.420760 1.768348 0.595180 13 1 0 1.062669 1.455741 -1.154935 14 1 0 -0.984354 1.524548 1.150031 15 1 0 -1.313338 1.804497 -0.619267 16 1 0 0.564534 -1.451631 -1.419870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5061997 4.0825905 2.4636723 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8216918484 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998676 -0.006586 -0.002620 -0.050957 Ang= -5.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.138231152102 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0066 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 0.001003176 -0.004401681 -0.000608293 2 6 0.001902657 0.001574633 0.000983216 3 6 -0.002545175 0.001151951 -0.000360836 4 6 -0.000376913 -0.004097085 -0.000803033 5 6 0.003344379 0.001941176 0.001687537 6 6 -0.003279085 0.002632122 -0.000031787 7 1 -0.000222048 0.000128904 -0.000033595 8 1 -0.001607240 0.001855550 0.000352260 9 1 -0.000151495 0.000192088 -0.000067382 10 1 0.001056967 0.000215089 0.000226825 11 1 0.000036777 -0.000184634 0.000064783 12 1 -0.000149968 0.000934752 -0.001643550 13 1 0.000379728 -0.000922918 0.000050366 14 1 -0.000300654 -0.000845338 0.000173086 15 1 0.000823063 -0.000311481 0.000043515 16 1 0.000085831 0.000136871 -0.000033112 ------------------------------------------------------------------- Cartesian Forces: Max 0.004401681 RMS 0.001461868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003022272 RMS 0.001063059 Search for a saddle point. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13595 0.00624 0.01128 0.01519 0.01644 Eigenvalues --- 0.02037 0.02128 0.02575 0.02933 0.03434 Eigenvalues --- 0.03517 0.03811 0.05062 0.06305 0.07521 Eigenvalues --- 0.08384 0.08586 0.08792 0.08813 0.10173 Eigenvalues --- 0.10301 0.10614 0.11219 0.11380 0.11909 Eigenvalues --- 0.14219 0.17226 0.19990 0.24213 0.26439 Eigenvalues --- 0.26712 0.26905 0.27168 0.27494 0.27765 Eigenvalues --- 0.28064 0.28761 0.31293 0.41607 0.64444 Eigenvalues --- 0.71541 0.72667 Eigenvectors required to have negative eigenvalues: D18 A21 D17 R15 D22 1 -0.49694 -0.28601 -0.23651 -0.23276 -0.20549 A20 D24 A19 R10 A17 1 -0.19967 -0.19893 -0.18928 0.18691 -0.15199 RFO step: Lambda0=1.646484374D-04 Lambda=-7.48453194D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04602366 RMS(Int)= 0.00142357 Iteration 2 RMS(Cart)= 0.00161139 RMS(Int)= 0.00042338 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00042338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61462 0.00113 0.00000 -0.00298 -0.00302 2.61161 R2 2.05510 0.00073 0.00000 0.00010 0.00005 2.05515 R3 2.04584 0.00016 0.00000 0.00067 0.00067 2.04651 R4 2.67410 -0.00156 0.00000 -0.00166 -0.00162 2.67248 R5 2.05303 0.00006 0.00000 0.00140 0.00140 2.05442 R6 2.61803 0.00236 0.00000 0.00126 0.00127 2.61930 R7 2.05263 0.00000 0.00000 -0.00009 -0.00009 2.05254 R8 2.05783 -0.00003 0.00000 -0.00229 -0.00234 2.05549 R9 2.04843 0.00011 0.00000 0.00032 0.00032 2.04874 R10 2.66353 0.00302 0.00000 -0.00155 -0.00157 2.66196 R11 2.04785 0.00112 0.00000 0.00342 0.00344 2.05129 R12 2.05157 0.00031 0.00000 0.00050 0.00050 2.05207 R13 2.04820 0.00000 0.00000 -0.00178 -0.00178 2.04642 R14 2.05103 -0.00043 0.00000 -0.00447 -0.00442 2.04661 R15 4.10079 -0.00126 0.00000 -0.01194 -0.01197 4.08882 R16 4.19723 -0.00240 0.00000 0.01186 0.01191 4.20914 A1 2.10735 -0.00101 0.00000 0.01132 0.01141 2.11876 A2 2.12220 0.00030 0.00000 -0.00433 -0.00420 2.11800 A3 1.98113 0.00008 0.00000 -0.00661 -0.00665 1.97448 A4 2.00158 -0.00063 0.00000 0.00560 0.00510 2.00668 A5 2.11653 0.00043 0.00000 -0.00572 -0.00564 2.11088 A6 2.10037 0.00004 0.00000 -0.00263 -0.00235 2.09801 A7 1.99647 -0.00059 0.00000 -0.00222 -0.00237 1.99410 A8 2.10209 0.00000 0.00000 0.00056 0.00065 2.10274 A9 2.11476 0.00057 0.00000 -0.00090 -0.00099 2.11377 A10 2.10269 -0.00142 0.00000 -0.00244 -0.00205 2.10064 A11 2.11380 0.00058 0.00000 -0.00234 -0.00243 2.11137 A12 1.97259 0.00037 0.00000 -0.00368 -0.00397 1.96863 A13 2.08199 -0.00145 0.00000 -0.01232 -0.01207 2.06992 A14 2.05410 0.00066 0.00000 0.00155 0.00145 2.05555 A15 1.97985 -0.00002 0.00000 -0.00273 -0.00287 1.97699 A16 2.06879 -0.00023 0.00000 0.00329 0.00306 2.07186 A17 2.08008 -0.00001 0.00000 -0.00079 -0.00019 2.07989 A18 1.99308 -0.00042 0.00000 0.00753 0.00727 2.00035 A19 1.38298 -0.00101 0.00000 0.01896 0.01781 1.40079 A20 1.35514 -0.00237 0.00000 0.00260 0.00177 1.35691 A21 1.47228 -0.00010 0.00000 0.00249 0.00128 1.47356 A22 1.51653 -0.00124 0.00000 0.03258 0.03116 1.54770 D1 0.52289 0.00222 0.00000 0.02121 0.02103 0.54392 D2 -2.99643 0.00176 0.00000 0.01313 0.01266 -2.98377 D3 -3.04452 0.00049 0.00000 0.02076 0.02108 -3.02344 D4 -0.28066 0.00003 0.00000 0.01268 0.01271 -0.26795 D5 -2.04354 -0.00053 0.00000 0.03858 0.03947 -2.00407 D6 1.49185 0.00099 0.00000 0.03891 0.03930 1.53115 D7 1.82783 0.00048 0.00000 0.02413 0.02341 1.85124 D8 -0.92541 0.00038 0.00000 0.03115 0.03080 -0.89462 D9 -0.93983 0.00085 0.00000 0.03288 0.03250 -0.90733 D10 2.59011 0.00075 0.00000 0.03990 0.03989 2.63000 D11 0.57812 0.00122 0.00000 0.02308 0.02301 0.60113 D12 -3.04745 0.00017 0.00000 0.00168 0.00203 -3.04542 D13 -2.95493 0.00118 0.00000 0.01636 0.01597 -2.93896 D14 -0.29731 0.00013 0.00000 -0.00504 -0.00501 -0.30231 D15 -2.08437 -0.00066 0.00000 0.00526 0.00603 -2.07835 D16 1.50486 0.00021 0.00000 0.02473 0.02506 1.52993 D17 -0.35660 0.00020 0.00000 0.03642 0.03662 -0.31997 D18 2.20767 -0.00115 0.00000 0.05746 0.05818 2.26584 D19 -2.87056 0.00155 0.00000 0.05988 0.05958 -2.81098 D20 -0.30630 0.00019 0.00000 0.08092 0.08113 -0.22516 D21 1.73335 0.00126 0.00000 0.04424 0.04366 1.77701 D22 -2.01077 0.00024 0.00000 0.02337 0.02335 -1.98742 D23 1.70408 0.00164 0.00000 0.05010 0.04958 1.75366 D24 -1.99102 0.00040 0.00000 0.06907 0.06908 -1.92194 D25 0.65737 -0.00154 0.00000 -0.06817 -0.06882 0.58855 D26 0.65173 -0.00185 0.00000 -0.05827 -0.05838 0.59335 Item Value Threshold Converged? Maximum Force 0.003022 0.000450 NO RMS Force 0.001063 0.000300 NO Maximum Displacement 0.134103 0.001800 NO RMS Displacement 0.045805 0.001200 NO Predicted change in Energy=-3.079537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555034 0.662976 0.206628 2 6 0 -0.445276 1.262567 -0.358049 3 6 0 0.757971 1.093191 0.365492 4 6 0 1.645434 0.195852 -0.207562 5 6 0 0.525807 -1.426582 0.081168 6 6 0 -0.861019 -1.245825 -0.087155 7 1 0 -0.417014 1.499982 -1.418586 8 1 0 -1.653220 0.553659 1.284194 9 1 0 -2.505194 0.634214 -0.312205 10 1 0 1.720043 0.111389 -1.289427 11 1 0 2.561927 -0.083527 0.299748 12 1 0 1.081364 -1.938883 -0.698066 13 1 0 0.890246 -1.642973 1.080947 14 1 0 -1.280961 -1.339351 -1.080943 15 1 0 -1.531516 -1.530135 0.714426 16 1 0 0.800544 1.325048 1.425759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382003 0.000000 3 C 2.358032 1.414214 0.000000 4 C 3.260791 2.351934 1.386074 0.000000 5 C 2.951591 2.892651 2.546369 1.992290 0.000000 6 C 2.052191 2.557001 2.880454 2.894000 1.408648 7 H 2.153367 1.087154 2.174627 2.724156 3.420957 8 H 1.087538 2.158388 2.636085 3.637922 3.180688 9 H 1.082968 2.154110 3.364250 4.175024 3.686270 10 H 3.642603 2.623220 2.151343 1.087719 2.381194 11 H 4.185130 3.359753 2.154820 1.084148 2.448951 12 H 3.812970 3.563078 3.229430 2.261828 1.085496 13 H 3.472928 3.506635 2.831248 2.368932 1.085910 14 H 2.396303 2.826822 3.488077 3.418104 2.150005 15 H 2.251255 3.182656 3.499335 3.731234 2.155068 16 H 2.733746 2.176681 1.086156 2.157930 3.074878 6 7 8 9 10 6 C 0.000000 7 H 3.083716 0.000000 8 H 2.397149 3.119094 0.000000 9 H 2.507690 2.516769 1.811309 0.000000 10 H 3.154262 2.551839 4.265914 4.368173 0.000000 11 H 3.635546 3.786062 4.375226 5.154160 1.808933 12 H 2.150905 3.819696 4.197626 4.430927 2.227383 13 H 2.142223 4.223122 3.366856 4.319198 3.063498 14 H 1.082919 2.987008 3.052202 2.446357 3.339781 15 H 1.083020 3.869555 2.163710 2.585813 4.157242 16 H 3.414541 3.098927 2.576051 3.798115 3.112986 11 12 13 14 15 11 H 0.000000 12 H 2.574888 0.000000 13 H 2.415918 1.813554 0.000000 14 H 4.272142 2.467106 3.078977 0.000000 15 H 4.361297 2.998225 2.451939 1.822780 0.000000 16 H 2.520805 3.904196 2.989330 4.208948 3.754540 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.661082 -0.306104 -0.168566 2 6 0 -0.688004 -1.123813 0.374023 3 6 0 0.507290 -1.208895 -0.377000 4 6 0 1.575079 -0.516215 0.171837 5 6 0 0.811753 1.303930 -0.099501 6 6 0 -0.578087 1.416151 0.100602 7 1 0 -0.685625 -1.361926 1.434777 8 1 0 -1.758908 -0.178703 -1.244177 9 1 0 -2.572302 -0.079972 0.371212 10 1 0 1.690323 -0.449177 1.251355 11 1 0 2.517843 -0.433955 -0.357129 12 1 0 1.479493 1.689191 0.664698 13 1 0 1.190360 1.439643 -1.108183 14 1 0 -0.946533 1.595118 1.103065 15 1 0 -1.192756 1.833965 -0.687145 16 1 0 0.476410 -1.444512 -1.436843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5137311 4.0564866 2.4530644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7275903278 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 -0.000677 -0.000627 0.023730 Ang= -2.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137812519201 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0066 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 0.000147363 -0.002736515 0.000000666 2 6 0.001244360 0.000731014 0.001134156 3 6 -0.002166777 0.001075017 -0.000217425 4 6 0.000458752 -0.003196477 0.000158908 5 6 0.002471647 0.000601397 0.000851177 6 6 -0.002765349 0.002224083 -0.000629687 7 1 -0.000149546 0.000585585 0.000009886 8 1 -0.000519747 0.001178949 -0.000402424 9 1 -0.000039291 -0.000240999 -0.000047931 10 1 0.000542955 -0.000642301 -0.000324126 11 1 0.000302251 -0.000143503 0.000160308 12 1 0.000121433 0.001521909 -0.001195588 13 1 0.000342419 -0.000147684 0.000086326 14 1 -0.000359226 -0.000904520 0.000076190 15 1 0.000144413 -0.000426265 0.000424291 16 1 0.000224342 0.000520310 -0.000084728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196477 RMS 0.001081915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002778435 RMS 0.000784193 Search for a saddle point. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13223 0.00453 0.01092 0.01378 0.01650 Eigenvalues --- 0.01941 0.02122 0.02579 0.02888 0.03427 Eigenvalues --- 0.03514 0.03793 0.05062 0.06317 0.07023 Eigenvalues --- 0.08340 0.08582 0.08757 0.08792 0.10161 Eigenvalues --- 0.10235 0.10601 0.11258 0.11369 0.11827 Eigenvalues --- 0.13789 0.16921 0.19885 0.24227 0.26441 Eigenvalues --- 0.26711 0.26900 0.27165 0.27495 0.27764 Eigenvalues --- 0.28063 0.28768 0.31273 0.41590 0.64452 Eigenvalues --- 0.71543 0.72573 Eigenvectors required to have negative eigenvalues: D18 R15 A21 D17 D22 1 0.45787 0.29537 0.29049 0.22373 0.21296 A20 R10 D21 D24 A19 1 0.19791 -0.19067 -0.16893 0.16258 0.16234 RFO step: Lambda0=7.547442774D-05 Lambda=-6.86676958D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06277458 RMS(Int)= 0.00278226 Iteration 2 RMS(Cart)= 0.00342627 RMS(Int)= 0.00082719 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00082718 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 0.00091 0.00000 -0.00458 -0.00462 2.60699 R2 2.05515 -0.00026 0.00000 -0.00364 -0.00367 2.05148 R3 2.04651 0.00006 0.00000 -0.00130 -0.00130 2.04522 R4 2.67248 -0.00085 0.00000 -0.00242 -0.00242 2.67006 R5 2.05442 0.00011 0.00000 0.00241 0.00241 2.05683 R6 2.61930 0.00241 0.00000 0.00684 0.00682 2.62612 R7 2.05254 0.00004 0.00000 -0.00031 -0.00031 2.05223 R8 2.05549 0.00091 0.00000 0.00414 0.00410 2.05960 R9 2.04874 0.00037 0.00000 0.00284 0.00284 2.05158 R10 2.66196 0.00278 0.00000 0.00260 0.00261 2.66457 R11 2.05129 0.00065 0.00000 0.00548 0.00551 2.05680 R12 2.05207 0.00022 0.00000 0.00278 0.00278 2.05485 R13 2.04642 0.00015 0.00000 -0.00352 -0.00352 2.04290 R14 2.04661 0.00018 0.00000 -0.00570 -0.00566 2.04095 R15 4.08882 -0.00077 0.00000 -0.03566 -0.03567 4.05315 R16 4.20914 -0.00221 0.00000 -0.06794 -0.06791 4.14123 A1 2.11876 -0.00104 0.00000 0.00403 0.00441 2.12317 A2 2.11800 0.00049 0.00000 0.00332 0.00327 2.12128 A3 1.97448 0.00020 0.00000 0.00293 0.00252 1.97700 A4 2.00668 -0.00013 0.00000 0.00748 0.00669 2.01337 A5 2.11088 0.00015 0.00000 -0.00266 -0.00257 2.10831 A6 2.09801 -0.00010 0.00000 -0.00259 -0.00219 2.09582 A7 1.99410 -0.00025 0.00000 0.00282 0.00206 1.99616 A8 2.10274 -0.00003 0.00000 -0.00065 -0.00026 2.10248 A9 2.11377 0.00028 0.00000 -0.00394 -0.00387 2.10990 A10 2.10064 -0.00100 0.00000 -0.00019 0.00027 2.10091 A11 2.11137 0.00047 0.00000 -0.00840 -0.00861 2.10276 A12 1.96863 0.00022 0.00000 -0.01082 -0.01153 1.95710 A13 2.06992 -0.00055 0.00000 -0.02012 -0.01933 2.05059 A14 2.05555 0.00011 0.00000 -0.00688 -0.00723 2.04833 A15 1.97699 0.00008 0.00000 0.00311 0.00251 1.97950 A16 2.07186 0.00022 0.00000 0.00793 0.00777 2.07963 A17 2.07989 -0.00034 0.00000 -0.00119 -0.00053 2.07936 A18 2.00035 -0.00033 0.00000 0.00675 0.00643 2.00678 A19 1.40079 -0.00054 0.00000 0.04349 0.04172 1.44251 A20 1.35691 -0.00122 0.00000 0.02309 0.02140 1.37831 A21 1.47356 -0.00012 0.00000 0.00885 0.00626 1.47982 A22 1.54770 -0.00089 0.00000 0.02703 0.02437 1.57206 D1 0.54392 0.00131 0.00000 0.00023 0.00013 0.54405 D2 -2.98377 0.00107 0.00000 0.00584 0.00504 -2.97873 D3 -3.02344 0.00039 0.00000 0.02991 0.03070 -2.99275 D4 -0.26795 0.00015 0.00000 0.03551 0.03561 -0.23233 D5 -2.00407 -0.00051 0.00000 0.05262 0.05438 -1.94969 D6 1.53115 0.00025 0.00000 0.02512 0.02601 1.55715 D7 1.85124 -0.00007 0.00000 0.01046 0.00902 1.86026 D8 -0.89462 -0.00012 0.00000 0.01590 0.01523 -0.87939 D9 -0.90733 0.00011 0.00000 0.00494 0.00425 -0.90308 D10 2.63000 0.00006 0.00000 0.01038 0.01046 2.64046 D11 0.60113 0.00080 0.00000 0.03714 0.03703 0.63815 D12 -3.04542 0.00017 0.00000 -0.01049 -0.00968 -3.05510 D13 -2.93896 0.00077 0.00000 0.03249 0.03169 -2.90726 D14 -0.30231 0.00014 0.00000 -0.01513 -0.01501 -0.31732 D15 -2.07835 -0.00007 0.00000 0.01941 0.02118 -2.05716 D16 1.52993 0.00041 0.00000 0.06307 0.06385 1.59377 D17 -0.31997 0.00040 0.00000 0.05652 0.05697 -0.26301 D18 2.26584 -0.00060 0.00000 0.08479 0.08630 2.35214 D19 -2.81098 0.00095 0.00000 0.09329 0.09252 -2.71846 D20 -0.22516 -0.00005 0.00000 0.12156 0.12185 -0.10331 D21 1.77701 0.00139 0.00000 0.09431 0.09312 1.87013 D22 -1.98742 0.00088 0.00000 0.05605 0.05586 -1.93155 D23 1.75366 0.00054 0.00000 0.03710 0.03585 1.78951 D24 -1.92194 -0.00025 0.00000 0.06475 0.06453 -1.85741 D25 0.58855 -0.00121 0.00000 -0.08975 -0.09008 0.49847 D26 0.59335 -0.00065 0.00000 -0.08651 -0.08685 0.50650 Item Value Threshold Converged? Maximum Force 0.002778 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.186498 0.001800 NO RMS Displacement 0.061843 0.001200 NO Predicted change in Energy=-3.370999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565303 0.680850 0.180979 2 6 0 -0.438906 1.261010 -0.364759 3 6 0 0.750704 1.088859 0.377921 4 6 0 1.647871 0.184677 -0.177751 5 6 0 0.531894 -1.412003 0.037370 6 6 0 -0.867342 -1.261287 -0.049847 7 1 0 -0.390119 1.491962 -1.427283 8 1 0 -1.691145 0.580574 1.254583 9 1 0 -2.498308 0.632182 -0.365342 10 1 0 1.766711 0.120235 -1.259225 11 1 0 2.557670 -0.083531 0.350422 12 1 0 1.038231 -1.894181 -0.796757 13 1 0 0.946395 -1.678219 1.006757 14 1 0 -1.352362 -1.391172 -1.007221 15 1 0 -1.477086 -1.506155 0.807301 16 1 0 0.775197 1.317799 1.439223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379560 0.000000 3 C 2.359904 1.412933 0.000000 4 C 3.270987 2.355440 1.389685 0.000000 5 C 2.966292 2.872134 2.533410 1.959864 0.000000 6 C 2.076614 2.577734 2.885178 2.904044 1.410030 7 H 2.150690 1.088429 2.173184 2.724652 3.380581 8 H 1.085595 2.157165 2.643769 3.654769 3.223953 9 H 1.082282 2.153268 3.364086 4.174476 3.677362 10 H 3.672981 2.639352 2.156559 1.089891 2.356625 11 H 4.196653 3.361360 2.154154 1.085650 2.442664 12 H 3.790137 3.510525 3.218861 2.253104 1.088412 13 H 3.543408 3.526922 2.844372 2.316357 1.087379 14 H 2.398007 2.877713 3.534411 3.488943 2.154536 15 H 2.276631 3.179425 3.446957 3.687085 2.153523 16 H 2.732549 2.175229 1.085991 2.158734 3.078345 6 7 8 9 10 6 C 0.000000 7 H 3.115358 0.000000 8 H 2.402632 3.117002 0.000000 9 H 2.518891 2.512250 1.810617 0.000000 10 H 3.210831 2.561600 4.299756 4.387653 0.000000 11 H 3.643904 3.785746 4.394425 5.156305 1.805021 12 H 2.142344 3.728768 4.216859 4.367578 2.191445 13 H 2.140067 4.214365 3.481405 4.368820 3.006997 14 H 1.081055 3.068359 3.019655 2.412294 3.475122 15 H 1.080023 3.894043 2.144836 2.643950 4.175870 16 H 3.401023 3.099218 2.580782 3.800311 3.114303 11 12 13 14 15 11 H 0.000000 12 H 2.627388 0.000000 13 H 2.360088 1.818718 0.000000 14 H 4.340677 2.451989 3.069656 0.000000 15 H 4.302541 3.008386 2.437755 1.822435 0.000000 16 H 2.515239 3.922450 3.031908 4.224941 3.666991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.675094 -0.309898 -0.147176 2 6 0 -0.690059 -1.117106 0.383209 3 6 0 0.494288 -1.208707 -0.381847 4 6 0 1.575736 -0.517043 0.150407 5 6 0 0.826345 1.281869 -0.057917 6 6 0 -0.570552 1.436898 0.055347 7 1 0 -0.671937 -1.348730 1.446552 8 1 0 -1.796831 -0.189297 -1.219161 9 1 0 -2.565060 -0.058847 0.415202 10 1 0 1.726299 -0.475262 1.229039 11 1 0 2.511710 -0.453600 -0.396003 12 1 0 1.440561 1.646932 0.763125 13 1 0 1.269909 1.448377 -1.036650 14 1 0 -0.997794 1.672324 1.020085 15 1 0 -1.129414 1.803968 -0.792817 16 1 0 0.448579 -1.441946 -1.441511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5276200 4.0370494 2.4443603 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6757733683 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001657 0.000282 0.003282 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137586476719 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0065 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 -0.001030953 -0.005282710 0.000434101 2 6 0.002593096 0.001687449 -0.000300377 3 6 -0.002532874 0.000927832 -0.000371544 4 6 -0.000523194 -0.001774845 -0.001676499 5 6 0.004666160 -0.002435177 0.001168410 6 6 -0.001438917 0.006569611 -0.000962367 7 1 -0.000011148 0.000201092 0.000211833 8 1 -0.000653611 0.001279066 0.000251251 9 1 -0.000306584 0.000522552 0.000034043 10 1 0.000099276 -0.000124541 0.000251030 11 1 -0.000366775 -0.000808587 0.000312167 12 1 0.000099801 0.001024058 -0.000297834 13 1 0.000079168 -0.000622847 0.000148968 14 1 -0.000242156 -0.000544053 -0.000170003 15 1 -0.000603965 -0.001040320 0.000896231 16 1 0.000172676 0.000421421 0.000070590 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569611 RMS 0.001681132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003346659 RMS 0.001140463 Search for a saddle point. Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12851 0.00074 0.01074 0.01314 0.01646 Eigenvalues --- 0.01867 0.02121 0.02439 0.02849 0.03419 Eigenvalues --- 0.03539 0.03797 0.05060 0.06420 0.07198 Eigenvalues --- 0.08340 0.08566 0.08797 0.08923 0.10164 Eigenvalues --- 0.10205 0.10609 0.11256 0.11354 0.11987 Eigenvalues --- 0.13724 0.16907 0.19877 0.24273 0.26448 Eigenvalues --- 0.26756 0.26902 0.27165 0.27502 0.27766 Eigenvalues --- 0.28087 0.28770 0.31276 0.41607 0.64493 Eigenvalues --- 0.71713 0.72536 Eigenvectors required to have negative eigenvalues: D18 R15 A21 D22 A20 1 0.41518 0.31011 0.29669 0.20702 0.20241 R10 D19 D17 D21 D11 1 -0.19614 -0.19285 0.19020 -0.18576 -0.15956 RFO step: Lambda0=1.908817209D-04 Lambda=-1.14629441D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11772158 RMS(Int)= 0.00897982 Iteration 2 RMS(Cart)= 0.00904486 RMS(Int)= 0.00225202 Iteration 3 RMS(Cart)= 0.00006249 RMS(Int)= 0.00225172 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00225172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60699 0.00229 0.00000 -0.00672 -0.00666 2.60033 R2 2.05148 0.00044 0.00000 -0.00931 -0.00997 2.04150 R3 2.04522 0.00022 0.00000 -0.00111 -0.00111 2.04411 R4 2.67006 -0.00165 0.00000 -0.00061 -0.00031 2.66975 R5 2.05683 -0.00016 0.00000 0.00124 0.00124 2.05807 R6 2.62612 0.00196 0.00000 0.00484 0.00399 2.63011 R7 2.05223 0.00016 0.00000 0.00112 0.00112 2.05334 R8 2.05960 -0.00041 0.00000 -0.00206 -0.00282 2.05678 R9 2.05158 0.00004 0.00000 0.00482 0.00482 2.05640 R10 2.66457 0.00335 0.00000 -0.00324 -0.00309 2.66148 R11 2.05680 -0.00026 0.00000 0.00637 0.00731 2.06411 R12 2.05485 0.00032 0.00000 -0.00173 -0.00173 2.05312 R13 2.04290 0.00032 0.00000 -0.00079 -0.00079 2.04211 R14 2.04095 0.00169 0.00000 0.00716 0.00766 2.04861 R15 4.05315 -0.00168 0.00000 -0.08385 -0.08291 3.97024 R16 4.14123 -0.00171 0.00000 -0.09255 -0.09326 4.04797 A1 2.12317 -0.00087 0.00000 0.01879 0.01634 2.13951 A2 2.12128 0.00025 0.00000 0.00134 0.00223 2.12351 A3 1.97700 0.00013 0.00000 -0.00296 -0.00218 1.97482 A4 2.01337 -0.00130 0.00000 0.01171 0.00813 2.02150 A5 2.10831 0.00085 0.00000 -0.00239 -0.00151 2.10680 A6 2.09582 0.00036 0.00000 -0.00431 -0.00221 2.09361 A7 1.99616 0.00004 0.00000 -0.00158 -0.00224 1.99391 A8 2.10248 -0.00033 0.00000 -0.00023 0.00000 2.10248 A9 2.10990 0.00028 0.00000 -0.00022 -0.00069 2.10921 A10 2.10091 -0.00062 0.00000 0.00515 0.00835 2.10925 A11 2.10276 0.00021 0.00000 -0.01305 -0.01331 2.08946 A12 1.95710 0.00018 0.00000 -0.01278 -0.01497 1.94212 A13 2.05059 -0.00076 0.00000 -0.03195 -0.03146 2.01913 A14 2.04833 0.00098 0.00000 0.02768 0.02902 2.07734 A15 1.97950 -0.00023 0.00000 0.00906 0.00892 1.98842 A16 2.07963 -0.00037 0.00000 -0.00182 -0.00323 2.07640 A17 2.07936 -0.00071 0.00000 0.00617 0.01025 2.08960 A18 2.00678 0.00002 0.00000 0.00765 0.00569 2.01248 A19 1.44251 -0.00231 0.00000 0.04090 0.03711 1.47962 A20 1.37831 -0.00091 0.00000 0.04226 0.03574 1.41405 A21 1.47982 -0.00084 0.00000 0.02049 0.01520 1.49502 A22 1.57206 -0.00057 0.00000 0.08245 0.07974 1.65181 D1 0.54405 0.00141 0.00000 -0.01072 -0.01230 0.53175 D2 -2.97873 0.00123 0.00000 0.00238 -0.00018 -2.97891 D3 -2.99275 -0.00008 0.00000 0.04138 0.04196 -2.95079 D4 -0.23233 -0.00026 0.00000 0.05447 0.05408 -0.17825 D5 -1.94969 -0.00056 0.00000 0.13804 0.14050 -1.80918 D6 1.55715 0.00077 0.00000 0.08948 0.08993 1.64708 D7 1.86026 0.00034 0.00000 0.03138 0.02773 1.88799 D8 -0.87939 0.00030 0.00000 0.03665 0.03534 -0.84404 D9 -0.90308 0.00040 0.00000 0.01797 0.01556 -0.88752 D10 2.64046 0.00036 0.00000 0.02324 0.02318 2.66364 D11 0.63815 0.00105 0.00000 0.07596 0.07624 0.71439 D12 -3.05510 0.00062 0.00000 0.02919 0.03194 -3.02316 D13 -2.90726 0.00094 0.00000 0.07066 0.06877 -2.83850 D14 -0.31732 0.00051 0.00000 0.02389 0.02446 -0.29286 D15 -2.05716 -0.00089 0.00000 -0.00335 0.00221 -2.05495 D16 1.59377 -0.00053 0.00000 0.04048 0.04339 1.63717 D17 -0.26301 0.00079 0.00000 0.18581 0.18616 -0.07684 D18 2.35214 -0.00139 0.00000 0.21291 0.21498 2.56712 D19 -2.71846 0.00089 0.00000 0.17533 0.17362 -2.54483 D20 -0.10331 -0.00129 0.00000 0.20243 0.20244 0.09913 D21 1.87013 -0.00209 0.00000 0.00667 0.00189 1.87201 D22 -1.93155 -0.00171 0.00000 0.02467 0.02252 -1.90903 D23 1.78951 0.00306 0.00000 0.16212 0.15960 1.94911 D24 -1.85741 0.00087 0.00000 0.18539 0.18473 -1.67268 D25 0.49847 0.00102 0.00000 -0.10543 -0.11096 0.38751 D26 0.50650 -0.00232 0.00000 -0.20114 -0.19962 0.30688 Item Value Threshold Converged? Maximum Force 0.003347 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.359062 0.001800 NO RMS Displacement 0.115546 0.001200 NO Predicted change in Energy=-6.683365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613029 0.727615 0.146554 2 6 0 -0.459226 1.255040 -0.386389 3 6 0 0.710586 1.082762 0.386769 4 6 0 1.611607 0.160717 -0.137715 5 6 0 0.593868 -1.460025 -0.006629 6 6 0 -0.796479 -1.236827 0.019782 7 1 0 -0.380835 1.455986 -1.453902 8 1 0 -1.780847 0.652521 1.211112 9 1 0 -2.522398 0.648857 -0.433887 10 1 0 1.811944 0.122121 -1.206822 11 1 0 2.489444 -0.123797 0.439033 12 1 0 0.994432 -1.840942 -0.948714 13 1 0 1.079050 -1.868227 0.875625 14 1 0 -1.366681 -1.378791 -0.887131 15 1 0 -1.347344 -1.385480 0.941561 16 1 0 0.710011 1.320071 1.447121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376033 0.000000 3 C 2.362842 1.412769 0.000000 4 C 3.286406 2.355363 1.391794 0.000000 5 C 3.111210 2.936802 2.575685 1.918276 0.000000 6 C 2.131164 2.547178 2.790416 2.788693 1.408396 7 H 2.147157 1.089085 2.172226 2.716596 3.398200 8 H 1.080318 2.159102 2.659302 3.683741 3.403676 9 H 1.081696 2.150905 3.363620 4.173248 3.786958 10 H 3.732116 2.667364 2.162257 1.088400 2.329670 11 H 4.200087 3.358150 2.150082 1.088202 2.361637 12 H 3.820464 3.466184 3.226783 2.246165 1.092278 13 H 3.810149 3.703211 3.013815 2.329611 1.086463 14 H 2.359266 2.830421 3.463684 3.435390 2.150728 15 H 2.273279 3.086188 3.261149 3.508697 2.161695 16 H 2.727452 2.175570 1.086582 2.160713 3.139397 6 7 8 9 10 6 C 0.000000 7 H 3.097700 0.000000 8 H 2.440877 3.115748 0.000000 9 H 2.596232 2.505630 1.804421 0.000000 10 H 3.186717 2.578473 4.363012 4.434118 0.000000 11 H 3.494552 3.783836 4.408419 5.145634 1.796754 12 H 2.123747 3.607812 4.310959 4.339613 2.142092 13 H 2.156094 4.313740 3.826974 4.584862 2.972407 14 H 1.080636 3.054354 2.949641 2.377492 3.529673 15 H 1.084079 3.840093 2.100960 2.722341 4.107251 16 H 3.293104 3.102313 2.589536 3.799630 3.113319 11 12 13 14 15 11 H 0.000000 12 H 2.666362 0.000000 13 H 2.285358 1.826504 0.000000 14 H 4.266547 2.406705 3.054252 0.000000 15 H 4.070052 3.043764 2.474829 1.828806 0.000000 16 H 2.503473 3.976546 3.260068 4.128588 3.436322 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.762526 0.069106 -0.119861 2 6 0 -0.949832 -0.913579 0.397173 3 6 0 0.166485 -1.267820 -0.392932 4 6 0 1.387591 -0.836967 0.117319 5 6 0 1.182069 1.066573 -0.001330 6 6 0 -0.165540 1.475828 -0.007477 7 1 0 -0.953111 -1.133973 1.463720 8 1 0 -1.894759 0.215598 -1.182001 9 1 0 -2.537314 0.535722 0.473468 10 1 0 1.598967 -0.895570 1.183387 11 1 0 2.293410 -0.963301 -0.472356 12 1 0 1.721783 1.228454 0.934392 13 1 0 1.785170 1.225142 -0.891008 14 1 0 -0.603428 1.848851 0.907336 15 1 0 -0.607794 1.855680 -0.921452 16 1 0 0.047586 -1.475448 -1.452844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6896853 3.8959583 2.4358644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6512068025 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992710 -0.000950 0.000152 0.120525 Ang= -13.