Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9884. 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 17-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene E thylene TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -1.40904 -1.43639 0.41506 H -0.85521 -0.50839 0.41506 H -0.7738 -2.31027 0.41506 C -2.74254 -1.50575 0.41506 H -3.24644 -2.47769 0.41506 C -3.65202 -0.35298 0.41506 H -4.71453 -0.61687 0.41506 C -3.27424 0.92777 0.41506 H -2.24284 1.25044 0.41506 H -3.9763 1.74894 0.41506 C -1.41973 -0.42707 2.0726 H -1.74624 -1.45821 2.05597 H -0.343 -0.32406 2.06043 C -2.2539 0.60487 2.10462 H -1.92739 1.63602 2.12126 H -3.33063 0.50186 2.11679 Add virtual bond connecting atoms C11 and H2 Dist= 3.31D+00. Add virtual bond connecting atoms H12 and C1 Dist= 3.17D+00. Add virtual bond connecting atoms H13 and H2 Dist= 3.28D+00. Add virtual bond connecting atoms C14 and H9 Dist= 3.42D+00. Add virtual bond connecting atoms H15 and H9 Dist= 3.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.6753 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.7529 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.7331 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4684 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3353 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.8087 calculate D2E/DX2 analytically ! ! R14 R(9,15) 1.7774 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0817 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3273 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0817 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1569 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8066 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 96.5654 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 123.0365 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 96.189 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 78.3647 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 82.8073 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 104.0515 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.3821 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 125.2941 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.3238 calculate D2E/DX2 analytically ! ! A12 A(4,6,7) 114.3236 calculate D2E/DX2 analytically ! ! A13 A(4,6,8) 125.2938 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 120.3826 calculate D2E/DX2 analytically ! ! A15 A(6,8,9) 123.8063 calculate D2E/DX2 analytically ! ! A16 A(6,8,10) 123.0366 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.1571 calculate D2E/DX2 analytically ! ! A18 A(8,9,14) 83.5463 calculate D2E/DX2 analytically ! ! A19 A(8,9,15) 103.5415 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 92.2033 calculate D2E/DX2 analytically ! ! A21 A(2,11,14) 105.1459 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 113.0199 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 123.4897 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 123.4903 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 86.6686 calculate D2E/DX2 analytically ! ! A26 A(9,14,11) 104.5433 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 92.8994 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 123.4897 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 123.4903 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.0199 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) -107.6199 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,13) -78.1456 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 72.3801 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,13) 101.8544 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,11) -7.9916 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,13) 21.4827 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,1,4,5) -89.8505 calculate D2E/DX2 analytically ! ! D12 D(12,1,4,6) 90.1495 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,11) 12.9381 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,11) 127.1836 calculate D2E/DX2 analytically ! ! D15 D(4,1,12,11) -110.2998 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,12) 12.3608 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,14) -113.2645 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,14) -70.064 calculate D2E/DX2 analytically ! ! D27 D(6,8,9,15) -99.117 calculate D2E/DX2 analytically ! ! D28 D(10,8,9,14) 109.936 calculate D2E/DX2 analytically ! ! D29 D(10,8,9,15) 80.883 calculate D2E/DX2 analytically ! ! D30 D(8,9,14,11) 114.3054 calculate D2E/DX2 analytically ! ! D31 D(8,9,14,16) -11.4221 calculate D2E/DX2 analytically ! ! D32 D(2,11,12,1) -7.8877 calculate D2E/DX2 analytically ! ! D33 D(13,11,12,1) -78.0732 calculate D2E/DX2 analytically ! ! D34 D(14,11,12,1) 101.9268 calculate D2E/DX2 analytically ! ! D35 D(2,11,14,9) -0.4392 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,15) -76.8885 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,16) 103.1115 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,9) -103.5507 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,9) 76.4493 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -1.409039 -1.436388 0.415057 2 1 0 -0.855206 -0.508393 0.415057 3 1 0 -0.773801 -2.310267 0.415057 4 6 0 -2.742539 -1.505751 0.415057 5 1 0 -3.246440 -2.477688 0.415057 6 6 0 -3.652024 -0.352975 0.415057 7 1 0 -4.714532 -0.616866 0.415057 8 6 0 -3.274241 0.927774 0.415057 9 1 0 -2.242838 1.250439 0.415057 10 1 0 -3.976298 1.748937 0.415057 11 6 0 -1.419735 -0.427071 2.072598 12 1 0 -1.746244 -1.458214 2.055965 13 1 0 -0.342997 -0.324060 2.060429 14 6 0 -2.253896 0.604875 2.104623 15 1 0 -1.927386 1.636018 2.121256 16 1 0 -3.330634 0.501864 2.116792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080367 1.803712 0.000000 4 C 1.335303 2.134654 2.126776 0.000000 5 H 2.111954 3.097761 2.478301 1.094796 0.000000 6 C 2.490937 2.801133 3.480684 1.468351 2.163077 7 H 3.405569 3.860850 4.289169 2.163070 2.370222 8 C 3.011352 2.813238 4.091101 2.490934 3.405575 9 H 2.813229 2.240315 3.851843 2.801122 3.860848 10 H 4.091102 3.851851 5.170409 3.480683 4.289178 11 C 1.940691 1.752926 2.590580 2.379245 3.207698 12 H 1.675340 2.094920 2.089072 1.920271 2.445914 13 H 2.254101 1.733086 2.614931 3.140294 3.971819 14 C 2.781218 2.459743 3.680132 2.747389 3.652666 15 H 3.552391 2.942650 4.451409 3.666920 4.644739 16 H 3.216403 3.169269 4.164298 2.696716 3.432305 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335304 2.111954 0.000000 9 H 2.134653 3.097757 1.080696 0.000000 10 H 2.126779 2.478309 1.080367 1.803714 0.000000 11 C 2.781375 3.693122 2.832356 2.497795 3.744124 12 H 2.747022 3.494449 3.274186 3.205618 4.236925 13 H 3.695638 4.680096 3.586994 2.965753 4.495046 14 C 2.393088 3.225215 2.000000 1.808731 2.670239 15 H 3.137130 3.969230 2.286207 1.777441 2.668689 16 H 1.931306 2.462241 1.755130 2.153966 2.206349 11 12 13 14 15 11 C 0.000000 12 H 1.081731 0.000000 13 H 1.081722 1.804281 0.000000 14 C 1.327314 2.125186 2.125184 0.000000 15 H 2.125186 3.100218 2.521090 1.081731 0.000000 16 H 2.125184 2.521090 3.100209 1.081722 1.804281 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 -1.470998 -0.385473 0.512953 2 1 0 -1.131039 0.387678 1.187173 3 1 0 -2.546762 -0.480633 0.483510 4 6 0 -0.652377 -1.150210 -0.213731 5 1 0 -1.058180 -1.918303 -0.880015 6 6 0 0.813429 -1.063807 -0.212320 7 1 0 1.307933 -1.778827 -0.877733 8 6 0 1.535134 -0.208269 0.515852 9 1 0 1.105393 0.519507 1.189327 10 1 0 2.614684 -0.176375 0.488490 11 6 0 -0.764697 1.224474 -0.308927 12 1 0 -1.330506 0.512359 -0.894499 13 1 0 -1.389681 1.857667 0.306365 14 6 0 0.559301 1.312214 -0.341982 15 1 0 1.125110 2.024329 0.243590 16 1 0 1.184286 0.679021 -0.957275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9044877 4.2177089 2.6625276 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.779782808246 -0.728438783189 0.969341519522 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 H2 Shell 2 S 6 bf 5 - 5 -2.137354323591 0.732604713976 2.243431228280 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 H3 Shell 3 S 6 bf 6 - 6 -4.812683358250 -0.908264153041 0.913700778836 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 C4 Shell 4 SP 6 bf 7 - 10 -1.232813602407 -2.173582427637 -0.403893459579 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.999670950777 -3.625068151040 -1.662987531906 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 C6 Shell 6 SP 6 bf 12 - 15 1.537158773117 -2.010303982349 -0.401226538117 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 16 - 16 2.471635769919 -3.361494929661 -1.658675291766 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 C8 Shell 8 SP 6 bf 17 - 20 2.900983762088 -0.393571642281 0.974819343066 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.088889996728 0.981726740162 2.247502353205 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 22 - 22 4.941036338483 -0.333300081404 0.923111792277 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 C11 Shell 11 SP 6 bf 23 - 26 -1.445067758970 2.313921443966 -0.583788300989 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.514291920464 0.968219031969 -1.690358702478 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 28 - 28 -2.626117138100 3.510482500568 0.578945823476 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 C14 Shell 14 SP 6 bf 29 - 32 1.056926479614 2.479725665629 -0.646252766533 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 H15 Shell 15 S 6 bf 33 - 33 2.126150641837 3.825428065034 0.460317649028 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 2.237975873034 1.283164618600 -1.808986883172 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 148.4631743744 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=895192. 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) = 0.245826701927 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0116 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=1.64D-02 Max=9.09D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=2.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.51D-04 Max=5.