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.139800890319 A.U. after 16 cycles NFock= 15 Conv=0.18D-08 -V/T= 1.0066 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 0.002274808 -0.000161452 -0.001339897 2 6 0.001100118 0.001219511 0.000354550 3 6 0.000594290 0.001461139 0.000321229 4 6 0.007053092 -0.002016732 0.002578412 5 6 -0.004107825 0.007789252 -0.004989162 6 6 -0.008493671 -0.009789498 0.001341688 7 1 0.000076919 0.000245762 -0.000001462 8 1 -0.000343700 0.000711528 0.001987393 9 1 -0.000096095 -0.000039643 -0.000115812 10 1 -0.001377037 0.000139154 -0.000804425 11 1 0.001255197 0.001763633 0.000243258 12 1 0.001334936 -0.001699077 0.001739957 13 1 -0.000409547 0.002640707 0.000249346 14 1 -0.000463412 -0.000374480 -0.000151636 15 1 0.001403578 -0.002166889 -0.000822482 16 1 0.000198350 0.000277085 -0.000590956 ------------------------------------------------------------------- Cartesian Forces: Max 0.009789498 RMS 0.002814193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009728163 RMS 0.003101487 Search for a saddle point. Step number 15 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12886 -0.00259 0.01073 0.01319 0.01660 Eigenvalues --- 0.01866 0.02121 0.02495 0.02865 0.03432 Eigenvalues --- 0.03543 0.03960 0.05069 0.06918 0.07866 Eigenvalues --- 0.08354 0.08630 0.08825 0.09641 0.10201 Eigenvalues --- 0.10230 0.10615 0.11251 0.11487 0.12100 Eigenvalues --- 0.14187 0.16943 0.19944 0.24296 0.26518 Eigenvalues --- 0.26759 0.26909 0.27164 0.27515 0.27769 Eigenvalues --- 0.28078 0.28803 0.31253 0.41592 0.64484 Eigenvalues --- 0.71754 0.72537 Eigenvectors required to have negative eigenvalues: D18 A21 R15 D22 D17 1 0.42886 0.31003 0.30156 0.20331 0.20266 A20 R10 D21 D19 A13 1 0.20133 -0.19824 -0.18360 -0.17802 0.15768 RFO step: Lambda0=1.362774494D-04 Lambda=-5.31738918D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12459282 RMS(Int)= 0.02865055 Iteration 2 RMS(Cart)= 0.04669076 RMS(Int)= 0.00494328 Iteration 3 RMS(Cart)= 0.00156074 RMS(Int)= 0.00476385 Iteration 4 RMS(Cart)= 0.00002051 RMS(Int)= 0.00476385 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00476385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60033 0.00312 0.00000 0.00434 0.00163 2.60196 R2 2.04150 0.00160 0.00000 0.00900 0.00803 2.04953 R3 2.04411 0.00015 0.00000 0.00504 0.00504 2.04915 R4 2.66975 0.00123 0.00000 -0.01441 -0.01507 2.65468 R5 2.05807 0.00005 0.00000 0.00523 0.00523 2.06330 R6 2.63011 0.00015 0.00000 0.02194 0.02282 2.65293 R7 2.05334 -0.00052 0.00000 -0.00462 -0.00462 2.04873 R8 2.05678 0.00065 0.00000 -0.00129 -0.00208 2.05470 R9 2.05640 0.00068 0.00000 0.00326 0.00326 2.05967 R10 2.66148 0.00172 0.00000 0.02161 0.02307 2.68456 R11 2.06411 0.00080 0.00000 -0.00177 -0.00188 2.06223 R12 2.05312 -0.00097 0.00000 0.00927 0.00927 2.06239 R13 2.04211 0.00042 0.00000 -0.01272 -0.01272 2.02938 R14 2.04861 -0.00276 0.00000 -0.00779 -0.00688 2.04173 R15 3.97024 0.00285 0.00000 -0.12100 -0.12346 3.84678 R16 4.04797 0.00213 0.00000 -0.09331 -0.08979 3.95818 A1 2.13951 0.00179 0.00000 0.04017 0.04475 2.18426 A2 2.12351 -0.00139 0.00000 -0.02648 -0.02632 2.09718 A3 1.97482 -0.00041 0.00000 -0.02272 -0.02557 1.94925 A4 2.02150 0.00476 0.00000 0.02359 0.01747 2.03897 A5 2.10680 -0.00276 0.00000 -0.02489 -0.02366 2.08314 A6 2.09361 -0.00184 0.00000 -0.00654 -0.00387 2.08974 A7 1.99391 -0.00207 0.00000 -0.01339 -0.01719 1.97672 A8 2.10248 0.00160 0.00000 0.01551 0.01794 2.12042 A9 2.10921 0.00030 0.00000 -0.00298 -0.00300 2.10620 A10 2.10925 -0.00071 0.00000 -0.01484 -0.01242 2.09683 A11 2.08946 0.00048 0.00000 -0.01011 -0.01088 2.07858 A12 1.94212 0.00070 0.00000 -0.00213 -0.00341 1.93871 A13 2.01913 0.00395 0.00000 0.01956 0.02194 2.04107 A14 2.07734 -0.00466 0.00000 -0.07264 -0.07424 2.00310 A15 1.98842 0.00007 0.00000 -0.01573 -0.01902 1.96940 A16 2.07640 0.00307 0.00000 0.05341 0.05505 2.13145 A17 2.08960 -0.00158 0.00000 -0.06867 -0.06892 2.02068 A18 2.01248 -0.00009 0.00000 0.04256 0.04226 2.05473 A19 1.47962 0.00212 0.00000 0.07678 0.05830 1.53792 A20 1.41405 0.00110 0.00000 0.00194 0.00150 1.41555 A21 1.49502 0.00396 0.00000 -0.00511 -0.00566 1.48935 A22 1.65181 -0.00298 0.00000 0.00481 -0.00984 1.64197 D1 0.53175 -0.00109 0.00000 0.06634 0.06612 0.59787 D2 -2.97891 -0.00092 0.00000 0.04278 0.03776 -2.94115 D3 -2.95079 -0.00123 0.00000 0.02904 0.03549 -2.91529 D4 -0.17825 -0.00106 0.00000 0.00548 0.00713 -0.17112 D5 -1.80918 -0.00316 0.00000 0.09471 0.10944 -1.69975 D6 1.64708 -0.00281 0.00000 0.13108 0.13938 1.78646 D7 1.88799 -0.00185 0.00000 0.00748 -0.00100 1.88698 D8 -0.84404 -0.00143 0.00000 0.01078 0.00593 -0.83812 D9 -0.88752 -0.00180 0.00000 0.03505 0.03191 -0.85561 D10 2.66364 -0.00138 0.00000 0.03835 0.03883 2.70247 D11 0.71439 -0.00165 0.00000 0.04386 0.04278 0.75717 D12 -3.02316 -0.00053 0.00000 -0.00831 -0.00637 -3.02953 D13 -2.83850 -0.00174 0.00000 0.04530 0.04136 -2.79714 D14 -0.29286 -0.00062 0.00000 -0.00687 -0.00779 -0.30066 D15 -2.05495 0.00414 0.00000 0.11475 0.11787 -1.93708 D16 1.63717 0.00312 0.00000 0.16499 0.16548 1.80265 D17 -0.07684 -0.00236 0.00000 0.13040 0.13089 0.05405 D18 2.56712 0.00072 0.00000 0.20299 0.20898 2.77610 D19 -2.54483 -0.00156 0.00000 0.23698 0.23282 -2.31202 D20 0.09913 0.00152 0.00000 0.30957 0.31091 0.41004 D21 1.87201 0.00847 0.00000 0.29299 0.28948 2.16149 D22 -1.90903 0.00577 0.00000 0.16889 0.16777 -1.74126 D23 1.94911 -0.00920 0.00000 0.01776 0.00833 1.95744 D24 -1.67268 -0.00533 0.00000 0.09227 0.08818 -1.58450 D25 0.38751 -0.00767 0.00000 -0.38092 -0.37246 0.01505 D26 0.30688 0.00973 0.00000 -0.06951 -0.06989 0.23699 Item Value Threshold Converged? Maximum Force 0.009728 0.000450 NO RMS Force 0.003101 0.000300 NO Maximum Displacement 0.431949 0.001800 NO RMS Displacement 0.162000 0.001200 NO Predicted change in Energy=-4.033222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584470 0.685481 0.077074 2 6 0 -0.404397 1.227298 -0.380863 3 6 0 0.728693 1.057405 0.431966 4 6 0 1.654930 0.142036 -0.092476 5 6 0 0.524533 -1.329061 -0.117352 6 6 0 -0.878993 -1.267839 0.093564 7 1 0 -0.281102 1.416046 -1.449187 8 1 0 -1.879627 0.622033 1.118773 9 1 0 -2.437040 0.596592 -0.587052 10 1 0 1.905924 0.164696 -1.150165 11 1 0 2.518139 -0.142062 0.509273 12 1 0 0.862781 -1.651054 -1.103664 13 1 0 1.089385 -1.789179 0.695249 14 1 0 -1.583207 -1.570610 -0.658553 15 1 0 -1.200901 -1.297103 1.124517 16 1 0 0.699453 1.266923 1.495266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376897 0.000000 3 C 2.369599 1.404795 0.000000 4 C 3.289041 2.345589 1.403871 0.000000 5 C 2.923026 2.732640 2.457367 1.855409 0.000000 6 C 2.076879 2.583802 2.847091 2.905705 1.420606 7 H 2.135877 1.091853 2.164959 2.685514 3.155701 8 H 1.084564 2.188963 2.732139 3.767043 3.333881 9 H 1.084362 2.138210 3.357471 4.146739 3.563661 10 H 3.736333 2.656790 2.164704 1.087299 2.281722 11 H 4.207496 3.347940 2.155647 1.089928 2.403350 12 H 3.583654 3.226932 3.116391 2.205714 1.091284 13 H 3.695347 3.533913 2.881399 2.161005 1.091369 14 H 2.372993 3.048770 3.666139 3.706633 2.189478 15 H 2.274841 3.045192 3.121966 3.421690 2.126120 16 H 2.750573 2.177135 1.084140 2.167771 3.061089 6 7 8 9 10 6 C 0.000000 7 H 3.152902 0.000000 8 H 2.371484 3.127325 0.000000 9 H 2.523262 2.462285 1.794770 0.000000 10 H 3.369686 2.537395 4.437075 4.400565 0.000000 11 H 3.602873 3.754866 4.505072 5.128483 1.795173 12 H 2.148019 3.291650 4.198446 4.025869 2.094579 13 H 2.123284 4.092714 3.848162 4.446558 2.808900 14 H 1.073903 3.352715 2.838034 2.330432 3.927723 15 H 1.080438 3.851125 2.035629 2.836123 4.118665 16 H 3.298678 3.107013 2.685011 3.824001 3.109466 11 12 13 14 15 11 H 0.000000 12 H 2.760224 0.000000 13 H 2.188360 1.818382 0.000000 14 H 4.497289 2.487458 3.003881 0.000000 15 H 3.942576 3.057590 2.381559 1.843990 0.000000 16 H 2.503005 3.910972 3.183054 4.230965 3.212948 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.671980 -0.402283 -0.059131 2 6 0 -0.593289 -1.125392 0.398455 3 6 0 0.546308 -1.152030 -0.422555 4 6 0 1.613843 -0.395439 0.086164 5 6 0 0.739970 1.241229 0.100378 6 6 0 -0.656135 1.408696 -0.102024 7 1 0 -0.494722 -1.320626 1.468179 8 1 0 -1.960415 -0.302198 -1.099837 9 1 0 -2.493551 -0.167914 0.608651 10 1 0 1.865514 -0.447885 1.142634 11 1 0 2.507480 -0.262981 -0.523600 12 1 0 1.133656 1.513709 1.081024 13 1 0 1.366577 1.594021 -0.720590 14 1 0 -1.295667 1.830645 0.650456 15 1 0 -0.976481 1.479560 -1.131442 16 1 0 0.475307 -1.365017 -1.483194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7208554 4.0091944 2.4984080 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3063116401 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988986 0.001723 0.000225 -0.148001 Ang= 17.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.141865398264 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0067 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 -0.013378156 -0.024677909 0.003697275 2 6 0.017282299 0.010945020 -0.000012100 3 6 -0.011927547 0.009868893 -0.001960998 4 6 -0.006995094 -0.009931292 -0.002979641 5 6 0.028287827 -0.007038329 -0.001212051 6 6 -0.008476264 0.034838442 0.003026079 7 1 0.000590088 -0.000328365 0.000401895 8 1 0.002051112 0.005257163 0.000423291 9 1 -0.001162342 0.002118900 0.000007519 10 1 0.001965237 0.002229258 -0.002497163 11 1 -0.000826634 -0.000606928 0.000034434 12 1 -0.003342817 -0.004755118 -0.000923144 13 1 -0.000729048 -0.006172439 0.001484567 14 1 0.001356607 -0.002393836 -0.001064757 15 1 -0.004038916 -0.009071517 0.001328353 16 1 -0.000656352 -0.000281943 0.000246437 ------------------------------------------------------------------- Cartesian Forces: Max 0.034838442 RMS 0.009135225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018613217 RMS 0.006152238 Search for a saddle point. Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13035 -0.00605 0.01082 0.01300 0.01728 Eigenvalues --- 0.01874 0.02129 0.02476 0.02881 0.03426 Eigenvalues --- 0.03538 0.03968 0.05069 0.06960 0.07944 Eigenvalues --- 0.08306 0.08649 0.08796 0.10001 0.10168 Eigenvalues --- 0.10363 0.10920 0.11262 0.11424 0.12492 Eigenvalues --- 0.16134 0.16954 0.20058 0.24219 0.26594 Eigenvalues --- 0.26726 0.26918 0.27174 0.27515 0.27763 Eigenvalues --- 0.28035 0.28818 0.31200 0.41696 0.64368 Eigenvalues --- 0.71743 0.72656 Eigenvectors required to have negative eigenvalues: D18 R15 A21 D21 D19 1 -0.33169 -0.32707 -0.31682 0.25703 0.24493 R10 A20 A13 D11 R4 1 0.20445 -0.18503 -0.17996 0.17293 -0.16410 RFO step: Lambda0=4.146076494D-03 Lambda=-1.03324965D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.990 Iteration 1 RMS(Cart)= 0.14223113 RMS(Int)= 0.02975508 Iteration 2 RMS(Cart)= 0.04385638 RMS(Int)= 0.00590767 Iteration 3 RMS(Cart)= 0.00167026 RMS(Int)= 0.00576693 Iteration 4 RMS(Cart)= 0.00003513 RMS(Int)= 0.00576692 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00576692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60196 0.01357 0.00000 0.00239 0.00430 2.60626 R2 2.04953 -0.00055 0.00000 -0.02312 -0.02469 2.02484 R3 2.04915 0.00074 0.00000 -0.00015 -0.00015 2.04900 R4 2.65468 -0.01083 0.00000 0.01770 0.01984 2.67452 R5 2.06330 -0.00038 0.00000 -0.00017 -0.00017 2.06313 R6 2.65293 0.00989 0.00000 -0.01784 -0.01985 2.63308 R7 2.04873 0.00020 0.00000 0.00540 0.00540 2.05412 R8 2.05470 0.00381 0.00000 0.00909 0.00725 2.06195 R9 2.05967 -0.00048 0.00000 0.00028 0.00028 2.05994 R10 2.68456 0.01578 0.00000 -0.03157 -0.03176 2.65279 R11 2.06223 -0.00082 0.00000 -0.00890 -0.00673 2.05549 R12 2.06239 0.00333 0.00000 0.00031 0.00031 2.06270 R13 2.02938 0.00053 0.00000 0.01739 0.01739 2.04678 R14 2.04173 0.00272 0.00000 -0.01666 -0.01488 2.02685 R15 3.84678 -0.00479 0.00000 0.14604 0.14826 3.99504 R16 3.95818 -0.00371 0.00000 -0.06586 -0.06968 3.88850 A1 2.18426 -0.00613 0.00000 0.00085 0.00026 2.18452 A2 2.09718 0.00221 0.00000 0.00048 0.00117 2.09835 A3 1.94925 0.00221 0.00000 0.00064 0.00132 1.95057 A4 2.03897 -0.00814 0.00000 0.00439 0.00274 2.04171 A5 2.08314 0.00464 0.00000 0.00353 0.00261 2.08575 A6 2.08974 0.00268 0.00000 -0.00691 -0.00534 2.08441 A7 1.97672 -0.00046 0.00000 0.02993 0.02292 1.99964 A8 2.12042 -0.00122 0.00000 -0.01913 -0.01566 2.10476 A9 2.10620 0.00094 0.00000 -0.01035 -0.00882 2.09738 A10 2.09683 -0.00130 0.00000 0.04901 0.05247 2.14931 A11 2.07858 -0.00062 0.00000 -0.01587 -0.01342 2.06516 A12 1.93871 -0.00004 0.00000 -0.01328 -0.01551 1.92320 A13 2.04107 -0.00538 0.00000 0.00326 0.00581 2.04688 A14 2.00310 0.00371 0.00000 0.06144 0.06241 2.06551 A15 1.96940 -0.00093 0.00000 0.01970 0.01344 1.98284 A16 2.13145 -0.00758 0.00000 -0.06808 -0.06672 2.06473 A17 2.02068 0.00356 0.00000 0.11147 0.11383 2.13451 A18 2.05473 -0.00046 0.00000 -0.05469 -0.05648 1.99825 A19 1.53792 -0.00649 0.00000 0.03442 0.02943 1.56735 A20 1.41555 -0.00222 0.00000 0.14251 0.11830 1.53385 A21 1.48935 -0.00950 0.00000 0.02773 0.01434 1.50369 A22 1.64197 -0.00516 0.00000 -0.06958 -0.06728 1.57469 D1 0.59787 0.00456 0.00000 0.03133 0.02949 0.62736 D2 -2.94115 0.00292 0.00000 0.03241 0.02828 -2.91286 D3 -2.91529 -0.00073 0.00000 0.03819 0.03929 -2.87600 D4 -0.17112 -0.00237 0.00000 0.03927 0.03809 -0.13303 D5 -1.69975 -0.00296 0.00000 0.08954 0.09243 -1.60732 D6 1.78646 0.00177 0.00000 0.08322 0.08334 1.86980 D7 1.88698 -0.00071 0.00000 -0.03627 -0.04421 1.84277 D8 -0.83812 0.00086 0.00000 -0.03579 -0.03884 -0.87696 D9 -0.85561 0.00048 0.00000 -0.03986 -0.04490 -0.90051 D10 2.70247 0.00205 0.00000 -0.03938 -0.03953 2.66294 D11 0.75717 0.00476 0.00000 0.03461 0.03310 0.79027 D12 -3.02953 0.00140 0.00000 0.06344 0.06933 -2.96020 D13 -2.79714 0.00263 0.00000 0.03169 0.02589 -2.77126 D14 -0.30066 -0.00072 0.00000 0.06052 0.06212 -0.23853 D15 -1.93708 -0.00452 0.00000 0.14577 0.16218 -1.77490 D16 1.80265 -0.00125 0.00000 0.12220 0.13025 1.93290 D17 0.05405 0.00227 0.00000 0.31905 0.31897 0.37302 D18 2.77610 -0.00938 0.00000 0.27916 0.28154 3.05764 D19 -2.31202 0.00569 0.00000 0.20964 0.20320 -2.10882 D20 0.41004 -0.00596 0.00000 0.16974 0.16577 0.57580 D21 2.16149 -0.01106 0.00000 -0.03180 -0.04733 2.11416 D22 -1.74126 -0.01238 0.00000 0.09362 0.08437 -1.65689 D23 1.95744 0.01861 0.00000 0.24928 0.23957 2.19701 D24 -1.58450 0.00565 0.00000 0.20550 0.19884 -1.38566 D25 0.01505 0.01263 0.00000 -0.07113 -0.07956 -0.06451 D26 0.23699 -0.01400 0.00000 -0.36769 -0.36723 -0.13024 Item Value Threshold Converged? Maximum Force 0.018613 0.000450 NO RMS Force 0.006152 0.000300 NO Maximum Displacement 0.600939 0.001800 NO RMS Displacement 0.174576 0.001200 NO Predicted change in Energy=-5.295811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612467 0.693471 0.018007 2 6 0 -0.425544 1.242955 -0.419494 3 6 0 0.698802 1.101010 0.428301 4 6 0 1.633459 0.161188 -0.001373 5 6 0 0.545156 -1.444193 -0.199686 6 6 0 -0.774733 -1.237543 0.231405 7 1 0 -0.274153 1.415703 -1.486818 8 1 0 -1.941425 0.666816 1.037412 9 1 0 -2.434947 0.549314 -0.673669 10 1 0 1.979744 0.093085 -1.033858 11 1 0 2.432584 -0.123795 0.683058 12 1 0 0.714492 -1.512086 -1.271998 13 1 0 1.184026 -2.107183 0.386607 14 1 0 -1.581783 -1.500656 -0.441322 15 1 0 -1.044599 -1.233501 1.269457 16 1 0 0.635490 1.367016 1.480342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379175 0.000000 3 C 2.382518 1.415295 0.000000 4 C 3.289337 2.363163 1.393367 0.000000 5 C 3.045051 2.865543 2.626030 1.949610 0.000000 6 C 2.115692 2.588140 2.771083 2.794641 1.403798 7 H 2.139439 1.091761 2.171026 2.723846 3.241447 8 H 1.071499 2.180001 2.744147 3.756932 3.488532 9 H 1.084284 2.140898 3.367356 4.141806 3.616592 10 H 3.790892 2.735883 2.189665 1.091135 2.262103 11 H 4.180030 3.354478 2.138001 1.090074 2.466794 12 H 3.455913 3.101080 3.117617 2.293215 1.087721 13 H 3.974909 3.803148 3.244947 2.344786 1.091535 14 H 2.241901 2.977376 3.567349 3.645966 2.141365 15 H 2.366817 3.060819 3.032644 3.275998 2.174877 16 H 2.765031 2.179578 1.086995 2.155330 3.276210 6 7 8 9 10 6 C 0.000000 7 H 3.200403 0.000000 8 H 2.374322 3.116467 0.000000 9 H 2.601601 2.465942 1.784704 0.000000 10 H 3.310378 2.652271 4.471565 4.452794 0.000000 11 H 3.425099 3.795371 4.458990 5.097709 1.788827 12 H 2.133866 3.097663 4.139431 3.811343 2.057704 13 H 2.148743 4.248144 4.229310 4.612821 2.737164 14 H 1.083107 3.362753 2.648384 2.232544 3.946592 15 H 1.072565 3.899861 2.114083 2.981146 4.026380 16 H 3.214389 3.103846 2.706836 3.838748 3.122679 11 12 13 14 15 11 H 0.000000 12 H 2.949820 0.000000 13 H 2.362331 1.823615 0.000000 14 H 4.390344 2.441932 2.950091 0.000000 15 H 3.696770 3.103386 2.551374 1.812927 0.000000 16 H 2.467331 3.983823 3.683368 4.102760 3.103201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.749965 -0.028075 -0.024614 2 6 0 -0.856482 -0.977817 0.424610 3 6 0 0.246130 -1.269374 -0.413423 4 6 0 1.460374 -0.743084 0.022586 5 6 0 1.046993 1.153173 0.207801 6 6 0 -0.251607 1.450770 -0.234606 7 1 0 -0.788338 -1.188888 1.493603 8 1 0 -2.037672 0.113815 -1.046966 9 1 0 -2.464698 0.415725 0.659395 10 1 0 1.799360 -0.803422 1.057971 11 1 0 2.313244 -0.779895 -0.655293 12 1 0 1.221397 1.158763 1.281434 13 1 0 1.891229 1.527372 -0.374169 14 1 0 -0.907566 1.999116 0.430342 15 1 0 -0.495773 1.542062 -1.275012 16 1 0 0.096163 -1.498203 -1.465424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5869586 3.9383929 2.4602185 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6150156438 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993654 0.002861 0.004018 0.112375 Ang= 12.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.147497672185 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0070 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 0.002984980 -0.000863164 -0.002546146 2 6 0.003938855 -0.000971179 0.000787998 3 6 -0.003440058 -0.001378446 -0.002164721 4 6 0.007398507 -0.003113239 -0.001752117 5 6 0.004894314 0.007917873 0.006224155 6 6 -0.014543997 -0.004186969 -0.011041142 7 1 0.000692740 -0.000194112 0.000690790 8 1 0.000567730 0.002624170 0.006165022 9 1 -0.000147752 0.000827607 -0.000369998 10 1 -0.001910589 0.003653575 0.000443230 11 1 -0.001453989 -0.001005559 0.000084818 12 1 -0.001229870 -0.005546183 -0.000778435 13 1 0.001290627 0.007835528 0.001157216 14 1 -0.001086636 -0.000874726 -0.000822104 15 1 0.002919542 -0.004650336 0.004526570 16 1 -0.000874403 -0.000074839 -0.000605134 ------------------------------------------------------------------- Cartesian Forces: Max 0.014543997 RMS 0.004119436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011253690 RMS 0.003806555 Search for a saddle point. Step number 17 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12673 0.00328 0.01077 0.01318 0.01702 Eigenvalues --- 0.01931 0.02130 0.02492 0.02865 0.03435 Eigenvalues --- 0.03549 0.03978 0.05189 0.07295 0.07988 Eigenvalues --- 0.08386 0.08658 0.08786 0.10022 0.10191 Eigenvalues --- 0.10337 0.11086 0.11265 0.11433 0.12960 Eigenvalues --- 0.16431 0.17788 0.20013 0.24104 0.26600 Eigenvalues --- 0.26808 0.26982 0.27197 0.27502 0.27745 Eigenvalues --- 0.28015 0.28927 0.31132 0.41637 0.64082 Eigenvalues --- 0.71695 0.72605 Eigenvectors required to have negative eigenvalues: A21 R15 D18 D19 D21 1 0.33957 0.32648 0.31426 -0.26344 -0.25581 R10 D11 A20 R4 A13 1 -0.20436 -0.17866 0.17550 0.16812 0.16494 RFO step: Lambda0=2.571902552D-04 Lambda=-9.81056934D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12065100 RMS(Int)= 0.01079640 Iteration 2 RMS(Cart)= 0.01478942 RMS(Int)= 0.00342704 Iteration 3 RMS(Cart)= 0.00024471 RMS(Int)= 0.00342554 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00342554 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00342554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60626 0.00136 0.00000 0.00058 0.00154 2.60780 R2 2.02484 0.00553 0.00000 0.01742 0.01742 2.04226 R3 2.04900 0.00024 0.00000 -0.00128 -0.00128 2.04771 R4 2.67452 -0.00431 0.00000 -0.00856 -0.00764 2.66687 R5 2.06313 -0.00061 0.00000 -0.00297 -0.00297 2.06016 R6 2.63308 -0.00022 0.00000 -0.00081 -0.00057 2.63251 R7 2.05412 -0.00055 0.00000 -0.00062 -0.00062 2.05350 R8 2.06195 -0.00322 0.00000 -0.00646 -0.00649 2.05545 R9 2.05994 -0.00075 0.00000 -0.00414 -0.00414 2.05580 R10 2.65279 0.00443 0.00000 0.01037 0.00951 2.66230 R11 2.05549 0.00247 0.00000 0.00590 0.00601 2.06151 R12 2.06270 -0.00338 0.00000 -0.00972 -0.00972 2.05298 R13 2.04678 0.00153 0.00000 -0.00454 -0.00454 2.04224 R14 2.02685 0.00407 0.00000 0.01390 0.01381 2.04066 R15 3.99504 -0.00086 0.00000 0.02655 0.02672 4.02175 R16 3.88850 0.00004 0.00000 0.09117 0.09019 3.97869 A1 2.18452 0.00021 0.00000 -0.02040 -0.01938 2.16515 A2 2.09835 -0.00069 0.00000 0.00214 0.00236 2.10071 A3 1.95057 0.00013 0.00000 0.00954 0.00882 1.95939 A4 2.04171 0.00162 0.00000 0.00138 -0.00121 2.04051 A5 2.08575 0.00063 0.00000 0.00932 0.00949 2.09524 A6 2.08441 -0.00172 0.00000 -0.00222 -0.00090 2.08351 A7 1.99964 0.00118 0.00000 0.01021 0.00798 2.00762 A8 2.10476 -0.00144 0.00000 -0.00732 -0.00644 2.09832 A9 2.09738 0.00091 0.00000 0.00606 0.00601 2.10339 A10 2.14931 -0.00242 0.00000 -0.02399 -0.01985 2.12946 A11 2.06516 0.00059 0.00000 0.01269 0.01291 2.07807 A12 1.92320 0.00189 0.00000 0.02100 0.01879 1.94199 A13 2.04688 -0.00455 0.00000 -0.01937 -0.01709 2.02979 A14 2.06551 0.00078 0.00000 0.00141 0.00334 2.06884 A15 1.98284 0.00253 0.00000 0.01626 0.01514 1.99798 A16 2.06473 0.00743 0.00000 0.02561 0.02572 2.09044 A17 2.13451 -0.01125 0.00000 -0.06567 -0.06307 2.07144 A18 1.99825 0.00325 0.00000 0.02080 0.01891 2.01717 A19 1.56735 -0.00188 0.00000 -0.03218 -0.03883 1.52851 A20 1.53385 -0.00494 0.00000 -0.03873 -0.04776 1.48609 A21 1.50369 0.00072 0.00000 0.03833 0.02870 1.53239 A22 1.57469 -0.00011 0.00000 0.03159 0.02390 1.59859 D1 0.62736 0.00037 0.00000 -0.02291 -0.02376 0.60360 D2 -2.91286 0.00135 0.00000 -0.00091 -0.00376 -2.91662 D3 -2.87600 -0.00085 0.00000 -0.05149 -0.04932 -2.92532 D4 -0.13303 0.00014 0.00000 -0.02949 -0.02932 -0.16235 D5 -1.60732 -0.00060 0.00000 -0.11526 -0.10995 -1.71728 D6 1.86980 0.00068 0.00000 -0.08803 -0.08559 1.78420 D7 1.84277 0.00333 0.00000 0.04936 0.04422 1.88699 D8 -0.87696 0.00149 0.00000 0.02569 0.02360 -0.85336 D9 -0.90051 0.00178 0.00000 0.02463 0.02188 -0.87863 D10 2.66294 -0.00006 0.00000 0.00096 0.00126 2.66421 D11 0.79027 -0.00118 0.00000 -0.04612 -0.04623 0.74404 D12 -2.96020 -0.00040 0.00000 -0.02014 -0.01672 -2.97692 D13 -2.77126 0.00004 0.00000 -0.02608 -0.02881 -2.80006 D14 -0.23853 0.00082 0.00000 -0.00010 0.00070 -0.23783 D15 -1.77490 -0.00157 0.00000 -0.09049 -0.08269 -1.85759 D16 1.93290 -0.00204 0.00000 -0.11361 -0.10961 1.82329 D17 0.37302 -0.00402 0.00000 -0.17055 -0.17028 0.20274 D18 3.05764 -0.00443 0.00000 -0.21274 -0.20838 2.84927 D19 -2.10882 -0.00302 0.00000 -0.17388 -0.17788 -2.28670 D20 0.57580 -0.00343 0.00000 -0.21607 -0.21598 0.35982 D21 2.11416 0.00811 0.00000 -0.02854 -0.03794 2.07622 D22 -1.65689 0.00667 0.00000 -0.03005 -0.03436 -1.69125 D23 2.19701 -0.01114 0.00000 -0.12592 -0.13414 2.06287 D24 -1.38566 -0.01035 0.00000 -0.16439 -0.16788 -1.55353 D25 -0.06451 -0.00384 0.00000 0.15329 0.15094 0.08643 D26 -0.13024 0.00984 0.00000 0.20591 0.20704 0.07680 Item Value Threshold Converged? Maximum Force 0.011254 0.000450 NO RMS Force 0.003807 0.000300 NO Maximum Displacement 0.431577 0.001800 NO RMS Displacement 0.125505 0.001200 NO Predicted change in Energy=-6.430972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.603933 0.702851 0.073052 2 6 0 -0.424694 1.239993 -0.401549 3 6 0 0.718787 1.089245 0.411685 4 6 0 1.663367 0.181493 -0.062009 5 6 0 0.537874 -1.438200 -0.123179 6 6 0 -0.837520 -1.267173 0.129483 7 1 0 -0.301260 1.429114 -1.468090 8 1 0 -1.877879 0.672828 1.118040 9 1 0 -2.463457 0.605983 -0.579659 10 1 0 1.946218 0.138657 -1.111413 11 1 0 2.492707 -0.102692 0.582138 12 1 0 0.817897 -1.638284 -1.158370 13 1 0 1.140149 -1.960334 0.614987 14 1 0 -1.558997 -1.520367 -0.634249 15 1 0 -1.190677 -1.341179 1.147287 16 1 0 0.675519 1.339669 1.468216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379990 0.000000 3 C 2.378865 1.411249 0.000000 4 C 3.311390 2.365525 1.393064 0.000000 5 C 3.034789 2.859501 2.589746 1.973292 0.000000 6 C 2.114608 2.595824 2.838033 2.896504 1.408829 7 H 2.144652 1.090189 2.165539 2.719077 3.276343 8 H 1.080716 2.177745 2.723053 3.764883 3.439902 9 H 1.083604 2.142486 3.367935 4.180769 3.659925 10 H 3.784817 2.708888 2.174863 1.087699 2.333777 11 H 4.206010 3.358820 2.143958 1.087883 2.470308 12 H 3.586443 3.225103 3.148700 2.286574 1.090902 13 H 3.862153 3.704615 3.085256 2.306405 1.086392 14 H 2.333451 2.993390 3.618336 3.688823 2.159818 15 H 2.345809 3.106135 3.177125 3.453475 2.147414 16 H 2.747348 2.171734 1.086666 2.158426 3.204378 6 7 8 9 10 6 C 0.000000 7 H 3.179587 0.000000 8 H 2.413129 3.121820 0.000000 9 H 2.579781 2.478296 1.797095 0.000000 10 H 3.356393 2.616038 4.458645 4.466138 0.000000 11 H 3.556869 3.788946 4.471089 5.139606 1.795832 12 H 2.129952 3.279843 4.217878 4.017329 2.105430 13 H 2.151130 4.231457 4.036718 4.582482 2.834778 14 H 1.080705 3.313100 2.825297 2.311362 3.907247 15 H 1.079871 3.912260 2.128221 2.897198 4.139052 16 H 3.298047 3.095802 2.662169 3.819065 3.116343 11 12 13 14 15 11 H 0.000000 12 H 2.862237 0.000000 13 H 2.298113 1.830945 0.000000 14 H 4.461581 2.436849 3.006585 0.000000 15 H 3.926902 3.072246 2.469705 1.828015 0.000000 16 H 2.483487 3.973340 3.440043 4.194428 3.282168 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.732457 -0.214443 -0.063239 2 6 0 -0.747870 -1.057170 0.410861 3 6 0 0.389547 -1.233672 -0.405690 4 6 0 1.551205 -0.623338 0.061931 5 6 0 0.921602 1.245950 0.118884 6 6 0 -0.447861 1.463933 -0.129818 7 1 0 -0.678331 -1.269545 1.477900 8 1 0 -1.990791 -0.112871 -1.107698 9 1 0 -2.528738 0.120232 0.591074 10 1 0 1.838400 -0.657400 1.110477 11 1 0 2.424661 -0.583606 -0.585361 12 1 0 1.249829 1.363651 1.152557 13 1 0 1.642931 1.577138 -0.622902 14 1 0 -1.067636 1.910675 0.634528 15 1 0 -0.769927 1.629903 -1.147094 16 1 0 0.274608 -1.465739 -1.461047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5182114 3.9506373 2.4196102 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2922733036 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998672 -0.001925 -0.002664 -0.051417 Ang= -5.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.140926936766 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0067 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 0.002481730 0.000704381 -0.001966164 2 6 -0.002661335 -0.000185076 -0.000404922 3 6 0.002508592 -0.004102399 -0.000277672 4 6 0.000546471 0.004738999 0.001946729 5 6 -0.003422708 0.000209517 -0.002055497 6 6 0.001567002 -0.001098812 -0.001308271 7 1 0.000011712 -0.000260406 -0.000038034 8 1 0.001854553 0.000672174 0.001412176 9 1 -0.000196452 0.000073250 0.000087744 10 1 -0.002063580 0.000122452 -0.000154536 11 1 -0.000849564 -0.000928652 -0.000108398 12 1 0.000502888 -0.002886473 0.001717133 13 1 0.000508063 0.004067420 0.000706504 14 1 0.000319792 0.001960403 -0.000534897 15 1 -0.000889057 -0.002756087 0.000858422 16 1 -0.000218108 -0.000330691 0.000119683 ------------------------------------------------------------------- Cartesian Forces: Max 0.004738999 RMS 0.001727032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004583341 RMS 0.001305980 Search for a saddle point. Step number 18 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13479 0.00349 0.01054 0.01304 0.01727 Eigenvalues --- 0.01930 0.02127 0.02439 0.02924 0.03419 Eigenvalues --- 0.03604 0.03996 0.05223 0.07234 0.08096 Eigenvalues --- 0.08389 0.08650 0.08799 0.10053 0.10203 Eigenvalues --- 0.10431 0.11237 0.11419 0.11431 0.13024 Eigenvalues --- 0.16689 0.18101 0.20055 0.24220 0.26623 Eigenvalues --- 0.26829 0.26988 0.27200 0.27520 0.27762 Eigenvalues --- 0.28064 0.28902 0.31205 0.41804 0.64363 Eigenvalues --- 0.71752 0.72822 Eigenvectors required to have negative eigenvalues: R15 A21 D18 D19 D21 1 0.33287 0.32036 0.31400 -0.26745 -0.24519 R10 D11 A20 D22 R4 1 -0.20412 -0.18454 0.17729 0.16463 0.16456 RFO step: Lambda0=3.555050579D-05 Lambda=-4.07155771D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10227848 RMS(Int)= 0.01745304 Iteration 2 RMS(Cart)= 0.02570935 RMS(Int)= 0.00290905 Iteration 3 RMS(Cart)= 0.00050144 RMS(Int)= 0.00288812 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00288812 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00288812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60780 -0.00314 0.00000 -0.00457 -0.00408 2.60372 R2 2.04226 0.00084 0.00000 0.00922 0.00865 2.05091 R3 2.04771 0.00010 0.00000 -0.00089 -0.00089 2.04682 R4 2.66687 0.00070 0.00000 0.00120 0.00219 2.66907 R5 2.06016 -0.00001 0.00000 -0.00215 -0.00215 2.05801 R6 2.63251 -0.00458 0.00000 -0.00679 -0.00679 2.62572 R7 2.05350 0.00005 0.00000 -0.00035 -0.00035 2.05315 R8 2.05545 -0.00019 0.00000 0.00777 0.00716 2.06261 R9 2.05580 -0.00047 0.00000 -0.00185 -0.00185 2.05395 R10 2.66230 -0.00258 0.00000 0.00469 0.00406 2.66636 R11 2.06151 -0.00120 0.00000 -0.01262 -0.01211 2.04939 R12 2.05298 -0.00119 0.00000 0.00344 0.00344 2.05643 R13 2.04224 -0.00029 0.00000 -0.00236 -0.00236 2.03987 R14 2.04066 0.00120 0.00000 0.00314 0.00345 2.04411 R15 4.02175 -0.00015 0.00000 -0.06265 -0.06245 3.95931 R16 3.97869 0.00022 0.00000 0.03771 0.03714 4.01583 A1 2.16515 -0.00106 0.00000 -0.02741 -0.02544 2.13971 A2 2.10071 0.00052 0.00000 0.01524 0.01484 2.11554 A3 1.95939 0.00039 0.00000 0.00683 0.00611 1.96550 A4 2.04051 -0.00099 0.00000 -0.02818 -0.02816 2.01235 A5 2.09524 0.00055 0.00000 0.00695 0.00587 2.10111 A6 2.08351 0.00050 0.00000 0.01573 0.01618 2.09969 A7 2.00762 0.00044 0.00000 -0.01003 -0.01126 1.99636 A8 2.09832 -0.00012 0.00000 0.00681 0.00791 2.10623 A9 2.10339 -0.00009 0.00000 0.00150 0.00100 2.10439 A10 2.12946 -0.00027 0.00000 -0.01233 -0.01009 2.11937 A11 2.07807 0.00021 0.00000 0.01402 0.01426 2.09233 A12 1.94199 0.00059 0.00000 0.00637 0.00564 1.94763 A13 2.02979 0.00027 0.00000 0.01777 0.02217 2.05196 A14 2.06884 0.00011 0.00000 -0.02676 -0.02725 2.04159 A15 1.99798 0.00022 0.00000 -0.01788 -0.01966 1.97833 A16 2.09044 0.00150 0.00000 -0.00255 -0.00234 2.08810 A17 2.07144 -0.00200 0.00000 -0.00689 -0.00501 2.06643 A18 2.01717 0.00059 0.00000 0.00359 0.00294 2.02011 A19 1.52851 0.00012 0.00000 0.00163 -0.00573 1.52278 A20 1.48609 -0.00029 0.00000 -0.01358 -0.02371 1.46238 A21 1.53239 -0.00099 0.00000 -0.04627 -0.05599 1.47640 A22 1.59859 -0.00013 0.00000 -0.00523 -0.01216 1.58644 D1 0.60360 -0.00013 0.00000 -0.02393 -0.02576 0.57785 D2 -2.91662 0.00016 0.00000 -0.03626 -0.03922 -2.95584 D3 -2.92532 -0.00050 0.00000 -0.03926 -0.03829 -2.96361 D4 -0.16235 -0.00021 0.00000 -0.05159 -0.05175 -0.21410 D5 -1.71728 -0.00066 0.00000 -0.10341 -0.09999 -1.81727 D6 1.78420 -0.00038 0.00000 -0.09158 -0.09089 1.69332 D7 1.88699 0.00089 0.00000 -0.01594 -0.02008 1.86691 D8 -0.85336 0.00031 0.00000 -0.01169 -0.01404 -0.86741 D9 -0.87863 0.00059 0.00000 -0.00180 -0.00431 -0.88294 D10 2.66421 0.00001 0.00000 0.00245 0.00173 2.66593 D11 0.74404 -0.00139 0.00000 -0.06857 -0.07060 0.67344 D12 -2.97692 -0.00016 0.00000 -0.05031 -0.04879 -3.02571 D13 -2.80006 -0.00081 0.00000 -0.07153 -0.07490 -2.87496 D14 -0.23783 0.00042 0.00000 -0.05327 -0.05310 -0.29093 D15 -1.85759 -0.00079 0.00000 -0.11735 -0.11225 -1.96984 D16 1.82329 -0.00185 0.00000 -0.13723 -0.13555 1.68774 D17 0.20274 -0.00204 0.00000 -0.27478 -0.27373 -0.07099 D18 2.84927 -0.00168 0.00000 -0.28676 -0.28254 2.56673 D19 -2.28670 -0.00304 0.00000 -0.22730 -0.22989 -2.51659 D20 0.35982 -0.00268 0.00000 -0.23929 -0.23870 0.12112 D21 2.07622 0.00076 0.00000 -0.06344 -0.06847 2.00775 D22 -1.69125 0.00168 0.00000 -0.11301 -0.11435 -1.80560 D23 2.06287 -0.00265 0.00000 -0.08715 -0.09186 1.97101 D24 -1.55353 -0.00201 0.00000 -0.10019 -0.10169 -1.65522 D25 0.08643 0.00044 0.00000 0.17211 0.17067 0.25710 D26 0.07680 0.00266 0.00000 0.21572 0.21267 0.28947 Item Value Threshold Converged? Maximum Force 0.004583 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.338119 0.001800 NO RMS Displacement 0.118136 0.001200 NO Predicted change in Energy=-2.991431D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583033 0.691239 0.107710 2 6 0 -0.431235 1.259758 -0.390853 3 6 0 0.721950 1.084777 0.405668 4 6 0 1.640759 0.177144 -0.106795 5 6 0 0.550529 -1.415239 -0.070542 6 6 0 -0.845228 -1.251336 0.055353 7 1 0 -0.337147 1.470836 -1.455103 8 1 0 -1.786535 0.619295 1.171323 9 1 0 -2.481261 0.623282 -0.493742 10 1 0 1.846811 0.118680 -1.177062 11 1 0 2.507859 -0.107389 0.483573 12 1 0 0.928614 -1.790936 -1.015013 13 1 0 1.081214 -1.809326 0.793912 14 1 0 -1.483308 -1.435962 -0.795523 15 1 0 -1.296756 -1.412566 1.024991 16 1 0 0.700870 1.309345 1.468476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377830 0.000000 3 C 2.357244 1.412409 0.000000 4 C 3.271566 2.354974 1.389470 0.000000 5 C 3.003516 2.867414 2.550733 1.930180 0.000000 6 C 2.078628 2.583812 2.834817 2.871755 1.410975 7 H 2.145318 1.089052 2.175592 2.720972 3.321808 8 H 1.085294 2.165046 2.663719 3.684485 3.338177 9 H 1.083132 2.149021 3.358939 4.164110 3.677827 10 H 3.707060 2.666399 2.168800 1.091488 2.292955 11 H 4.185030 3.357378 2.148674 1.086902 2.418399 12 H 3.705411 3.397867 3.214152 2.281523 1.084492 13 H 3.717783 3.620835 2.942046 2.251761 1.088215 14 H 2.313171 2.921904 3.558110 3.582771 2.159287 15 H 2.312867 3.145641 3.270391 3.526629 2.147710 16 H 2.729461 2.177436 1.086479 2.155632 3.132816 6 7 8 9 10 6 C 0.000000 7 H 3.154338 0.000000 8 H 2.372912 3.118327 0.000000 9 H 2.547999 2.497956 1.804190 0.000000 10 H 3.262340 2.583662 4.355082 4.410641 0.000000 11 H 3.568638 3.787258 4.409410 5.136179 1.801610 12 H 2.140880 3.526328 4.238079 4.210394 2.125083 13 H 2.137288 4.222474 3.776854 4.501873 2.861483 14 H 1.079455 3.193463 2.860859 2.308131 3.694885 15 H 1.081698 3.922464 2.095175 2.802548 4.132284 16 H 3.308236 3.106586 2.598395 3.800913 3.119253 11 12 13 14 15 11 H 0.000000 12 H 2.752110 0.000000 13 H 2.242369 1.815444 0.000000 14 H 4.396659 2.447764 3.040145 0.000000 15 H 4.058536 3.042540 2.421891 1.830197 0.000000 16 H 2.498475 3.978861 3.213380 4.175289 3.405289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.711207 -0.181639 -0.093487 2 6 0 -0.771580 -1.059534 0.401304 3 6 0 0.376251 -1.231887 -0.403480 4 6 0 1.523867 -0.629848 0.097672 5 6 0 0.945471 1.211218 0.058544 6 6 0 -0.438306 1.461263 -0.057600 7 1 0 -0.734907 -1.284620 1.466211 8 1 0 -1.893123 -0.057698 -1.156223 9 1 0 -2.545814 0.147891 0.513157 10 1 0 1.746325 -0.629776 1.166250 11 1 0 2.431640 -0.613107 -0.499843 12 1 0 1.424057 1.464005 0.998319 13 1 0 1.561316 1.429822 -0.811606 14 1 0 -0.988113 1.827464 0.796117 15 1 0 -0.830663 1.743360 -1.025354 16 1 0 0.282302 -1.444781 -1.464746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5849726 4.0086407 2.4524962 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7925886626 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.000984 -0.000054 0.006942 Ang= -0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.138578840227 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0066 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 -0.003663279 -0.006638863 0.003705994 2 6 0.006567629 0.001592452 0.000228602 3 6 -0.004818553 0.004268003 -0.000928680 4 6 0.002682292 -0.006772303 -0.005012567 5 6 0.005252510 0.001428906 0.005410663 6 6 -0.006040741 0.006353921 -0.002626644 7 1 0.000612175 0.000254225 0.000315537 8 1 -0.000111790 0.002369446 0.000427577 9 1 -0.000024438 0.000122555 -0.000096992 10 1 0.000382404 0.002822364 0.000475929 11 1 0.000306337 0.000152773 0.000203110 12 1 0.000238315 -0.000343658 -0.001753329 13 1 -0.000127199 -0.001582466 0.000678578 14 1 -0.000150888 -0.002483724 -0.000760152 15 1 -0.000766439 -0.001927177 -0.000066370 16 1 -0.000338335 0.000383545 -0.000201257 ------------------------------------------------------------------- Cartesian Forces: Max 0.006772303 RMS 0.002931786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007043852 RMS 0.001981614 Search for a saddle point. Step number 19 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14045 0.00295 0.01004 0.01330 0.01595 Eigenvalues --- 0.01823 0.02134 0.02595 0.02944 0.03451 Eigenvalues --- 0.03678 0.03925 0.05477 0.07312 0.08022 Eigenvalues --- 0.08410 0.08657 0.08810 0.09978 0.10192 Eigenvalues --- 0.10357 0.11126 0.11367 0.11990 0.12995 Eigenvalues --- 0.16924 0.17954 0.20034 0.24390 0.26635 Eigenvalues --- 0.26828 0.26976 0.27197 0.27568 0.27773 Eigenvalues --- 0.28111 0.28890 0.31307 0.41820 0.64483 Eigenvalues --- 0.71762 0.72740 Eigenvectors required to have negative eigenvalues: D18 R15 A21 D21 D19 1 0.34961 0.34502 0.30075 -0.24881 -0.24058 R10 A20 D22 D11 R4 1 -0.20016 0.17896 0.16406 -0.15857 0.15838 RFO step: Lambda0=2.271166464D-04 Lambda=-2.79284773D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12354151 RMS(Int)= 0.01054788 Iteration 2 RMS(Cart)= 0.01365757 RMS(Int)= 0.00357535 Iteration 3 RMS(Cart)= 0.00016521 RMS(Int)= 0.00357462 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00357462 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00357462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60372 0.00704 0.00000 0.00757 0.00789 2.61162 R2 2.05091 -0.00042 0.00000 -0.00758 -0.00778 2.04313 R3 2.04682 0.00007 0.00000 0.00047 0.00047 2.04730 R4 2.66907 -0.00360 0.00000 -0.00396 -0.00341 2.66566 R5 2.05801 -0.00021 0.00000 -0.00055 -0.00055 2.05747 R6 2.62572 0.00528 0.00000 0.00347 0.00364 2.62936 R7 2.05315 -0.00011 0.00000 -0.00097 -0.00097 2.05218 R8 2.06261 -0.00239 0.00000 -0.00514 -0.00536 2.05725 R9 2.05395 0.00031 0.00000 -0.00031 -0.00031 2.05364 R10 2.66636 0.00513 0.00000 0.00292 0.00243 2.66878 R11 2.04939 0.00353 0.00000 0.01137 0.01139 2.06079 R12 2.05643 0.00105 0.00000 -0.00008 -0.00008 2.05635 R13 2.03987 0.00111 0.00000 0.00344 0.00344 2.04332 R14 2.04411 0.00085 0.00000 0.00393 0.00388 2.04799 R15 3.95931 -0.00114 0.00000 0.04625 0.04629 4.00560 R16 4.01583 -0.00043 0.00000 0.04353 0.04336 4.05918 A1 2.13971 0.00113 0.00000 -0.00444 -0.00355 2.13616 A2 2.11554 -0.00095 0.00000 -0.00286 -0.00204 2.11350 A3 1.96550 -0.00063 0.00000 0.00382 0.00326 1.96877 A4 2.01235 0.00191 0.00000 0.01080 0.00719 2.01954 A5 2.10111 0.00010 0.00000 0.00213 0.00273 2.10384 A6 2.09969 -0.00184 0.00000 -0.00849 -0.00662 2.09307 A7 1.99636 -0.00064 0.00000 -0.00607 -0.00834 1.98802 A8 2.10623 -0.00059 0.00000 0.00075 0.00182 2.10804 A9 2.10439 0.00114 0.00000 0.00831 0.00826 2.11265 A10 2.11937 -0.00060 0.00000 -0.02000 -0.01671 2.10266 A11 2.09233 0.00032 0.00000 0.00942 0.00987 2.10221 A12 1.94763 -0.00015 0.00000 0.00377 0.00187 1.94950 A13 2.05196 -0.00335 0.00000 -0.00681 -0.00272 2.04924 A14 2.04159 0.00134 0.00000 0.00438 0.00490 2.04649 A15 1.97833 0.00085 0.00000 -0.00023 -0.00131 1.97702 A16 2.08810 0.00052 0.00000 -0.00754 -0.00824 2.07986 A17 2.06643 -0.00237 0.00000 -0.00465 -0.00017 2.06626 A18 2.02011 0.00078 0.00000 -0.00421 -0.00609 2.01402 A19 1.52278 -0.00317 0.00000 -0.07342 -0.08070 1.44209 A20 1.46238 -0.00351 0.00000 -0.06953 -0.07652 1.38585 A21 1.47640 0.00307 0.00000 0.04163 0.03027 1.50667 A22 1.58644 -0.00126 0.00000 0.00631 -0.00468 1.58175 D1 0.57785 0.00138 0.00000 -0.01694 -0.01765 0.56020 D2 -2.95584 0.00145 0.00000 -0.00695 -0.01015 -2.96599 D3 -2.96361 -0.00014 0.00000 -0.02680 -0.02399 -2.98759 D4 -0.21410 -0.00007 0.00000 -0.01681 -0.01649 -0.23060 D5 -1.81727 -0.00180 0.00000 -0.11308 -0.10619 -1.92346 D6 1.69332 -0.00029 0.00000 -0.10277 -0.09936 1.59395 D7 1.86691 0.00093 0.00000 0.01805 0.01233 1.87924 D8 -0.86741 0.00087 0.00000 0.00858 0.00609 -0.86131 D9 -0.88294 0.00040 0.00000 0.00550 0.00265 -0.88029 D10 2.66593 0.00034 0.00000 -0.00397 -0.00359 2.66235 D11 0.67344 0.00159 0.00000 -0.03365 -0.03350 0.63994 D12 -3.02571 0.00064 0.00000 -0.04645 -0.04300 -3.06871 D13 -2.87496 0.00121 0.00000 -0.02611 -0.02890 -2.90386 D14 -0.29093 0.00026 0.00000 -0.03891 -0.03840 -0.32933 D15 -1.96984 0.00072 0.00000 -0.07459 -0.06701 -2.03685 D16 1.68774 0.00145 0.00000 -0.06517 -0.06126 1.62648 D17 -0.07099 0.00013 0.00000 -0.12367 -0.12250 -0.19349 D18 2.56673 -0.00196 0.00000 -0.16021 -0.15436 2.41237 D19 -2.51659 0.00144 0.00000 -0.11984 -0.12324 -2.63984 D20 0.12112 -0.00066 0.00000 -0.15638 -0.15510 -0.03398 D21 2.00775 -0.00164 0.00000 -0.13013 -0.13709 1.87065 D22 -1.80560 -0.00263 0.00000 -0.13193 -0.13396 -1.93956 D23 1.97101 -0.00104 0.00000 -0.12756 -0.13397 1.83704 D24 -1.65522 -0.00308 0.00000 -0.16365 -0.16535 -1.82057 D25 0.25710 0.00064 0.00000 0.18809 0.18395 0.44106 D26 0.28947 0.00151 0.00000 0.18654 0.18481 0.47428 Item Value Threshold Converged? Maximum Force 0.007044 0.000450 NO RMS Force 0.001982 0.000300 NO Maximum Displacement 0.344402 0.001800 NO RMS Displacement 0.127351 0.001200 NO Predicted change in Energy=-1.691832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.573050 0.672519 0.174008 2 6 0 -0.435054 1.242814 -0.364205 3 6 0 0.746609 1.078098 0.388359 4 6 0 1.651059 0.181030 -0.171306 5 6 0 0.536462 -1.400767 0.027921 6 6 0 -0.865107 -1.237990 -0.031956 7 1 0 -0.374784 1.457557 -1.429878 8 1 0 -1.731626 0.591766 1.240439 9 1 0 -2.495047 0.621684 -0.392610 10 1 0 1.776752 0.125167 -1.251231 11 1 0 2.566820 -0.077372 0.353681 12 1 0 1.027754 -1.845238 -0.838284 13 1 0 0.960415 -1.725152 0.976162 14 1 0 -1.372517 -1.382149 -0.975837 15 1 0 -1.449218 -1.472462 0.850288 16 1 0 0.764633 1.302097 1.450819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382007 0.000000 3 C 2.364585 1.410607 0.000000 4 C 3.279586 2.348715 1.391397 0.000000 5 C 2.961401 2.843611 2.513732 1.945277 0.000000 6 C 2.047840 2.539630 2.852816 2.892081 1.412259 7 H 2.150483 1.088764 2.169677 2.705100 3.335500 8 H 1.081177 2.163295 2.665372 3.688399 3.253399 9 H 1.083382 2.151785 3.365496 4.175326 3.668405 10 H 3.681314 2.632116 2.158131 1.088650 2.345852 11 H 4.211074 3.357008 2.156266 1.086739 2.445373 12 H 3.758726 3.449728 3.182702 2.222416 1.090521 13 H 3.579207 3.542984 2.872183 2.329636 1.088174 14 H 2.363053 2.853657 3.522008 3.497544 2.156867 15 H 2.252472 3.142649 3.397115 3.659154 2.150430 16 H 2.737038 2.176483 1.085966 2.161904 3.063033 6 7 8 9 10 6 C 0.000000 7 H 3.075805 0.000000 8 H 2.391203 3.117885 0.000000 9 H 2.499032 2.504022 1.802930 0.000000 10 H 3.213137 2.536984 4.328377 4.385434 0.000000 11 H 3.643333 3.766979 4.439676 5.164119 1.800270 12 H 2.145190 3.636696 4.227796 4.323709 2.148027 13 H 2.141532 4.207306 3.561605 4.395610 3.008548 14 H 1.081276 3.043938 2.989511 2.369721 3.502248 15 H 1.083752 3.865045 2.119671 2.650283 4.168415 16 H 3.362546 3.101750 2.603869 3.806140 3.116187 11 12 13 14 15 11 H 0.000000 12 H 2.629611 0.000000 13 H 2.383946 1.819662 0.000000 14 H 4.357572 2.448402 3.061130 0.000000 15 H 4.280356 3.020866 2.426113 1.829965 0.000000 16 H 2.520819 3.900634 3.070483 4.202528 3.599993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.676980 -0.323252 -0.136600 2 6 0 -0.667436 -1.110087 0.384605 3 6 0 0.507811 -1.191049 -0.391317 4 6 0 1.586126 -0.493559 0.144154 5 6 0 0.811009 1.280399 -0.046552 6 6 0 -0.593011 1.405083 0.040946 7 1 0 -0.630570 -1.328412 1.450617 8 1 0 -1.837232 -0.216233 -1.200465 9 1 0 -2.558078 -0.084525 0.446832 10 1 0 1.742105 -0.460080 1.221051 11 1 0 2.524544 -0.428032 -0.399978 12 1 0 1.399327 1.619551 0.806732 13 1 0 1.272787 1.508486 -1.005124 14 1 0 -1.041752 1.652712 0.993033 15 1 0 -1.135104 1.749535 -0.831983 16 1 0 0.458861 -1.418215 -1.452128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6220184 4.0217494 2.4666593 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9356147626 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998896 -0.000234 -0.002562 -0.046899 Ang= -5.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137322347902 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0065 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 -0.001240909 -0.011228417 -0.001417255 2 6 0.007686089 0.005511202 0.000989214 3 6 -0.007169568 0.005431947 -0.000884569 4 6 -0.000634631 -0.008241724 -0.000476277 5 6 0.013776263 0.001133680 -0.001435606 6 6 -0.009541552 0.010659544 0.001351660 7 1 -0.000170840 -0.000013649 0.000133374 8 1 -0.000230991 0.002212284 0.002498232 9 1 -0.000552479 0.000961062 -0.000006158 10 1 0.000465166 0.000724915 -0.000724915 11 1 -0.000929506 -0.000952384 0.000554657 12 1 -0.001408602 -0.001698698 0.000601371 13 1 0.000086838 0.000462537 -0.000210560 14 1 -0.000030906 -0.001684757 -0.000172716 15 1 -0.000186824 -0.003360629 -0.000582849 16 1 0.000082453 0.000083086 -0.000217602 ------------------------------------------------------------------- Cartesian Forces: Max 0.013776263 RMS 0.004097339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009782152 RMS 0.002568587 Search for a saddle point. Step number 20 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 13 14 15 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16355 0.00222 0.01015 0.01236 0.01484 Eigenvalues --- 0.01894 0.02147 0.02428 0.02911 0.03524 Eigenvalues --- 0.03715 0.03904 0.05465 0.07440 0.08144 Eigenvalues --- 0.08446 0.08660 0.08812 0.10040 0.10315 Eigenvalues --- 0.10364 0.11237 0.11507 0.11998 0.12999 Eigenvalues --- 0.16778 0.18703 0.20723 0.24395 0.26641 Eigenvalues --- 0.26861 0.26962 0.27252 0.27577 0.27780 Eigenvalues --- 0.28168 0.28974 0.31324 0.41800 0.64534 Eigenvalues --- 0.71717 0.72432 Eigenvectors required to have negative eigenvalues: D18 R15 A21 R10 R16 1 0.41038 0.31120 0.24725 -0.20529 0.20449 D21 A20 D19 D22 D17 1 -0.20222 0.20060 -0.19374 0.17200 0.16682 RFO step: Lambda0=1.413549384D-03 Lambda=-1.16646366D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04145453 RMS(Int)= 0.00109223 Iteration 2 RMS(Cart)= 0.00115457 RMS(Int)= 0.00033974 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00033974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61162 0.00457 0.00000 -0.00492 -0.00501 2.60660 R2 2.04313 0.00263 0.00000 0.01269 0.01275 2.05587 R3 2.04730 0.00043 0.00000 -0.00097 -0.00097 2.04633 R4 2.66566 -0.00581 0.00000 0.00804 0.00791 2.67357 R5 2.05747 -0.00014 0.00000 -0.00183 -0.00183 2.05563 R6 2.62936 0.00560 0.00000 -0.00977 -0.00977 2.61959 R7 2.05218 -0.00019 0.00000 0.00120 0.00120 2.05338 R8 2.05725 0.00187 0.00000 -0.00029 -0.00023 2.05702 R9 2.05364 -0.00029 0.00000 -0.00368 -0.00368 2.04996 R10 2.66878 0.00978 0.00000 -0.00968 -0.00957 2.65921 R11 2.06079 -0.00141 0.00000 -0.00739 -0.00742 2.05337 R12 2.05635 -0.00029 0.00000 -0.00591 -0.00591 2.05044 R13 2.04332 0.00039 0.00000 0.00149 0.00149 2.04481 R14 2.04799 0.00047 0.00000 -0.00146 -0.00143 2.04656 R15 4.00560 -0.00295 0.00000 0.04732 0.04725 4.05285 R16 4.05918 -0.00358 0.00000 0.08047 0.08055 4.13974 A1 2.13616 -0.00324 0.00000 -0.01410 -0.01373 2.12243 A2 2.11350 0.00108 0.00000 0.00594 0.00584 2.11934 A3 1.96877 0.00107 0.00000 0.00388 0.00364 1.97241 A4 2.01954 -0.00405 0.00000 -0.00835 -0.00859 2.01096 A5 2.10384 0.00182 0.00000 0.00713 0.00717 2.11101 A6 2.09307 0.00167 0.00000 0.00392 0.00402 2.09709 A7 1.98802 -0.00111 0.00000 0.01481 0.01460 2.00261 A8 2.10804 0.00015 0.00000 -0.00901 -0.00894 2.09910 A9 2.11265 0.00060 0.00000 -0.00106 -0.00107 2.11158 A10 2.10266 -0.00273 0.00000 0.00287 0.00279 2.10546 A11 2.10221 0.00020 0.00000 0.00573 0.00514 2.10735 A12 1.94950 0.00153 0.00000 0.01815 0.01753 1.96703 A13 2.04924 -0.00197 0.00000 0.00948 0.00868 2.05793 A14 2.04649 0.00044 0.00000 0.02155 0.02064 2.06714 A15 1.97702 -0.00002 0.00000 0.01531 0.01443 1.99145 A16 2.07986 -0.00053 0.00000 -0.00100 -0.00100 2.07886 A17 2.06626 -0.00125 0.00000 0.01154 0.01157 2.07783 A18 2.01402 -0.00047 0.00000 -0.01269 -0.01260 2.00142 A19 1.44209 -0.00280 0.00000 -0.00177 -0.00246 1.43962 A20 1.38585 -0.00300 0.00000 0.01024 0.00994 1.39579 A21 1.50667 -0.00486 0.00000 -0.00782 -0.00840 1.49827 A22 1.58175 -0.00178 0.00000 -0.00887 -0.00985 1.57190 D1 0.56020 0.00311 0.00000 0.00068 0.00069 0.56089 D2 -2.96599 0.00189 0.00000 0.00885 0.00864 -2.95735 D3 -2.98759 0.00009 0.00000 -0.01125 -0.01098 -2.99858 D4 -0.23060 -0.00113 0.00000 -0.00308 -0.00303 -0.23363 D5 -1.92346 -0.00149 0.00000 -0.04621 -0.04563 -1.96908 D6 1.59395 0.00121 0.00000 -0.03603 -0.03574 1.55821 D7 1.87924 -0.00090 0.00000 -0.03666 -0.03709 1.84215 D8 -0.86131 -0.00014 0.00000 -0.04889 -0.04909 -0.91040 D9 -0.88029 0.00026 0.00000 -0.04556 -0.04575 -0.92604 D10 2.66235 0.00103 0.00000 -0.05779 -0.05774 2.60460 D11 0.63994 0.00216 0.00000 -0.01082 -0.01088 0.62906 D12 -3.06871 0.00063 0.00000 0.04878 0.04893 -3.01978 D13 -2.90386 0.00127 0.00000 -0.00057 -0.00076 -2.90462 D14 -0.32933 -0.00025 0.00000 0.05903 0.05906 -0.27027 D15 -2.03685 -0.00347 0.00000 -0.01872 -0.01829 -2.05514 D16 1.62648 -0.00181 0.00000 -0.07030 -0.07038 1.55611 D17 -0.19349 -0.00031 0.00000 -0.02880 -0.02842 -0.22191 D18 2.41237 -0.00496 0.00000 -0.03692 -0.03629 2.37607 D19 -2.63984 0.00191 0.00000 -0.10089 -0.10111 -2.74095 D20 -0.03398 -0.00274 0.00000 -0.10901 -0.10899 -0.14297 D21 1.87065 0.00178 0.00000 -0.03863 -0.03866 1.83199 D22 -1.93956 -0.00014 0.00000 0.03321 0.03349 -1.90606 D23 1.83704 0.00324 0.00000 -0.02993 -0.03000 1.80705 D24 -1.82057 -0.00125 0.00000 -0.03459 -0.03445 -1.85503 D25 0.44106 -0.00056 0.00000 0.06675 0.06725 0.50830 D26 0.47428 -0.00398 0.00000 0.02543 0.02586 0.50014 Item Value Threshold Converged? Maximum Force 0.009782 0.000450 NO RMS Force 0.002569 0.000300 NO Maximum Displacement 0.120199 0.001800 NO RMS Displacement 0.041704 0.001200 NO Predicted change in Energy= 9.341264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561829 0.675975 0.180089 2 6 0 -0.443684 1.272257 -0.364722 3 6 0 0.751389 1.099364 0.372533 4 6 0 1.646878 0.195481 -0.177666 5 6 0 0.531366 -1.443948 0.041885 6 6 0 -0.861233 -1.264485 -0.051169 7 1 0 -0.401811 1.521164 -1.422827 8 1 0 -1.687430 0.575672 1.256071 9 1 0 -2.498544 0.631560 -0.361390 10 1 0 1.761863 0.115859 -1.257173 11 1 0 2.541894 -0.096354 0.361366 12 1 0 1.042539 -1.902268 -0.800335 13 1 0 0.956607 -1.694753 1.008112 14 1 0 -1.344831 -1.387293 -1.011333 15 1 0 -1.481312 -1.510237 0.802050 16 1 0 0.782240 1.343605 1.430879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379355 0.000000 3 C 2.359507 1.414792 0.000000 4 C 3.264148 2.359001 1.386227 0.000000 5 C 2.982388 2.914416 2.574136 1.995068 0.000000 6 C 2.075982 2.589928 2.892725 2.904845 1.407195 7 H 2.151587 1.087793 2.175110 2.739523 3.436290 8 H 1.087922 2.158496 2.646267 3.649350 3.236691 9 H 1.082870 2.152430 3.364454 4.172343 3.694688 10 H 3.664203 2.645405 2.155060 1.088530 2.373747 11 H 4.179701 3.363626 2.153085 1.084794 2.441373 12 H 3.793587 3.532170 3.235766 2.270130 1.086595 13 H 3.556472 3.556492 2.872832 2.335707 1.085047 14 H 2.392415 2.881558 3.534499 3.485756 2.152345 15 H 2.274388 3.190658 3.461135 3.695252 2.152467 16 H 2.739501 2.175353 1.086601 2.157129 3.124531 6 7 8 9 10 6 C 0.000000 7 H 3.138847 0.000000 8 H 2.403676 3.118215 0.000000 9 H 2.524285 2.512834 1.810307 0.000000 10 H 3.200068 2.585307 4.292488 4.383999 0.000000 11 H 3.621601 3.803302 4.374848 5.143759 1.809185 12 H 2.142980 3.767430 4.221578 4.376325 2.190654 13 H 2.147498 4.254043 3.493887 4.384671 3.009696 14 H 1.082064 3.085083 3.018564 2.414384 3.459979 15 H 1.082993 3.912134 2.144676 2.641145 4.171663 16 H 3.420468 3.094696 2.592209 3.805625 3.113301 11 12 13 14 15 11 H 0.000000 12 H 2.618958 0.000000 13 H 2.342284 1.822341 0.000000 14 H 4.319428 2.451378 3.077223 0.000000 15 H 4.287127 3.015153 2.453560 1.822663 0.000000 16 H 2.512712 3.947374 3.072581 4.236346 3.696418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.679522 -0.255383 -0.150106 2 6 0 -0.732329 -1.106848 0.379471 3 6 0 0.455571 -1.233383 -0.378499 4 6 0 1.554814 -0.575881 0.151577 5 6 0 0.871603 1.286714 -0.058804 6 6 0 -0.520646 1.454366 0.058381 7 1 0 -0.734248 -1.356860 1.438142 8 1 0 -1.795506 -0.128932 -1.224411 9 1 0 -2.567139 0.018180 0.406586 10 1 0 1.704682 -0.525293 1.228553 11 1 0 2.484490 -0.513233 -0.403901 12 1 0 1.494195 1.606931 0.772177 13 1 0 1.328381 1.424154 -1.033376 14 1 0 -0.942501 1.693431 1.025723 15 1 0 -1.076384 1.843411 -0.785818 16 1 0 0.407079 -1.479295 -1.435796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4579083 4.0423767 2.4242588 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4438972584 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 -0.000480 0.001728 0.022279 Ang= -2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137433253964 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0065 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 -0.000081649 0.002858722 0.000765930 2 6 -0.002958991 -0.001500969 -0.000597387 3 6 0.002878045 -0.002897517 0.000471381 4 6 0.001313339 0.004127739 -0.000087987 5 6 -0.005440060 -0.001388023 0.000071617 6 6 0.003428060 -0.003041042 -0.000104017 7 1 0.000093368 0.000081186 0.000015796 8 1 0.000027761 0.000295504 -0.000978150 9 1 0.000116242 -0.000202410 -0.000053167 10 1 -0.000274973 -0.000807390 0.000371048 11 1 0.000362158 0.000303993 -0.000111667 12 1 0.000723806 0.001642235 -0.000110199 13 1 -0.000182734 -0.000392333 0.000083679 14 1 -0.000063233 0.000205666 0.000021983 15 1 0.000045499 0.000614694 0.000213905 16 1 0.000013362 0.000099946 0.000027233 ------------------------------------------------------------------- Cartesian Forces: Max 0.005440060 RMS 0.001544269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003410949 RMS 0.001078040 Search for a saddle point. Step number 21 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 9 10 12 13 14 15 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.16500 0.00324 0.00796 0.01146 0.01517 Eigenvalues --- 0.01943 0.02164 0.02434 0.02835 0.03496 Eigenvalues --- 0.03604 0.03875 0.05235 0.06874 0.08261 Eigenvalues --- 0.08364 0.08603 0.08727 0.10050 0.10278 Eigenvalues --- 0.10503 0.11183 0.11574 0.11918 0.12921 Eigenvalues --- 0.16077 0.18245 0.20595 0.24367 0.26638 Eigenvalues --- 0.26833 0.26961 0.27285 0.27579 0.27780 Eigenvalues --- 0.28080 0.28973 0.31312 0.41966 0.64553 Eigenvalues --- 0.71555 0.72320 Eigenvectors required to have negative eigenvalues: D18 R15 A21 D19 D21 1 0.36563 0.32718 0.24702 -0.23698 -0.21980 R16 R10 A20 D22 D14 1 0.21975 -0.19967 0.19119 0.17639 0.17031 RFO step: Lambda0=2.262545943D-04 Lambda=-4.09951218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04454522 RMS(Int)= 0.00134710 Iteration 2 RMS(Cart)= 0.00155947 RMS(Int)= 0.00041156 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00041156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60660 -0.00089 0.00000 0.00726 0.00719 2.61380 R2 2.05587 -0.00107 0.00000 -0.00378 -0.00379 2.05209 R3 2.04633 -0.00007 0.00000 0.00187 0.00187 2.04820 R4 2.67357 0.00286 0.00000 -0.00378 -0.00380 2.66977 R5 2.05563 0.00001 0.00000 -0.00029 -0.00029 2.05534 R6 2.61959 -0.00218 0.00000 -0.00137 -0.00134 2.61825 R7 2.05338 0.00005 0.00000 0.00056 0.00056 2.05394 R8 2.05702 -0.00083 0.00000 -0.00013 -0.00012 2.05690 R9 2.04996 0.00016 0.00000 -0.00094 -0.00094 2.04903 R10 2.65921 -0.00341 0.00000 0.00418 0.00420 2.66342 R11 2.05337 0.00044 0.00000 -0.00075 -0.00076 2.05260 R12 2.05044 0.00009 0.00000 -0.00134 -0.00134 2.04911 R13 2.04481 -0.00001 0.00000 0.00196 0.00196 2.04676 R14 2.04656 -0.00015 0.00000 0.00242 0.00246 2.04902 R15 4.05285 0.00159 0.00000 0.00213 0.00206 4.05491 R16 4.13974 0.00131 0.00000 -0.08184 -0.08176 4.05798 A1 2.12243 0.00099 0.00000 -0.00167 -0.00119 2.12125 A2 2.11934 -0.00042 0.00000 -0.00704 -0.00734 2.11200 A3 1.97241 -0.00030 0.00000 -0.00390 -0.00449 1.96792 A4 2.01096 0.00192 0.00000 -0.00216 -0.00222 2.00874 A5 2.11101 -0.00080 0.00000 -0.00288 -0.00300 2.10801 A6 2.09709 -0.00089 0.00000 0.00090 0.00087 2.09795 A7 2.00261 0.00059 0.00000 0.00170 0.00105 2.00366 A8 2.09910 -0.00019 0.00000 0.00070 0.00106 2.10016 A9 2.11158 -0.00025 0.00000 -0.00156 -0.00139 2.11019 A10 2.10546 0.00114 0.00000 0.00783 0.00768 2.11314 A11 2.10735 0.00004 0.00000 0.00259 0.00267 2.11001 A12 1.96703 -0.00065 0.00000 -0.00066 -0.00070 1.96633 A13 2.05793 0.00137 0.00000 -0.00146 -0.00069 2.05724 A14 2.06714 -0.00058 0.00000 -0.00111 -0.00134 2.06579 A15 1.99145 -0.00015 0.00000 0.00597 0.00572 1.99717 A16 2.07886 0.00005 0.00000 -0.00748 -0.00760 2.07127 A17 2.07783 0.00051 0.00000 -0.01396 -0.01435 2.06348 A18 2.00142 0.00017 0.00000 -0.00019 -0.00049 2.00093 A19 1.43962 0.00078 0.00000 -0.00284 -0.00366 1.43596 A20 1.39579 0.00147 0.00000 0.03030 0.02963 1.42542 A21 1.49827 0.00270 0.00000 0.03383 0.03285 1.53112 A22 1.57190 0.00011 0.00000 -0.02069 -0.02194 1.54996 D1 0.56089 -0.00088 0.00000 0.03298 0.03307 0.59395 D2 -2.95735 -0.00041 0.00000 0.02158 0.02130 -2.93605 D3 -2.99858 -0.00016 0.00000 -0.00438 -0.00386 -3.00244 D4 -0.23363 0.00032 0.00000 -0.01577 -0.01563 -0.24926 D5 -1.96908 0.00023 0.00000 0.00425 0.00515 -1.96393 D6 1.55821 -0.00039 0.00000 0.03948 0.04001 1.59822 D7 1.84215 0.00043 0.00000 0.02600 0.02537 1.86751 D8 -0.91040 0.00005 0.00000 0.02413 0.02375 -0.88665 D9 -0.92604 -0.00006 0.00000 0.03818 0.03796 -0.88808 D10 2.60460 -0.00043 0.00000 0.03630 0.03634 2.64094 D11 0.62906 -0.00099 0.00000 -0.02260 -0.02280 0.60626 D12 -3.01978 0.00004 0.00000 -0.00044 -0.00023 -3.02000 D13 -2.90462 -0.00059 0.00000 -0.02015 -0.02057 -2.92519 D14 -0.27027 0.00044 0.00000 0.00201 0.00200 -0.26827 D15 -2.05514 0.00235 0.00000 0.06503 0.06565 -1.98949 D16 1.55611 0.00126 0.00000 0.04387 0.04411 1.60021 D17 -0.22191 0.00062 0.00000 0.09176 0.09181 -0.13010 D18 2.37607 0.00212 0.00000 0.04854 0.04922 2.42529 D19 -2.74095 -0.00040 0.00000 0.08401 0.08364 -2.65731 D20 -0.14297 0.00111 0.00000 0.04078 0.04105 -0.10191 D21 1.83199 -0.00068 0.00000 0.03649 0.03612 1.86811 D22 -1.90606 0.00011 0.00000 0.04160 0.04164 -1.86443 D23 1.80705 -0.00082 0.00000 0.05451 0.05381 1.86085 D24 -1.85503 0.00058 0.00000 0.01118 0.01097 -1.84406 D25 0.50830 0.00030 0.00000 -0.06644 -0.06583 0.44248 D26 0.50014 0.00186 0.00000 -0.05007 -0.05071 0.44943 Item Value Threshold Converged? Maximum Force 0.003411 0.000450 NO RMS Force 0.001078 0.000300 NO Maximum Displacement 0.117038 0.001800 NO RMS Displacement 0.044275 0.001200 NO Predicted change in Energy=-1.031395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560216 0.660445 0.164788 2 6 0 -0.433160 1.255257 -0.372875 3 6 0 0.749523 1.089869 0.382016 4 6 0 1.667512 0.206183 -0.162095 5 6 0 0.520636 -1.428924 0.018748 6 6 0 -0.876154 -1.245136 -0.022029 7 1 0 -0.377044 1.483261 -1.434868 8 1 0 -1.712119 0.597703 1.238197 9 1 0 -2.488344 0.616262 -0.393224 10 1 0 1.794123 0.120414 -1.239763 11 1 0 2.557250 -0.080696 0.387240 12 1 0 1.004564 -1.840550 -0.862269 13 1 0 0.974153 -1.723799 0.958517 14 1 0 -1.393870 -1.402419 -0.960293 15 1 0 -1.452768 -1.498589 0.860564 16 1 0 0.760015 1.322322 1.443715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383162 0.000000 3 C 2.359340 1.412781 0.000000 4 C 3.275886 2.357500 1.385518 0.000000 5 C 2.952412 2.875399 2.555126 2.005393 0.000000 6 C 2.033244 2.563455 2.873730 2.931925 1.409420 7 H 2.153095 1.087641 2.173701 2.726001 3.376336 8 H 1.085918 2.159553 2.652348 3.679132 3.252609 9 H 1.083860 2.152327 3.362898 4.182430 3.661485 10 H 3.676410 2.645780 2.158981 1.088464 2.367714 11 H 4.189546 3.362305 2.153631 1.084298 2.470081 12 H 3.726649 3.448271 3.193844 2.262489 1.086192 13 H 3.568985 3.553577 2.880892 2.336953 1.084341 14 H 2.355607 2.886393 3.550693 3.549194 2.150478 15 H 2.270920 3.185065 3.432085 3.699760 2.146586 16 H 2.730788 2.174434 1.086899 2.155909 3.107601 6 7 8 9 10 6 C 0.000000 7 H 3.112776 0.000000 8 H 2.383918 3.116394 0.000000 9 H 2.490330 2.508844 1.806766 0.000000 10 H 3.236972 2.570872 4.319933 4.393407 0.000000 11 H 3.648518 3.791585 4.405890 5.152950 1.808299 12 H 2.144206 3.644781 4.211579 4.296083 2.147391 13 H 2.148075 4.223654 3.561411 4.392263 2.984277 14 H 1.083100 3.096176 2.989168 2.365272 3.544069 15 H 1.084294 3.913773 2.145766 2.667770 4.192237 16 H 3.378949 3.099200 2.584329 3.797986 3.116892 11 12 13 14 15 11 H 0.000000 12 H 2.658795 0.000000 13 H 2.352093 1.824778 0.000000 14 H 4.378829 2.440092 3.064743 0.000000 15 H 4.279568 3.020525 2.439316 1.824345 0.000000 16 H 2.512898 3.921877 3.091945 4.224060 3.632357 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.647277 -0.383635 -0.135705 2 6 0 -0.621671 -1.150700 0.386675 3 6 0 0.559576 -1.179081 -0.387794 4 6 0 1.616463 -0.453257 0.137403 5 6 0 0.744304 1.344511 -0.032795 6 6 0 -0.663003 1.387647 0.031169 7 1 0 -0.585358 -1.382543 1.448698 8 1 0 -1.804854 -0.299538 -1.206833 9 1 0 -2.546901 -0.189722 0.436856 10 1 0 1.773007 -0.386701 1.212493 11 1 0 2.531524 -0.314225 -0.427429 12 1 0 1.302566 1.674863 0.838425 13 1 0 1.223698 1.560718 -0.981072 14 1 0 -1.133147 1.628034 0.976835 15 1 0 -1.205928 1.728621 -0.843281 16 1 0 0.515038 -1.412414 -1.448417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5212480 4.0346124 2.4405541 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6359636765 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999053 -0.000366 -0.000576 -0.043509 Ang= -4.