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.14D-04 Max=9.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.37D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.01D-06 Max=3.82D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.00D-07 Max=8.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.90D-07 Max=1.53D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=3.41D-08 Max=2.25D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.52D-09 Max=2.13D-08 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 -- -1.14154 -1.00037 -0.93701 -0.80378 -0.76030 Alpha occ. eigenvalues -- -0.65410 -0.62710 -0.61406 -0.55586 -0.52379 Alpha occ. eigenvalues -- -0.51422 -0.47533 -0.45034 -0.42946 -0.41529 Alpha occ. eigenvalues -- -0.32184 -0.31744 Alpha virt. eigenvalues -- 0.01431 0.04310 0.09229 0.16690 0.19045 Alpha virt. eigenvalues -- 0.20604 0.21105 0.21137 0.21603 0.21949 Alpha virt. eigenvalues -- 0.22355 0.22744 0.23522 0.24091 0.24175 Alpha virt. eigenvalues -- 0.24589 0.24726 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14154 -1.00037 -0.93701 -0.80378 -0.76030 1 1 C 1S 0.35248 -0.42568 -0.16063 0.34411 -0.11174 2 1PX 0.09850 -0.01176 -0.06499 -0.11746 -0.02930 3 1PY 0.02536 0.00038 0.15775 0.07849 0.24930 4 1PZ -0.06947 0.06680 0.06100 0.10252 0.07337 5 2 H 1S 0.19507 -0.18008 0.02303 0.20504 0.09410 6 3 H 1S 0.11874 -0.19048 -0.05226 0.21956 -0.04872 7 4 C 1S 0.33475 -0.22266 -0.42169 -0.26558 -0.25311 8 1PX 0.01241 0.19588 -0.05725 -0.20701 0.19323 9 1PY 0.11698 -0.07800 0.02830 0.12659 0.03440 10 1PZ 0.04710 -0.05272 -0.02185 0.15185 -0.03700 11 5 H 1S 0.10186 -0.09219 -0.18668 -0.18086 -0.15724 12 6 C 1S 0.31482 0.30642 -0.39078 -0.21723 0.29173 13 1PX -0.03997 0.16824 0.07437 0.22216 0.15946 14 1PY 0.10315 0.10620 0.04449 0.15195 -0.04905 15 1PZ 0.04229 0.05845 -0.01561 0.15979 0.00350 16 7 H 1S 0.09489 0.12377 -0.17314 -0.15426 0.19186 17 8 C 1S 0.30707 0.46397 -0.11708 0.37814 0.04761 18 1PX -0.09794 -0.03253 0.04493 0.10459 -0.01133 19 1PY 0.00549 -0.02304 0.15344 0.05714 -0.25159 20 1PZ -0.06132 -0.07844 0.05350 0.08993 -0.08961 21 9 H 1S 0.17199 0.19207 0.03513 0.20145 -0.12523 22 10 H 1S 0.09937 0.19864 -0.03262 0.23371 0.01185 23 11 C 1S 0.37041 -0.17737 0.40968 -0.16741 0.34088 24 1PX 0.06584 0.13152 0.13871 -0.16368 -0.23517 25 1PY -0.08467 0.06414 0.07272 -0.05979 0.01042 26 1PZ 0.02888 -0.02025 0.01652 0.08283 0.02875 27 12 H 1S 0.20954 -0.17042 0.09524 -0.02531 0.18845 28 13 H 1S 0.14454 -0.11054 0.17959 -0.01138 0.25703 29 14 C 1S 0.34787 0.17756 0.42736 -0.22230 -0.32045 30 1PX -0.06969 0.13619 -0.13175 0.13283 -0.24937 31 1PY -0.08466 -0.04948 0.04814 -0.03799 -0.02975 32 1PZ 0.02965 0.01478 0.02372 0.07287 -0.02400 33 15 H 1S 0.13178 0.10983 0.18988 -0.04976 -0.25178 34 16 H 1S 0.18723 0.17105 0.11454 -0.06270 -0.19016 6 7 8 9 10 O O O O O Eigenvalues -- -0.65410 -0.62710 -0.61406 -0.55586 -0.52379 1 1 C 1S 0.27177 -0.03154 0.03359 -0.07067 0.06349 2 1PX -0.17374 0.34200 -0.13422 -0.08435 0.46700 3 1PY 0.11131 0.11333 0.00948 0.33913 0.06339 4 1PZ 0.24393 0.17309 0.18338 0.05307 0.08563 5 2 H 1S 0.21776 0.19211 0.11973 0.13417 0.18586 6 3 H 1S 0.23562 -0.24517 0.10383 0.00184 -0.31273 7 4 C 1S -0.22210 0.03571 0.07147 -0.02337 0.04278 8 1PX 0.10628 0.28652 0.03930 0.22323 0.01010 9 1PY 0.06838 0.14962 -0.27838 -0.05642 0.17680 10 1PZ 0.11791 0.20497 -0.06557 -0.28304 0.17573 11 5 H 1S -0.20497 -0.19898 0.18407 0.08078 -0.14348 12 6 C 1S 0.21856 0.02370 0.05814 -0.02661 -0.05229 13 1PX 0.10937 -0.30673 -0.01444 -0.21885 0.01848 14 1PY -0.05072 0.11539 -0.27192 -0.06603 -0.20948 15 1PZ -0.11119 0.20157 -0.06728 -0.26451 -0.22055 16 7 H 1S 0.19795 -0.20613 0.17218 0.06313 0.17258 17 8 C 1S -0.26773 -0.03166 0.02910 -0.05667 -0.05490 18 1PX -0.16273 -0.33292 0.13211 0.01787 0.50068 19 1PY -0.13237 0.07708 0.03913 0.34355 0.03567 20 1PZ -0.23365 0.16589 0.17000 0.07080 -0.04797 21 9 H 1S -0.21228 0.18314 0.11301 0.15445 -0.15490 22 10 H 1S -0.23597 -0.23047 0.10175 -0.00899 0.33668 23 11 C 1S -0.20876 -0.06549 0.01155 -0.05943 -0.04393 24 1PX 0.13424 0.03977 -0.03426 -0.36103 0.07734 25 1PY -0.00316 0.00723 0.33238 -0.21028 -0.06989 26 1PZ 0.06067 0.19746 0.29026 -0.01026 0.04360 27 12 H 1S -0.16639 -0.15111 -0.22553 0.19300 -0.05414 28 13 H 1S -0.11484 0.02878 0.26018 0.03669 -0.06482 29 14 C 1S 0.19730 -0.07450 0.01545 -0.05503 0.03856 30 1PX 0.15423 -0.03540 0.00689 0.38546 0.01569 31 1PY 0.01242 -0.00239 0.32955 -0.15922 0.01764 32 1PZ -0.05552 0.18836 0.28184 -0.02755 -0.05400 33 15 H 1S 0.11840 0.01628 0.25661 0.04199 0.01361 34 16 H 1S 0.17004 -0.14387 -0.21767 0.19537 0.05049 11 12 13 14 15 O O O O O Eigenvalues -- -0.51422 -0.47533 -0.45034 -0.42946 -0.41529 1 1 C 1S 0.05210 -0.02615 -0.01637 -0.02055 -0.01023 2 1PX -0.19023 0.05814 0.22096 0.01838 -0.17342 3 1PY 0.10943 0.08997 0.12945 0.32185 0.07547 4 1PZ 0.22219 0.27050 -0.06272 0.06621 -0.30303 5 2 H 1S 0.12008 0.20621 0.12284 0.15962 -0.13788 6 3 H 1S 0.15881 -0.07351 -0.20691 -0.05348 0.14244 7 4 C 1S -0.02840 