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137356657424 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0065 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 -0.000437428 -0.002471896 0.000072919 2 6 0.001418717 0.000857544 0.000199423 3 6 -0.001011967 0.001188040 -0.000367077 4 6 -0.000400959 -0.001796153 -0.000994369 5 6 0.002148082 0.000283407 -0.000147224 6 6 -0.001702308 0.001693347 0.000069512 7 1 0.000033183 0.000134303 0.000068449 8 1 -0.000083108 0.000607160 0.000414364 9 1 -0.000110992 0.000073838 -0.000015155 10 1 0.000388018 0.000555685 0.000367596 11 1 0.000023961 -0.000095286 0.000055172 12 1 0.000114112 -0.000295833 0.000293754 13 1 0.000004374 -0.000302067 0.000085867 14 1 -0.000105947 -0.000122698 -0.000095888 15 1 -0.000325625 -0.000427714 -0.000015353 16 1 0.000047887 0.000118326 0.000008011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471896 RMS 0.000768520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982342 RMS 0.000467542 Search for a saddle point. Step number 22 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 13 14 15 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.16992 0.00551 0.00822 0.01026 0.01480 Eigenvalues --- 0.01941 0.02145 0.02323 0.02788 0.03455 Eigenvalues --- 0.03609 0.03850 0.05140 0.06776 0.08211 Eigenvalues --- 0.08416 0.08612 0.08741 0.10020 0.10227 Eigenvalues --- 0.10567 0.11185 0.11564 0.11964 0.12917 Eigenvalues --- 0.16195 0.18526 0.20774 0.24409 0.26639 Eigenvalues --- 0.26857 0.26951 0.27306 0.27589 0.27782 Eigenvalues --- 0.28070 0.28995 0.31319 0.41926 0.64521 Eigenvalues --- 0.71550 0.72165 Eigenvectors required to have negative eigenvalues: D18 R15 R16 D19 A21 1 0.36441 0.31083 0.25748 -0.24284 0.21601 R10 D21 A20 D10 D22 1 -0.20711 -0.20500 0.18455 -0.17532 0.16167 RFO step: Lambda0=3.245595524D-05 Lambda=-7.23635937D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01187042 RMS(Int)= 0.00010007 Iteration 2 RMS(Cart)= 0.00012700 RMS(Int)= 0.00003372 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61380 0.00141 0.00000 0.00131 0.00132 2.61511 R2 2.05209 0.00040 0.00000 0.00114 0.00113 2.05322 R3 2.04820 0.00010 0.00000 0.00064 0.00064 2.04884 R4 2.66977 -0.00094 0.00000 0.00069 0.00070 2.67047 R5 2.05534 -0.00004 0.00000 -0.00042 -0.00042 2.05492 R6 2.61825 0.00107 0.00000 -0.00194 -0.00194 2.61631 R7 2.05394 0.00003 0.00000 0.00066 0.00066 2.05460 R8 2.05690 -0.00052 0.00000 -0.00304 -0.00304 2.05386 R9 2.04903 0.00007 0.00000 0.00003 0.00003 2.04906 R10 2.66342 0.00198 0.00000 -0.00077 -0.00078 2.66264 R11 2.05260 0.00001 0.00000 -0.00183 -0.00182 2.05078 R12 2.04911 0.00016 0.00000 -0.00025 -0.00025 2.04886 R13 2.04676 0.00015 0.00000 0.00099 0.00099 2.04776 R14 2.04902 0.00027 0.00000 0.00175 0.00175 2.05076 R15 4.05491 -0.00058 0.00000 0.01371 0.01371 4.06862 R16 4.05798 -0.00034 0.00000 0.01324 0.01324 4.07122 A1 2.12125 -0.00037 0.00000 -0.00332 -0.00337 2.11788 A2 2.11200 0.00004 0.00000 -0.00143 -0.00146 2.11054 A3 1.96792 0.00007 0.00000 -0.00120 -0.00124 1.96668 A4 2.00874 -0.00025 0.00000 -0.00105 -0.00110 2.00765 A5 2.10801 0.00022 0.00000 0.00104 0.00105 2.10906 A6 2.09795 -0.00001 0.00000 -0.00029 -0.00026 2.09769 A7 2.00366 -0.00017 0.00000 0.00302 0.00303 2.00669 A8 2.10016 -0.00005 0.00000 -0.00181 -0.00181 2.09835 A9 2.11019 0.00013 0.00000 -0.00043 -0.00044 2.10975 A10 2.11314 -0.00012 0.00000 0.00368 0.00371 2.11685 A11 2.11001 0.00001 0.00000 0.00059 0.00057 2.11058 A12 1.96633 -0.00007 0.00000 -0.00055 -0.00059 1.96575 A13 2.05724 -0.00005 0.00000 0.00709 0.00707 2.06431 A14 2.06579 0.00006 0.00000 0.00174 0.00173 2.06752 A15 1.99717 -0.00022 0.00000 -0.00184 -0.00188 1.99529 A16 2.07127 0.00005 0.00000 -0.00093 -0.00095 2.07031 A17 2.06348 -0.00030 0.00000 -0.00021 -0.00016 2.06332 A18 2.00093 -0.00005 0.00000 -0.00226 -0.00229 1.99864 A19 1.43596 -0.00083 0.00000 -0.01199 -0.01206 1.42391 A20 1.42542 -0.00059 0.00000 -0.00359 -0.00365 1.42177 A21 1.53112 -0.00008 0.00000 0.00726 0.00717 1.53829 A22 1.54996 -0.00048 0.00000 -0.00619 -0.00628 1.54369 D1 0.59395 0.00060 0.00000 0.01113 0.01111 0.60506 D2 -2.93605 0.00048 0.00000 0.01022 0.01019 -2.92587 D3 -3.00244 -0.00005 0.00000 -0.00482 -0.00480 -3.00724 D4 -0.24926 -0.00018 0.00000 -0.00573 -0.00572 -0.25498 D5 -1.96393 -0.00065 0.00000 -0.02174 -0.02169 -1.98562 D6 1.59822 -0.00006 0.00000 -0.00700 -0.00698 1.59124 D7 1.86751 -0.00013 0.00000 -0.00567 -0.00571 1.86180 D8 -0.88665 0.00008 0.00000 -0.00772 -0.00773 -0.89438 D9 -0.88808 -0.00006 0.00000 -0.00509 -0.00512 -0.89320 D10 2.64094 0.00015 0.00000 -0.00714 -0.00714 2.63381 D11 0.60626 0.00069 0.00000 -0.00306 -0.00306 0.60320 D12 -3.02000 0.00023 0.00000 0.00582 0.00585 -3.01415 D13 -2.92519 0.00045 0.00000 -0.00133 -0.00135 -2.92654 D14 -0.26827 -0.00002 0.00000 0.00755 0.00756 -0.26071 D15 -1.98949 -0.00035 0.00000 -0.00103 -0.00097 -1.99046 D16 1.60021 0.00005 0.00000 -0.00942 -0.00938 1.59083 D17 -0.13010 -0.00017 0.00000 -0.00581 -0.00579 -0.13589 D18 2.42529 -0.00074 0.00000 -0.01268 -0.01262 2.41267 D19 -2.65731 0.00027 0.00000 -0.01695 -0.01699 -2.67430 D20 -0.10191 -0.00030 0.00000 -0.02382 -0.02382 -0.12574 D21 1.86811 -0.00018 0.00000 -0.01471 -0.01477 1.85334 D22 -1.86443 -0.00051 0.00000 -0.00292 -0.00294 -1.86737 D23 1.86085 0.00041 0.00000 -0.00856 -0.00861 1.85225 D24 -1.84406 -0.00009 0.00000 -0.01476 -0.01476 -1.85882 D25 0.44248 0.00008 0.00000 0.01600 0.01593 0.45841 D26 0.44943 -0.00033 0.00000 0.01440 0.01441 0.46384 Item Value Threshold Converged? Maximum Force 0.001982 0.000450 NO RMS Force 0.000468 0.000300 NO Maximum Displacement 0.032408 0.001800 NO RMS Displacement 0.011893 0.001200 NO Predicted change in Energy=-2.008925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556154 0.653346 0.169732 2 6 0 -0.434398 1.256568 -0.371426 3 6 0 0.752775 1.092212 0.377311 4 6 0 1.670846 0.211237 -0.168444 5 6 0 0.515230 -1.433736 0.026223 6 6 0 -0.880001 -1.245028 -0.028814 7 1 0 -0.383901 1.489779 -1.432339 8 1 0 -1.703616 0.595226 1.244626 9 1 0 -2.487999 0.612152 -0.382946 10 1 0 1.795115 0.120218 -1.244327 11 1 0 2.560505 -0.077308 0.380182 12 1 0 1.012871 -1.847053 -0.845119 13 1 0 0.961086 -1.719155 0.972403 14 1 0 -1.387338 -1.396232 -0.974325 15 1 0 -1.468134 -1.507184 0.844726 16 1 0 0.767214 1.326560 1.438905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383859 0.000000 3 C 2.359416 1.413152 0.000000 4 C 3.274653 2.359231 1.384493 0.000000 5 C 2.944000 2.880565 2.561269 2.019722 0.000000 6 C 2.024952 2.563968 2.879858 2.940582 1.409009 7 H 2.154165 1.087416 2.173689 2.730217 3.388625 8 H 1.086518 2.158683 2.651997 3.678479 3.244143 9 H 1.084198 2.152366 3.363192 4.183627 3.656837 10 H 3.676247 2.650278 2.158924 1.086854 2.380584 11 H 4.186291 3.363568 2.153062 1.084317 2.479584 12 H 3.725830 3.457085 3.193941 2.264371 1.085226 13 H 3.550991 3.550800 2.881199 2.351957 1.084209 14 H 2.353324 2.882522 3.549557 3.547659 2.149945 15 H 2.265227 3.191545 3.450764 3.719231 2.146875 16 H 2.731676 2.173952 1.087249 2.155010 3.111012 6 7 8 9 10 6 C 0.000000 7 H 3.113707 0.000000 8 H 2.384644 3.115768 0.000000 9 H 2.481972 2.509717 1.806802 0.000000 10 H 3.240002 2.580534 4.319912 4.396480 0.000000 11 H 3.656218 3.796120 4.402533 5.152195 1.806619 12 H 2.147499 3.664730 4.208451 4.303183 2.154397 13 H 2.148681 4.229543 3.539929 4.378144 2.998799 14 H 1.083626 3.089616 2.998280 2.365331 3.535608 15 H 1.085218 3.916934 2.153021 2.653090 4.202544 16 H 3.388301 3.097700 2.584104 3.798148 3.116341 11 12 13 14 15 11 H 0.000000 12 H 2.651138 0.000000 13 H 2.367389 1.822753 0.000000 14 H 4.377181 2.445595 3.067429 0.000000 15 H 4.300033 3.021005 2.441791 1.824221 0.000000 16 H 2.511501 3.917771 3.087327 4.228400 3.657859 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.634300 -0.411282 -0.139811 2 6 0 -0.598863 -1.165176 0.384190 3 6 0 0.586263 -1.169947 -0.385521 4 6 0 1.628259 -0.425743 0.141000 5 6 0 0.711476 1.364806 -0.039905 6 6 0 -0.695243 1.373741 0.039894 7 1 0 -0.562900 -1.401775 1.444945 8 1 0 -1.791053 -0.334461 -1.212214 9 1 0 -2.541288 -0.239064 0.428695 10 1 0 1.782980 -0.351645 1.214230 11 1 0 2.539792 -0.265559 -0.423969 12 1 0 1.277417 1.705375 0.821164 13 1 0 1.176225 1.583624 -0.994701 14 1 0 -1.159643 1.595852 0.993437 15 1 0 -1.256090 1.714655 -0.824355 16 1 0 0.549009 -1.405395 -1.446316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5070404 4.0368682 2.4368759 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5883086908 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000419 -0.000119 -0.010318 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137333593691 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0065 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 -0.000386270 -0.000938774 0.000023295 2 6 0.000866841 0.000272217 -0.000034395 3 6 -0.000509010 0.000545345 -0.000128185 4 6 -0.000120300 -0.000873068 -0.000015568 5 6 0.001109366 0.000107100 0.000102260 6 6 -0.000832399 0.000855290 0.000174208 7 1 -0.000000643 0.000062906 0.000018623 8 1 0.000034046 0.000152125 0.000214036 9 1 -0.000059142 -0.000006882 -0.000009080 10 1 0.000047944 0.000245557 -0.000145760 11 1 -0.000065903 -0.000099017 0.000064306 12 1 -0.000048076 -0.000102881 -0.000022753 13 1 0.000032081 0.000048583 -0.000014950 14 1 -0.000027454 -0.000102248 -0.000039982 15 1 -0.000083743 -0.000212638 -0.000169782 16 1 0.000042662 0.000046383 -0.000016271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109366 RMS 0.000359696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890774 RMS 0.000233363 Search for a saddle point. Step number 23 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 13 14 15 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.18039 0.00419 0.00599 0.00818 0.01513 Eigenvalues --- 0.01930 0.02092 0.02271 0.02767 0.03418 Eigenvalues --- 0.03576 0.03853 0.05190 0.06713 0.08170 Eigenvalues --- 0.08434 0.08617 0.08754 0.10009 0.10198 Eigenvalues --- 0.10591 0.11163 0.11577 0.11961 0.12894 Eigenvalues --- 0.16114 0.18448 0.20779 0.24417 0.26644 Eigenvalues --- 0.26865 0.26944 0.27306 0.27588 0.27781 Eigenvalues --- 0.28074 0.28994 0.31326 0.41804 0.64501 Eigenvalues --- 0.71470 0.72049 Eigenvectors required to have negative eigenvalues: D18 R15 R16 D19 R10 1 0.39516 0.27590 0.24330 -0.21963 -0.21139 A21 A20 A19 A22 D24 1 0.19799 0.19177 0.18953 0.18507 0.18404 RFO step: Lambda0=1.053218034D-05 Lambda=-1.69839883D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00845874 RMS(Int)= 0.00006106 Iteration 2 RMS(Cart)= 0.00007013 RMS(Int)= 0.00001839 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61511 0.00070 0.00000 0.00070 0.00069 2.61581 R2 2.05322 0.00022 0.00000 0.00123 0.00122 2.05444 R3 2.04884 0.00006 0.00000 -0.00010 -0.00010 2.04874 R4 2.67047 -0.00046 0.00000 0.00088 0.00088 2.67135 R5 2.05492 0.00000 0.00000 -0.00032 -0.00032 2.05460 R6 2.61631 0.00039 0.00000 -0.00122 -0.00122 2.61509 R7 2.05460 -0.00001 0.00000 0.00007 0.00007 2.05468 R8 2.05386 0.00013 0.00000 0.00031 0.00030 2.05416 R9 2.04906 0.00000 0.00000 -0.00047 -0.00047 2.04860 R10 2.66264 0.00089 0.00000 -0.00057 -0.00057 2.66207 R11 2.05078 0.00004 0.00000 -0.00035 -0.00035 2.05043 R12 2.04886 -0.00001 0.00000 -0.00096 -0.00096 2.04789 R13 2.04776 0.00006 0.00000 0.00068 0.00068 2.04844 R14 2.05076 -0.00002 0.00000 -0.00036 -0.00036 2.05041 R15 4.06862 -0.00033 0.00000 0.01108 0.01108 4.07970 R16 4.07122 -0.00033 0.00000 0.00646 0.00647 4.07769 A1 2.11788 -0.00027 0.00000 -0.00355 -0.00354 2.11433 A2 2.11054 0.00011 0.00000 0.00138 0.00138 2.11192 A3 1.96668 0.00007 0.00000 0.00152 0.00151 1.96819 A4 2.00765 -0.00021 0.00000 -0.00049 -0.00052 2.00713 A5 2.10906 0.00014 0.00000 0.00129 0.00130 2.11035 A6 2.09769 0.00006 0.00000 0.00028 0.00030 2.09799 A7 2.00669 -0.00020 0.00000 0.00043 0.00043 2.00712 A8 2.09835 0.00005 0.00000 -0.00020 -0.00020 2.09815 A9 2.10975 0.00011 0.00000 0.00022 0.00022 2.10997 A10 2.11685 -0.00033 0.00000 -0.00144 -0.00143 2.11542 A11 2.11058 0.00008 0.00000 0.00151 0.00150 2.11208 A12 1.96575 0.00015 0.00000 0.00236 0.00234 1.96809 A13 2.06431 -0.00026 0.00000 0.00118 0.00117 2.06548 A14 2.06752 0.00013 0.00000 0.00268 0.00267 2.07019 A15 1.99529 0.00002 0.00000 0.00174 0.00172 1.99702 A16 2.07031 -0.00003 0.00000 -0.00121 -0.00122 2.06909 A17 2.06332 -0.00008 0.00000 0.00191 0.00194 2.06526 A18 1.99864 -0.00007 0.00000 -0.00271 -0.00272 1.99592 A19 1.42391 -0.00037 0.00000 -0.00644 -0.00650 1.41741 A20 1.42177 -0.00040 0.00000 -0.00256 -0.00258 1.41919 A21 1.53829 -0.00022 0.00000 0.00290 0.00287 1.54116 A22 1.54369 -0.00024 0.00000 -0.00462 -0.00468 1.53900 D1 0.60506 0.00021 0.00000 -0.00240 -0.00241 0.60265 D2 -2.92587 0.00018 0.00000 0.00057 0.00055 -2.92532 D3 -3.00724 0.00000 0.00000 -0.00366 -0.00365 -3.01088 D4 -0.25498 -0.00003 0.00000 -0.00069 -0.00069 -0.25567 D5 -1.98562 -0.00016 0.00000 -0.01016 -0.01011 -1.99573 D6 1.59124 0.00001 0.00000 -0.00909 -0.00907 1.58217 D7 1.86180 0.00000 0.00000 -0.00172 -0.00175 1.86005 D8 -0.89438 0.00007 0.00000 -0.00300 -0.00302 -0.89741 D9 -0.89320 0.00000 0.00000 -0.00491 -0.00493 -0.89812 D10 2.63381 0.00008 0.00000 -0.00620 -0.00620 2.62761 D11 0.60320 0.00030 0.00000 -0.00130 -0.00131 0.60189 D12 -3.01415 0.00010 0.00000 0.00534 0.00535 -3.00880 D13 -2.92654 0.00021 0.00000 -0.00011 -0.00013 -2.92667 D14 -0.26071 0.00001 0.00000 0.00653 0.00653 -0.25418 D15 -1.99046 -0.00028 0.00000 -0.00254 -0.00251 -1.99297 D16 1.59083 -0.00008 0.00000 -0.00856 -0.00856 1.58228 D17 -0.13589 -0.00007 0.00000 -0.00530 -0.00529 -0.14118 D18 2.41267 -0.00042 0.00000 -0.00976 -0.00973 2.40294 D19 -2.67430 0.00011 0.00000 -0.01561 -0.01562 -2.68992 D20 -0.12574 -0.00023 0.00000 -0.02008 -0.02007 -0.14581 D21 1.85334 0.00008 0.00000 -0.01009 -0.01011 1.84323 D22 -1.86737 -0.00006 0.00000 0.00013 0.00013 -1.86724 D23 1.85225 0.00020 0.00000 -0.00888 -0.00890 1.84335 D24 -1.85882 -0.00011 0.00000 -0.01275 -0.01275 -1.87158 D25 0.45841 0.00001 0.00000 0.01675 0.01673 0.47514 D26 0.46384 -0.00020 0.00000 0.01018 0.01019 0.47404 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.025910 0.001800 NO RMS Displacement 0.008486 0.001200 NO Predicted change in Energy=-3.244324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554371 0.651118 0.173319 2 6 0 -0.434912 1.256277 -0.371361 3 6 0 0.754673 1.093874 0.374847 4 6 0 1.671793 0.212990 -0.171014 5 6 0 0.512737 -1.436265 0.031770 6 6 0 -0.881457 -1.245555 -0.033876 7 1 0 -0.387621 1.492144 -1.431659 8 1 0 -1.694382 0.593006 1.249864 9 1 0 -2.489215 0.610288 -0.374191 10 1 0 1.791786 0.120177 -1.247391 11 1 0 2.560693 -0.078480 0.376810 12 1 0 1.017274 -1.851104 -0.834642 13 1 0 0.954682 -1.711767 0.982131 14 1 0 -1.380231 -1.392488 -0.985014 15 1 0 -1.479159 -1.513892 0.831015 16 1 0 0.771813 1.331281 1.435761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384226 0.000000 3 C 2.359731 1.413617 0.000000 4 C 3.273936 2.359406 1.383847 0.000000 5 C 2.941112 2.882765 2.564730 2.025975 0.000000 6 C 2.023144 2.563681 2.883904 2.943679 1.408707 7 H 2.155130 1.087245 2.174147 2.732517 3.395268 8 H 1.087165 2.157443 2.648470 3.673478 3.236211 9 H 1.084144 2.153479 3.364182 4.184868 3.655803 10 H 3.673838 2.648837 2.157625 1.087015 2.386364 11 H 4.184194 3.363776 2.153168 1.084071 2.481281 12 H 3.726990 3.461111 3.194483 2.264792 1.085043 13 H 3.540162 3.545730 2.877572 2.355563 1.083698 14 H 2.355501 2.878568 3.548103 3.543305 2.149208 15 H 2.263954 3.195308 3.463890 3.730239 2.147665 16 H 2.732675 2.174282 1.087288 2.154592 3.114101 6 7 8 9 10 6 C 0.000000 7 H 3.113305 0.000000 8 H 2.385192 3.115548 0.000000 9 H 2.478882 2.512490 1.808206 0.000000 10 H 3.237912 2.581872 4.314304 4.396551 0.000000 11 H 3.657749 3.798681 4.395314 5.151697 1.807958 12 H 2.147811 3.675250 4.203797 4.308820 2.157819 13 H 2.149658 4.230036 3.521534 4.369436 3.004585 14 H 1.083987 3.083158 3.005919 2.369401 3.524017 15 H 1.085029 3.917575 2.158882 2.642891 4.205833 16 H 3.396060 3.097138 2.581033 3.798693 3.115513 11 12 13 14 15 11 H 0.000000 12 H 2.644230 0.000000 13 H 2.369243 1.823182 0.000000 14 H 4.371735 2.445602 3.069758 0.000000 15 H 4.311278 3.019983 2.446543 1.822768 0.000000 16 H 2.511752 3.916958 3.082104 4.232064 3.677989 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.628603 -0.424256 -0.143281 2 6 0 -0.588766 -1.170475 0.383954 3 6 0 0.598380 -1.166666 -0.383498 4 6 0 1.632768 -0.413139 0.143067 5 6 0 0.696831 1.373777 -0.045418 6 6 0 -0.708943 1.367891 0.045258 7 1 0 -0.553994 -1.409132 1.444112 8 1 0 -1.778902 -0.349658 -1.217419 9 1 0 -2.540108 -0.260303 0.420320 10 1 0 1.783035 -0.335490 1.216841 11 1 0 2.542352 -0.241637 -0.421250 12 1 0 1.266792 1.719892 0.810542 13 1 0 1.154142 1.587622 -1.004344 14 1 0 -1.167113 1.580286 1.004422 15 1 0 -1.281536 1.711272 -0.810029 16 1 0 0.565331 -1.405645 -1.443683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4993229 4.0384966 2.4354271 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5688993552 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000028 0.000058 -0.004540 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137332131718 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0065 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 0.000182000 -0.000059459 0.000034801 2 6 0.000011374 0.000141353 0.000067829 3 6 -0.000155819 0.000097069 -0.000006657 4 6 -0.000018263 -0.000119135 -0.000111242 5 6 0.000073837 0.000029935 -0.000065187 6 6 -0.000042065 -0.000055258 -0.000022092 7 1 -0.000020621 -0.000008309 0.000003084 8 1 -0.000089835 -0.000021233 -0.000060989 9 1 0.000001114 0.000029221 0.000008212 10 1 0.000058811 -0.000013261 0.000020634 11 1 0.000033914 0.000022904 0.000002291 12 1 -0.000001867 -0.000004385 0.000014806 13 1 -0.000010872 -0.000091681 0.000053020 14 1 -0.000000738 0.000009729 0.000000319 15 1 -0.000013293 0.000017317 0.000065244 16 1 -0.000007676 0.000025195 -0.000004073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182000 RMS 0.000060495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182462 RMS 0.000049647 Search for a saddle point. Step number 24 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 12 13 14 15 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19440 0.00430 0.00623 0.00891 0.01551 Eigenvalues --- 0.01895 0.02029 0.02253 0.02765 0.03409 Eigenvalues --- 0.03575 0.03855 0.05382 0.06699 0.08174 Eigenvalues --- 0.08435 0.08629 0.08763 0.10001 0.10184 Eigenvalues --- 0.10579 0.11155 0.11639 0.11963 0.12882 Eigenvalues --- 0.16023 0.18345 0.20757 0.24417 0.26654 Eigenvalues --- 0.26873 0.26942 0.27302 0.27585 0.27782 Eigenvalues --- 0.28081 0.28988 0.31335 0.41722 0.64494 Eigenvalues --- 0.71440 0.72005 Eigenvectors required to have negative eigenvalues: D18 R15 R16 D19 R10 1 0.38834 0.27570 0.25292 -0.22128 -0.21883 A21 A19 A20 A22 D24 1 0.19413 0.19347 0.19249 0.18838 0.18120 RFO step: Lambda0=2.385216513D-08 Lambda=-1.83246643D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146335 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61581 -0.00003 0.00000 -0.00025 -0.00025 2.61556 R2 2.05444 -0.00002 0.00000 -0.00027 -0.00027 2.05418 R3 2.04874 -0.00001 0.00000 0.00017 0.00017 2.04890 R4 2.67135 -0.00010 0.00000 -0.00024 -0.00024 2.67111 R5 2.05460 -0.00001 0.00000 0.00006 0.00006 2.05466 R6 2.61509 0.00018 0.00000 0.00028 0.00028 2.61537 R7 2.05468 0.00000 0.00000 0.00003 0.00003 2.05471 R8 2.05416 -0.00003 0.00000 -0.00011 -0.00011 2.05405 R9 2.04860 0.00002 0.00000 0.00018 0.00018 2.04877 R10 2.66207 0.00005 0.00000 -0.00005 -0.00004 2.66203 R11 2.05043 -0.00001 0.00000 -0.00004 -0.00004 2.05039 R12 2.04789 0.00007 0.00000 0.00039 0.00039 2.04828 R13 2.04844 0.00000 0.00000 -0.00012 -0.00012 2.04832 R14 2.05041 0.00003 0.00000 0.00016 0.00016 2.05057 R15 4.07970 0.00004 0.00000 -0.00404 -0.00404 4.07565 R16 4.07769 0.00005 0.00000 -0.00141 -0.00141 4.07628 A1 2.11433 0.00011 0.00000 0.00158 0.00158 2.11592 A2 2.11192 -0.00007 0.00000 -0.00079 -0.00079 2.11113 A3 1.96819 -0.00005 0.00000 -0.00106 -0.00106 1.96713 A4 2.00713 -0.00003 0.00000 -0.00005 -0.00005 2.00708 A5 2.11035 -0.00003 0.00000 -0.00056 -0.00056 2.10979 A6 2.09799 0.00004 0.00000 0.00016 0.00016 2.09815 A7 2.00712 0.00005 0.00000 0.00029 0.00029 2.00741 A8 2.09815 -0.00003 0.00000 -0.00021 -0.00021 2.09794 A9 2.10997 -0.00002 0.00000 -0.00008 -0.00008 2.10989 A10 2.11542 0.00008 0.00000 0.00048 0.00048 2.11590 A11 2.11208 -0.00005 0.00000 -0.00055 -0.00055 2.11153 A12 1.96809 -0.00004 0.00000 -0.00057 -0.00057 1.96752 A13 2.06548 0.00004 0.00000 0.00025 0.00025 2.06572 A14 2.07019 -0.00003 0.00000 -0.00062 -0.00062 2.06957 A15 1.99702 -0.00001 0.00000 -0.00057 -0.00057 1.99644 A16 2.06909 -0.00002 0.00000 0.00033 0.00033 2.06942 A17 2.06526 0.00003 0.00000 0.00001 0.00002 2.06528 A18 1.99592 0.00001 0.00000 0.00059 0.00059 1.99651 A19 1.41741 0.00010 0.00000 0.00213 0.00213 1.41954 A20 1.41919 0.00004 0.00000 0.00058 0.00058 1.41977 A21 1.54116 0.00005 0.00000 -0.00018 -0.00018 1.54098 A22 1.53900 0.00001 0.00000 0.00144 0.00144 1.54044 D1 0.60265 0.00002 0.00000 0.00177 0.00177 0.60442 D2 -2.92532 -0.00002 0.00000 0.00059 0.00059 -2.92473 D3 -3.01088 0.00000 0.00000 0.00083 0.00083 -3.01005 D4 -0.25567 -0.00004 0.00000 -0.00035 -0.00035 -0.25602 D5 -1.99573 -0.00005 0.00000 0.00047 0.00047 -1.99526 D6 1.58217 -0.00002 0.00000 0.00134 0.00134 1.58351 D7 1.86005 -0.00009 0.00000 -0.00210 -0.00210 1.85794 D8 -0.89741 -0.00008 0.00000 -0.00208 -0.00208 -0.89949 D9 -0.89812 -0.00003 0.00000 -0.00076 -0.00076 -0.89889 D10 2.62761 -0.00002 0.00000 -0.00074 -0.00074 2.62687 D11 0.60189 0.00000 0.00000 0.00030 0.00030 0.60220 D12 -3.00880 -0.00001 0.00000 -0.00144 -0.00144 -3.01023 D13 -2.92667 -0.00002 0.00000 0.00025 0.00025 -2.92642 D14 -0.25418 -0.00003 0.00000 -0.00149 -0.00149 -0.25567 D15 -1.99297 -0.00002 0.00000 -0.00086 -0.00085 -1.99382 D16 1.58228 0.00000 0.00000 0.00078 0.00078 1.58305 D17 -0.14118 0.00000 0.00000 0.00031 0.00031 -0.14087 D18 2.40294 0.00004 0.00000 0.00216 0.00216 2.40510 D19 -2.68992 0.00002 0.00000 0.00218 0.00218 -2.68774 D20 -0.14581 0.00006 0.00000 0.00403 0.00403 -0.14178 D21 1.84323 -0.00004 0.00000 0.00068 0.00068 1.84390 D22 -1.86724 -0.00007 0.00000 -0.00115 -0.00115 -1.86838 D23 1.84335 0.00002 0.00000 0.00108 0.00108 1.84443 D24 -1.87158 0.00005 0.00000 0.00278 0.00278 -1.86880 D25 0.47514 -0.00003 0.00000 -0.00320 -0.00320 0.47193 D26 0.47404 -0.00007 0.00000 -0.00105 -0.00105 0.47299 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004247 0.001800 NO RMS Displacement 0.001462 0.001200 NO Predicted change in Energy=-9.043534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554077 0.651379 0.172641 2 6 0 -0.434912 1.257740 -0.370967 3 6 0 0.754605 1.094337 0.374893 4 6 0 1.671183 0.212630 -0.170928 5 6 0 0.513169 -1.436726 0.031331 6 6 0 -0.881100 -1.246337 -0.033121 7 1 0 -0.387841 1.494260 -1.431163 8 1 0 -1.696301 0.591972 1.248681 9 1 0 -2.488429 0.610988 -0.375916 10 1 0 1.791647 0.119435 -1.247162 11 1 0 2.560464 -0.078058 0.376878 12 1 0 1.017300 -1.851305 -0.835413 13 1 0 0.955234 -1.714015 0.981352 14 1 0 -1.380966 -1.393449 -0.983587 15 1 0 -1.477849 -1.513035 0.833040 16 1 0 0.771975 1.331784 1.435810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384093 0.000000 3 C 2.359476 1.413491 0.000000 4 C 3.273048 2.359641 1.383995 0.000000 5 C 2.941709 2.884588 2.565658 2.025409 0.000000 6 C 2.023996 2.565857 2.884572 2.943081 1.408683 7 H 2.154702 1.087278 2.174157 2.733194 3.397261 8 H 1.087023 2.158150 2.650059 3.674118 3.237177 9 H 1.084233 2.152962 3.363719 4.183669 3.656306 10 H 3.673237 2.649721 2.157998 1.086958 2.385517 11 H 4.183687 3.363912 2.153054 1.084164 2.481290 12 H 3.727141 3.462772 3.195411 2.264714 1.085021 13 H 3.541997 3.548605 2.880084 2.356330 1.083905 14 H 2.355452 2.880820 3.548973 3.543377 2.149344 15 H 2.264206 3.196020 3.462966 3.728576 2.147723 16 H 2.732959 2.174052 1.087303 2.154690 3.115155 6 7 8 9 10 6 C 0.000000 7 H 3.115878 0.000000 8 H 2.384732 3.115727 0.000000 9 H 2.480055 2.511212 1.807524 0.000000 10 H 3.237717 2.583441 4.314894 4.395424 0.000000 11 H 3.657505 3.799171 4.396479 5.151000 1.807648 12 H 2.147926 3.677247 4.204365 4.308615 2.157074 13 H 2.149419 4.232860 3.524156 4.371113 3.004564 14 H 1.083925 3.086338 3.004057 2.369284 3.524736 15 H 1.085114 3.918999 2.156742 2.644678 4.204974 16 H 3.396634 3.096951 2.583549 3.798965 3.115744 11 12 13 14 15 11 H 0.000000 12 H 2.644884 0.000000 13 H 2.370339 1.823002 0.000000 14 H 4.372184 2.446072 3.069459 0.000000 15 H 4.309897 3.020585 2.445870 1.823135 0.000000 16 H 2.511510 3.917996 3.084965 4.232675 3.676688 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.629358 -0.420604 -0.142779 2 6 0 -0.591790 -1.170543 0.383299 3 6 0 0.595480 -1.168376 -0.383734 4 6 0 1.631185 -0.416520 0.143022 5 6 0 0.700540 1.372604 -0.044636 6 6 0 -0.705302 1.370348 0.044758 7 1 0 -0.557957 -1.410125 1.443313 8 1 0 -1.781424 -0.343845 -1.216373 9 1 0 -2.540061 -0.255118 0.421840 10 1 0 1.782084 -0.339138 1.216670 11 1 0 2.541480 -0.247874 -0.421189 12 1 0 1.270834 