0.10385 -0.05279 0.02438 0.03580 8 1PX 0.17117 -0.02855 -0.41081 0.05919 0.13368 9 1PY -0.15724 -0.26990 -0.04742 -0.08968 0.32468 10 1PZ -0.09365 -0.12406 -0.21479 -0.24381 -0.21600 11 5 H 1S 0.06617 0.27483 0.22708 0.17792 -0.11113 12 6 C 1S -0.01618 -0.10715 -0.04858 -0.01591 0.03643 13 1PX -0.15302 -0.03475 0.41422 -0.00696 -0.17288 14 1PY -0.14561 0.27128 0.00953 0.11325 0.30114 15 1PZ -0.06257 0.11349 -0.19014 0.24663 -0.24504 16 7 H 1S 0.04415 -0.26691 0.21485 -0.20679 -0.09342 17 8 C 1S 0.05708 0.02776 -0.01289 0.01895 -0.01256 18 1PX 0.08621 0.07006 -0.25299 0.09245 0.15215 19 1PY 0.13164 -0.09117 0.08219 -0.31311 0.13834 20 1PZ 0.23008 -0.27416 -0.05813 -0.09460 -0.30714 21 9 H 1S 0.15079 -0.20835 0.12367 -0.18893 -0.12165 22 10 H 1S 0.09506 0.07418 -0.21797 0.08320 0.13156 23 11 C 1S 0.00074 -0.00177 -0.04079 -0.05616 -0.05000 24 1PX 0.43795 -0.00321 0.12195 0.06404 0.14885 25 1PY -0.15375 0.19958 -0.18433 -0.29286 -0.00401 26 1PZ -0.10003 0.22048 0.21679 -0.16749 0.32199 27 12 H 1S -0.07391 -0.22020 -0.05623 0.18010 -0.14932 28 13 H 1S -0.27941 0.20743 -0.07246 -0.28058 0.03439 29 14 C 1S -0.00355 0.00315 -0.03732 0.05229 -0.05543 30 1PX -0.42248 0.01459 -0.08343 0.02021 -0.13347 31 1PY -0.21869 -0.22223 -0.16579 0.30232 -0.05504 32 1PZ -0.07406 -0.22811 0.24032 0.19371 0.31082 33 15 H 1S -0.28594 -0.21921 -0.04360 0.28390 0.00487 34 16 H 1S -0.07816 0.23074 -0.07706 -0.19892 -0.13225 16 17 18 19 20 O O V V V Eigenvalues -- -0.32184 -0.31744 0.01431 0.04310 0.09229 1 1 C 1S -0.04836 -0.07295 -0.03430 -0.03788 0.04352 2 1PX -0.08164 -0.05336 0.00162 -0.02596 0.00639 3 1PY 0.13359 -0.30586 -0.40793 0.02158 0.31598 4 1PZ -0.31749 0.22530 0.41039 -0.12226 -0.26511 5 2 H 1S -0.09366 -0.09895 -0.02425 -0.04941 0.03452 6 3 H 1S 0.04311 0.02864 0.00790 0.01190 -0.01212 7 4 C 1S -0.00591 -0.02803 -0.00829 -0.02064 0.01163 8 1PX 0.01953 0.06083 -0.00954 0.03859 -0.00931 9 1PY 0.01445 -0.37083 0.25373 -0.28684 -0.25103 10 1PZ -0.00216 0.38060 -0.29251 0.28164 0.31275 11 5 H 1S -0.02654 -0.01165 -0.00646 0.00085 0.00815 12 6 C 1S -0.02429 -0.00868 -0.00957 0.01975 -0.01035 13 1PX -0.01604 -0.02345 -0.01995 0.00016 -0.03571 14 1PY -0.36027 -0.02697 0.22458 0.32374 0.24822 15 1PZ 0.36553 0.03107 -0.26390 -0.32378 -0.30696 16 7 H 1S -0.00866 -0.02367 -0.00625 -0.00437 -0.00472 17 8 C 1S -0.06203 -0.05093 -0.03654 0.03287 -0.03825 18 1PX 0.08580 0.06582 0.04910 -0.01603 0.03907 19 1PY -0.31769 0.12746 -0.40000 -0.08700 -0.29270 20 1PZ 0.27356 -0.28857 0.39396 0.17699 0.25575 21 9 H 1S -0.08277 -0.09251 -0.02897 0.04250 -0.02975 22 10 H 1S 0.03045 0.04153 0.01147 -0.01286 0.01366 23 11 C 1S -0.02516 0.12643 0.03964 0.02552 -0.04507 24 1PX 0.03278 -0.08891 -0.05015 0.00427 -0.00720 25 1PY -0.23222 -0.32844 -0.10584 -0.37636 0.30305 26 1PZ 0.43442 0.07620 0.04853 0.38261 -0.29400 27 12 H 1S -0.07900 0.15781 0.05126 0.00108 -0.03831 28 13 H 1S 0.06702 -0.03159 0.05397 -0.02018 -0.02091 29 14 C 1S 0.12137 -0.00964 0.03303 -0.01933 0.03565 30 1PX 0.12652 0.03346 0.06391 -0.05854 0.03803 31 1PY -0.29341 -0.27385 -0.15146 0.36261 -0.28161 32 1PZ 0.04134 0.42920 0.12835 -0.37286 0.29539 33 15 H 1S -0.04150 0.05651 0.05540 0.02589 0.01195 34 16 H 1S 0.16111 -0.05677 0.04272 0.00475 0.03769 21 22 23 24 25 V V V V V Eigenvalues -- 0.16690 0.19045 0.20604 0.21105 0.21137 1 1 C 1S -0.01326 -0.09000 -0.09450 -0.06929 0.03850 2 1PX 0.19685 -0.01512 -0.02655 -0.18608 0.46101 3 1PY 0.02305 0.27374 -0.01526 -0.22436 -0.11673 4 1PZ 0.00232 0.24847 -0.06952 -0.19600 -0.13648 5 2 H 1S -0.11006 -0.30130 0.11809 0.40571 -0.01021 6 3 H 1S 0.27150 0.10550 0.05123 -0.16711 0.38184 7 4 C 1S 0.23892 0.01042 0.04230 0.06864 -0.21646 8 1PX 0.56195 -0.07028 -0.03940 0.08692 0.13655 9 1PY 0.04979 0.28575 0.01114 -0.10985 -0.19042 10 1PZ 0.01738 0.25603 0.00977 -0.07138 -0.17768 11 5 H 1S 0.08293 0.35705 -0.02651 -0.14511 -0.02538 12 6 C 1S -0.24610 0.00035 0.02163 0.07097 -0.15505 13 1PX 0.56276 0.00809 0.01655 0.14737 -0.08555 14 1PY 0.01642 0.27552 0.01099 0.26406 -0.03027 15 1PZ -0.01633 0.24462 -0.00251 0.20711 -0.04363 16 7 H 1S -0.07474 0.35686 -0.01008 0.17678 0.10892 17 8 C 1S 0.01134 -0.08344 -0.06422 -0.02654 0.06725 18 1PX 0.17928 -0.01741 0.02076 0.14373 -0.40542 19 1PY 0.00105 0.24588 -0.02548 0.26141 0.03105 20 1PZ -0.00171 0.22123 -0.06502 0.23703 0.05025 21 9 H 1S 0.10262 -0.26828 0.09788 -0.25800 -0.28080 22 10 H 1S -0.25297 0.09971 0.03285 -0.10379 0.34686 23 11 C 1S 0.01125 0.02383 -0.04474 -0.03554 0.03357 24 1PX 0.01127 -0.02443 0.05318 0.28783 0.09684 25 1PY 0.01402 -0.03584 -0.31291 0.02052 0.00198 26 1PZ -0.01607 -0.00415 -0.29875 -0.02852 -0.03356 27 12 H 1S -0.01568 -0.06190 -0.36191 0.18514 -0.00321 28 13 H 1S 0.01217 0.02829 0.42356 0.14221 0.05352 29 14 C 1S -0.01035 0.01948 -0.04666 -0.01009 0.02561 30 1PX 0.01594 0.00692 -0.01758 0.25403 0.15239 31 1PY -0.01618 -0.02459 -0.29577 0.02611 0.01159 32 1PZ 0.01213 -0.00858 -0.27290 0.03513 -0.00410 33 15 H 1S -0.00661 0.03502 0.40089 -0.13410 -0.06709 34 16 H 1S 0.00899 -0.04664 -0.34040 -0.10289 -0.11499 26 27 28 29 30 V V V V V Eigenvalues -- 0.21603 0.21949 0.22355 0.22744 0.23522 1 1 C 1S -0.21684 0.13438 0.50278 0.10278 0.10131 2 1PX -0.15203 0.17565 -0.13256 -0.24773 -0.02661 3 1PY 0.19160 0.01874 0.05537 -0.06797 -0.20561 4 1PZ 0.18889 0.01526 0.05941 -0.04007 -0.18549 5 2 H 1S -0.04987 -0.18974 -0.36457 0.05122 0.15174 6 3 H 1S 0.03806 0.05461 -0.43868 -0.29246 -0.11585 7 4 C 1S 0.30156 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12 H 1S 0.18688 0.14141 -0.06711 0.13496 0.01821 28 13 H 1S 0.19374 0.17526 0.11858 0.07101 0.00020 29 14 C 1S -0.00892 -0.06317 0.07784 0.10510 -0.04069 30 1PX 0.33600 0.33169 0.02420 -0.01691 -0.01647 31 1PY 0.08408 0.01957 -0.05937 0.00260 -0.00038 32 1PZ 0.00135 -0.01272 -0.04086 -0.01457 -0.01802 33 15 H 1S -0.21072 -0.13458 0.03357 -0.08635 0.02997 34 16 H 1S -0.14861 -0.13168 -0.14601 -0.06932 0.01998 31 32 33 34 V V V V Eigenvalues -- 0.24091 0.24175 0.24589 0.24726 1 1 C 1S -0.08829 0.19951 -0.08959 0.13666 2 1PX -0.14273 0.09217 0.04883 -0.01311 3 1PY -0.05437 0.08185 0.00742 0.03455 4 1PZ -0.04294 0.09120 0.02489 0.01053 5 2 H 1S 0.15745 -0.25982 0.03218 -0.12513 6 3 H 1S -0.05427 -0.04283 0.06821 -0.07766 7 4 C 1S 0.01113 0.06781 -0.04251 0.02799 8 1PX 0.05289 -0.02043 -0.00245 0.02496 9 1PY 0.14272 -0.22188 0.03303 -0.07678 10 1PZ 0.11579 -0.17875 0.07725 -0.07436 11 5 H 1S 0.14736 -0.26609 0.06822 -0.08355 12 6 C 1S -0.00877 -0.05173 -0.00102 -0.05302 13 1PX 0.06897 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 7 H 1S 0.86294 17 8 C 1S 0.00000 1.11885 18 1PX 0.00000 0.00000 1.09849 19 1PY 0.00000 0.00000 0.00000 1.00341 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.08018 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 9 H 1S 0.82107 22 10 H 1S 0.00000 0.85336 23 11 C 1S 0.00000 0.00000 1.11627 24 1PX 0.00000 0.00000 0.00000 1.04398 25 1PY 0.00000 0.00000 0.00000 0.00000 1.04985 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PZ 1.14001 27 12 H 1S 0.00000 0.80545 28 13 H 1S 0.00000 0.00000 0.86112 29 14 C 1S 0.00000 0.00000 0.00000 1.11712 30 1PX 0.00000 0.00000 0.00000 0.00000 1.03104 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PY 1.05779 32 1PZ 0.00000 1.12909 33 15 H 1S 0.00000 0.00000 0.86137 34 16 H 1S 0.00000 0.00000 0.00000 0.81353 Gross orbital populations: 1 1 1 C 1S 1.11802 2 1PX 1.09481 3 1PY 0.99138 4 1PZ 1.07277 5 2 H 1S 0.81640 6 3 H 1S 0.85433 7 4 C 1S 1.09844 8 1PX 0.98239 9 1PY 1.05556 10 1PZ 1.04473 11 5 H 1S 0.86016 12 6 C 1S 1.09901 13 1PX 0.98330 14 1PY 1.03275 15 1PZ 1.03104 16 7 H 1S 0.86294 17 8 C 1S 1.11885 18 1PX 1.09849 19 1PY 1.00341 20 1PZ 1.08018 21 9 H 1S 0.82107 22 10 H 1S 0.85336 23 11 C 1S 1.11627 24 1PX 1.04398 25 1PY 1.04985 26 1PZ 1.14001 27 12 H 1S 0.80545 28 13 H 1S 0.86112 29 14 C 1S 1.11712 30 1PX 1.03104 31 1PY 1.05779 32 1PZ 1.12909 33 15 H 1S 0.86137 34 16 H 1S 0.81353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.276988 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.816397 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854328 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.181123 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860160 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146100 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862936 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.300927 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821072 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853362 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.350110 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805451 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861115 0.000000 0.000000 0.000000 14 C 0.000000 4.335025 0.000000 0.000000 15 H 0.000000 0.000000 0.861371 0.000000 16 H 0.000000 0.000000 0.000000 0.813534 Mulliken charges: 1 1 C -0.276988 2 H 0.183603 3 H 0.145672 4 C -0.181123 5 H 0.139840 6 C -0.146100 7 H 0.137064 8 C -0.300927 9 H 0.178928 10 H 0.146638 11 C -0.350110 12 H 0.194549 13 H 0.138885 14 C -0.335025 15 H 0.138629 16 H 0.186466 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052287 4 C -0.041283 6 C -0.009036 8 C 0.024639 11 C -0.016676 14 C -0.009930 APT charges: 1 1 C -0.276988 2 H 0.183603 3 H 0.145672 4 C -0.181123 5 H 0.139840 6 C -0.146100 7 H 0.137064 8 C -0.300927 9 H 0.178928 10 H 0.146638 11 C -0.350110 12 H 0.194549 13 H 0.138885 14 C -0.335025 15 H 0.138629 16 H 0.186466 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052287 4 C -0.041283 6 C -0.009036 8 C 0.024639 11 C -0.016676 14 C -0.009930 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0905 Y= 0.0709 Z= 0.4144 Tot= 0.4301 N-N= 1.484631743744D+02 E-N=-2.541636142629D+02 KE=-2.118742379549D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.141544 -1.160056 2 O -1.000365 -1.009097 3 O -0.937005 -0.948797 4 O -0.803785 -0.806637 5 O -0.760299 -0.768871 6 O -0.654099 -0.674504 7 O -0.627098 -0.615891 8 O -0.614059 -0.612863 9 O -0.555864 -0.510980 10 O -0.523793 -0.514595 11 O -0.514218 -0.486489 12 O -0.475333 -0.502659 