1.716987 0.811773 13 1 0 1.158779 1.587326 -1.003156 14 1 0 -1.164097 1.583945 1.003287 15 1 0 -1.276325 1.713510 -0.811772 16 1 0 0.562155 -1.407122 -1.443978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4956194 4.0397420 2.4345554 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5591653972 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000108 0.000030 0.001186 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137331527908 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0065 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 -0.000092528 0.000063916 0.000029286 2 6 -0.000040045 -0.000100046 -0.000044004 3 6 0.000046283 -0.000044449 0.000039662 4 6 0.000015919 0.000026160 -0.000005624 5 6 -0.000027539 -0.000018091 0.000041002 6 6 0.000050654 0.000010750 -0.000018068 7 1 0.000011718 0.000014312 0.000001421 8 1 0.000021167 0.000011046 -0.000009139 9 1 0.000007926 -0.000018318 -0.000003636 10 1 0.000015476 0.000018881 -0.000006709 11 1 -0.000013770 -0.000019452 0.000006240 12 1 -0.000009373 0.000008328 -0.000019036 13 1 0.000009114 0.000023509 -0.000011141 14 1 -0.000006817 0.000011421 0.000006989 15 1 0.000006688 -0.000000094 -0.000007000 16 1 0.000005126 0.000012126 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100046 RMS 0.000030248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069228 RMS 0.000022047 Search for a saddle point. Step number 25 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 12 13 14 15 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19863 0.00111 0.00631 0.01138 0.01596 Eigenvalues --- 0.01867 0.01998 0.02274 0.02767 0.03471 Eigenvalues --- 0.03650 0.03871 0.05764 0.06708 0.08186 Eigenvalues --- 0.08431 0.08636 0.08775 0.10009 0.10187 Eigenvalues --- 0.10582 0.11207 0.11688 0.12054 0.13161 Eigenvalues --- 0.15921 0.18236 0.20721 0.24446 0.26658 Eigenvalues --- 0.26867 0.26955 0.27303 0.27584 0.27782 Eigenvalues --- 0.28084 0.28979 0.31351 0.41925 0.64491 Eigenvalues --- 0.71389 0.71961 Eigenvectors required to have negative eigenvalues: D18 R15 R16 R10 D19 1 0.38497 0.28063 0.25625 -0.22186 -0.22170 A20 A19 A21 A22 D24 1 0.19426 0.19365 0.19247 0.18789 0.17773 RFO step: Lambda0=9.870937956D-10 Lambda=-1.18315476D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00551986 RMS(Int)= 0.00002274 Iteration 2 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61556 0.00000 0.00000 -0.00040 -0.00040 2.61516 R2 2.05418 -0.00002 0.00000 -0.00054 -0.00054 2.05364 R3 2.04890 0.00000 0.00000 -0.00024 -0.00024 2.04866 R4 2.67111 0.00007 0.00000 0.00013 0.00013 2.67124 R5 2.05466 0.00000 0.00000 0.00017 0.00017 2.05483 R6 2.61537 -0.00002 0.00000 0.00058 0.00058 2.61595 R7 2.05471 0.00000 0.00000 -0.00016 -0.00016 2.05454 R8 2.05405 0.00001 0.00000 0.00012 0.00012 2.05418 R9 2.04877 0.00000 0.00000 0.00019 0.00019 2.04897 R10 2.66203 -0.00002 0.00000 0.00022 0.00022 2.66224 R11 2.05039 0.00001 0.00000 0.00044 0.00044 2.05083 R12 2.04828 -0.00001 0.00000 0.00016 0.00016 2.04844 R13 2.04832 0.00000 0.00000 -0.00042 -0.00042 2.04790 R14 2.05057 0.00001 0.00000 -0.00016 -0.00016 2.05041 R15 4.07565 -0.00001 0.00000 -0.00304 -0.00304 4.07261 R16 4.07628 -0.00002 0.00000 0.00087 0.00087 4.07714 A1 2.11592 -0.00003 0.00000 0.00081 0.00081 2.11672 A2 2.11113 0.00003 0.00000 0.00039 0.00039 2.11152 A3 1.96713 0.00001 0.00000 0.00054 0.00053 1.96767 A4 2.00708 0.00001 0.00000 0.00138 0.00137 2.00846 A5 2.10979 0.00002 0.00000 0.00024 0.00025 2.11004 A6 2.09815 -0.00002 0.00000 -0.00091 -0.00091 2.09723 A7 2.00741 0.00000 0.00000 -0.00063 -0.00063 2.00678 A8 2.09794 -0.00001 0.00000 0.00024 0.00024 2.09818 A9 2.10989 0.00002 0.00000 0.00060 0.00060 2.11049 A10 2.11590 -0.00002 0.00000 -0.00036 -0.00036 2.11555 A11 2.11153 0.00002 0.00000 -0.00057 -0.00057 2.11096 A12 1.96752 0.00001 0.00000 -0.00065 -0.00066 1.96687 A13 2.06572 -0.00002 0.00000 -0.00151 -0.00151 2.06421 A14 2.06957 0.00002 0.00000 -0.00067 -0.00068 2.06889 A15 1.99644 0.00001 0.00000 -0.00034 -0.00034 1.99610 A16 2.06942 0.00001 0.00000 0.00120 0.00120 2.07062 A17 2.06528 -0.00001 0.00000 -0.00078 -0.00077 2.06450 A18 1.99651 0.00000 0.00000 0.00136 0.00135 1.99786 A19 1.41954 -0.00005 0.00000 0.00306 0.00305 1.42258 A20 1.41977 -0.00003 0.00000 0.00018 0.00017 1.41994 A21 1.54098 -0.00001 0.00000 -0.00215 -0.00217 1.53881 A22 1.54044 0.00001 0.00000 0.00341 0.00339 1.54383 D1 0.60442 -0.00001 0.00000 -0.00221 -0.00221 0.60221 D2 -2.92473 0.00001 0.00000 -0.00047 -0.00048 -2.92521 D3 -3.01005 0.00001 0.00000 0.00228 0.00228 -3.00777 D4 -0.25602 0.00004 0.00000 0.00401 0.00402 -0.25200 D5 -1.99526 0.00005 0.00000 0.00889 0.00890 -1.98636 D6 1.58351 0.00002 0.00000 0.00479 0.00479 1.58830 D7 1.85794 0.00006 0.00000 0.00367 0.00366 1.86160 D8 -0.89949 0.00004 0.00000 0.00296 0.00296 -0.89653 D9 -0.89889 0.00002 0.00000 0.00167 0.00166 -0.89722 D10 2.62687 0.00000 0.00000 0.00096 0.00096 2.62783 D11 0.60220 0.00002 0.00000 0.00378 0.00378 0.60598 D12 -3.01023 0.00002 0.00000 -0.00036 -0.00035 -3.01059 D13 -2.92642 0.00003 0.00000 0.00440 0.00440 -2.92202 D14 -0.25567 0.00003 0.00000 0.00026 0.00027 -0.25540 D15 -1.99382 0.00002 0.00000 0.00105 0.00106 -1.99276 D16 1.58305 0.00001 0.00000 0.00486 0.00487 1.58792 D17 -0.14087 0.00000 0.00000 0.00309 0.00309 -0.13778 D18 2.40510 -0.00001 0.00000 0.00667 0.00669 2.41179 D19 -2.68774 -0.00001 0.00000 0.00767 0.00767 -2.68008 D20 -0.14178 -0.00002 0.00000 0.01126 0.01126 -0.13051 D21 1.84390 0.00001 0.00000 0.00662 0.00661 1.85052 D22 -1.86838 0.00002 0.00000 0.00213 0.00213 -1.86625 D23 1.84443 0.00002 0.00000 0.00519 0.00518 1.84960 D24 -1.86880 0.00002 0.00000 0.00862 0.00862 -1.86018 D25 0.47193 0.00003 0.00000 -0.00807 -0.00808 0.46385 D26 0.47299 0.00000 0.00000 -0.00731 -0.00731 0.46568 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.015089 0.001800 NO RMS Displacement 0.005516 0.001200 NO Predicted change in Energy=-5.917746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556670 0.653726 0.170743 2 6 0 -0.434941 1.256085 -0.371494 3 6 0 0.753364 1.092885 0.376468 4 6 0 1.670890 0.211322 -0.168769 5 6 0 0.515005 -1.435871 0.027568 6 6 0 -0.879809 -1.246469 -0.030193 7 1 0 -0.385074 1.491414 -1.431919 8 1 0 -1.701456 0.595138 1.246199 9 1 0 -2.489227 0.612030 -0.380514 10 1 0 1.794945 0.121504 -1.244949 11 1 0 2.559542 -0.079051 0.380425 12 1 0 1.014098 -1.849191 -0.842978 13 1 0 0.960525 -1.718182 0.974584 14 1 0 -1.385408 -1.395331 -0.977094 15 1 0 -1.470876 -1.508970 0.841025 16 1 0 0.769193 1.330563 1.437268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383884 0.000000 3 C 2.360391 1.413559 0.000000 4 C 3.275383 2.359481 1.384301 0.000000 5 C 2.945973 2.882408 2.563816 2.021847 0.000000 6 C 2.027131 2.564600 2.881875 2.941160 1.408799 7 H 2.154735 1.087367 2.173736 2.731514 3.392527 8 H 1.086739 2.158203 2.651476 3.677249 3.243880 9 H 1.084106 2.152901 3.364319 4.184731 3.658667 10 H 3.677059 2.650016 2.158115 1.087023 2.383897 11 H 4.186183 3.363762 2.153074 1.084266 2.479032 12 H 3.728415 3.459010 3.195441 2.265315 1.085254 13 H 3.550829 3.550425 2.881451 2.352629 1.083987 14 H 2.354888 2.880998 3.549323 3.546221 2.150014 15 H 2.265810 3.192005 3.454375 3.721529 2.147272 16 H 2.733466 2.174191 1.087217 2.155252 3.115289 6 7 8 9 10 6 C 0.000000 7 H 3.115381 0.000000 8 H 2.386587 3.115845 0.000000 9 H 2.483338 2.511221 1.807503 0.000000 10 H 3.240569 2.581490 4.319139 4.397953 0.000000 11 H 3.655216 3.797593 4.400022 5.152348 1.807393 12 H 2.147272 3.669356 4.208757 4.306364 2.157532 13 H 2.149168 4.231241 3.537141 4.378010 3.001172 14 H 1.083703 3.088824 3.000814 2.367239 3.533721 15 H 1.085029 3.917594 2.155135 2.651007 4.204202 16 H 3.393191 3.096844 2.584853 3.799727 3.115811 11 12 13 14 15 11 H 0.000000 12 H 2.649247 0.000000 13 H 2.365720 1.823065 0.000000 14 H 4.374709 2.445732 3.068662 0.000000 15 H 4.301289 3.021044 2.444037 1.823670 0.000000 16 H 2.511827 3.920502 3.089585 4.231070 3.665564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.635102 -0.411015 -0.140857 2 6 0 -0.599981 -1.164585 0.384303 3 6 0 0.586134 -1.171368 -0.384615 4 6 0 1.628060 -0.427045 0.141372 5 6 0 0.712291 1.366232 -0.041357 6 6 0 -0.694064 1.375208 0.041121 7 1 0 -0.565110 -1.403137 1.444607 8 1 0 -1.789076 -0.334096 -1.213880 9 1 0 -2.542669 -0.237659 0.426200 10 1 0 1.782417 -0.354116 1.214906 11 1 0 2.538949 -0.265453 -0.424139 12 1 0 1.279818 1.706346 0.818882 13 1 0 1.176403 1.581696 -0.996973 14 1 0 -1.156953 1.595081 0.996003 15 1 0 -1.257511 1.717130 -0.820798 16 1 0 0.549702 -1.410360 -1.444612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5010424 4.0358711 2.4347091 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5613398757 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000160 -0.000044 0.003644 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137333157420 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0065 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 0.000155429 -0.000109026 -0.000063697 2 6 0.000138878 0.000191239 0.000089944 3 6 -0.000148304 0.000154679 -0.000100170 4 6 -0.000043120 -0.000059939 0.000008147 5 6 0.000087980 -0.000092545 -0.000055040 6 6 -0.000090227 0.000051769 0.000093644 7 1 -0.000035971 -0.000040706 -0.000005387 8 1 0.000004091 0.000025428 0.000066846 9 1 -0.000010173 -0.000007444 -0.000000504 10 1 -0.000018148 -0.000012249 -0.000012432 11 1 -0.000019456 -0.000021122 0.000011722 12 1 0.000013354 0.000026206 0.000028930 13 1 0.000009454 0.000029347 0.000016761 14 1 0.000015341 -0.000026610 -0.000014117 15 1 -0.000064152 -0.000063240 -0.000064037 16 1 0.000005023 -0.000045786 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191239 RMS 0.000069631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194318 RMS 0.000049639 Search for a saddle point. Step number 26 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 13 14 15 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19989 0.00406 0.00644 0.01112 0.01603 Eigenvalues --- 0.01896 0.02131 0.02279 0.02779 0.03471 Eigenvalues --- 0.03617 0.03859 0.05656 0.06570 0.08213 Eigenvalues --- 0.08421 0.08629 0.08786 0.09999 0.10184 Eigenvalues --- 0.10581 0.11207 0.11628 0.12067 0.13202 Eigenvalues --- 0.15728 0.18136 0.20615 0.24459 0.26664 Eigenvalues --- 0.26856 0.26957 0.27293 0.27585 0.27780 Eigenvalues --- 0.28083 0.28969 0.31355 0.41855 0.64474 Eigenvalues --- 0.71364 0.71920 Eigenvectors required to have negative eigenvalues: D18 R15 R16 R10 D19 1 0.38491 0.28084 0.25129 -0.22365 -0.22246 A20 A19 A21 A22 D24 1 0.19677 0.19616 0.19321 0.18807 0.17555 RFO step: Lambda0=6.754103943D-10 Lambda=-3.64984720D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466765 RMS(Int)= 0.00001720 Iteration 2 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61516 0.00000 0.00000 0.00038 0.00038 2.61554 R2 2.05364 0.00007 0.00000 0.00045 0.00045 2.05409 R3 2.04866 0.00001 0.00000 0.00015 0.00015 2.04881 R4 2.67124 -0.00019 0.00000 -0.00010 -0.00010 2.67114 R5 2.05483 -0.00001 0.00000 -0.00016 -0.00016 2.05467 R6 2.61595 0.00004 0.00000 -0.00046 -0.00046 2.61549 R7 2.05454 -0.00001 0.00000 0.00013 0.00013 2.05467 R8 2.05418 0.00000 0.00000 -0.00010 -0.00010 2.05408 R9 2.04897 0.00000 0.00000 -0.00016 -0.00016 2.04880 R10 2.66224 0.00007 0.00000 -0.00014 -0.00014 2.66210 R11 2.05083 -0.00004 0.00000 -0.00036 -0.00036 2.05048 R12 2.04844 0.00001 0.00000 -0.00018 -0.00018 2.04826 R13 2.04790 0.00001 0.00000 0.00036 0.00036 2.04826 R14 2.05041 -0.00005 0.00000 0.00010 0.00010 2.05051 R15 4.07261 0.00005 0.00000 0.00413 0.00413 4.07674 R16 4.07714 0.00001 0.00000 0.00003 0.00003 4.07718 A1 2.11672 0.00004 0.00000 -0.00095 -0.00095 2.11578 A2 2.11152 -0.00004 0.00000 -0.00015 -0.00015 2.11138 A3 1.96767 -0.00002 0.00000 -0.00021 -0.00021 1.96746 A4 2.00846 -0.00008 0.00000 -0.00119 -0.00119 2.00726 A5 2.11004 -0.00003 0.00000 -0.00010 -0.00010 2.10994 A6 2.09723 0.00008 0.00000 0.00078 0.00079 2.09802 A7 2.00678 -0.00001 0.00000 0.00048 0.00048 2.00726 A8 2.09818 0.00003 0.00000 -0.00017 -0.00017 2.09801 A9 2.11049 -0.00004 0.00000 -0.00051 -0.00052 2.10997 A10 2.11555 0.00001 0.00000 0.00029 0.00029 2.11584 A11 2.11096 -0.00003 0.00000 0.00047 0.00047 2.11143 A12 1.96687 0.00002 0.00000 0.00059 0.00059 1.96746 A13 2.06421 0.00001 0.00000 0.00111 0.00111 2.06532 A14 2.06889 0.00000 0.00000 0.00066 0.00066 2.06956 A15 1.99610 0.00000 0.00000 0.00043 0.00043 1.99653 A16 2.07062 -0.00003 0.00000 -0.00105 -0.00106 2.06957 A17 2.06450 0.00005 0.00000 0.00066 0.00067 2.06517 A18 1.99786 -0.00002 0.00000 -0.00126 -0.00126 1.99660 A19 1.42258 0.00007 0.00000 -0.00310 -0.00311 1.41947 A20 1.41994 0.00001 0.00000 -0.00047 -0.00048 1.41946 A21 1.53881 0.00002 0.00000 0.00183 0.00182 1.54063 A22 1.54383 -0.00003 0.00000 -0.00320 -0.00322 1.54061 D1 0.60221 0.00003 0.00000 0.00133 0.00132 0.60353 D2 -2.92521 -0.00002 0.00000 0.00011 0.00010 -2.92510 D3 -3.00777 0.00000 0.00000 -0.00202 -0.00202 -3.00979 D4 -0.25200 -0.00005 0.00000 -0.00324 -0.00324 -0.25524 D5 -1.98636 -0.00012 0.00000 -0.00735 -0.00734 -1.99371 D6 1.58830 -0.00008 0.00000 -0.00430 -0.00429 1.58401 D7 1.86160 -0.00011 0.00000 -0.00236 -0.00236 1.85924 D8 -0.89653 -0.00005 0.00000 -0.00170 -0.00170 -0.89823 D9 -0.89722 -0.00004 0.00000 -0.00094 -0.00095 -0.89817 D10 2.62783 0.00003 0.00000 -0.00028 -0.00028 2.62755 D11 0.60598 0.00000 0.00000 -0.00270 -0.00270 0.60327 D12 -3.01059 0.00001 0.00000 0.00082 0.00083 -3.00976 D13 -2.92202 -0.00005 0.00000 -0.00328 -0.00329 -2.92531 D14 -0.25540 -0.00004 0.00000 0.00024 0.00024 -0.25516 D15 -1.99276 -0.00009 0.00000 -0.00078 -0.00077 -1.99353 D16 1.58792 -0.00009 0.00000 -0.00402 -0.00402 1.58390 D17 -0.13778 0.00001 0.00000 -0.00282 -0.00282 -0.14059 D18 2.41179 0.00001 0.00000 -0.00617 -0.00616 2.40563 D19 -2.68008 -0.00003 0.00000 -0.00684 -0.00684 -2.68692 D20 -0.13051 -0.00003 0.00000 -0.01019 -0.01019 -0.14070 D21 1.85052 -0.00003 0.00000 -0.00539 -0.00539 1.84512 D22 -1.86625 0.00000 0.00000 -0.00146 -0.00147 -1.86772 D23 1.84960 -0.00005 0.00000 -0.00441 -0.00441 1.84519 D24 -1.86018 -0.00005 0.00000 -0.00759 -0.00759 -1.86776 D25 0.46385 0.00000 0.00000 0.00747 0.00746 0.47131 D26 0.46568 -0.00005 0.00000 0.00584 0.00584 0.47152 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.013317 0.001800 NO RMS Displacement 0.004673 0.001200 NO Predicted change in Energy=-1.824449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554648 0.651866 0.172578 2 6 0 -0.434968 1.257073 -0.371239 3 6 0 0.754318 1.093974 0.375080 4 6 0 1.671244 0.212432 -0.170576 5 6 0 0.513478 -1.436460 0.030711 6 6 0 -0.880889 -1.246160 -0.032754 7 1 0 -0.387418 1.492947 -1.431563 8 1 0 -1.696775 0.593016 1.248616 9 1 0 -2.488817 0.611042 -0.376166 10 1 0 1.792661 0.120091 -1.246792 11 1 0 2.560195 -0.078408 0.377715 12 1 0 1.016689 -1.850878 -0.836700 13 1 0 0.956129 -1.714397 0.980253 14 1 0 -1.381553 -1.393342 -0.982753 15 1 0 -1.476856 -1.512629 0.833978 16 1 0 0.771311 1.331434 1.435983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384086 0.000000 3 C 2.359617 1.413505 0.000000 4 C 3.273719 2.359591 1.384056 0.000000 5 C 2.942513 2.883789 2.565091 2.024792 0.000000 6 C 2.024504 2.565072 2.883827 2.942766 1.408724 7 H 2.154788 1.087283 2.174097 2.732745 3.395775 8 H 1.086978 2.158022 2.649884 3.674576 3.238408 9 H 1.084185 2.153062 3.363855 4.184168 3.656719 10 H 3.674489 2.649840 2.158024 1.086972 2.385618 11 H 4.184174 3.363843 2.153062 1.084179 2.480678 12 H 3.727485 3.461693 3.195215 2.264820 1.085065 13 H 3.543380 3.548424 2.879915 2.355518 1.083890 14 H 2.355340 2.880046 3.548576 3.543686 2.149445 15 H 2.264628 3.195203 3.461661 3.727666 2.147666 16 H 2.732781 2.174095 1.087286 2.154780 3.114884 6 7 8 9 10 6 C 0.000000 7 H 3.114947 0.000000 8 H 2.385403 3.115710 0.000000 9 H 2.480436 2.511473 1.807643 0.000000 10 H 3.238580 2.582947 4.315887 4.396598 0.000000 11 H 3.656937 3.798824 4.396711 5.151329 1.807632 12 H 2.147747 3.675125 4.205241 4.308331 2.157550 13 H 2.149434 4.231906 3.526199 4.372093 3.004140 14 H 1.083894 3.085514 3.003996 2.368868 3.526446 15 H 1.085083 3.918295 2.157320 2.645466 4.205367 16 H 3.395725 3.097024 2.582986 3.798853 3.115732 11 12 13 14 15 11 H 0.000000 12 H 2.645536 0.000000 13 H 2.369079 1.823078 0.000000 14 H 4.372333 2.445861 3.069402 0.000000 15 H 4.308473 3.020487 2.445715 1.823136 0.000000 16 H 2.511512 3.918215 3.085277 4.231963 3.674963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.630452 -0.419157 -0.142616 2 6 0 -0.593080 -1.169171 0.383723 3 6 0 0.593896 -1.168758 -0.383796 4 6 0 1.630813 -0.418261 0.142671 5 6 0 0.702458 1.371437 -0.044212 6 6 0 -0.703486 1.370937 0.044233 7 1 0 -0.558934 -1.408088 1.443881 8 1 0 -1.782435 -0.342916 -1.216213 9 1 0 -2.540702 -0.252131 0.422189 10 1 0 1.782658 -0.341899 1.216272 11 1 0 2.540974 -0.250554 -0.422064 12 1 0 1.272255 1.715220 0.812824 13 1 0 1.161599 1.586069 -1.002304 14 1 0 -1.162795 1.585363 1.002295 15 1 0 -1.273396 1.714328 -0.812907 16 1 0 0.559887 -1.407556 -1.443989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4975119 4.0386761 2.4347909 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5615684292 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000105 0.000016 -0.003052 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.137331336928 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0065 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 0.000008332 -0.000020324 -0.000001459 2 6 0.000009749 0.000007084 0.000010944 3 6 -0.000016888 0.000017660 -0.000010674 4 6 -0.000007698 -0.000031592 0.000000599 5 6 0.000025457 0.000002326 -0.000000481 6 6 -0.000014408 0.000014136 0.000005858 7 1 -0.000001312 0.000004707 0.000000592 8 1 -0.000004258 0.000003589 0.000001269 9 1 -0.000000113 -0.000004581 -0.000000789 10 1 0.000002969 0.000001609 -0.000000860 11 1 -0.000002415 -0.000005414 0.000002130 12 1 0.000001338 0.000006949 -0.000003637 13 1 0.000002594 0.000001225 0.000000586 14 1 -0.000001229 -0.000002000 -0.000000084 15 1 -0.000005734 0.000000722 -0.000002955 16 1 0.000003616 0.000003903 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031592 RMS 0.000009006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019401 RMS 0.000006546 Search for a saddle point. Step number 27 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 12 13 14 15 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20089 0.00424 0.00665 0.01139 0.01594 Eigenvalues --- 0.01915 0.02161 0.02274 0.02764 0.03469 Eigenvalues --- 0.03626 0.03855 0.05707 0.06569 0.08238 Eigenvalues --- 0.08431 0.08635 0.08802 0.09995 0.10182 Eigenvalues --- 0.10611 0.11212 0.11663 0.12120 0.13274 Eigenvalues --- 0.15622 0.18092 0.20667 0.24477 0.26667 Eigenvalues --- 0.26852 0.26965 0.27300 0.27587 0.27781 Eigenvalues --- 0.28086 0.28974 0.31363 0.41907 0.64465 Eigenvalues --- 0.71356 0.71886 Eigenvectors required to have negative eigenvalues: D18 R15 R16 R10 D19 1 0.38381 0.27487 0.25491 -0.22493 -0.21924 A19 A20 A22 A21 D24 1 0.20510 0.20320 0.18987 0.18706 0.17647 RFO step: Lambda0=5.580455043D-09 Lambda=-1.74663134D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013957 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61554 0.00000 0.00000 -0.00003 -0.00003 2.61551 R2 2.05409 0.00000 0.00000 0.00000 0.00000 2.05410 R3 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R4 2.67114 -0.00002 0.00000 0.00000 0.00000 2.67114 R5 2.05467 0.00000 0.00000 0.00001 0.00001 2.05467 R6 2.61549 0.00002 0.00000 0.00001 0.00001 2.61549 R7 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 R8 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R9 2.04880 0.00000 0.00000 0.00000 0.00000 2.04880 R10 2.66210 0.00002 0.00000 -0.00002 -0.00002 2.66208 R11 2.05048 0.00000 0.00000 0.00001 0.00001 2.05049 R12 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R13 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R14 2.05051 0.00000 0.00000 -0.00001 -0.00001 2.05050 R15 4.07674 -0.00001 0.00000 -0.00017 -0.00017 4.07657 R16 4.07718 -0.00002 0.00000 -0.00031 -0.00031 4.07687 A1 2.11578 0.00000 0.00000 0.00004 0.00004 2.11582 A2 2.11138 0.00000 0.00000 0.00001 0.00001 2.11139 A3 1.96746 0.00000 0.00000 -0.00001 -0.00001 1.96745 A4 2.00726 -0.00001 0.00000 0.00002 0.00002 2.00728 A5 2.10994 0.00000 0.00000 -0.00001 -0.00001 2.10993 A6 2.09802 0.00000 0.00000 0.00000 0.00000 2.09802 A7 2.00726 0.00000 0.00000 0.00001 0.00001 2.00727 A8 2.09801 0.00000 0.00000 0.00001 0.00001 2.09802 A9 2.10997 0.00000 0.00000 -0.00003 -0.00003 2.10994 A10 2.11584 -0.00001 0.00000 -0.00003 -0.00003 2.11581 A11 2.11143 0.00000 0.00000 -0.00002 -0.00002 2.11141 A12 1.96746 0.00000 0.00000 0.00000 0.00000 1.96746 A13 2.06532 -0.00001 0.00000 -0.00002 -0.00002 2.06530 A14 2.06956 0.00000 0.00000 0.00002 0.00002 2.06957 A15 1.99653 0.00000 0.00000 0.00002 0.00002 1.99655 A16 2.06957 0.00000 0.00000 0.00002 0.00002 2.06959 A17 2.06517 0.00000 0.00000 0.00007 0.00007 2.06524 A18 1.99660 0.00000 0.00000 -0.00001 -0.00001 1.99659 A19 1.41947 -0.00001 0.00000 0.00012 0.00012 1.41959 A20 1.41946 -0.00001 0.00000 0.00008 0.00008 1.41954 A21 1.54063 -0.00001 0.00000 0.00006 0.00006 1.54069 A22 1.54061 0.00000 0.00000 0.00011 0.00011 1.54072 D1 0.60353 0.00001 0.00000 0.00001 0.00001 0.60355 D2 -2.92510 0.00001 0.00000 0.00004 0.00004 -2.92507 D3 -3.00979 0.00001 0.00000 0.00012 0.00012 -3.00967 D4 -0.25524 0.00000 0.00000 0.00015 0.00015 -0.25509 D5 -1.99371 -0.00001 0.00000 0.00005 0.00005 -1.99366 D6 1.58401 0.00000 0.00000 -0.00005 -0.00005 1.58396 D7 1.85924 -0.00001 0.00000 -0.00017 -0.00017 1.85907 D8 -0.89823 0.00000 0.00000 -0.00013 -0.00013 -0.89836 D9 -0.89817 0.00000 0.00000 -0.00019 -0.00019 -0.89836 D10 2.62755 0.00000 0.00000 -0.00015 -0.00015 2.62740 D11 0.60327 0.00001 0.00000 0.00018 0.00018 0.60345 D12 -3.00976 0.00000 0.00000 0.00007 0.00007 -3.00969 D13 -2.92531 0.00001 0.00000 0.00015 0.00015 -2.92516 D14 -0.25516 0.00000 0.00000 0.00005 0.00005 -0.25511 D15 -1.99353 -0.00001 0.00000 -0.00008 -0.00008 -1.99362 D16 1.58390 -0.00001 0.00000 0.00002 0.00002 1.58393 D17 -0.14059 0.00000 0.00000 0.00018 0.00018 -0.14041 D18 2.40563 -0.00001 0.00000 0.00032 0.00032 2.40595 D19 -2.68692 0.00000 0.00000 0.00015 0.00015 -2.68677 D20 -0.14070 0.00000 0.00000 0.00029 0.00029 -0.14041 D21 1.84512 0.00000 0.00000 0.00010 0.00010 1.84522 D22 -1.86772 0.00000 0.00000 0.00013 0.00013 -1.86759 D23 1.84519 0.00001 0.00000 0.00003 0.00003 1.84522 D24 -1.86776 0.00000 0.00000 0.00016 0.00016 -1.86760 D25 0.47131 0.00000 0.00000 -0.00013 -0.00013 0.47119 D26 0.47152 -0.00001 0.00000 -0.00020 -0.00020 0.47133 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-5.943006D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 -DE/DX = 0.0 ! ! R2 R(1,8) 1.087 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3841 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0873 -DE/DX = 0.0 ! ! R8 R(4,10) 1.087 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0842 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4087 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0851 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0839 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0839 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0851 -DE/DX = 0.0 ! ! R15 R(8,15) 2.1573 -DE/DX = 0.0 ! ! R16 R(10,12) 2.1576 -DE/DX = 0.0 ! ! A1 A(2,1,8) 121.2251 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9729 -DE/DX = 0.0 ! ! A3 A(8,1,9) 112.727 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.0076 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.8907 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.2077 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.0076 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.2073 -DE/DX = 0.0 ! ! A9 A(4,3,16) 120.8924 -DE/DX = 0.0 ! ! A10 A(3,4,10) 121.2285 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9761 -DE/DX = 0.0 ! ! A12 A(10,4,11) 112.7269 -DE/DX = 0.0 ! ! A13 A(6,5,12) 118.3342 -DE/DX = 0.0 ! ! A14 A(6,5,13) 118.5768 -DE/DX = 0.0 ! ! A15 A(12,5,13) 114.3929 -DE/DX = 0.0 ! ! A16 A(5,6,14) 118.5775 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.3254 -DE/DX = 0.0 ! ! A18 A(14,6,15) 114.3968 -DE/DX = 0.0 ! ! A19 A(1,8,15) 81.3295 -DE/DX = 0.0 ! ! A20 A(4,10,12) 81.329 -DE/DX = 0.0 ! ! A21 A(5,12,10) 88.2717 -DE/DX = 0.0 ! ! A22 A(6,15,8) 88.2707 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 34.5799 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -167.5961 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -172.4481 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) -14.6241 -DE/DX = 0.0 ! ! D5 D(2,1,8,15) -114.2311 -DE/DX = 0.0 ! ! D6 D(9,1,8,15) 90.7569 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 106.5266 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -51.4648 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -51.4611 -DE/DX = 0.0 ! ! D10 D(7,2,3,16) 150.5475 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 34.5649 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) -172.4467 -DE/DX = 0.0 ! ! D13 D(16,3,4,10) -167.6078 -DE/DX = 0.0 ! ! D14 D(16,3,4,11) -14.6195 -DE/DX = 0.0 ! ! D15 D(3,4,10,12) -114.2211 -DE/DX = 0.0 ! ! D16 D(11,4,10,12) 90.7511 -DE/DX = 0.0 ! ! D17 D(12,5,6,14) -8.0555 -DE/DX = 0.0 ! ! D18 D(12,5,6,15) 137.8323 -DE/DX = 0.0 ! ! D19 D(13,5,6,14) -153.9493 -DE/DX = 0.0 ! ! D20 D(13,5,6,15) -8.0615 -DE/DX = 0.0 ! ! D21 D(6,5,12,10) 105.7178 -DE/DX = 0.0 ! ! D22 D(13,5,12,10) -107.0123 -DE/DX = 0.0 ! ! D23 D(5,6,15,8) 105.7217 -DE/DX = 0.0 ! ! D24 D(14,6,15,8) -107.015 -DE/DX = 0.0 ! ! D25 D(1,8,15,6) 27.0041 -DE/DX = 0.0 ! ! D26 D(4,10,12,5) 27.0163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554648 0.651866 0.172578 2 6 0 -0.434968 1.257073 -0.371239 3 6 0 0.754318 1.093974 0.375080 4 6 0 1.671244 0.212432 -0.170576 5 6 0 0.513478 -1.436460 0.030711 6 6 0 -0.880889 -1.246160 -0.032754 7 1 0 -0.387418 1.492947 -1.431563 8 1 0 -1.696775 0.593016 1.248616 9 1 0 -2.488817 0.611042 -0.376166 10 1 0 1.792661 0.120091 -1.246792 11 1 0 2.560195 -0.078408 0.377715 12 1 0 1.016689 -1.850878 -0.836700 13 1 0 0.956129 -1.714397 0.980253 14 1 0 -1.381553 -1.393342 -0.982753 15 1 0 -1.476856 -1.512629 0.833978 16 1 0 0.771311 1.331434 1.435983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384086 0.000000 3 C 2.359617 1.413505 0.000000 4 C 3.273719 2.359591 1.384056 0.000000 5 C 2.942513 2.883789 2.565091 2.024792 0.000000 6 C 2.024504 2.565072 2.883827 2.942766 1.408724 7 H 2.154788 1.087283 2.174097 2.732745 3.395775 8 H 1.086978 2.158022 2.649884 3.674576 3.238408 9 H 1.084185 2.153062 3.363855 4.184168 3.656719 10 H 3.674489 2.649840 2.158024 1.086972 2.385618 11 H 4.184174 3.363843 2.153062 1.084179 2.480678 12 H 3.727485 3.461693 3.195215 2.264820 1.085065 13 H 3.543380 3.548424 2.879915 2.355518 1.083890 14 H 2.355340 2.880046 3.548576 3.543686 2.149445 15 H 2.264628 3.195203 3.461661 3.727666 2.147666 16 H 2.732781 2.174095 1.087286 2.154780 3.114884 6 7 8 9 10 6 C 0.000000 7 H 3.114947 0.000000 8 H 2.385403 3.115710 0.000000 9 H 2.480436 2.511473 1.807643 0.000000 10 H 3.238580 2.582947 4.315887 4.396598 0.000000 11 H 3.656937 3.798824 4.396711 5.151329 1.807632 12 H 2.147747 3.675125 4.205241 4.308331 2.157550 13 H 2.149434 4.231906 3.526199 4.372093 3.004140 14 H 1.083894 3.085514 3.003996 2.368868 3.526446 15 H 1.085083 3.918295 2.157320 2.645466 4.205367 16 H 3.395725 3.097024 2.582986 3.798853 3.115732 11 12 13 14 15 11 H 0.000000 12 H 2.645536 0.000000 13 H 2.369079 1.823078 0.000000 14 H 4.372333 2.445861 3.069402 0.000000 15 H 4.308473 3.020487 2.445715 1.823136 0.000000 16 H 2.511512 3.918215 3.085277 4.231963 3.674963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.630452 -0.419157 -0.142616 2 6 0 -0.593080 -1.169171 0.383723 3 6 0 0.593896 -1.168758 -0.383796 4 6 0 1.630813 -0.418261 0.142671 5 6 0 0.702458 1.371437 -0.044212 6 6 0 -0.703486 1.370937 0.044233 7 1 0 -0.558934 -1.408088 1.443881 8 1 0 -1.782435 -0.342916 -1.216213 9 1 0 -2.540702 -0.252131 0.422189 10 1 