13 O -0.450339 -0.448025 14 O -0.429457 -0.448351 15 O -0.415291 -0.410317 16 O -0.321837 -0.339151 17 O -0.317444 -0.336430 18 V 0.014306 -0.256591 19 V 0.043101 -0.242674 20 V 0.092290 -0.215273 21 V 0.166904 -0.192397 22 V 0.190452 -0.212664 23 V 0.206037 -0.242819 24 V 0.211049 -0.192389 25 V 0.211373 -0.191689 26 V 0.216029 -0.175324 27 V 0.219487 -0.215136 28 V 0.223555 -0.238942 29 V 0.227443 -0.214034 30 V 0.235220 -0.202062 31 V 0.240908 -0.210399 32 V 0.241750 -0.199653 33 V 0.245893 -0.222123 34 V 0.247256 -0.216431 Total kinetic energy from orbitals=-2.118742379549D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.708 1.358 41.292 -0.821 11.042 20.815 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 0.021265431 -0.018176595 -0.057330924 2 1 0.016410755 0.006579397 -0.041993479 3 1 0.001641827 -0.003353689 -0.001854683 4 6 -0.065953555 -0.003822666 -0.048541417 5 1 -0.000336870 0.000511946 -0.000304572 6 6 -0.016295355 -0.056941282 -0.044460313 7 1 0.000270655 -0.000425372 -0.000149728 8 6 -0.010178972 0.025042334 -0.047685149 9 1 0.007474256 0.012972062 -0.035092117 10 1 -0.001900704 0.001668662 -0.000549596 11 6 0.036001594 0.002388877 0.066216631 12 1 0.001227943 -0.010707058 0.068363032 13 1 0.005817723 0.005630936 0.012340863 14 6 0.004399543 0.034239384 0.060698082 15 1 0.005651168 0.003220164 0.010943546 16 1 -0.005495438 0.001172901 0.059399824 ------------------------------------------------------------------- Cartesian Forces: Max 0.068363032 RMS 0.029625348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097884340 RMS 0.027036672 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02005 -0.00085 0.00581 0.00781 0.00935 Eigenvalues --- 0.01267 0.01311 0.01489 0.01676 0.01894 Eigenvalues --- 0.02188 0.02309 0.03086 0.03922 0.04718 Eigenvalues --- 0.05173 0.05850 0.06707 0.06909 0.07372 Eigenvalues --- 0.08644 0.09311 0.10403 0.11104 0.11779 Eigenvalues --- 0.12466 0.14424 0.20605 0.22496 0.23320 Eigenvalues --- 0.24606 0.25832 0.26038 0.26326 0.27670 Eigenvalues --- 0.27983 0.28364 0.32357 0.40480 0.70915 Eigenvalues --- 0.72165 0.81866 Eigenvectors required to have negative eigenvalues: D8 D4 D22 D3 A8 1 -0.25850 0.23768 0.23602 0.22606 -0.21367 D38 A3 D39 D17 A27 1 -0.20358 0.19832 -0.19115 -0.18831 0.18630 RFO step: Lambda0=1.186011760D-02 Lambda=-1.25519269D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.04450604 RMS(Int)= 0.00322759 Iteration 2 RMS(Cart)= 0.00337604 RMS(Int)= 0.00145998 Iteration 3 RMS(Cart)= 0.00001270 RMS(Int)= 0.00145991 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00145991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 0.02820 0.00000 0.00685 0.00626 2.04848 R2 2.04160 0.00368 0.00000 -0.00486 -0.00486 2.03674 R3 2.52336 0.06410 0.00000 0.02335 0.02278 2.54613 R4 3.16593 0.09788 0.00000 0.10174 0.10014 3.26608 R5 3.31255 0.04998 0.00000 0.11317 0.11407 3.42662 R6 3.27506 0.01240 0.00000 0.14952 0.15009 3.42515 R7 2.06886 -0.00030 0.00000 -0.00269 -0.00269 2.06617 R8 2.77478 -0.00782 0.00000 -0.01699 -0.01730 2.75748 R9 2.06885 -0.00016 0.00000 -0.00030 -0.00030 2.06855 R10 2.52336 0.05279 0.00000 0.00823 0.00845 2.53181 R11 2.04222 0.03619 0.00000 0.01835 0.01891 2.06113 R12 2.04160 0.00250 0.00000 0.00008 0.00008 2.04168 R13 3.41801 0.07505 0.00000 0.07217 0.07300 3.49100 R14 3.35888 0.04678 0.00000 -0.00285 -0.00379 3.35509 R15 2.04418 0.03075 0.00000 0.00167 0.00142 2.04559 R16 2.04416 -0.01147 0.00000 0.00093 0.00230 2.04646 R17 2.50826 0.03451 0.00000 0.01488 0.01521 2.52347 R18 2.04418 -0.02092 0.00000 -0.00042 -0.00082 2.04335 R19 2.04416 0.00603 0.00000 0.00186 0.00186 2.04602 A1 1.97496 -0.00193 0.00000 0.06676 0.06696 2.04192 A2 2.16083 0.00552 0.00000 -0.07555 -0.08033 2.08050 A3 1.68538 -0.03620 0.00000 0.04660 0.04812 1.73351 A4 2.14739 -0.00359 0.00000 0.00878 0.00826 2.15565 A5 1.67882 -0.00854 0.00000 -0.02583 -0.02891 1.64990 A6 1.36772 0.06717 0.00000 0.05798 0.06356 1.43128 A7 1.44526 0.03342 0.00000 -0.03633 -0.03910 1.40616 A8 1.81604 0.03469 0.00000 -0.08546 -0.08644 1.72960 A9 2.10106 0.00057 0.00000 0.00276 0.00350 2.10456 A10 2.18680 -0.00003 0.00000 -0.00883 -0.01068 2.17611 A11 1.99533 -0.00054 0.00000 0.00606 0.00688 2.00221 A12 1.99532 0.00205 0.00000 0.00549 0.00590 2.00122 A13 2.18679 -0.00509 0.00000 0.00014 -0.00074 2.18605 A14 2.10107 0.00304 0.00000 -0.00563 -0.00519 2.09588 A15 2.16083 0.00095 0.00000 0.01510 0.01513 2.17595 A16 2.14739 -0.00084 0.00000 -0.00585 -0.00587 2.14153 A17 1.97496 -0.00011 0.00000 -0.00924 -0.00926 1.96570 A18 1.45816 0.08003 0.00000 0.04073 0.04396 1.50212 A19 1.80714 0.05983 0.00000 0.05348 0.05550 1.86264 A20 1.60925 -0.01009 0.00000 0.04053 0.04045 1.64970 A21 1.83514 0.01806 0.00000 -0.04476 -0.04390 1.79124 A22 1.97257 0.00660 0.00000 0.00314 0.00245 1.97502 A23 2.15530 -0.00972 0.00000 0.01216 0.01175 2.16705 A24 2.15531 0.00312 0.00000 -0.01530 -0.01453 2.14078 A25 1.51265 0.01045 0.00000 -0.03094 -0.03288 1.47978 A26 1.82462 -0.02938 0.00000 -0.02300 -0.02315 1.80147 A27 1.62140 0.04073 0.00000 0.02552 0.02615 1.64755 A28 2.15530 0.01648 0.00000 -0.01608 -0.01590 2.13940 A29 2.15531 -0.00866 0.00000 0.00984 0.00954 2.16485 A30 1.97257 -0.00782 0.00000 0.00624 0.00593 1.97850 D1 -1.87832 0.02194 0.00000 0.04114 0.03947 -1.83885 D2 -1.36390 0.00963 0.00000 0.04250 0.04051 -1.32339 D3 1.26327 0.05271 0.00000 0.14667 0.14411 1.40738 D4 1.77769 0.04040 0.00000 0.14803 0.14515 1.92284 D5 -0.13948 -0.00427 0.00000 0.04639 0.04580 -0.09368 D6 0.37494 -0.01657 0.00000 0.04774 0.04684 0.42178 D7 3.14159 -0.01918 0.00000 -0.07879 -0.07502 3.06657 D8 0.00000 -0.00905 0.00000 -0.10639 -0.10307 -0.10307 D9 0.00000 0.01457 0.00000 0.03695 0.03684 0.03684 D10 3.14159 0.02470 0.00000 0.00935 0.00878 -3.13281 D11 -1.56819 -0.01956 0.00000 0.03231 0.03150 -1.53669 D12 1.57340 -0.00943 0.00000 0.00470 0.00345 1.57685 D13 0.22581 0.00782 0.00000 -0.06889 -0.06997 0.15584 D14 2.21977 -0.00183 0.00000 0.00271 0.00118 2.22095 D15 -1.92509 -0.00418 0.00000 0.01605 0.01376 -1.91134 D16 0.21574 0.01097 0.00000 -0.06638 -0.06736 0.14838 D17 -1.97684 0.02059 0.00000 -0.08313 -0.08283 -2.05967 D18 3.14159 -0.01860 0.00000 -0.00418 -0.00251 3.13908 D19 0.00000 -0.02551 0.00000 -0.01320 -0.01098 -0.01098 D20 0.00000 -0.00902 0.00000 -0.03032 -0.02909 -0.02909 D21 3.14159 -0.01593 0.00000 -0.03933 -0.03757 3.10402 D22 0.00000 -0.00524 0.00000 -0.00171 -0.00021 -0.00021 D23 3.14159 -0.00604 0.00000 0.00124 0.00125 -3.14035 D24 3.14159 -0.01254 0.00000 -0.01123 -0.00911 3.13248 D25 0.00000 -0.01334 0.00000 -0.00829 -0.00765 -0.00765 D26 -1.22285 -0.01387 0.00000 -0.00388 -0.00461 -1.22746 D27 -1.72992 -0.00782 0.00000 0.01211 0.01082 -1.71909 D28 1.91875 -0.01314 0.00000 -0.00656 -0.00594 1.91281 D29 1.41167 -0.00709 0.00000 0.00942 0.00950 1.42117 D30 1.99501 -0.02380 0.00000 -0.03081 -0.03150 1.96351 D31 -0.19935 -0.02178 0.00000 -0.04463 -0.04484 -0.24420 D32 -0.13767 -0.00506 0.00000 0.04634 0.04569 -0.09198 D33 -1.36263 0.01384 0.00000 -0.00339 -0.00303 -1.36567 D34 1.77896 0.00723 0.00000 0.02369 0.02427 1.80323 D35 -0.00767 -0.00532 0.00000 -0.02996 -0.03060 -0.03827 D36 -1.34196 0.01650 0.00000 0.02383 0.02314 -1.31881 D37 1.79963 0.02099 0.00000 -0.01037 -0.01062 1.78901 D38 -1.80730 -0.00167 0.00000 -0.05363 -0.05413 -1.86144 D39 3.14159 0.02015 0.00000 0.00016 -0.00039 3.14120 D40 0.00000 0.02464 0.00000 -0.03405 -0.03416 -0.03416 D41 1.33429 -0.00897 0.00000 -0.02375 -0.02432 1.30997 D42 0.00000 0.01285 0.00000 0.03004 0.02942 0.02942 D43 3.14159 0.01734 0.00000 -0.00416 -0.00434 3.13725 Item Value Threshold Converged? Maximum Force 0.097884 0.000450 NO RMS Force 0.027037 0.000300 NO Maximum Displacement 0.196623 0.001800 NO RMS Displacement 0.046622 0.001200 NO Predicted change in Energy=-4.079146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419037 -1.438920 0.427899 2 1 0 -0.942879 -0.468546 0.345888 3 1 0 -0.773044 -2.301619 0.437087 4 6 0 -2.763578 -1.516829 0.389083 5 1 0 -3.265026 -2.488375 0.399383 6 6 0 -3.661576 -0.366919 0.365249 7 1 0 -4.726165 -0.619391 0.331688 8 6 0 -3.276047 0.915939 0.390591 9 1 0 -2.239092 1.251505 0.432450 10 1 0 -3.978183 1.736889 0.372424 11 6 0 -1.395646 -0.430000 2.101316 12 1 0 -1.707495 -1.466141 2.131773 13 1 0 -0.321042 -0.310227 2.041013 14 6 0 -2.233948 0.607554 2.163934 15 1 0 -1.894003 1.633514 2.131613 16 1 0 -3.311085 0.513798 2.220840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084009 0.000000 3 H 1.077795 1.843181 0.000000 4 C 1.347356 2.101358 2.140193 0.000000 5 H 2.123639 3.078138 2.499254 1.093370 0.000000 6 C 2.486381 2.720664 3.477332 1.459198 2.158469 7 H 3.408516 3.786319 4.297460 2.158804 2.373312 8 C 2.999206 2.713387 4.076747 2.486158 3.404343 9 H 2.812631 2.155513 3.843697 2.817914 3.878187 10 H 4.078978 3.752028 5.156223 3.473070 4.285110 11 C 1.954173 1.813287 2.580745 2.446257 3.260071 12 H 1.728333 2.183854 2.107885 2.038344 2.544020 13 H 2.254258 1.812511 2.596637 3.186022 4.013267 14 C 2.804631 2.475912 3.685041 2.818440 3.709655 15 H 3.545149 2.917552 4.428683 3.703678 4.676568 16 H 3.256929 3.176294 4.189271 2.789003 3.511818 6 7 8 9 10 6 C 0.000000 7 H 1.094632 0.000000 8 C 1.339776 2.112712 0.000000 9 H 2.155754 3.113831 1.090704 0.000000 10 H 2.127510 2.472487 1.080409 1.806554 0.000000 11 C 2.855232 3.776217 2.876463 2.514751 3.788663 12 H 2.854352 3.615199 3.341612 3.248983 4.302409 13 H 3.737722 4.735239 3.599921 2.950491 4.511047 14 C 2.494592 3.327713 2.079860 1.847359 2.743585 15 H 3.200951 4.041838 2.335833 1.775435 2.729329 16 H 2.083681 2.618294 1.874235 2.211724 2.314651 11 12 13 14 15 11 C 0.000000 12 H 1.082481 0.000000 13 H 1.082938 1.807381 0.000000 14 C 1.335362 2.139719 2.125239 0.000000 15 H 2.123056 3.105261 2.502108 1.081296 0.000000 16 H 2.138679 2.549429 3.106720 1.082707 1.808272 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 -1.424698 -0.500159 0.506359 2 1 0 -1.043554 0.213074 1.228235 3 1 0 -2.490818 -0.657533 0.490137 4 6 0 -0.554849 -1.223130 -0.225791 5 1 0 -0.912513 -1.997794 -0.909479 6 6 0 0.892669 -1.039154 -0.215710 7 1 0 1.444097 -1.719128 -0.872811 8 6 0 1.550874 -0.124390 0.508840 9 1 0 1.077516 0.593765 1.179526 10 1 0 2.626270 -0.023491 0.483830 11 6 0 -0.876029 1.201280 -0.282856 12 1 0 -1.412286 0.496650 -0.905504 13 1 0 -1.520885 1.749189 0.392947 14 6 0 0.441107 1.410528 -0.350381 15 1 0 0.950932 2.121919 0.284601 16 1 0 1.106793 0.873494 -1.014241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6564032 4.2222946 2.5935765 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 147.4284784153 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999260 -0.007739 -0.004199 -0.037446 Ang= -4.