0 1.782658 -0.341899 1.216272 11 1 0 2.540974 -0.250554 -0.422064 12 1 0 1.272255 1.715220 0.812824 13 1 0 1.161599 1.586069 -1.002304 14 1 0 -1.162795 1.585363 1.002295 15 1 0 -1.273396 1.714328 -0.812907 16 1 0 0.559887 -1.407556 -1.443989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4975119 4.0386761 2.4347909 ********************************************************************** 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) Virtual (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 -- -1.06325 -0.94201 -0.94174 -0.77455 -0.74865 Alpha occ. eigenvalues -- -0.70003 -0.57492 -0.57102 -0.55918 -0.52771 Alpha occ. eigenvalues -- -0.49494 -0.47148 -0.45003 -0.43399 -0.42510 Alpha occ. eigenvalues -- -0.34420 -0.29873 Alpha virt. eigenvalues -- 0.01955 0.03341 0.09247 0.18114 0.20256 Alpha virt. eigenvalues -- 0.20543 0.21205 0.21274 0.21584 0.22343 Alpha virt. eigenvalues -- 0.23116 0.23444 0.23527 0.24026 0.24315 Alpha virt. eigenvalues -- 0.24578 0.24871 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06325 -0.94201 -0.94174 -0.77455 -0.74865 1 1 C 1S 0.33871 -0.47847 -0.10443 0.38978 -0.04104 2 1PX 0.11876 -0.02197 -0.05450 -0.19829 -0.05745 3 1PY -0.03203 0.03171 0.11673 0.06011 0.17482 4 1PZ 0.02763 -0.03427 -0.02223 -0.03371 -0.10729 5 2 C 1S 0.43514 -0.23706 -0.29996 -0.25321 -0.24569 6 1PX 0.04661 0.22436 -0.04476 -0.24691 0.12313 7 1PY 0.08787 -0.07993 0.01361 0.10002 0.00960 8 1PZ -0.08429 0.02729 0.04865 0.01900 -0.10725 9 3 C 1S 0.43515 0.26284 -0.27768 -0.25309 0.24583 10 1PX -0.04666 0.21944 0.06452 0.24695 0.12296 11 1PY 0.08782 0.07854 0.02071 0.10017 -0.00959 12 1PZ 0.08430 0.03153 -0.04604 -0.01900 -0.10724 13 4 C 1S 0.33867 0.48587 -0.06148 0.38987 0.04078 14 1PX -0.11875 -0.02673 0.05227 0.19824 -0.05747 15 1PY -0.03211 -0.04198 0.11344 0.06013 -0.17484 16 1PZ -0.02765 -0.03612 0.01910 0.03369 -0.10733 17 5 C 1S 0.27034 0.11566 0.51496 -0.10572 -0.37185 18 1PX -0.05292 0.10451 -0.13377 0.11822 -0.24631 19 1PY -0.05203 -0.04320 0.06094 -0.06593 -0.05058 20 1PZ 0.00579 0.00264 0.00952 0.00707 -0.01583 21 6 C 1S 0.27037 -0.16098 0.50263 -0.10544 0.37189 22 1PX 0.05294 0.09219 0.14249 -0.11836 -0.24627 23 1PY -0.05201 0.03770 0.06465 -0.06600 0.05045 24 1PZ -0.00580 0.00348 -0.00926 -0.00706 -0.01583 25 7 H 1S 0.15643 -0.08182 -0.11582 -0.12148 -0.17473 26 8 H 1S 0.14129 -0.20315 -0.02490 0.21942 0.06291 27 9 H 1S 0.11879 -0.22127 -0.02022 0.27430 -0.00158 28 10 H 1S 0.14127 0.20456 -0.00674 0.21943 -0.06307 29 11 H 1S 0.11877 0.22219 -0.00046 0.27434 0.00139 30 12 H 1S 0.11379 0.08268 0.22116 -0.01230 -0.27361 31 13 H 1S 0.11367 0.07565 0.21519 -0.02653 -0.23386 32 14 H 1S 0.11368 -0.09448 0.20760 -0.02635 0.23387 33 15 H 1S 0.11382 -0.10201 0.21294 -0.01211 0.27359 34 16 H 1S 0.15643 0.09181 -0.10807 -0.12142 0.17481 6 7 8 9 10 O O O O O Eigenvalues -- -0.70003 -0.57492 -0.57102 -0.55918 -0.52771 1 1 C 1S -0.17645 0.05385 0.02531 -0.05528 0.04935 2 1PX 0.08741 -0.14668 0.10779 0.40494 0.26456 3 1PY 0.00643 0.03433 0.06759 -0.19791 -0.04431 4 1PZ 0.21990 0.08465 -0.39864 -0.03681 0.15041 5 2 C 1S 0.23722 -0.10639 -0.05572 0.09305 -0.06419 6 1PX 0.01550 0.03038 0.24391 -0.21014 -0.19100 7 1PY -0.02456 0.01894 0.04873 0.08370 0.32048 8 1PZ 0.30920 -0.04646 -0.29212 -0.28187 -0.08127 9 3 C 1S -0.23719 0.10661 -0.05527 -0.09304 -0.06416 10 1PX 0.01542 0.03136 -0.24381 -0.21011 0.19084 11 1PY 0.02451 -0.01909 0.04847 -0.08378 0.32058 12 1PZ 0.30922 -0.04759 0.29193 -0.28188 0.08134 13 4 C 1S 0.17638 -0.05394 0.02509 0.05528 0.04933 14 1PX 0.08736 -0.14624 -0.10846 0.40484 -0.26456 15 1PY -0.00638 -0.03469 0.06735 0.19818 -0.04449 16 1PZ 0.21991 0.08300 0.39900 -0.03676 -0.15041 17 5 C 1S -0.20599 0.03006 -0.01646 -0.06734 0.01682 18 1PX -0.12313 0.04560 -0.01568 -0.02183 -0.32752 19 1PY -0.03992 0.02473 -0.06238 -0.00848 -0.22469 20 1PZ 0.11195 0.50361 0.09150 0.13251 -0.03353 21 6 C 1S 0.20603 -0.02998 -0.01659 0.06735 0.01681 22 1PX -0.12309 0.04546 0.01592 -0.02169 0.32769 23 1PY 0.03988 -0.02443 -0.06248 0.00844 -0.22448 24 1PZ 0.11196 0.50401 -0.08948 0.13250 0.03353 25 7 H 1S 0.29820 -0.08455 -0.21926 -0.15406 -0.15409 26 8 H 1S -0.22407 -0.02688 0.26616 -0.05489 -0.11901 27 9 H 1S -0.05759 0.15120 -0.18392 -0.29985 -0.09000 28 10 H 1S 0.22404 0.02579 0.26628 0.05491 -0.11900 29 11 H 1S 0.05754 -0.15045 -0.18454 0.29987 -0.09004 30 12 H 1S -0.08358 0.30287 0.03430 0.03493 -0.19331 31 13 H 1S -0.19745 -0.26946 -0.08610 -0.11242 -0.10253 32 14 H 1S 0.19746 0.26985 -0.08503 0.11237 -0.10256 33 15 H 1S 0.08356 -0.30300 0.03308 -0.03499 -0.19331 34 16 H 1S -0.29819 0.08539 -0.21890 0.15407 -0.15410 11 12 13 14 15 O O O O O Eigenvalues -- -0.49494 -0.47148 -0.45003 -0.43399 -0.42510 1 1 C 1S 0.01830 0.00140 -0.01697 -0.04110 -0.00134 2 1PX -0.21297 -0.05234 -0.20331 0.04400 0.12153 3 1PY -0.10014 -0.03478 0.22042 0.35078 -0.01399 4 1PZ -0.13684 0.45399 0.09890 -0.01844 -0.25247 5 2 C 1S 0.01343 -0.07207 0.00292 -0.03378 -0.03448 6 1PX -0.01051 -0.10388 0.35588 0.11923 -0.15617 7 1PY -0.24561 0.09675 -0.01474 0.11710 -0.03172 8 1PZ 0.10412 -0.18591 -0.11580 0.31254 0.23005 9 3 C 1S 0.01347 0.07206 0.00290 -0.03377 -0.03449 10 1PX 0.01070 -0.10399 -0.35580 -0.11925 0.15621 11 1PY -0.24557 -0.09678 -0.01490 0.11706 -0.03156 12 1PZ -0.10412 -0.18596 0.11591 -0.31248 -0.23002 13 4 C 1S 0.01829 -0.00141 -0.01699 -0.04113 -0.00133 14 1PX 0.21289 -0.05229 0.20320 -0.04416 -0.12152 15 1PY -0.10003 0.03486 0.22049 0.35064 -0.01408 16 1PZ 0.13685 0.45398 -0.09911 0.01846 0.25237 17 5 C 1S 0.03065 -0.00630 0.01192 0.01132 0.00454 18 1PX -0.50010 -0.01542 -0.08574 0.05298 0.03269 19 1PY 0.02254 -0.01056 -0.18520 -0.33956 -0.07776 20 1PZ 0.09569 -0.14213 -0.28083 0.20591 -0.34206 21 6 C 1S 0.03061 0.00630 0.01189 0.01132 0.00454 22 1PX 0.50011 -0.01539 0.08588 -0.05273 -0.03265 23 1PY 0.02290 0.01043 -0.18516 -0.33970 -0.07776 24 1PZ -0.09562 -0.14192 0.28087 -0.20586 0.34210 25 7 H 1S 0.13016 -0.19676 -0.07820 0.21780 0.18019 26 8 H 1S 0.12736 -0.33603 -0.06633 0.02777 0.19114 27 9 H 1S 0.07189 0.21368 0.20427 -0.02062 -0.19599 28 10 H 1S 0.12734 0.33603 -0.06651 0.02778 0.19107 29 11 H 1S 0.07180 -0.21360 0.20438 -0.02059 -0.19594 30 12 H 1S -0.11509 -0.08033 -0.24920 0.09037 -0.21859 31 13 H 1S -0.20459 0.07580 0.15703 -0.16986 0.24997 32 14 H 1S -0.20457 -0.07568 0.15701 -0.16988 0.24998 33 15 H 1S -0.11511 0.08017 -0.24925 0.09032 -0.21862 34 16 H 1S 0.13015 0.19679 -0.07831 0.21777 0.18016 16 17 18 19 20 O O V V V Eigenvalues -- -0.34420 -0.29873 0.01955 0.03341 0.09247 1 1 C 1S -0.09451 0.00598 0.05084 0.12334 0.02143 2 1PX -0.28077 -0.03117 0.03021 0.25407 0.12788 3 1PY -0.44330 0.08049 -0.11123 0.48094 0.42056 4 1PZ -0.07852 -0.03554 0.00793 0.08672 0.03047 5 2 C 1S 0.03566 -0.01304 -0.05506 0.02264 0.07832 6 1PX -0.12102 0.18109 0.13664 -0.13141 -0.12466 7 1PY -0.28613 0.43917 0.48244 -0.27282 -0.24906 8 1PZ -0.07780 0.16663 0.14604 -0.07669 -0.12504 9 3 C 1S -0.03567 -0.01299 0.05500 0.02280 -0.07830 10 1PX -0.12137 -0.18123 0.13663 0.13194 -0.12475 11 1PY 0.28648 0.43880 -0.48179 -0.27394 0.24892 12 1PZ -0.07794 -0.16648 0.14580 0.07703 -0.12498 13 4 C 1S 0.09448 0.00588 -0.05110 0.12319 -0.02133 14 1PX -0.28104 0.03131 0.03068 -0.25437 0.12801 15 1PY 0.44333 0.08020 0.11024 0.48126 -0.42021 16 1PZ -0.07849 0.03559 0.00812 -0.08671 0.03041 17 5 C 1S -0.02005 -0.09466 0.07433 -0.05382 0.10792 18 1PX -0.00932 -0.12254 0.08544 -0.07554 0.08129 19 1PY -0.29389 0.44822 -0.43178 0.25501 -0.43000 20 1PZ 0.00896 -0.03901 0.01926 -0.01935 0.03073 21 6 C 1S 0.01998 -0.09469 -0.07422 -0.05395 -0.10798 22 1PX -0.00944 0.12224 0.08496 0.07552 0.08104 23 1PY 0.29415 0.44802 0.43123 0.25575 0.43025 24 1PZ 0.00895 0.03899 0.01920 0.01937 0.03072 25 7 H 1S 0.01225 0.07444 -0.02533 -0.03086 0.02901 26 8 H 1S 0.01388 0.06376 0.06324 -0.00352 -0.00458 27 9 H 1S 0.05610 0.03176 -0.00946 -0.02312 0.02975 28 10 H 1S -0.01382 0.06373 -0.06320 -0.00365 0.00458 29 11 H 1S -0.05606 0.03180 0.00952 -0.02309 -0.02976 30 12 H 1S -0.09528 -0.03056 -0.06262 -0.07164 -0.01487 31 13 H 1S -0.07679 -0.00295 -0.02674 -0.04335 -0.00774 32 14 H 1S 0.07679 -0.00300 0.02685 -0.04333 0.00770 33 15 H 1S 0.09528 -0.03064 0.06279 -0.07154 0.01480 34 16 H 1S -0.01218 0.07445 0.02540 -0.03080 -0.02901 21 22 23 24 25 V V V V V Eigenvalues -- 0.18114 0.20256 0.20543 0.21205 0.21274 1 1 C 1S 0.08864 0.09732 -0.05871 0.09384 -0.05133 2 1PX 0.26055 0.14349 0.00173 0.30874 -0.05184 3 1PY -0.13988 -0.08930 0.01797 -0.21222 0.02363 4 1PZ -0.02610 0.32396 0.00549 0.27150 -0.01687 5 2 C 1S 0.11189 -0.06493 0.00192 -0.19955 0.08803 6 1PX 0.51938 0.09179 -0.05197 0.29838 0.03275 7 1PY -0.14261 -0.24830 0.00046 -0.16632 0.04308 8 1PZ -0.19401 0.29038 0.01171 0.21782 -0.08894 9 3 C 1S -0.11190 0.06483 -0.00200 -0.19952 -0.08768 10 1PX 0.51927 0.09154 -0.05208 -0.29835 0.03311 11 1PY 0.14292 0.24825 -0.00056 -0.16655 -0.04288 12 1PZ -0.19400 0.29040 0.01163 -0.21801 -0.08881 13 4 C 1S -0.08864 -0.09728 0.05871 0.09388 0.05116 14 1PX 0.26044 0.14329 0.00159 -0.30866 -0.05129 15 1PY 0.14002 0.08929 -0.01803 -0.21242 -0.02338 16 1PZ -0.02610 0.32391 0.00539 -0.27162 -0.01700 17 5 C 1S -0.01448 0.01546 -0.22210 -0.01393 0.01583 18 1PX 0.04210 0.00425 0.62252 -0.00739 0.01237 19 1PY -0.02428 -0.01805 0.09604 0.00993 0.05723 20 1PZ -0.02040 0.06287 -0.03796 -0.00573 0.42664 21 6 C 1S 0.01447 -0.01548 0.22199 -0.01404 -0.01589 22 1PX 0.04209 0.00424 0.62266 0.00714 0.01244 23 1PY 0.02431 0.01807 -0.09564 0.00993 -0.05725 24 1PZ -0.02041 0.06288 -0.03786 0.00608 0.42674 25 7 H 1S 0.06148 -0.30809 -0.01279 -0.10409 0.02451 26 8 H 1S -0.07024 0.27788 0.04349 0.23995 0.00135 27 9 H 1S 0.22693 -0.12564 0.04590 0.06276 0.01102 28 10 H 1S 0.07027 -0.27784 -0.04338 0.24004 -0.00117 29 11 H 1S -0.22693 0.12568 -0.04581 0.06276 -0.01142 30 12 H 1S 0.00734 -0.05879 -0.14822 0.01625 -0.38842 31 13 H 1S -0.02297 0.05067 -0.14021 0.00155 0.37138 32 14 H 1S 0.02298 -0.05068 0.14025 0.00121 -0.37138 33 15 H 1S -0.00733 0.05881 0.14837 0.01650 0.38856 34 16 H 1S -0.06150 0.30812 0.01276 -0.10430 -0.02462 26 27 28 29 30 V V V V V Eigenvalues -- 0.21584 0.22343 0.23116 0.23444 0.23527 1 1 C 1S 0.07409 0.30898 0.39322 0.17864 0.18742 2 1PX 0.27461 0.09434 -0.14649 -0.31996 -0.03373 3 1PY -0.08970 -0.08574 -0.04817 0.06753 0.01657 4 1PZ -0.31247 0.03097 0.04601 0.17707 -0.25002 5 2 C 1S -0.18324 -0.44981 -0.13973 0.19959 0.13098 6 1PX 0.07824 -0.04402 0.15659 0.21462 0.00495 7 1PY -0.03045 -0.10310 -0.03943 0.02125 -0.05438 8 1PZ -0.05404 0.01210 0.00029 -0.21192 0.21708 9 3 C 1S -0.18341 0.44990 -0.13986 -0.19959 -0.13085 10 1PX -0.07821 -0.04402 -0.15652 0.21466 0.00505 11 1PY -0.03058 0.10309 -0.03949 -0.02108 0.05439 12 1PZ 0.05396 0.01209 -0.00019 -0.21193 0.21709 13 4 C 1S 0.07419 -0.30901 0.39303 -0.17874 -0.18781 14 1PX -0.27464 0.09431 0.14641 -0.32001 -0.03381 15 1PY -0.08992 0.08580 -0.04805 -0.06777 -0.01657 16 1PZ 0.31232 0.03114 -0.04618 0.17708 -0.25009 17 5 C 1S 0.01900 -0.06736 0.13348 -0.06326 -0.25079 18 1PX 0.02107 0.05741 0.09239 0.05470 0.04000 19 1PY 0.02333 -0.04121 0.05498 -0.02173 -0.09061 20 1PZ 0.05239 0.05915 0.02552 -0.04315 0.03146 21 6 C 1S 0.01900 0.06737 0.13380 0.06326 0.25075 22 1PX -0.02109 0.05737 -0.09225 0.05470 0.03997 23 1PY 0.02326 0.04128 0.05502 0.02177 0.09063 24 1PZ -0.05192 0.05915 -0.02548 -0.04311 0.03146 25 7 H 1S 0.19315 0.31464 0.10735 0.03561 -0.29374 26 8 H 1S -0.32915 -0.17018 -0.23261 0.00421 -0.33583 27 9 H 1S 0.34078 -0.15274 -0.38090 -0.42986 -0.01702 28 10 H 1S -0.32907 0.17007 -0.23234 -0.00416 0.33617 29 11 H 1S 0.34069 0.15282 -0.38080 0.43000 0.01733 30 12 H 1S -0.06150 -0.02514 -0.15091 0.05270 0.14676 31 13 H 1S 0.01741 0.08517 -0.10221 -0.01589 0.19737 32 14 H 1S 0.01699 -0.08518 -0.10243 0.01586 -0.19734 33 15 H 1S -0.06110 0.02513 -0.15102 -0.05267 -0.14673 34 16 H 1S 0.19319 -0.31471 0.10754 -0.03562 0.29363 31 32 33 34 V V V V Eigenvalues -- 0.24026 0.24315 0.24578 0.24871 1 1 C 1S -0.17418 0.09648 0.07164 -0.15001 2 1PX 0.02530 -0.00124 -0.02867 0.00980 3 1PY -0.01581 0.00694 0.01585 -0.00914 4 1PZ 0.12832 0.02100 0.05515 0.19413 5 2 C 1S -0.03614 -0.11461 -0.06782 -0.20471 6 1PX -0.02346 0.03389 0.02224 -0.03380 7 1PY 0.04444 -0.01080 -0.00802 0.06172 8 1PZ -0.10297 -0.10639 -0.06735 -0.35168 9 3 C 1S 0.03629 -0.11456 -0.06779 -0.20460 10 1PX -0.02336 -0.03391 -0.02224 0.03375 11 1PY -0.04441 -0.01087 -0.00806 0.06170 12 1PZ -0.10309 0.10632 0.06727 0.35165 13 4 C 1S 0.17397 0.09657 0.07169 -0.15005 14 1PX 0.02524 0.00126 0.02865 -0.00976 15 1PY 0.01581 0.00696 0.01587 -0.00913 16 1PZ 0.12838 -0.02095 -0.05506 -0.19412 17 5 C 1S -0.39431 -0.21133 -0.26561 0.09629 18 1PX -0.01796 -0.17513 -0.17115 0.07443 19 1PY -0.10957 -0.07131 -0.05445 0.02719 20 1PZ 0.00566 -0.35017 0.33820 0.02819 21 6 C 1S 0.39469 -0.21096 -0.26529 0.09623 22 1PX -0.01831 0.17501 0.17116 -0.07441 23 1PY 0.10967 -0.07102 -0.05427 0.02711 24 1PZ 0.00557 0.35014 -0.33819 -0.02820 25 7 H 1S 0.12504 0.16239 0.09482 0.41477 26 8 H 1S 0.23979 -0.06714 -0.01468 0.24477 27 9 H 1S 0.08377 -0.07424 -0.10193 0.01460 28 10 H 1S -0.23967 -0.06726 -0.01480 0.24480 29 11 H 1S -0.08357 -0.07431 -0.10193 0.01461 30 12 H 1S 0.30893 0.47063 0.02450 -0.12298 31 13 H 1S 0.30672 -0.06234 0.49388 -0.07456 32 14 H 1S -0.30703 -0.06264 0.49363 -0.07450 33 15 H 1S -0.30938 0.47021 0.02423 -0.12291 34 16 H 1S -0.12522 0.16227 0.09473 0.41465 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11925 2 1PX -0.04913 1.04171 3 1PY 0.02315 -0.01570 0.96561 4 1PZ -0.02156 -0.03250 0.00273 1.11923 5 2 C 1S 0.28860 0.34725 -0.32504 0.17346 1.10528 6 1PX -0.35894 -0.23515 0.54020 -0.18553 -0.00916 7 1PY 0.28749 0.45652 0.39727 0.22228 -0.05405 8 1PZ -0.17790 -0.14938 0.31301 0.02285 0.05676 9 3 C 1S -0.00984 -0.00473 0.01918 0.01555 0.28235 10 1PX -0.00267 -0.01015 -0.02105 0.00557 -0.39808 11 1PY 0.02435 0.03383 -0.02782 -0.02282 -0.05518 12 1PZ 0.00103 -0.02337 0.00502 0.00356 0.27020 13 4 C 1S -0.00330 -0.02866 -0.09109 -0.01039 -0.00984 14 1PX 0.02873 0.07254 0.13868 0.02201 0.00472 15 1PY -0.09109 -0.13857 -0.11485 -0.03932 0.01919 16 1PZ 0.01039 0.02198 0.03933 0.00780 -0.01555 17 5 C 1S -0.00038 -0.00434 -0.00023 0.00409 -0.00746 18 1PX 0.00252 0.02454 0.03220 0.00752 0.00240 19 1PY 0.03458 0.01654 0.01648 -0.00424 0.00360 20 1PZ 0.00208 0.00105 0.00297 0.00005 -0.00026 21 6 C 1S 0.03182 0.09853 0.15089 0.03038 -0.00010 22 1PX -0.04728 -0.06859 -0.15065 -0.03049 -0.00001 23 1PY -0.19832 -0.28940 -0.47429 -0.07930 0.00382 24 1PZ -0.00929 -0.01947 -0.04223 -0.00649 -0.00413 25 7 H 1S -0.00846 -0.00661 0.02710 -0.01426 0.57000 26 8 H 1S 0.54649 -0.08535 0.06487 -0.80985 0.00273 27 9 H 1S 0.55026 -0.67198 0.12468 0.44978 -0.01055 28 10 H 1S 0.00541 0.00633 -0.00541 0.00083 -0.01661 29 11 H 1S 0.00207 0.00790 0.03102 0.00344 0.04991 30 12 H 1S 0.02037 0.03453 0.04797 0.01022 0.00122 31 13 H 1S 0.01195 0.02276 0.03007 0.00532 0.00115 32 14 H 1S 0.00257 -0.00003 0.00869 0.00285 0.00355 33 15 H 1S 0.00195 0.00688 0.03354 -0.00131 0.01057 34 16 H 1S -0.00443 0.01280 0.03844 0.00318 -0.00903 6 7 8 9 10 6 1PX 0.99106 7 1PY 0.03136 0.99360 8 1PZ 0.01388 0.00497 1.06892 9 3 C 1S 0.39811 -0.05489 -0.27020 1.10527 10 1PX -0.44983 -0.06840 0.32474 0.00918 0.99108 11 1PY 0.06776 0.57078 0.12970 -0.05402 -0.03134 12 1PZ 0.32482 -0.12940 -0.14780 -0.05677 0.01386 13 4 C 1S 0.00265 0.02435 -0.00103 0.28862 0.35880 14 1PX -0.01014 -0.03382 -0.02337 -0.34706 -0.23454 15 1PY 0.02106 -0.02781 -0.00503 -0.32521 -0.54055 16 1PZ 0.00556 0.02282 0.00356 -0.17351 -0.18546 17 5 C 1S -0.01808 -0.06203 -0.01203 -0.00011 0.01798 18 1PX -0.02652 -0.06482 -0.01652 0.00001 0.02000 19 1PY 0.09633 0.31627 0.07002 0.00381 -0.00266 20 1PZ -0.00342 -0.01054 -0.00176 0.00413 0.01082 21 6 C 1S -0.01797 -0.02426 -0.01427 -0.00746 0.01811 22 1PX 0.01999 0.03707 0.01182 -0.00239 -0.02648 23 1PY 0.00268 -0.03030 -0.00187 0.00361 -0.09648 24 1PZ 0.01081 0.01545 0.00606 0.00026 -0.00342 25 7 H 1S 0.02809 -0.15577 0.78334 -0.00903 0.02207 26 8 H 1S 0.00774 -0.03100 0.00745 -0.01660 0.00397 27 9 H 1S 0.00954 -0.00330 0.00516 0.04991 -0.05638 28 10 H 1S -0.00400 0.04616 0.02317 0.00273 -0.00773 29 11 H 1S 0.05638 -0.00879 -0.03151 -0.01055 -0.00954 30 12 H 1S 0.00187 0.01701 0.00111 0.01056 0.02800 31 13 H 1S 0.00197 0.00676 0.00098 0.00355 0.01328 32 14 H 1S -0.01328 -0.03574 -0.01020 0.00115 -0.00197 33 15 H 1S -0.02798 -0.06421 -0.01676 0.00122 -0.00188 34 16 H 1S -0.02207 0.00089 0.01755 0.57000 -0.02799 11 12 13 14 15 11 1PY 0.99351 12 1PZ -0.00495 1.06891 13 4 C 1S 0.28763 0.17797 1.11925 14 1PX -0.45689 -0.14926 0.04912 1.04169 15 1PY 0.39685 -0.31306 0.02318 0.01575 0.96567 16 1PZ -0.22239 0.02279 0.02156 -0.03251 -0.00277 17 5 C 1S -0.02423 0.01426 0.03178 -0.09858 0.15075 18 1PX -0.03702 0.01181 0.04739 -0.06888 0.15088 19 1PY -0.03035 0.00187 -0.19821 0.28964 -0.47396 20 1PZ -0.01544 0.00606 0.00929 -0.01951 0.04223 21 6 C 1S -0.06201 0.01202 -0.00038 0.00434 -0.00022 22 1PX 0.06457 -0.01645 -0.00255 0.02457 -0.03220 23 1PY 0.31612 -0.06995 0.03457 -0.01656 0.01648 24 1PZ 0.01052 -0.00176 -0.00208 0.00105 -0.00297 25 7 H 1S 0.00090 -0.01755 -0.00444 -0.01282 0.03843 26 8 H 1S 0.04618 -0.02316 0.00541 -0.00633 -0.00540 27 9 H 1S -0.00882 0.03150 0.00207 -0.00792 0.03102 28 10 H 1S -0.03100 -0.00746 0.54650 0.08523 0.06493 29 11 H 1S -0.00330 -0.00517 0.55026 0.67191 0.12518 30 12 H 1S -0.06417 0.01674 0.00194 -0.00690 0.03352 31 13 H 1S -0.03571 0.01018 0.00257 0.00003 0.00868 32 14 H 1S 0.00676 -0.00098 0.01195 -0.02279 0.03007 33 15 H 1S 0.01701 -0.00110 0.02037 -0.03457 0.04796 34 16 H 1S -0.15569 -0.78335 -0.00846 0.00659 0.02711 16 17 18 19 20 16 1PZ 1.11923 17 5 C 1S -0.03037 1.12029 18 1PX -0.03054 0.05445 1.01633 19 1PY 0.07927 0.00540 0.01519 1.03077 20 1PZ -0.00649 -0.00447 0.00420 0.00284 1.12575 21 6 C 1S -0.00409 0.29719 -0.48028 -0.10942 0.03489 22 1PX 0.00752 0.48038 -0.66283 0.05470 0.04613 23 1PY 0.00424 -0.10906 -0.05562 0.65868 -0.02249 24 1PZ 0.00005 -0.03487 0.04609 0.02249 0.09198 25 7 H 1S -0.00317 -0.00257 -0.00624 0.00416 -0.00043 26 8 H 1S -0.00083 -0.00390 -0.01124 0.04010 -0.00081 27 9 H 1S -0.00344 0.00769 -0.01935 0.01188 -0.00154 28 10 H 1S 0.80986 -0.00082 0.00070 -0.01308 -0.00321 29 11 H 1S -0.44974 -0.00805 -0.00006 0.01639 0.00120 30 12 H 1S 0.00131 0.55250 0.41505 0.23096 0.65750 31 13 H 1S -0.00285 0.55209 0.32983 0.14616 -0.73246 32 14 H 1S -0.00532 -0.00777 0.00984 0.01671 -0.01109 33 15 H 1S -0.01023 -0.01114 0.00734 0.03315 0.00528 34 16 H 1S 0.01427 -0.00397 -0.00696 0.01162 -0.00330 21 22 23 24 25 21 6 C 1S 1.12028 22 1PX -0.05446 1.01636 23 1PY 0.00538 -0.01520 1.03074 24 1PZ 0.00447 0.00420 -0.00283 1.12574 25 7 H 1S -0.00397 0.00695 0.01160 0.00330 0.85772 26 8 H 1S -0.00082 -0.00068 -0.01307 0.00321 0.08228 27 9 H 1S -0.00805 0.00004 0.01638 -0.00121 -0.01800 28 10 H 1S -0.00390 0.01120 0.04008 0.00081 0.01467 29 11 H 1S 0.00768 0.01933 0.01188 0.00154 0.00436 30 12 H 1S -0.01115 -0.00738 0.03313 -0.00529 -0.00352 31 13 H 1S -0.00778 -0.00985 0.01669 0.01109 -0.00056 32 14 H 1S 0.55210 -0.32995 0.14603 0.73243 0.00351 33 15 H 1S 0.55249 -0.41515 0.23069 -0.65755 0.00302 34 16 H 1S -0.00257 0.00624 0.00416 0.00043 0.07035 26 27 28 29 30 26 8 H 1S 0.85601 27 9 H 1S -0.00408 0.86458 28 10 H 1S 0.00551 -0.00236 0.85601 29 11 H 1S -0.00236 0.00846 -0.00408 0.86458 30 12 H 1S 0.00198 -0.00530 0.00847 0.00502 0.85991 31 13 H 1S 0.00320 -0.00284 0.00764 0.00628 -0.01067 32 14 H 1S 0.00764 0.00627 0.00320 -0.00284 -0.02658 33 15 H 1S 0.00847 0.00502 0.00198 -0.00530 0.06432 34 16 H 1S 0.01467 0.00436 0.08229 -0.01800 0.00303 31 32 33 34 31 13 H 1S 0.86402 32 14 H 1S 0.07237 0.86401 33 15 H 1S -0.02658 -0.01068 0.85991 34 16 H 1S 0.00351 -0.00056 -0.00352 0.85772 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11925 2 1PX 0.00000 1.04171 3 1PY 0.00000 0.00000 0.96561 4 1PZ 0.00000 0.00000 0.00000 1.11923 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10528 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 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0.00000 0.00000 0.85991 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86402 32 14 H 1S 0.00000 0.86401 33 15 H 1S 0.00000 0.00000 0.85991 34 16 H 1S 0.00000 0.00000 0.00000 0.85772 Gross orbital populations: 1 1 1 C 1S 1.11925 2 1PX 1.04171 3 1PY 0.96561 4 1PZ 1.11923 5 2 C 1S 1.10528 6 1PX 0.99106 7 1PY 0.99360 8 1PZ 1.06892 9 3 C 1S 1.10527 10 1PX 0.99108 11 1PY 0.99351 12 1PZ 1.06891 13 4 C 1S 1.11925 14 1PX 1.04169 15 1PY 0.96567 16 1PZ 1.11923 17 5 C 1S 1.12029 18 1PX 1.01633 19 1PY 1.03077 20 1PZ 1.12575 21 6 C 1S 1.12028 22 1PX 1.01636 23 1PY 1.03074 24 1PZ 1.12574 25 7 H 1S 0.85772 26 8 H 1S 0.85601 27 9 H 1S 0.86458 28 10 H 1S 0.85601 29 11 H 1S 0.86458 30 12 H 1S 0.85991 31 13 H 1S 0.86402 32 14 H 1S 0.86401 33 15 H 1S 0.85991 34 16 H 1S 0.85772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245799 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158858 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158768 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.293138 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.293117 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857720 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856015 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864580 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864575 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859911 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 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.864022 0.000000 0.000000 0.000000 14 H 0.000000 0.864015 0.000000 0.000000 15 H 0.000000 0.000000 0.859907 0.000000 16 H 0.000000 0.000000 0.000000 0.857724 Mulliken charges: 1 1 C -0.245799 2 C -0.158858 3 C -0.158768 4 C -0.245845 5 C -0.293138 6 C -0.293117 7 H 0.142280 8 H 0.143985 9 H 0.135420 10 H 0.143994 11 H 0.135425 12 H 0.140089 13 H 0.135978 14 H 0.135985 15 H 0.140093 16 H 0.142276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033606 2 C -0.016578 3 C -0.016492 4 C 0.033574 5 C -0.017071 6 C -0.017039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.7605 Z= -0.0001 Tot= 0.7605 N-N= 1.445615684292D+02 E-N=-2.471857268028D+02 KE=-2.101968037792D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063246 -1.080820 2 O -0.942013 -0.955690 3 O -0.941744 -0.966031 4 O -0.774553 -0.787761 5 O -0.748646 -0.773603 6 O -0.700034 -0.722472 7 O -0.574921 -0.588503 8 O -0.571023 -0.564714 9 O -0.559177 -0.540381 10 O -0.527713 -0.509087 11 O -0.494935 -0.476191 12 O -0.471482 -0.489399 13 O -0.450031 -0.450248 14 O -0.433987 -0.440352 15 O -0.425101 -0.454493 16 O -0.344200 -0.377454 17 O -0.298726 -0.332641 18 V 0.019553 -0.265656 19 V 0.033411 -0.250817 20 V 0.092474 -0.224006 21 V 0.181144 -0.164807 22 V 0.202559 -0.200823 23 V 0.205425 -0.157778 24 V 0.212051 -0.154391 25 V 0.212742 -0.233283 26 V 0.215842 -0.223711 27 V 0.223428 -0.242204 28 V 0.231158 -0.235874 29 V 0.234440 -0.189538 30 V 0.235271 -0.227685 31 V 0.240260 -0.244020 32 V 0.243151 -0.214043 33 V 0.245778 -0.216863 34 V 0.248712 -0.207120 Total kinetic energy from orbitals=-2.101968037792D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|JR3915|25-Jan-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.5546481807,0. 6518664131,0.172577601|C,-0.4349683739,1.2570727899,-0.371239239|C,0.7 543182597,1.093973792,0.375079896|C,1.6712441769,0.2124317597,-0.17057 62495|C,0.5134782789,-1.4364604485,0.0307113519|C,-0.8808894497,-1.246 1604856,-0.0327535278|H,-0.3874178925,1.4929472089,-1.4315628547|H,-1. 6967751826,0.5930164596,1.2486159953|H,-2.4888169327,0.6110419894,-0.3 761661418|H,1.7926605072,0.1200909919,-1.2467916354|H,2.5601945894,-0. 0784079959,0.3777149667|H,1.0166892263,-1.8508775044,-0.8367004612|H,0 .9561294504,-1.714396799,0.980252933|H,-1.3815526503,-1.3933415773,-0. 9827533031|H,-1.4768556338,-1.5126285916,0.8339778897|H,0.7713108075,1 .3314339977,1.4359827789||Version=EM64W-G09RevD.01|State=1-A|HF=0.1373 313|RMSD=3.237e-009|RMSF=9.006e-006|Dipole=-0.0404476,-0.2964631,-0.00 02828|PG=C01 [X(C6H10)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:48:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5546481807,0.6518664131,0.172577601 C,0,-0.4349683739,1.2570727899,-0.371239239 C,0,0.7543182597,1.093973792,0.375079896 C,0,1.6712441769,0.2124317597,-0.1705762495 C,0,0.5134782789,-1.4364604485,0.0307113519 C,0,-0.8808894497,-1.2461604856,-0.0327535278 H,0,-0.3874178925,1.4929472089,-1.4315628547 H,0,-1.6967751826,0.5930164596,1.2486159953 H,0,-2.4888169327,0.6110419894,-0.3761661418 H,0,1.7926605072,0.1200909919,-1.2467916354 H,0,2.5601945894,-0.0784079959,0.3777149667 H,0,1.0166892263,-1.8508775044,-0.8367004612 H,0,0.9561294504,-1.714396799,0.980252933 H,0,-1.3815526503,-1.3933415773,-0.9827533031 H,0,-1.4768556338,-1.5126285916,0.8339778897 H,0,0.7713108075,1.3314339977,1.4359827789 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0842 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4135 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3841 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(4,10) 1.087 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0842 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4087 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.0839 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(8,15) 2.1573 calculate D2E/DX2 analytically ! ! R16 R(10,12) 2.1576 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 121.2251 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 120.9729 calculate D2E/DX2 analytically ! ! A3 A(8,1,9) 112.727 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.0076 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.8907 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 120.2077 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.0076 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 120.2073 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 120.8924 calculate D2E/DX2 analytically ! ! A10 A(3,4,10) 121.2285 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9761 calculate D2E/DX2 analytically ! ! A12 A(10,4,11) 112.7269 calculate D2E/DX2 analytically ! ! A13 A(6,5,12) 118.3342 calculate D2E/DX2 analytically ! ! A14 A(6,5,13) 118.5768 calculate D2E/DX2 analytically ! ! A15 A(12,5,13) 114.3929 calculate D2E/DX2 analytically ! ! A16 A(5,6,14) 118.5775 calculate D2E/DX2 analytically ! ! A17 A(5,6,15) 118.3254 calculate D2E/DX2 analytically ! ! A18 A(14,6,15) 114.3968 calculate D2E/DX2 analytically ! ! A19 A(1,8,15) 81.3295 calculate D2E/DX2 analytically ! ! A20 A(4,10,12) 81.329 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 88.2717 calculate D2E/DX2 analytically ! ! A22 A(6,15,8) 88.2707 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 34.5799 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) -167.5961 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -172.4481 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) -14.6241 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,15) -114.2311 calculate D2E/DX2 analytically ! ! D6 D(9,1,8,15) 90.7569 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 106.5266 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,16) -51.4648 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -51.4611 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,16) 150.5475 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,10) 34.5649 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,11) -172.4467 calculate D2E/DX2 analytically ! ! D13 D(16,3,4,10) -167.6078 calculate D2E/DX2 analytically ! ! D14 D(16,3,4,11) -14.6195 calculate D2E/DX2 analytically ! ! D15 D(3,4,10,12) -114.2211 calculate D2E/DX2 analytically ! ! D16 D(11,4,10,12) 90.7511 calculate D2E/DX2 analytically ! ! D17 D(12,5,6,14) -8.0555 calculate D2E/DX2 analytically ! ! D18 D(12,5,6,15) 137.8323 calculate D2E/DX2 analytically ! ! D19 D(13,5,6,14) -153.9493 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,15) -8.0615 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,10) 105.7178 calculate D2E/DX2 analytically ! ! D22 D(13,5,12,10) -107.0123 calculate D2E/DX2 analytically ! ! D23 D(5,6,15,8) 105.7217 calculate D2E/DX2 analytically ! ! D24 D(14,6,15,8) -107.015 calculate D2E/DX2 analytically ! ! D25 D(1,8,15,6) 27.0041 calculate D2E/DX2 analytically ! ! D26 D(4,10,12,5) 27.0163 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554648 0.651866 0.172578 2 6 0 -0.434968 1.257073 -0.371239 3 6 0 0.754318 1.093974 0.375080 4 6 0 1.671244 0.212432 -0.170576 5 6 0 0.513478 -1.436460 0.030711 6 6 0 -0.880889 -1.246160 -0.032754 7 1 0 -0.387418 1.492947 -1.431563 8 1 0 -1.696775 0.593016 1.248616 9 1 0 -2.488817 0.611042 -0.376166 10 1 0 1.792661 0.120091 -1.246792 11 1 0 2.560195 -0.078408 0.377715 12 1 0 1.016689 -1.850878 -0.836700 13 1 0 0.956129 -1.714397 0.980253 14 1 0 -1.381553 -1.393342 -0.982753 15 1 0 -1.476856 -1.512629 0.833978 16 1 0 0.771311 1.331434 1.435983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384086 0.000000 3 C 2.359617 1.413505 0.000000 4 C 3.273719 2.359591 1.384056 0.000000 5 C 2.942513 2.883789 2.565091 2.024792 0.000000 6 C 2.024504 2.565072 2.883827 2.942766 1.408724 7 H 2.154788 1.087283 2.174097 2.732745 3.395775 8 H 1.086978 2.158022 2.649884 3.674576 3.238408 9 H 1.084185 2.153062 3.363855 4.184168 3.656719 10 H 3.674489 2.649840 2.158024 1.086972 2.385618 11 H 4.184174 3.363843 2.153062 1.084179 2.480678 12 H 3.727485 3.461693 3.195215 2.264820 1.085065 13 H 3.543380 3.548424 2.879915 2.355518 1.083890 14 H 2.355340 2.880046 3.548576 3.543686 2.149445 15 H 2.264628 3.195203 3.461661 3.727666 2.147666 16 H 2.732781 2.174095 1.087286 2.154780 3.114884 6 7 8 9 10 6 C 0.000000 7 H 3.114947 0.000000 8 H 2.385403 3.115710 0.000000 9 H 2.480436 2.511473 1.807643 0.000000 10 H 3.238580 2.582947 4.315887 4.396598 0.000000 11 H 3.656937 3.798824 4.396711 5.151329 1.807632 12 H 2.147747 3.675125 4.205241 4.308331 2.157550 13 H 2.149434 4.231906 3.526199 4.372093 3.004140 14 H 1.083894 3.085514 3.003996 2.368868 3.526446 15 H 1.085083 3.918295 2.157320 2.645466 4.205367 16 H 3.395725 3.097024 2.582986 3.798853 3.115732 11 12 13 14 15 11 H 0.000000 12 H 2.645536 0.000000 13 H 2.369079 1.823078 0.000000 14 H 4.372333 2.445861 3.069402 0.000000 15 H 4.308473 3.020487 2.445715 1.823136 0.000000 16 H 2.511512 3.918215 3.085277 4.231963 3.674963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 -1.630452 -0.419157 -0.142616 2 6 0 -0.593080 -1.169171 0.383723 3 6 0 0.593896 -1.168758 -0.383796 4 6 0 1.630813 -0.418261 0.142671 5 6 0 0.702458 1.371437 -0.044212 6 6 0 -0.703486 1.370937 0.044233 7 1 0 -0.558934 -1.408088 1.443881 8 1 0 -1.782435 -0.342916 -1.216213 9 1 0 -2.540702 -0.252131 0.422189 10 1 0 1.782658 -0.341899 1.216272 11 1 0 2.540974 -0.250554 -0.422064 12 1 0 1.272255 1.715220 0.812824 13 1 0 1.161599 1.586069 -1.002304 14 1 0 -1.162795 1.585363 1.002295 15 1 0 -1.273396 1.714328 -0.812907 16 1 0 0.559887 -1.407556 -1.443989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4975119 4.0386761 2.4347909 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.081108124644 -0.792092806861 -0.269505321517 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 -1.120758598931 -2.209413606768 0.725130480425 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 1.122300399760 -2.208631794566 -0.725269410326 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.081789596514 -0.790397826901 0.269608715757 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 1.327453580680 2.591640037818 -0.083548334884 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.329396813605 2.590696281863 0.083588833998 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.056231303738 -2.660900710890 2.728540377748 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 -3.368314873615 -0.648017270938 -2.298309480217 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 -4.801231060383 -0.476459250419 0.797822098331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.368735938069 -0.646096087419 2.298421563845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 4.801744576884 -0.473478146913 -0.797585283152 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 2.404214384027 3.241296649214 1.536014208628 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 31 - 31 2.195103857043 2.997235618163 -1.894080328394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.197364718777 2.995902042671 1.894063362394 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 33 - 33 -2.406370165440 3.239610982943 -1.536172015131 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 34 - 34 1.058033127280 -2.659895533920 -2.728744284768 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5615684292 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene TS.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=895124. 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) = 0.137331336928 A.U. after 2 cycles NFock= 1 Conv=0.16D-09 -V/T= 1.0065 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.96D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.61D-02 Max=2.38D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.70D-03 Max=5.64D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.07D-03 Max=9.40D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.89D-04 Max=1.10D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.13D-05 Max=1.65D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.77D-06 Max=1.47D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.32D-07 Max=1.98D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.64D-08 Max=3.24D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.52D-09 Max=7.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 56.58 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) Virtual (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 -- -1.06325 -0.94201 -0.94174 -0.77455 -0.74865 Alpha occ. eigenvalues -- -0.70003 -0.57492 -0.57102 -0.55918 -0.52771 Alpha occ. eigenvalues -- -0.49494 -0.47148 -0.45003 -0.43399 -0.42510 Alpha occ. eigenvalues -- -0.34420 -0.29873 Alpha virt. eigenvalues -- 0.01955 0.03341 0.09247 0.18114 0.20256 Alpha virt. eigenvalues -- 0.20543 0.21205 0.21274 0.21584 0.22343 Alpha virt. eigenvalues -- 0.23116 0.23444 0.23527 0.24026 0.24315 Alpha virt. eigenvalues -- 0.24578 0.24871 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06325 -0.94201 -0.94174 -0.77455 -0.74865 1 1 C 1S 0.33871 -0.47847 -0.10443 0.38978 -0.04104 2 1PX 0.11876 -0.02197 -0.05450 -0.19829 -0.05745 3 1PY -0.03203 0.03171 0.11673 0.06011 0.17482 4 1PZ 0.02763 -0.03427 -0.02223 -0.03371 -0.10729 5 2 C 1S 0.43514 -0.23706 -0.29996 -0.25321 -0.24569 6 1PX 0.04661 0.22436 -0.04476 -0.24691 0.12313 7 1PY 0.08787 -0.07993 0.01361 0.10002 0.00960 8 1PZ -0.08429 0.02729 0.04865 0.01900 -0.10725 9 3 C 1S 0.43515 0.26284 -0.27768 -0.25309 0.24583 10 1PX -0.04666 0.21944 0.06452 0.24695 0.12296 11 1PY 0.08782 0.07854 0.02071 0.10017 -0.00959 12 1PZ 0.08430 0.03153 -0.04604 -0.01900 -0.10724 13 4 C 1S 0.33867 0.48587 -0.06148 0.38987 0.04078 14 1PX -0.11875 -0.02673 0.05227 0.19824 -0.05747 15 1PY -0.03211 -0.04198 0.11344 0.06013 -0.17484 16 1PZ -0.02765 -0.03612 0.01910 0.03369 -0.10733 17 5 C 1S 0.27034 0.11566 0.51496 -0.10572 -0.37185 18 1PX -0.05292 0.10451 -0.13377 0.11822 -0.24631 19 1PY -0.05203 -0.04320 0.06094 -0.06593 -0.05058 20 1PZ 0.00579 0.00264 0.00952 0.00707 -0.01583 21 6 C 1S 0.27037 -0.16098 0.50263 -0.10544 0.37189 22 1PX 0.05294 0.09219 0.14249 -0.11836 -0.24627 23 1PY -0.05201 0.03770 0.06465 -0.06600 0.05045 24 1PZ -0.00580 0.00348 -0.00926 -0.00706 -0.01583 25 7 H 1S 0.15643 -0.08182 -0.11582 -0.12148 -0.17473 26 8 H 1S 0.14129 -0.20315 -0.02490 0.21942 0.06291 27 9 H 1S 0.11879 -0.22127 -0.02022 0.27430 -0.00158 28 10 H 1S 0.14127 0.20456 -0.00674 0.21943 -0.06307 29 11 H 1S 0.11877 0.22219 -0.00046 0.27434 0.00139 30 12 H 1S 0.11379 0.08268 0.22116 -0.01230 -0.27361 31 13 H 1S 0.11367 0.07565 0.21519 -0.02653 -0.23386 32 14 H 1S 0.11368 -0.09448 0.20760 -0.02635 0.23387 33 15 H 1S 0.11382 -0.10201 0.21294 -0.01211 0.27359 34 16 H 1S 0.15643 0.09181 -0.10807 -0.12142 0.17481 6 7 8 9 10 O O O O O Eigenvalues -- -0.70003 -0.57492 -0.57102 -0.55918 -0.52771 1 1 C 1S -0.17645 0.05385 0.02531 -0.05528 0.04935 2 1PX 0.08741 -0.14668 0.10779 0.40494 0.26456 3 1PY 0.00643 0.03433 0.06759 -0.19791 -0.04431 4 1PZ 0.21990 0.08465 -0.39864 -0.03681 0.15041 5 2 C 1S 0.23722 -0.10639 -0.05572 0.09305 -0.06419 6 1PX 0.01550 0.03038 0.24391 -0.21014 -0.19100 7 1PY -0.02456 0.01894 0.04873 0.08370 0.32048 8 1PZ 0.30920 -0.04646 -0.29212 -0.28187 -0.08127 9 3 C 1S -0.23719 0.10661 -0.05527 -0.09304 -0.06416 10 1PX 0.01542 0.03136 -0.24381 -0.21011 0.19084 11 1PY 0.02451 -0.01909 0.04847 -0.08378 0.32058 12 1PZ 0.30922 -0.04759 0.29193 -0.28188 0.08134 13 4 C 1S 0.17638 -0.05394 0.02509 0.05528 0.04933 14 1PX 0.08736 -0.14624 -0.10846 0.40484 -0.26456 15 1PY -0.00638 -0.03469 0.06735 0.19818 -0.04449 16 1PZ 0.21991 0.08300 0.39900 -0.03676 -0.15041 17 5 C 1S -0.20599 0.03006 -0.01646 -0.06734 0.01682 18 1PX -0.12313 0.04560 -0.01568 -0.02183 -0.32752 19 1PY -0.03992 0.02473 -0.06238 -0.00848 -0.22469 20 1PZ 0.11195 0.50361 0.09150 0.13251 -0.03353 21 6 C 1S 0.20603 -0.02998 -0.01659 0.06735 0.01681 22 1PX -0.12309 0.04546 0.01592 -0.02169 0.32769 23 1PY 0.03988 -0.02443 -0.06248 0.00844 -0.22448 24 1PZ 0.11196 0.50401 -0.08948 0.13250 0.03353 25 7 H 1S 0.29820 -0.08455 -0.21926 -0.15406 -0.15409 26 8 H 1S -0.22407 -0.02688 0.26616 -0.05489 -0.11901 27 9 H 1S -0.05759 0.15120 -0.18392 -0.29985 -0.09000 28 10 H 1S 0.22404 0.02579 0.26628 0.05491 -0.11900 29 11 H 1S 0.05754 -0.15045 -0.18454 0.29987 -0.09004 30 12 H 1S -0.08358 0.30287 0.03430 0.03493 -0.19331 31 13 H 1S -0.19745 -0.26946 -0.08610 -0.11242 -0.10253 32 14 H 1S 0.19746 0.26985 -0.08503 0.11237 -0.10256 33 15 H 1S 0.08356 -0.30300 0.03308 -0.03499 -0.19331 34 16 H 1S -0.29819 0.08539 -0.21890 0.15407 -0.15410 11 12 13 14 15 O O O O O Eigenvalues -- -0.49494 -0.47148 -0.45003 -0.43399 -0.42510 1 1 C 1S 0.01830 0.00140 -0.01697 -0.04110 -0.00134 2 1PX -0.21297 -0.05234 -0.20331 0.04400 0.12153 3 1PY -0.10014 -0.03478 0.22042 0.35078 -0.01399 4 1PZ -0.13684 0.45399 0.09890 -0.01844 -0.25247 5 2 C 1S 0.01343 -0.07207 0.00292 -0.03378 -0.03448 6 1PX -0.01051 -0.10388 0.35588 0.11923 -0.15617 7 1PY -0.24561 0.09675 -0.01474 0.11710 -0.03172 8 1PZ 0.10412 -0.18591 -0.11580 0.31254 0.23005 9 3 C 1S 0.01347 0.07206 0.00290 -0.03377 -0.03449 10 1PX 0.01070 -0.10399 -0.35580 -0.11925 0.15621 11 1PY -0.24557 -0.09678 -0.01490 0.11706 -0.03156 12 1PZ -0.10412 -0.18596 0.11591 -0.31248 -0.23002 13 4 C 1S 0.01829 -0.00141 -0.01699 -0.04113 -0.00133 14 1PX 0.21289 -0.05229 0.20320 -0.04416 -0.12152 15 1PY -0.10003 0.03486 0.22049 0.35064 -0.01408 16 1PZ 0.13685 0.45398 -0.09911 0.01846 0.25237 17 5 C 1S 0.03065 -0.00630 0.01192 0.01132 0.00454 18 1PX -0.50010 -0.01542 -0.08574 0.05298 0.03269 19 1PY 0.02254 -0.01056 -0.18520 -0.33956 -0.07776 20 1PZ 0.09569 -0.14213 -0.28083 0.20591 -0.34206 21 6 C 1S 0.03061 0.00630 0.01189 0.01132 0.00454 22 1PX 0.50011 -0.01539 0.08588 -0.05273 -0.03265 23 1PY 0.02290 0.01043 -0.18516 -0.33970 -0.07776 24 1PZ -0.09562 -0.14192 0.28087 -0.20586 0.34210 25 7 H 1S 0.13016 -0.19676 -0.07820 0.21780 0.18019 26 8 H 1S 0.12736 -0.33603 -0.06633 0.02777 0.19114 27 9 H 1S 0.07189 0.21368 0.20427 -0.02062 -0.19599 28 10 H 1S 0.12734 0.33603 -0.06651 0.02778 0.19107 29 11 H 1S 0.07180 -0.21360 0.20438 -0.02059 -0.19594 30 12 H 1S -0.11509 -0.08033 -0.24920 0.09037 -0.21859 31 13 H 1S -0.20459 0.07580 0.15703 -0.16986 0.24997 32 14 H 1S -0.20457 -0.07568 0.15701 -0.16988 0.24998 33 15 H 1S -0.11511 0.08017 -0.24925 0.09032 -0.21862 34 16 H 1S 0.13015 0.19679 -0.07831 0.21777 0.18016 16 17 18 19 20 O O V V V Eigenvalues -- -0.34420 -0.29873 0.01955 0.03341 0.09247 1 1 C 1S -0.09451 0.00598 0.05084 0.12334 0.02143 2 1PX -0.28077 -0.03117 0.03021 0.25407 0.12788 3 1PY -0.44330 0.08049 -0.11123 0.48094 0.42056 4 1PZ -0.07852 -0.03554 0.00793 0.08672 0.03047 5 2 C 1S 0.03566 -0.01304 -0.05506 0.02264 0.07832 6 1PX -0.12102 0.18109 0.13664 -0.13141 -0.12466 7 1PY -0.28613 0.43917 0.48244 -0.27282 -0.24906 8 1PZ -0.07780 0.16663 0.14604 -0.07669 -0.12504 9 3 C 1S -0.03567 -0.01299 0.05500 0.02280 -0.07830 10 1PX -0.12137 -0.18123 0.13663 0.13194 -0.12475 11 1PY 0.28648 0.43880 -0.48179 -0.27394 0.24892 12 1PZ -0.07794 -0.16648 0.14580 0.07703 -0.12498 13 4 C 1S 0.09448 0.00588 -0.05110 0.12319 -0.02133 14 1PX -0.28104 0.03131 0.03068 -0.25437 0.12801 15 1PY 0.44333 0.08020 0.11024 0.48126 -0.42021 16 1PZ -0.07849 0.03559 0.00812 -0.08671 0.03041 17 5 C 1S -0.02005 -0.09466 0.07433 -0.05382 0.10792 18 1PX -0.00932 -0.12254 0.08544 -0.07554 0.08129 19 1PY -0.29389 0.44822 -0.43178 0.25501 -0.43000 20 1PZ 0.00896 -0.03901 0.01926 -0.01935 0.03073 21 6 C 1S 0.01998 -0.09469 -0.07422 -0.05395 -0.10798 22 1PX -0.00944 0.12224 0.08496 0.07552 0.08104 23 1PY 0.29415 0.44802 0.43123 0.25575 0.43025 24 1PZ 0.00895 0.03899 0.01920 0.01937 0.03072 25 7 H 1S 0.01225 0.07444 -0.02533 -0.03086 0.02901 26 8 H 1S 0.01388 0.06376 0.06324 -0.00352 -0.00458 27 9 H 1S 0.05610 0.03176 -0.00946 -0.02312 0.02975 28 10 H 1S -0.01382 0.06373 -0.06320 -0.00365 0.00458 29 11 H 1S -0.05606 0.03180 0.00952 -0.02309 -0.02976 30 12 H 1S -0.09528 -0.03056 -0.06262 -0.07164 -0.01487 31 13 H 1S -0.07679 -0.00295 -0.02674 -0.04335 -0.00774 32 14 H 1S 0.07679 -0.00300 0.02685 -0.04333 0.00770 33 15 H 1S 0.09528 -0.03064 0.06279 -0.07154 0.01480 34 16 H 1S -0.01218 0.07445 0.02540 -0.03080 -0.02901 21 22 23 24 25 V V V V V Eigenvalues -- 0.18114 0.20256 0.20543 0.21205 0.21274 1 1 C 1S 0.08864 0.09732 -0.05871 0.09384 -0.05133 2 1PX 0.26055 0.14349 0.00173 0.30874 -0.05184 3 1PY -0.13988 -0.08930 0.01797 -0.21222 0.02363 4 1PZ -0.02610 0.32396 0.00549 0.27150 -0.01687 5 2 C 1S 0.11189 -0.06493 0.00192 -0.19955 0.08803 6 1PX 0.51938 0.09179 -0.05197 0.29838 0.03275 7 1PY -0.14261 -0.24830 0.00046 -0.16632 0.04308 8 1PZ -0.19401 0.29038 0.01171 0.21782 -0.08894 9 3 C 1S -0.11190 0.06483 -0.00200 -0.19952 -0.08768 10 1PX 0.51927 0.09154 -0.05208 -0.29835 0.03311 11 1PY 0.14292 0.24825 -0.00056 -0.16655 -0.04288 12 1PZ -0.19400 0.29040 0.01163 -0.21801 -0.08881 13 4 C 1S -0.08864 -0.09728 0.05871 0.09388 0.05116 14 1PX 0.26044 0.14329 0.00159 -0.30866 -0.05129 15 1PY 0.14002 0.08929 -0.01803 -0.21242 -0.02338 16 1PZ -0.02610 0.32391 0.00539 -0.27162 -0.01700 17 5 C 1S -0.01448 0.01546 -0.22210 -0.01393 0.01583 18 1PX 0.04210 0.00425 0.62252 -0.00739 0.01237 19 1PY -0.02428 -0.01805 0.09604 0.00993 0.05723 20 1PZ -0.02040 0.06287 -0.03796 -0.00573 0.42664 21 6 C 1S 0.01447 -0.01548 0.22199 -0.01404 -0.01589 22 1PX 0.04209 0.00424 0.62266 0.00714 0.01244 23 1PY 0.02431 0.01807 -0.09564 0.00993 -0.05725 24 1PZ -0.02041 0.06288 -0.03786 0.00608 0.42674 25 7 H 1S 0.06148 -0.30809 -0.01279 -0.10409 0.02451 26 8 H 1S -0.07024 0.27788 0.04349 0.23995 0.00135 27 9 H 1S 0.22693 -0.12564 0.04590 0.06276 0.01102 28 10 H 1S 0.07027 -0.27784 -0.04338 0.24004 -0.00117 29 11 H 1S -0.22693 0.12568 -0.04581 0.06276 -0.01142 30 12 H 1S 0.00734 -0.05879 -0.14822 0.01625 -0.38842 31 13 H 1S -0.02297 0.05067 -0.14021 0.00155 0.37138 32 14 H 1S 0.02298 -0.05068 0.14025 0.00121 -0.37138 33 15 H 1S -0.00733 0.05881 0.14837 0.01650 0.38856 34 16 H 1S -0.06150 0.30812 0.01276 -0.10430 -0.02462 26 27 28 29 30 V V V V V Eigenvalues -- 0.21584 0.22343 0.23116 0.23444 0.23527 1 1 C 1S 0.07409 0.30898 0.39322 0.17864 0.18742 2 1PX 0.27461 0.09434 -0.14649 -0.31996 -0.03373 3 1PY -0.08970 -0.08574 -0.04817 0.06753 0.01657 4 1PZ -0.31247 0.03097 0.04601 0.17707 -0.25002 5 2 C 1S -0.18324 -0.44981 -0.13973 0.19959 0.13098 6 1PX 0.07824 -0.04402 0.15659 0.21462 0.00495 7 1PY -0.03045 -0.10310 -0.03943 0.02125 -0.05438 8 1PZ -0.05404 0.01210 0.00029 -0.21192 0.21708 9 3 C 1S -0.18341 0.44990 -0.13986 -0.19959 -0.13085 10 1PX -0.07821 -0.04402 -0.15652 0.21466 0.00505 11 1PY -0.03058 0.10309 -0.03949 -0.02108 0.05439 12 1PZ 0.05396 0.01209 -0.00019 -0.21193 0.21709 13 4 C 1S 0.07419 -0.30901 0.39303 -0.17874 -0.18781 14 1PX -0.27464 0.09431 0.14641 -0.32001 -0.03381 15 1PY -0.08992 0.08580 -0.04805 -0.06777 -0.01657 16 1PZ 0.31232 0.03114 -0.04618 0.17708 -0.25009 17 5 C 1S 0.01900 -0.06736 0.13348 -0.06326 -0.25079 18 1PX 0.02107 0.05741 0.09239 0.05470 0.04000 19 1PY 0.02333 -0.04121 0.05498 -0.02173 -0.09061 20 1PZ 0.05239 0.05915 0.02552 -0.04315 0.03146 21 6 C 1S 0.01900 0.06737 0.13380 0.06326 0.25075 22 1PX -0.02109 0.05737 -0.09225 0.05470 0.03997 23 1PY 0.02326 0.04128 0.05502 0.02177 0.09063 24 1PZ -0.05192 0.05915 -0.02548 -0.04311 0.03146 25 7 H 1S 0.19315 0.31464 0.10735 0.03561 -0.29374 26 8 H 1S -0.32915 -0.17018 -0.23261 0.00421 -0.33583 27 9 H 1S 0.34078 -0.15274 -0.38090 -0.42986 -0.01702 28 10 H 1S -0.32907 0.17007 -0.23234 -0.00416 0.33617 29 11 H 1S 0.34069 0.15282 -0.38080 0.43000 0.01733 30 12 H 1S -0.06150 -0.02514 -0.15091 0.05270 0.14676 31 13 H 1S 0.01741 0.08517 -0.10221 -0.01589 0.19737 32 14 H 1S 0.01699 -0.08518 -0.10243 0.01586 -0.19734 33 15 H 1S -0.06110 0.02513 -0.15102 -0.05267 -0.14673 34 16 H 1S 0.19319 -0.31471 0.10754 -0.03562 0.29363 31 32 33 34 V V V V Eigenvalues -- 0.24026 0.24315 0.24578 0.24871 1 1 C 1S -0.17418 0.09648 0.07164 -0.15001 2 1PX 0.02530 -0.00124 -0.02867 0.00980 3 1PY -0.01581 0.00694 0.01585 -0.00914 4 1PZ 0.12832 0.02100 0.05515 0.19413 5 2 C 1S -0.03614 -0.11461 -0.06782 -0.20471 6 1PX -0.02346 0.03389 0.02224 -0.03380 7 1PY 0.04444 -0.01080 -0.00802 0.06172 8 1PZ -0.10297 -0.10639 -0.06735 -0.35168 9 3 C 1S 0.03629 -0.11456 -0.06779 -0.20460 10 1PX -0.02336 -0.03391 -0.02224 0.03375 11 1PY -0.04441 -0.01087 -0.00806 0.06170 12 1PZ -0.10309 0.10632 0.06727 0.35165 13 4 C 1S 0.17397 0.09657 0.07169 -0.15005 14 1PX 0.02524 0.00126 0.02865 -0.00976 15 1PY 0.01581 0.00696 0.01587 -0.00913 16 1PZ 0.12838 -0.02095 -0.05506 -0.19412 17 5 C 1S -0.39431 -0.21133 -0.26561 0.09629 18 1PX -0.01796 -0.17513 -0.17115 0.07443 19 1PY -0.10957 -0.07131 -0.05445 0.02719 20 1PZ 0.00566 -0.35017 0.33820 0.02819 21 6 C 1S 0.39469 -0.21096 -0.26529 0.09623 22 1PX -0.01831 0.17501 0.17116 -0.07441 23 1PY 0.10967 -0.07102 -0.05427 0.02711 24 1PZ 0.00557 0.35014 -0.33819 -0.02820 25 7 H 1S 0.12504 0.16239 0.09482 0.41477 26 8 H 1S 0.23979 -0.06714 -0.01468 0.24477 27 9 H 1S 0.08377 -0.07424 -0.10193 0.01460 28 10 H 1S -0.23967 -0.06726 -0.01480 0.24480 29 11 H 1S -0.08357 -0.07431 -0.10193 0.01461 30 12 H 1S 0.30893 0.47063 0.02450 -0.12298 31 13 H 1S 0.30672 -0.06234 0.49388 -0.07456 32 14 H 1S -0.30703 -0.06264 0.49363 -0.07450 33 15 H 1S -0.30938 0.47021 0.02423 -0.12291 34 16 H 1S -0.12522 0.16227 0.09473 0.41465 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11925 2 1PX -0.04913 1.04171 3 1PY 0.02315 -0.01570 0.96561 4 1PZ -0.02156 -0.03250 0.00273 1.11923 5 2 C 1S 0.28860 0.34725 -0.32504 0.17346 1.10528 6 1PX -0.35894 -0.23515 0.54020 -0.18553 -0.00916 7 1PY 0.28749 0.45652 0.39727 0.22228 -0.05405 8 1PZ -0.17790 -0.14938 0.31301 0.02285 0.05676 9 3 C 1S -0.00984 -0.00473 0.01918 0.01555 0.28235 10 1PX -0.00267 -0.01015 -0.02105 0.00557 -0.39808 11 1PY 0.02435 0.03383 -0.02782 -0.02282 -0.05518 12 1PZ 0.00103 -0.02337 0.00502 0.00356 0.27020 13 4 C 1S -0.00330 -0.02866 -0.09109 -0.01039 -0.00984 14 1PX 0.02873 0.07254 0.13868 0.02201 0.00472 15 1PY -0.09109 -0.13857 -0.11485 -0.03932 0.01919 16 1PZ 0.01039 0.02198 0.03933 0.00780 -0.01555 17 5 C 1S -0.00038 -0.00434 -0.00023 0.00409 -0.00746 18 1PX 0.00252 0.02454 0.03220 0.00752 0.00240 19 1PY 0.03458 0.01654 0.01648 -0.00424 0.00360 20 1PZ 0.00208 0.00105 0.00297 0.00005 -0.00026 21 6 C 1S 0.03182 0.09853 0.15089 0.03038 -0.00010 22 1PX -0.04728 -0.06859 -0.15065 -0.03049 -0.00001 23 1PY -0.19832 -0.28940 -0.47429 -0.07930 0.00382 24 1PZ -0.00929 -0.01947 -0.04223 -0.00649 -0.00413 25 7 H 1S -0.00846 -0.00661 0.02710 -0.01426 0.57000 26 8 H 1S 0.54649 -0.08535 0.06487 -0.80985 0.00273 27 9 H 1S 0.55026 -0.67198 0.12468 0.44978 -0.01055 28 10 H 1S 0.00541 0.00633 -0.00541 0.00083 -0.01661 29 11 H 1S 0.00207 0.00790 0.03102 0.00344 0.04991 30 12 H 1S 0.02037 0.03453 0.04797 0.01022 0.00122 31 13 H 1S 0.01195 0.02276 0.03007 0.00532 0.00115 32 14 H 1S 0.00257 -0.00003 0.00869 0.00285 0.00355 33 15 H 1S 0.00195 0.00688 0.03354 -0.00131 0.01057 34 16 H 1S -0.00443 0.01280 0.03844 0.00318 -0.00903 6 7 8 9 10 6 1PX 0.99106 7 1PY 0.03136 0.99360 8 1PZ 0.01388 0.00497 1.06892 9 3 C 1S 0.39811 -0.05489 -0.27020 1.10527 10 1PX -0.44983 -0.06840 0.32474 0.00918 0.99108 11 1PY 0.06776 0.57078 0.12970 -0.05402 -0.03134 12 1PZ 0.32482 -0.12940 -0.14780 -0.05677 0.01386 13 4 C 1S 0.00265 0.02435 -0.00103 0.28862 0.35880 14 1PX -0.01014 -0.03382 -0.02337 -0.34706 -0.23454 15 1PY 0.02106 -0.02781 -0.00503 -0.32521 -0.54055 16 1PZ 0.00556 0.02282 0.00356 -0.17351 -0.18546 17 5 C 1S -0.01808 -0.06203 -0.01203 -0.00011 0.01798 18 1PX -0.02652 -0.06482 -0.01652 0.00001 0.02000 19 1PY 0.09633 0.31627 0.07002 0.00381 -0.00266 20 1PZ -0.00342 -0.01054 -0.00176 0.00413 0.01082 21 6 C 1S -0.01797 -0.02426 -0.01427 -0.00746 0.01811 22 1PX 0.01999 0.03707 0.01182 -0.00239 -0.02648 23 1PY 0.00268 -0.03030 -0.00187 0.00361 -0.09648 24 1PZ 0.01081 0.01545 0.00606 0.00026 -0.00342 25 7 H 1S 0.02809 -0.15577 0.78334 -0.00903 0.02207 26 8 H 1S 0.00774 -0.03100 0.00745 -0.01660 0.00397 27 9 H 1S 0.00954 -0.00330 0.00516 0.04991 -0.05638 28 10 H 1S -0.00400 0.04616 0.02317 0.00273 -0.00773 29 11 H 1S 0.05638 -0.00879 -0.03151 -0.01055 -0.00954 30 12 H 1S 0.00187 0.01701 0.00111 0.01056 0.02800 31 13 H 1S 0.00197 0.00676 0.00098 0.00355 0.01328 32 14 H 1S -0.01328 -0.03574 -0.01020 0.00115 -0.00197 33 15 H 1S -0.02798 -0.06421 -0.01676 0.00122 -0.00188 34 16 H 1S -0.02207 0.00089 0.01755 0.57000 -0.02799 11 12 13 14 15 11 1PY 0.99351 12 1PZ -0.00495 1.06891 13 4 C 1S 0.28763 0.17797 1.11925 14 1PX -0.45689 -0.14926 0.04912 1.04169 15 1PY 0.39685 -0.31306 0.02318 0.01575 0.96567 16 1PZ -0.22239 0.02279 0.02156 -0.03251 -0.00277 17 5 C 1S -0.02423 0.01426 0.03178 -0.09858 0.15075 18 1PX -0.03702 0.01181 0.04739 -0.06888 0.15088 19 1PY -0.03035 0.00187 -0.19821 0.28964 -0.47396 20 1PZ -0.01544 0.00606 0.00929 -0.01951 0.04223 21 6 C 1S -0.06201 0.01202 -0.00038 0.00434 -0.00022 22 1PX 0.06457 -0.01645 -0.00255 0.02457 -0.03220 23 1PY 0.31612 -0.06995 0.03457 -0.01656 0.01648 24 1PZ 0.01052 -0.00176 -0.00208 0.00105 -0.00297 25 7 H 1S 0.00090 -0.01755 -0.00444 -0.01282 0.03843 26 8 H 1S 0.04618 -0.02316 0.00541 -0.00633 -0.00540 27 9 H 1S -0.00882 0.03150 0.00207 -0.00792 0.03102 28 10 H 1S -0.03100 -0.00746 0.54650 0.08523 0.06493 29 11 H 1S -0.00330 -0.00517 0.55026 0.67191 0.12518 30 12 H 1S -0.06417 0.01674 0.00194 -0.00690 0.03352 31 13 H 1S -0.03571 0.01018 0.00257 0.00003 0.00868 32 14 H 1S 0.00676 -0.00098 0.01195 -0.02279 0.03007 33 15 H 1S 0.01701 -0.00110 0.02037 -0.03457 0.04796 34 16 H 1S -0.15569 -0.78335 -0.00846 0.00659 0.02711 16 17 18 19 20 16 1PZ 1.11923 17 5 C 1S -0.03037 1.12029 18 1PX -0.03054 0.05445 1.01633 19 1PY 0.07927 0.00540 0.01519 1.03077 20 1PZ -0.00649 -0.00447 0.00420 0.00284 1.12575 21 6 C 1S -0.00409 0.29719 -0.48028 -0.10942 0.03489 22 1PX 0.00752 0.48038 -0.66283 0.05470 0.04613 23 1PY 0.00424 -0.10906 -0.05562 0.65868 -0.02249 24 1PZ 0.00005 -0.03487 0.04609 0.02249 0.09198 25 7 H 1S -0.00317 -0.00257 -0.00624 0.00416 -0.00043 26 8 H 1S -0.00083 -0.00390 -0.01124 0.04010 -0.00081 27 9 H 1S -0.00344 0.00769 -0.01935 0.01188 -0.00154 28 10 H 1S 0.80986 -0.00082 0.00070 -0.01308 -0.00321 29 11 H 1S -0.44974 -0.00805 -0.00006 0.01639 0.00120 30 12 H 1S 0.00131 0.55250 0.41505 0.23096 0.65750 31 13 H 1S -0.00285 0.55209 0.32983 0.14616 -0.73246 32 14 H 1S -0.00532 -0.00777 0.00984 0.01671 -0.01109 33 15 H 1S -0.01023 -0.01114 0.00734 0.03315 0.00528 34 16 H 1S 0.01427 -0.00397 -0.00696 0.01162 -0.00330 21 22 23 24 25 21 6 C 1S 1.12028 22 1PX -0.05446 1.01636 23 1PY 0.00538 -0.01520 1.03074 24 1PZ 0.00447 0.00420 -0.00283 1.12574 25 7 H 1S -0.00397 0.00695 0.01160 0.00330 0.85772 26 8 H 1S -0.00082 -0.00068 -0.01307 0.00321 0.08228 27 9 H 1S -0.00805 0.00004 0.01638 -0.00121 -0.01800 28 10 H 1S -0.00390 0.01120 0.04008 0.00081 0.01467 29 11 H 1S 0.00768 0.01933 0.01188 0.00154 0.00436 30 12 H 1S -0.01115 -0.00738 0.03313 -0.00529 -0.00352 31 13 H 1S -0.00778 -0.00985 0.01669 0.01109 -0.00056 32 14 H 1S 0.55210 -0.32995 0.14603 0.73243 0.00351 33 15 H 1S 0.55249 -0.41515 0.23069 -0.65755 0.00302 34 16 H 1S -0.00257 0.00624 0.00416 0.00043 0.07035 26 27 28 29 30 26 8 H 1S 0.85601 27 9 H 1S -0.00408 0.86458 28 10 H 1S 0.00551 -0.00236 0.85601 29 11 H 1S -0.00236 0.00846 -0.00408 0.86458 30 12 H 1S 0.00198 -0.00530 0.00847 0.00502 0.85991 31 13 H 1S 0.00320 -0.00284 0.00764 0.00628 -0.01067 32 14 H 1S 0.00764 0.00627 0.00320 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0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99106 7 1PY 0.00000 0.99360 8 1PZ 0.00000 0.00000 1.06892 9 3 C 1S 0.00000 0.00000 0.00000 1.10527 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99108 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99351 12 1PZ 0.00000 1.06891 13 4 C 1S 0.00000 0.00000 1.11925 14 1PX 0.00000 0.00000 0.00000 1.04169 15 1PY 0.00000 0.00000 0.00000 0.00000 0.96567 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11923 17 5 C 1S 0.00000 1.12029 18 1PX 0.00000 0.00000 1.01633 19 1PY 0.00000 0.00000 0.00000 1.03077 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12575 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12028 22 1PX 0.00000 1.01636 23 1PY 0.00000 0.00000 1.03074 24 1PZ 0.00000 0.00000 0.00000 1.12574 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85772 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85601 27 9 H 1S 0.00000 0.86458 28 10 H 1S 0.00000 0.00000 0.85601 29 11 H 1S 0.00000 0.00000 0.00000 0.86458 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85991 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86402 32 14 H 1S 0.00000 0.86401 33 15 H 1S 0.00000 0.00000 0.85991 34 16 H 1S 0.00000 0.00000 0.00000 0.85772 Gross orbital populations: 1 1 1 C 1S 1.11925 2 1PX 1.04171 3 1PY 0.96561 4 1PZ 1.11923 5 2 C 1S 1.10528 6 1PX 0.99106 7 1PY 0.99360 8 1PZ 1.06892 9 3 C 1S 1.10527 10 1PX 0.99108 11 1PY 0.99351 12 1PZ 1.06891 13 4 C 1S 1.11925 14 1PX 1.04169 15 1PY 0.96567 16 1PZ 1.11923 17 5 C 1S 1.12029 18 1PX 1.01633 19 1PY 1.03077 20 1PZ 1.12575 21 6 C 1S 1.12028 22 1PX 1.01636 23 1PY 1.03074 24 1PZ 1.12574 25 7 H 1S 0.85772 26 8 H 1S 0.85601 27 9 H 1S 0.86458 28 10 H 1S 0.85601 29 11 H 1S 0.86458 30 12 H 1S 0.85991 31 13 H 1S 0.86402 32 14 H 1S 0.86401 33 15 H 1S 0.85991 34 16 H 1S 0.85772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245799 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158858 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158768 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245845 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.293138 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.293117 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857720 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856015 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864580 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856006 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.864575 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859911 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 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.864022 0.000000 0.000000 0.000000 14 H 0.000000 0.864015 0.000000 0.000000 15 H 0.000000 0.000000 0.859907 0.000000 16 H 0.000000 0.000000 0.000000 0.857724 Mulliken charges: 1 1 C -0.245799 2 C -0.158858 3 C -0.158768 4 C -0.245845 5 C -0.293138 6 C -0.293117 7 H 0.142280 8 H 0.143985 9 H 0.135420 10 H 0.143994 11 H 0.135425 12 H 0.140089 13 H 0.135978 14 H 0.135985 15 H 0.140093 16 H 0.142276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033606 2 C -0.016578 3 C -0.016492 4 C 0.033574 5 C -0.017071 6 C -0.017039 APT charges: 1 1 C -0.130315 2 C -0.240797 3 C -0.240548 4 C -0.130428 5 C -0.336830 6 C -0.336926 7 H 0.158240 8 H 0.140519 9 H 0.127511 10 H 0.140538 11 H 0.127499 12 H 0.142841 13 H 0.138774 14 H 0.138789 15 H 0.142847 16 H 0.158201 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.137715 2 C -0.082556 3 C -0.082346 4 C 0.137609 5 C -0.055215 6 C -0.055290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.7605 Z= -0.0001 Tot= 0.7605 N-N= 1.445615684292D+02 E-N=-2.471857268009D+02 KE=-2.101968037807D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063246 -1.080820 2 O -0.942013 -0.955690 3 O -0.941744 -0.966031 4 O -0.774553 -0.787761 5 O -0.748646 -0.773603 6 O -0.700034 -0.722472 7 O -0.574921 -0.588503 8 O -0.571023 -0.564714 9 O -0.559177 -0.540381 10 O -0.527713 -0.509087 11 O -0.494935 -0.476191 12 O -0.471482 -0.489399 13 O -0.450031 -0.450248 14 O -0.433987 -0.440352 15 O -0.425101 -0.454493 16 O -0.344200 -0.377454 17 O -0.298726 -0.332641 18 V 0.019553 -0.265656 19 V 0.033411 -0.250817 20 V 0.092474 -0.224006 21 V 0.181144 -0.164807 22 V 0.202559 -0.200823 23 V 0.205425 -0.157778 24 V 0.212051 -0.154391 25 V 0.212742 -0.233283 26 V 0.215842 -0.223711 27 V 0.223428 -0.242204 28 V 0.231158 -0.235874 29 V 0.234440 -0.189538 30 V 0.235271 -0.227685 31 V 0.240260 -0.244020 32 V 0.243151 -0.214043 33 V 0.245778 -0.216863 34 V 0.248712 -0.207120 Total kinetic energy from orbitals=-2.101968037807D+01 Exact polarizability: 67.854 0.004 62.224 -1.823 -0.006 39.667 Approx polarizability: 59.645 0.005 52.233 -0.695 -0.002 27.226 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 ----1064.0918 -1.8629 -0.4039 -0.1431 0.8608 3.1496 Low frequencies --- 4.3628 146.7868 165.4196 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.8610552 5.4562439 4.8994502 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 -- -1064.0918 146.7868 165.4196 Red. masses -- 6.1530 1.8629 6.3513 Frc consts -- 4.1048 0.0236 0.1024 IR Inten -- 48.5547 0.1574 2.0440 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.30 -0.01 -0.02 -0.02 0.08 0.21 0.33 0.00 2 6 0.11 -0.04 -0.01 0.02 0.01 0.03 0.07 0.06 0.02 3 6 -0.11 -0.04 0.01 -0.02 0.01 -0.03 0.07 -0.06 0.02 4 6 -0.08 0.30 0.01 0.02 -0.02 -0.08 0.21 -0.33 0.00 5 6 0.18 -0.30 0.02 0.01 0.00 0.17 -0.27 0.08 -0.02 6 6 -0.18 -0.30 -0.02 -0.01 0.00 -0.17 -0.27 -0.08 -0.02 7 1 0.06 0.17 0.04 0.09 0.05 0.04 0.00 0.01 0.00 8 1 -0.11 -0.18 -0.03 -0.13 -0.09 0.09 0.19 0.12 -0.03 9 1 0.03 0.01 0.00 0.03 0.01 0.15 0.13 0.22 -0.07 10 1 0.11 -0.18 0.03 0.13 -0.09 -0.09 0.19 -0.12 -0.03 11 1 -0.03 0.01 0.00 -0.03 0.01 -0.15 0.13 -0.22 -0.07 12 1 -0.12 0.36 -0.04 -0.21 -0.13 0.37 -0.22 -0.21 0.03 13 1 -0.06 0.18 0.00 0.25 0.16 0.32 -0.20 -0.06 0.01 14 1 0.06 0.18 0.00 -0.25 0.16 -0.32 -0.20 0.06 0.01 15 1 0.12 0.36 0.04 0.21 -0.13 -0.37 -0.22 0.21 0.03 16 1 -0.06 0.17 -0.04 -0.09 0.05 -0.04 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 247.9860 370.6749 404.5200 Red. masses -- 2.1432 3.5166 1.9347 Frc consts -- 0.0777 0.2847 0.1865 IR Inten -- 1.2871 0.5113 8.4623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.16 -0.19 -0.08 -0.05 -0.06 0.01 0.02 2 6 0.03 -0.08 -0.11 0.00 0.22 -0.01 0.08 0.15 -0.08 3 6 0.03 0.08 -0.11 0.00 0.22 0.01 0.08 -0.15 -0.08 4 6 -0.02 -0.04 0.16 0.19 -0.08 0.05 -0.06 -0.01 0.02 5 6 -0.01 -0.02 -0.07 0.01 -0.13 -0.03 -0.02 0.00 0.03 6 6 -0.01 0.02 -0.07 -0.01 -0.13 0.03 -0.02 0.00 0.03 7 1 0.09 -0.30 -0.15 0.06 0.42 0.04 0.24 0.52 0.02 8 1 -0.25 0.12 0.20 -0.28 -0.18 -0.04 -0.28 -0.09 0.05 9 1 0.10 -0.01 0.37 -0.17 -0.13 0.00 0.04 0.02 0.19 10 1 -0.25 -0.12 0.20 0.28 -0.18 0.04 -0.27 0.09 0.05 11 1 0.10 0.01 0.37 0.17 -0.13 0.00 0.04 -0.02 0.19 12 1 0.01 0.06 -0.12 0.03 -0.10 -0.06 -0.02 0.03 0.02 13 1 0.00 -0.16 -0.10 -0.05 -0.16 -0.06 -0.02 0.00 0.03 14 1 0.00 0.16 -0.10 0.05 -0.16 0.06 -0.02 0.00 0.03 15 1 0.01 -0.06 -0.12 -0.03 -0.10 0.06 -0.02 -0.03 0.02 16 1 0.09 0.30 -0.15 -0.06 0.42 -0.04 0.24 -0.52 0.02 7 8 9 A A A Frequencies -- 515.6858 516.3644 676.3294 Red. masses -- 3.6617 2.3518 1.1388 Frc consts -- 0.5737 0.3695 0.3069 IR Inten -- 16.9432 0.9689 16.8451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.01 0.13 -0.07 -0.04 0.00 0.01 -0.02 2 6 -0.05 -0.01 0.00 0.10 0.06 0.16 -0.01 0.00 -0.01 3 6 -0.05 0.01 0.00 -0.10 0.06 -0.16 -0.01 0.00 -0.01 4 6 -0.03 -0.05 0.01 -0.13 -0.07 0.04 0.00 -0.01 -0.02 5 6 0.09 0.33 -0.03 0.00 0.01 -0.01 0.00 0.03 0.06 6 6 0.09 -0.33 -0.03 0.00 0.02 0.01 0.00 -0.03 0.06 7 1 -0.06 -0.01 0.00 0.27 0.25 0.18 -0.02 0.01 -0.01 8 1 -0.17 -0.12 0.02 0.35 -0.27 -0.09 0.06 0.02 -0.03 9 1 0.00 0.10 0.07 0.01 0.00 -0.27 -0.03 -0.01 -0.08 10 1 -0.18 0.11 0.02 -0.35 -0.27 0.09 0.06 -0.02 -0.03 11 1 0.00 -0.10 0.08 -0.01 0.00 0.27 -0.03 0.01 -0.08 12 1 0.02 0.27 0.02 0.03 0.00 -0.02 0.13 0.46 -0.21 13 1 0.12 0.48 0.05 0.00 -0.02 -0.01 -0.16 -0.41 -0.13 14 1 0.12 -0.48 0.05 0.00 -0.02 0.01 -0.16 0.41 -0.13 15 1 0.02 -0.27 0.02 -0.03 0.01 0.02 0.13 -0.46 -0.21 16 1 -0.06 0.01 0.00 -0.27 0.25 -0.18 -0.02 -0.01 -0.01 10 11 12 A A A Frequencies -- 748.4493 820.1285 872.1399 Red. masses -- 1.2651 1.3688 1.2519 Frc consts -- 0.4175 0.5425 0.5611 IR Inten -- 4.7943 5.0677 4.8221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.05 -0.04 0.01 0.04 0.03 0.03 0.00 2 6 -0.01 0.06 0.03 0.04 0.10 0.00 -0.03 0.03 0.01 3 6 0.01 0.06 -0.03 0.04 -0.10 0.00 0.03 0.03 -0.01 4 6 0.01 0.02 -0.05 -0.04 -0.01 0.04 -0.03 0.03 0.00 5 6 -0.01 -0.06 0.00 0.01 0.02 -0.02 -0.06 -0.06 -0.02 6 6 0.01 -0.06 0.00 0.01 -0.02 -0.02 0.06 -0.06 0.02 7 1 -0.05 -0.29 -0.06 -0.07 -0.20 -0.06 -0.05 -0.06 -0.01 8 1 0.33 0.35 0.01 0.18 0.39 0.03 0.03 -0.04 -0.01 9 1 -0.20 -0.24 -0.20 -0.21 -0.42 -0.13 0.15 0.52 0.05 10 1 -0.33 0.35 -0.01 0.18 -0.38 0.03 -0.03 -0.04 0.01 11 1 0.20 -0.24 0.20 -0.21 0.42 -0.13 -0.15 0.52 -0.05 12 1 -0.04 -0.15 0.06 0.00 0.01 -0.02 0.03 -0.41 0.08 13 1 0.04 0.00 0.04 -0.01 0.09 -0.02 -0.01 -0.10 0.00 14 1 -0.04 0.00 -0.04 -0.01 -0.09 -0.02 0.01 -0.10 0.00 15 1 0.04 -0.15 -0.06 0.00 -0.01 -0.02 -0.03 -0.41 -0.08 16 1 0.05 -0.29 0.06 -0.07 0.20 -0.06 0.05 -0.06 0.01 13 14 15 A A A Frequencies -- 915.6989 920.0151 922.3779 Red. masses -- 1.3104 1.0570 1.1578 Frc consts -- 0.6474 0.5271 0.5804 IR Inten -- 23.4114 10.5526 8.5579 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.01 2 6 -0.04 -0.09 -0.04 0.02 0.04 0.00 0.00 0.03 0.02 3 6 -0.04 0.09 -0.04 0.02 -0.04 0.00 0.00 0.03 -0.02 4 6 0.00 -0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 -0.01 5 6 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.07 6 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.07 7 1 0.25 0.42 0.09 -0.06 -0.19 -0.05 -0.01 -0.18 -0.03 8 1 0.26 0.17 0.00 -0.01 -0.11 -0.02 0.00 0.03 0.02 9 1 -0.14 -0.12 -0.16 0.01 0.08 -0.01 0.05 0.12 0.05 10 1 0.26 -0.17 0.00 -0.01 0.11 -0.02 0.00 0.02 -0.02 11 1 -0.14 0.12 -0.16 0.01 -0.07 -0.02 -0.05 0.12 -0.05 12 1 -0.16 0.05 0.08 -0.38 0.21 0.18 -0.01 0.34 -0.08 13 1 0.19 -0.08 0.06 0.39 -0.22 0.15 0.02 -0.56 -0.05 14 1 0.19 0.08 0.06 0.38 0.20 0.15 -0.03 -0.56 0.05 15 1 -0.16 -0.05 0.08 -0.38 -0.20 0.19 0.02 0.35 0.08 16 1 0.25 -0.42 0.09 -0.06 0.18 -0.05 0.02 -0.18 0.03 16 17 18 A A A Frequencies -- 958.0999 975.4090 999.3870 Red. masses -- 1.2634 1.2017 1.3022 Frc consts -- 0.6833 0.6736 0.7663 IR Inten -- 1.1822 6.7866 53.7652 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.05 0.04 -0.01 -0.07 -0.04 0.02 0.05 2 6 0.03 0.01 -0.01 -0.02 -0.03 0.03 -0.05 -0.07 -0.03 3 6 -0.03 0.01 0.01 -0.02 0.03 0.03 0.05 -0.07 0.03 4 6 -0.08 -0.01 0.05 0.04 0.01 -0.07 0.04 0.02 -0.05 5 6 -0.03 -0.02 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 6 6 0.03 -0.02 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 7 1 0.03 0.23 0.04 -0.23 0.19 0.09 0.12 0.51 0.12 8 1 -0.15 0.42 0.04 -0.28 0.32 0.03 0.23 0.19 0.01 9 1 0.20 -0.26 0.27 0.17 -0.30 0.27 -0.14 0.14 -0.18 10 1 0.15 0.42 -0.04 -0.28 -0.32 0.03 -0.23 0.19 -0.01 11 1 -0.20 -0.26 -0.27 0.17 0.30 0.27 0.14 0.14 0.18 12 1 0.00 -0.14 0.04 -0.07 0.03 0.04 -0.03 0.01 0.02 13 1 0.05 -0.16 0.00 0.08 -0.10 0.02 0.04 -0.18 0.00 14 1 -0.05 -0.16 0.00 0.08 0.10 0.02 -0.04 -0.18 0.00 15 1 0.00 -0.14 -0.04 -0.07 -0.03 0.04 0.03 0.01 -0.02 16 1 -0.03 0.23 -0.04 -0.23 -0.18 0.09 -0.12 0.51 -0.12 19 20 21 A A A Frequencies -- 1050.4564 1105.5606 1106.8056 Red. masses -- 1.0724 1.2273 1.3306 Frc consts -- 0.6972 0.8838 0.9603 IR Inten -- 1.0090 57.5180 2.2763 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.03 0.07 0.02 -0.04 -0.07 -0.01 2 6 0.00 -0.01 0.00 -0.01 -0.01 -0.02 0.02 0.02 0.01 3 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.02 -0.02 0.00 4 6 0.00 -0.03 0.00 -0.03 0.08 -0.02 -0.03 0.07 -0.01 5 6 0.01 0.04 0.00 0.00 0.04 0.02 -0.02 0.08 0.00 6 6 0.01 -0.04 0.00 0.00 0.04 -0.02 -0.02 -0.09 0.00 7 1 0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.02 -0.02 0.00 8 1 -0.14 -0.34 -0.01 -0.09 -0.33 0.00 0.14 0.32 0.00 9 1 -0.13 -0.34 -0.09 -0.12 -0.31 -0.10 0.09 0.33 0.06 10 1 -0.14 0.34 -0.01 0.10 -0.35 0.00 0.14 -0.29 0.00 11 1 -0.13 0.34 -0.09 0.13 -0.33 0.10 0.08 -0.31 0.06 12 1 0.13 -0.32 0.06 0.18 -0.34 0.04 0.08 -0.33 0.09 13 1 0.08 -0.30 -0.03 0.01 -0.31 -0.06 0.05 -0.33 -0.06 14 1 0.08 0.30 -0.03 -0.01 -0.29 0.05 0.05 0.35 -0.06 15 1 0.13 0.32 0.06 -0.18 -0.32 -0.03 0.09 0.35 0.09 16 1 0.01 0.03 -0.01 0.02 0.02 0.01 0.02 0.02 -0.01 22 23 24 A A A Frequencies -- 1143.2198 1235.4752 1247.4298 Red. masses -- 1.3961 1.0702 1.1976 Frc consts -- 1.0750 0.9625 1.0980 IR Inten -- 1.3707 0.0649 2.3881 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.01 -0.03 0.00 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.04 0.01 0.05 3 6 0.00 0.00 0.00 0.00 -0.01 0.03 -0.04 -0.01 0.05 4 6 0.00 -0.01 0.00 0.02 0.01 0.03 0.00 -0.01 -0.06 5 6 0.01 -0.01 0.13 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.13 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.01 0.66 -0.18 -0.09 0.64 -0.21 -0.02 8 1 0.06 0.11 0.00 -0.07 0.07 -0.02 -0.12 0.11 -0.02 9 1 0.02 0.03 0.02 -0.02 0.04 -0.05 0.04 -0.07 0.07 10 1 -0.06 0.11 0.00 0.07 0.07 0.02 -0.12 -0.11 -0.02 11 1 -0.02 0.03 -0.02 0.02 0.04 0.05 0.04 0.07 0.07 12 1 0.44 -0.07 -0.18 0.02 -0.06 0.01 -0.01 0.03 -0.01 13 1 -0.44 0.16 -0.09 0.00 -0.02 -0.01 0.01 0.00 0.01 14 1 0.44 0.17 0.09 0.00 -0.02 0.01 0.01 0.00 0.01 15 1 -0.44 -0.07 0.18 -0.02 -0.06 -0.01 -0.01 -0.03 -0.01 16 1 0.01 0.02 -0.01 -0.66 -0.18 0.09 0.64 0.21 -0.02 25 26 27 A A A Frequencies -- 1293.8904 1297.4065 1313.6826 Red. masses -- 1.2077 1.1822 1.1012 Frc consts -- 1.1913 1.1724 1.1197 IR Inten -- 0.0636 0.0001 3.1869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.01 0.00 -0.02 -0.01 0.01 0.00 2 6 0.01 0.03 -0.08 0.01 -0.02 0.06 -0.03 0.02 -0.01 3 6 -0.01 0.03 0.08 -0.01 -0.02 -0.06 -0.03 -0.02 -0.01 4 6 0.01 -0.01 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.00 5 6 0.03 -0.01 -0.01 0.06 0.01 -0.01 0.05 0.01 0.00 6 6 -0.03 -0.01 0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 7 1 0.04 0.02 -0.07 -0.06 -0.03 0.05 0.01 0.00 -0.02 8 1 0.42 -0.14 -0.06 -0.24 0.17 0.03 0.33 -0.15 -0.06 9 1 0.16 -0.03 0.28 -0.09 0.12 -0.16 0.16 -0.13 0.30 10 1 -0.42 -0.14 0.06 0.24 0.17 -0.03 0.33 0.15 -0.06 11 1 -0.16 -0.03 -0.28 0.09 0.12 0.16 0.16 0.13 0.30 12 1 0.23 0.02 -0.15 0.36 -0.06 -0.18 -0.25 -0.03 0.20 13 1 0.30 0.01 0.13 0.40 -0.01 0.15 -0.29 -0.04 -0.18 14 1 -0.30 0.01 -0.13 -0.40 -0.01 -0.15 -0.29 0.04 -0.18 15 1 -0.23 0.02 0.15 -0.36 -0.06 0.18 -0.25 0.03 0.20 16 1 -0.04 0.02 0.07 0.06 -0.03 -0.05 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1320.9189 1379.2776 1405.5461 Red. masses -- 1.0876 2.4172 3.1955 Frc consts -- 1.1180 2.7094 3.7194 IR Inten -- 46.6116 2.1069 0.9075 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.09 -0.01 -0.04 0.10 -0.10 0.10 2 6 0.02 -0.01 0.01 0.07 -0.03 0.04 0.15 0.06 -0.20 3 6 0.02 0.01 0.01 -0.07 -0.03 -0.04 -0.15 0.06 0.20 4 6 0.02 0.00 0.01 0.09 -0.01 0.04 -0.10 -0.10 -0.10 5 6 0.05 0.00 0.00 0.20 0.07 -0.02 0.07 0.01 0.00 6 6 0.05 0.00 0.00 -0.20 0.07 0.02 -0.07 0.01 0.00 7 1 0.01 0.00 0.01 -0.09 -0.04 0.03 -0.13 0.02 -0.16 8 1 -0.32 0.11 0.06 0.20 0.14 -0.07 -0.20 0.09 0.13 9 1 -0.15 0.11 -0.29 0.08 0.11 0.18 -0.14 0.26 -0.44 10 1 -0.32 -0.11 0.06 -0.20 0.14 0.06 0.20 0.09 -0.13 11 1 -0.15 -0.11 -0.29 -0.08 0.11 -0.18 0.13 0.26 0.44 12 1 -0.28 -0.02 0.22 -0.09 -0.29 0.29 -0.02 -0.03 0.06 13 1 -0.31 -0.05 -0.19 -0.16 -0.24 -0.23 -0.03 -0.04 -0.06 14 1 -0.31 0.05 -0.19 0.16 -0.24 0.23 0.03 -0.04 0.06 15 1 -0.28 0.02 0.22 0.09 -0.29 -0.29 0.02 -0.03 -0.06 16 1 0.01 0.00 0.01 0.09 -0.04 -0.03 0.13 0.02 0.16 31 32 33 A A A Frequencies -- 1566.1714 1573.3476 2700.1347 Red. masses -- 8.3055 8.6701 1.0882 Frc consts -- 12.0031 12.6451 4.6742 IR Inten -- 0.5143 0.0721 4.6926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 0.20 -0.15 0.22 -0.10 0.08 0.01 0.00 -0.02 2 6 0.32 -0.21 0.13 -0.42 0.12 0.02 0.00 0.00 0.00 3 6 0.32 0.21 0.13 0.43 0.13 -0.01 0.00 0.00 0.00 4 6 -0.33 -0.19 -0.15 -0.22 -0.11 -0.08 -0.01 0.00 0.02 5 6 0.02 -0.02 0.00 0.29 -0.03 -0.01 -0.01 -0.01 -0.06 6 6 0.02 0.02 0.00 -0.29 -0.03 0.01 0.01 -0.01 0.06 7 1 -0.04 0.02 0.16 0.21 0.10 -0.01 0.00 0.01 -0.04 8 1 0.15 0.04 -0.21 -0.12 -0.05 0.12 0.03 -0.01 0.15 9 1 -0.11 0.06 0.21 0.10 -0.06 -0.02 -0.09 0.02 0.05 10 1 0.15 -0.04 -0.21 0.13 -0.05 -0.13 -0.03 -0.01 -0.15 11 1 -0.11 -0.06 0.21 -0.10 -0.06 0.02 0.09 0.02 -0.05 12 1 -0.06 0.07 0.01 -0.04 0.09 0.12 0.29 0.17 0.39 13 1 -0.05 0.03 -0.02 -0.05 0.05 -0.14 -0.21 -0.09 0.37 14 1 -0.05 -0.03 -0.02 0.05 0.05 0.14 0.21 -0.09 -0.37 15 1 -0.06 -0.07 0.01 0.04 0.09 -0.12 -0.29 0.17 -0.40 16 1 -0.03 -0.02 0.16 -0.21 0.10 0.01 0.00 0.01 0.04 34 35 36 A A A Frequencies -- 2711.8694 2714.3929 2730.2815 Red. masses -- 1.0905 1.0897 1.1042 Frc consts -- 4.7249 4.7303 4.8497 IR Inten -- 23.1860 3.2571 77.1459 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.02 0.00 0.05 -0.01 0.00 0.01 2 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 -0.01 0.00 0.01 5 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 0.06 6 6 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 0.06 7 1 0.00 0.04 -0.16 0.00 -0.04 0.17 0.00 -0.02 0.07 8 1 0.10 -0.05 0.51 -0.10 0.04 -0.48 -0.02 0.01 -0.07 9 1 -0.37 0.07 0.20 0.37 -0.07 -0.20 0.10 -0.02 -0.06 10 1 0.10 0.05 0.50 0.10 0.04 0.48 -0.02 -0.01 -0.07 11 1 -0.37 -0.07 0.20 -0.37 -0.08 0.20 0.10 0.02 -0.06 12 1 -0.06 -0.03 -0.08 0.07 0.04 0.10 -0.32 -0.18 -0.43 13 1 0.05 0.02 -0.08 -0.06 -0.03 0.12 0.19 0.08 -0.33 14 1 0.05 -0.02 -0.08 0.06 -0.03 -0.12 0.19 -0.08 -0.33 15 1 -0.06 0.03 -0.08 -0.07 0.04 -0.10 -0.32 0.18 -0.43 16 1 0.00 -0.04 -0.16 0.00 -0.04 -0.18 0.00 0.02 0.07 37 38 39 A A A Frequencies -- 2748.8490 2755.2969 2759.1811 Red. masses -- 1.0567 1.0546 1.0524 Frc consts -- 4.7042 4.7171 4.7205 IR Inten -- 91.1150 6.5723 26.8469 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 2 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.00 0.00 3 6 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 5 6 0.02 0.01 0.00 -0.02 -0.01 0.01 0.03 0.01 -0.02 6 6 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.03 -0.01 -0.01 7 1 0.01 -0.12 0.47 0.01 -0.11 0.45 0.00 0.01 -0.02 8 1 0.01 0.00 -0.01 0.03 -0.01 0.16 0.03 -0.02 0.24 9 1 -0.19 0.04 0.11 0.03 -0.01 -0.02 0.22 -0.04 -0.14 10 1 -0.01 0.00 0.01 -0.03 -0.01 -0.16 0.03 0.02 0.24 11 1 0.19 0.04 -0.11 -0.03 -0.01 0.02 0.23 0.04 -0.14 12 1 -0.16 -0.09 -0.24 0.16 0.10 0.25 -0.17 -0.10 -0.27 13 1 -0.14 -0.06 0.31 0.16 0.07 -0.34 -0.22 -0.10 0.45 14 1 0.14 -0.06 -0.31 -0.16 0.07 0.34 -0.22 0.09 0.45 15 1 0.16 -0.09 0.24 -0.16 0.10 -0.26 -0.17 0.10 -0.27 16 1 -0.01 -0.12 -0.47 -0.01 -0.11 -0.45 0.00 0.00 -0.02 40 41 42 A A A Frequencies -- 2764.6986 2772.3193 2773.7559 Red. masses -- 1.0663 1.0493 1.0646 Frc consts -- 4.8018 4.7516 4.8259 IR Inten -- 192.7223 9.9329 166.5099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.04 0.01 -0.01 0.02 -0.01 0.02 2 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 -0.01 0.04 3 6 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.04 4 6 -0.03 -0.01 0.00 0.04 0.01 0.01 0.02 0.01 0.02 5 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 7 1 -0.01 0.12 -0.49 0.00 -0.01 0.03 -0.01 0.11 -0.44 8 1 0.01 -0.01 0.16 0.06 -0.03 0.44 -0.06 0.03 -0.37 9 1 0.33 -0.06 -0.20 0.42 -0.08 -0.26 -0.23 0.04 0.15 10 1 0.01 0.01 0.16 -0.06 -0.03 -0.44 -0.06 -0.03 -0.37 11 1 0.33 0.06 -0.20 -0.42 -0.08 0.26 -0.23 -0.04 0.15 12 1 0.07 0.04 0.11 -0.08 -0.05 -0.12 -0.10 -0.06 -0.15 13 1 0.09 0.04 -0.18 -0.06 -0.03 0.13 -0.08 -0.03 0.17 14 1 0.09 -0.04 -0.18 0.06 -0.03 -0.14 -0.08 0.03 0.16 15 1 0.07 -0.04 0.11 0.08 -0.05 0.12 -0.10 0.06 -0.15 16 1 -0.01 -0.12 -0.49 0.00 -0.01 -0.03 -0.01 -0.11 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 401.27547 446.86456 741.23047 X 0.99999 0.00021 0.00328 Y -0.00021 1.00000 0.00000 Z -0.00328 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21585 0.19383 0.11685 Rotational constants (GHZ): 4.49751 4.03868 2.43479 1 imaginary frequencies ignored. Zero-point vibrational energy 338815.0 (Joules/Mol) 80.97872 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.19 238.00 356.80 533.32 582.01 (Kelvin) 741.96 742.93 973.09 1076.85 1179.98 1254.81 1317.48 1323.69 1327.09 1378.49 1403.39 1437.89 1511.37 1590.65 1592.44 1644.84 1777.57 1794.77 1861.62 1866.68 1890.09 1900.51 1984.47 2022.26 2253.37 2263.69 3884.89 3901.77 3905.40 3928.26 3954.98 3964.25 3969.84 3977.78 3988.74 3990.81 Zero-point correction= 0.129048 (Hartree/Particle) Thermal correction to Energy= 0.135521 Thermal correction to Enthalpy= 0.136465 Thermal correction to Gibbs Free Energy= 0.099481 Sum of electronic and zero-point Energies= 0.266379 Sum of electronic and thermal Energies= 0.272852 Sum of electronic and thermal Enthalpies= 0.273796 Sum of electronic and thermal Free Energies= 0.236813 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.041 24.742 77.838 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.388 Vibrational 83.263 18.781 12.320 Vibration 1 0.617 1.906 2.713 Vibration 2 0.624 1.885 2.487 Vibration 3 0.662 1.766 1.745 Vibration 4 0.743 1.532 1.077 Vibration 5 0.770 1.460 0.946 Vibration 6 0.871 1.215 0.620 Vibration 7 0.871 1.214 0.618 Q Log10(Q) Ln(Q) Total Bot 0.174502D-45 -45.758199 -105.362148 Total V=0 0.397690D+14 13.599545 31.314110 Vib (Bot) 0.457479D-58 -58.339629 -134.331960 Vib (Bot) 1 0.138265D+01 0.140713 0.324004 Vib (Bot) 2 0.122007D+01 0.086385 0.198908 Vib (Bot) 3 0.787776D+00 -0.103597 -0.238542 Vib (Bot) 4 0.490929D+00 -0.308981 -0.711455 Vib (Bot) 5 0.439149D+00 -0.357388 -0.822916 Vib (Bot) 6 0.314245D+00 -0.502732 -1.157584 Vib (Bot) 7 0.313638D+00 -0.503572 -1.159517 Vib (V=0) 0.104259D+02 1.018115 2.344297 Vib (V=0) 1 0.197028D+01 0.294528 0.678176 Vib (V=0) 2 0.181855D+01 0.259725 0.598039 Vib (V=0) 3 0.143305D+01 0.156263 0.359808 Vib (V=0) 4 0.120072D+01 0.079443 0.182923 Vib (V=0) 5 0.116547D+01 0.066502 0.153126 Vib (V=0) 6 0.109055D+01 0.037646 0.086682 Vib (V=0) 7 0.109023D+01 0.037517 0.086386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.130507D+06 5.115632 11.779179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008332 -0.000020324 -0.000001459 2 6 0.000009749 0.000007084 0.000010944 3 6 -0.000016888 0.000017660 -0.000010674 4 6 -0.000007699 -0.000031592 0.000000599 5 6 0.000025458 0.000002326 -0.000000481 6 6 -0.000014409 0.000014137 0.000005858 7 1 -0.000001312 0.000004707 0.000000592 8 1 -0.000004258 0.000003589 0.000001269 9 1 -0.000000112 -0.000004581 -0.000000789 10 1 0.000002969 0.000001609 -0.000000860 11 1 -0.000002415 -0.000005414 0.000002130 12 1 0.000001338 0.000006948 -0.000003637 13 1 0.000002594 0.000001225 0.000000586 14 1 -0.000001229 -0.000002000 -0.000000084 15 1 -0.000005734 0.000000722 -0.000002955 16 1 0.000003616 0.000003903 -0.000001039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031592 RMS 0.000009006 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019402 RMS 0.000006546 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.35907 0.00453 0.00613 0.01236 0.01263 Eigenvalues --- 0.01524 0.01596 0.02235 0.03017 0.03433 Eigenvalues --- 0.03545 0.03648 0.04032 0.06141 0.08148 Eigenvalues --- 0.08286 0.08593 0.08845 0.10029 0.10199 Eigenvalues --- 0.10439 0.11469 0.11504 0.12374 0.13953 Eigenvalues --- 0.14281 0.17504 0.20032 0.24599 0.26489 Eigenvalues --- 0.26612 0.26695 0.27193 0.27604 0.27805 Eigenvalues --- 0.27884 0.29037 0.31732 0.46895 0.52686 Eigenvalues --- 0.60880 0.66286 Eigenvectors required to have negative eigenvalues: D18 R10 R16 R15 A19 1 0.34767 -0.28860 0.26498 0.26497 0.22972 A20 R4 R1 R6 A22 1 0.22971 0.19942 -0.17744 -0.17740 0.17253 Angle between quadratic step and forces= 71.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017320 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61554 0.00000 0.00000 -0.00004 -0.00004 2.61550 R2 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05409 R3 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R4 2.67114 -0.00002 0.00000 0.00001 0.00001 2.67115 R5 2.05467 0.00000 0.00000 0.00001 0.00001 2.05467 R6 2.61549 0.00002 0.00000 0.00002 0.00002 2.61550 R7 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 R8 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R9 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 R10 2.66210 0.00002 0.00000 -0.00003 -0.00003 2.66207 R11 2.05048 0.00000 0.00000 0.00002 0.00002 2.05049 R12 2.04826 0.00000 0.00000 0.00001 0.00001 2.04826 R13 2.04826 0.00000 0.00000 0.00000 0.00000 2.04826 R14 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 R15 4.07674 -0.00001 0.00000 -0.00006 -0.00006 4.07668 R16 4.07718 -0.00002 0.00000 -0.00050 -0.00050 4.07668 A1 2.11578 0.00000 0.00000 0.00005 0.00005 2.11583 A2 2.11138 0.00000 0.00000 0.00002 0.00002 2.11139 A3 1.96746 0.00000 0.00000 -0.00001 -0.00001 1.96745 A4 2.00726 -0.00001 0.00000 0.00003 0.00003 2.00729 A5 2.10994 0.00000 0.00000 0.00001 0.00001 2.10995 A6 2.09802 0.00000 0.00000 -0.00001 -0.00001 2.09801 A7 2.00726 0.00000 0.00000 0.00003 0.00003 2.00729 A8 2.09801 0.00000 0.00000 -0.00001 -0.00001 2.09801 A9 2.10997 0.00000 0.00000 -0.00002 -0.00002 2.10995 A10 2.11584 -0.00001 0.00000 -0.00001 -0.00001 2.11583 A11 2.11143 0.00000 0.00000 -0.00004 -0.00004 2.11139 A12 1.96746 0.00000 0.00000 -0.00001 -0.00001 1.96745 A13 2.06532 -0.00001 0.00000 -0.00003 -0.00003 2.06529 A14 2.06956 0.00000 0.00000 0.00003 0.00003 2.06959 A15 1.99653 0.00000 0.00000 0.00004 0.00004 1.99657 A16 2.06957 0.00000 0.00000 0.00002 0.00002 2.06959 A17 2.06517 0.00000 0.00000 0.00012 0.00012 2.06529 A18 1.99660 0.00000 0.00000 -0.00003 -0.00003 1.99657 A19 1.41947 -0.00001 0.00000 0.00007 0.00007 1.41954 A20 1.41946 -0.00001 0.00000 0.00008 0.00008 1.41954 A21 1.54063 -0.00001 0.00000 0.00011 0.00011 1.54074 A22 1.54061 0.00000 0.00000 0.00013 0.00013 1.54074 D1 0.60353 0.00001 0.00000 0.00003 0.00003 0.60357 D2 -2.92510 0.00001 0.00000 0.00010 0.00010 -2.92501 D3 -3.00979 0.00001 0.00000 0.00018 0.00018 -3.00960 D4 -0.25524 0.00000 0.00000 0.00025 0.00025 -0.25499 D5 -1.99371 -0.00001 0.00000 0.00005 0.00005 -1.99366 D6 1.58401 0.00000 0.00000 -0.00010 -0.00010 1.58391 D7 1.85924 -0.00001 0.00000 -0.00022 -0.00022 1.85902 D8 -0.89823 0.00000 0.00000 -0.00022 -0.00022 -0.89845 D9 -0.89817 0.00000 0.00000 -0.00028 -0.00028 -0.89845 D10 2.62755 0.00000 0.00000 -0.00028 -0.00028 2.62727 D11 0.60327 0.00001 0.00000 0.00030 0.00030 0.60357 D12 -3.00976 0.00000 0.00000 0.00016 0.00016 -3.00960 D13 -2.92531 0.00001 0.00000 0.00030 0.00030 -2.92501 D14 -0.25516 0.00000 0.00000 0.00017 0.00017 -0.25499 D15 -1.99353 -0.00001 0.00000 -0.00013 -0.00013 -1.99366 D16 1.58390 -0.00001 0.00000 0.00000 0.00000 1.58391 D17 -0.14059 0.00000 0.00000 0.00018 0.00018 -0.14042 D18 2.40563 -0.00001 0.00000 0.00038 0.00038 2.40600 D19 -2.68692 0.00000 0.00000 0.00009 0.00009 -2.68684 D20 -0.14070 0.00000 0.00000 0.00028 0.00028 -0.14042 D21 1.84512 0.00000 0.00000 0.00009 0.00009 1.84522 D22 -1.86772 0.00000 0.00000 0.00018 0.00018 -1.86754 D23 1.84519 0.00001 0.00000 0.00002 0.00002 1.84522 D24 -1.86776 0.00000 0.00000 0.00023 0.00023 -1.86754 D25 0.47131 0.00000 0.00000 -0.00007 -0.00007 0.47124 D26 0.47152 -0.00001 0.00000 -0.00029 -0.00029 0.47124 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-9.575612D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3841 -DE/DX = 0.0 ! ! R2 R(1,8) 1.087 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0842 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0873 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3841 -DE/DX = 0.0 ! ! R7 R(3,16) 1.0873 -DE/DX = 0.0 ! ! R8 R(4,10) 1.087 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0842 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4087 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0851 -DE/DX = 0.0 ! ! R12 R(5,13) 1.0839 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0839 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0851 -DE/DX = 0.0 ! ! R15 R(8,15) 2.1573 -DE/DX = 0.0 ! ! R16 R(10,12) 2.1576 -DE/DX = 0.0 ! ! A1 A(2,1,8) 121.2251 -DE/DX = 0.0 ! ! A2 A(2,1,9) 120.9729 -DE/DX = 0.0 ! ! A3 A(8,1,9) 112.727 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.0076 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.8907 -DE/DX = 0.0 ! ! A6 A(3,2,7) 120.2077 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.0076 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.2073 -DE/DX = 0.0 ! ! A9 A(4,3,16) 120.8924 -DE/DX = 0.0 ! ! A10 A(3,4,10) 121.2285 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9761 -DE/DX = 0.0 ! ! A12 A(10,4,11) 112.7269 -DE/DX = 0.0 ! ! A13 A(6,5,12) 118.3342 -DE/DX = 0.0 ! ! A14 A(6,5,13) 118.5768 -DE/DX = 0.0 ! ! A15 A(12,5,13) 114.3929 -DE/DX = 0.0 ! ! A16 A(5,6,14) 118.5775 -DE/DX = 0.0 ! ! A17 A(5,6,15) 118.3254 -DE/DX = 0.0 ! ! A18 A(14,6,15) 114.3968 -DE/DX = 0.0 ! ! A19 A(1,8,15) 81.3295 -DE/DX = 0.0 ! ! A20 A(4,10,12) 81.329 -DE/DX = 0.0 ! ! A21 A(5,12,10) 88.2717 -DE/DX = 0.0 ! ! A22 A(6,15,8) 88.2707 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 34.5799 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) -167.5961 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -172.4481 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) -14.6241 -DE/DX = 0.0 ! ! D5 D(2,1,8,15) -114.2311 -DE/DX = 0.0 ! ! D6 D(9,1,8,15) 90.7569 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 106.5266 -DE/DX = 0.0 ! ! D8 D(1,2,3,16) -51.4648 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -51.4611 -DE/DX = 0.0 ! ! D10 D(7,2,3,16) 150.5475 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 34.5649 -DE/DX = 0.0 ! ! D12 D(2,3,4,11) -172.4467 -DE/DX = 0.0 ! ! D13 D(16,3,4,10) -167.6078 -DE/DX = 0.0 ! ! D14 D(16,3,4,11) -14.6195 -DE/DX = 0.0 ! ! D15 D(3,4,10,12) -114.2211 -DE/DX = 0.0 ! ! D16 D(11,4,10,12) 90.7511 -DE/DX = 0.0 ! ! D17 D(12,5,6,14) -8.0555 -DE/DX = 0.0 ! ! D18 D(12,5,6,15) 137.8323 -DE/DX = 0.0 ! ! D19 D(13,5,6,14) -153.9493 -DE/DX = 0.0 ! ! D20 D(13,5,6,15) -8.0615 -DE/DX = 0.0 ! ! D21 D(6,5,12,10) 105.7178 -DE/DX = 0.0 ! ! D22 D(13,5,12,10) -107.0123 -DE/DX = 0.0 ! ! D23 D(5,6,15,8) 105.7217 -DE/DX = 0.0 ! ! D24 D(14,6,15,8) -107.015 -DE/DX = 0.0 ! ! D25 D(1,8,15,6) 27.0041 -DE/DX = 0.0 ! ! D26 D(4,10,12,5) 27.0163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|JR3915|25-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.5546481807,0.6518664131,0.172577601|C,-0.434 9683739,1.2570727899,-0.371239239|C,0.7543182597,1.093973792,0.3750798 96|C,1.6712441769,0.2124317597,-0.1705762495|C,0.5134782789,-1.4364604 485,0.0307113519|C,-0.8808894497,-1.2461604856,-0.0327535278|H,-0.3874 178925,1.4929472089,-1.4315628547|H,-1.6967751826,0.5930164596,1.24861 59953|H,-2.4888169327,0.6110419894,-0.3761661418|H,1.7926605072,0.1200 909919,-1.2467916354|H,2.5601945894,-0.0784079959,0.3777149667|H,1.016 6892263,-1.8508775044,-0.8367004612|H,0.9561294504,-1.714396799,0.9802 52933|H,-1.3815526503,-1.3933415773,-0.9827533031|H,-1.4768556338,-1.5 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:48:07 2018.