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.205045368296 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0097 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 0.001030845 -0.010450874 -0.053620425 2 1 0.016561662 0.002172349 -0.034564406 3 1 0.002082385 -0.001462222 -0.000783070 4 6 -0.041873326 -0.007215920 -0.035047188 5 1 0.000157781 0.000206667 0.000002265 6 6 -0.009660427 -0.035791113 -0.030691009 7 1 0.000206239 -0.000251418 -0.000149553 8 6 -0.006741288 0.016741790 -0.033843394 9 1 0.001345555 0.008157339 -0.030274946 10 1 -0.001218227 0.000935295 0.000117495 11 6 0.026487569 0.005626580 0.055645118 12 1 0.000735867 -0.007133881 0.055341854 13 1 0.005156047 0.004760086 0.011273115 14 6 0.003223666 0.020583995 0.045078167 15 1 0.004137631 0.003273484 0.010196319 16 1 -0.001631980 -0.000152159 0.041319658 ------------------------------------------------------------------- Cartesian Forces: Max 0.055645118 RMS 0.022221841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076496865 RMS 0.019616529 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.01679 0.00476 0.00597 0.00814 0.00961 Eigenvalues --- 0.01274 0.01340 0.01501 0.01680 0.01895 Eigenvalues --- 0.02188 0.02310 0.03084 0.03888 0.04666 Eigenvalues --- 0.05178 0.05822 0.06728 0.06908 0.07354 Eigenvalues --- 0.08665 0.09309 0.10371 0.11106 0.11776 Eigenvalues --- 0.12454 0.14411 0.20562 0.22478 0.23274 Eigenvalues --- 0.24604 0.25830 0.26009 0.26311 0.27664 Eigenvalues --- 0.27979 0.28350 0.32195 0.40013 0.70839 Eigenvalues --- 0.72141 0.81596 Eigenvectors required to have negative eigenvalues: D22 D43 A27 D37 D39 1 -0.28069 -0.23804 -0.22179 -0.22132 0.21948 D8 D26 D38 A18 D27 1 0.21772 0.21696 0.20340 0.19426 0.18760 RFO step: Lambda0=1.032552875D-02 Lambda=-8.39783543D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04193503 RMS(Int)= 0.00162302 Iteration 2 RMS(Cart)= 0.00160004 RMS(Int)= 0.00060154 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00060153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04848 0.01914 0.00000 0.00469 0.00435 2.05283 R2 2.03674 0.00241 0.00000 -0.00088 -0.00088 2.03586 R3 2.54613 0.04128 0.00000 0.02277 0.02270 2.56883 R4 3.26608 0.07650 0.00000 0.14042 0.13961 3.40568 R5 3.42662 0.04268 0.00000 0.09593 0.09692 3.52353 R6 3.42515 0.01286 0.00000 0.09630 0.09634 3.52149 R7 2.06617 -0.00026 0.00000 -0.00194 -0.00194 2.06423 R8 2.75748 -0.00438 0.00000 -0.03391 -0.03392 2.72356 R9 2.06855 -0.00014 0.00000 -0.00151 -0.00151 2.06705 R10 2.53181 0.03450 0.00000 0.01947 0.01952 2.55133 R11 2.06113 0.02528 0.00000 -0.01558 -0.01549 2.04564 R12 2.04168 0.00150 0.00000 0.00256 0.00256 2.04423 R13 3.49100 0.05636 0.00000 0.09605 0.09627 3.58727 R14 3.35509 0.03550 0.00000 0.07767 0.07738 3.43247 R15 2.04559 0.02162 0.00000 -0.00917 -0.00908 2.03651 R16 2.04646 -0.00799 0.00000 0.00139 0.00151 2.04797 R17 2.52347 0.02189 0.00000 0.02591 0.02594 2.54941 R18 2.04335 -0.01408 0.00000 -0.00263 -0.00289 2.04046 R19 2.04602 0.00381 0.00000 0.01208 0.01208 2.05810 A1 2.04192 -0.00163 0.00000 0.02902 0.02898 2.07090 A2 2.08050 0.00280 0.00000 -0.02801 -0.03020 2.05031 A3 1.73351 -0.02597 0.00000 0.02970 0.03013 1.76364 A4 2.15565 -0.00323 0.00000 -0.00803 -0.00817 2.14748 A5 1.64990 -0.00524 0.00000 -0.03093 -0.03139 1.61852 A6 1.43128 0.04841 0.00000 0.06173 0.06294 1.49422 A7 1.40616 0.02393 0.00000 -0.03227 -0.03302 1.37314 A8 1.72960 0.02494 0.00000 -0.03882 -0.03903 1.69057 A9 2.10456 0.00061 0.00000 -0.00405 -0.00376 2.10080 A10 2.17611 -0.00070 0.00000 -0.01091 -0.01191 2.16421 A11 2.00221 0.00024 0.00000 0.01433 0.01469 2.01689 A12 2.00122 0.00107 0.00000 0.02074 0.02076 2.02198 A13 2.18605 -0.00261 0.00000 -0.00837 -0.00943 2.17663 A14 2.09588 0.00151 0.00000 -0.01271 -0.01260 2.08328 A15 2.17595 0.00155 0.00000 0.01403 0.01272 2.18867 A16 2.14153 -0.00108 0.00000 -0.02012 -0.02023 2.12130 A17 1.96570 -0.00046 0.00000 0.00616 0.00601 1.97172 A18 1.50212 0.05710 0.00000 -0.02118 -0.02056 1.48156 A19 1.86264 0.04227 0.00000 -0.02782 -0.02673 1.83591 A20 1.64970 -0.00716 0.00000 0.05587 0.05598 1.70568 A21 1.79124 0.01349 0.00000 -0.01913 -0.01884 1.77240 A22 1.97502 0.00547 0.00000 0.02287 0.02266 1.99767 A23 2.16705 -0.00830 0.00000 0.00220 0.00133 2.16839 A24 2.14078 0.00296 0.00000 -0.02630 -0.02639 2.11439 A25 1.47978 0.00791 0.00000 -0.05057 -0.05056 1.42921 A26 1.80147 -0.01993 0.00000 -0.02849 -0.02825 1.77322 A27 1.64755 0.02836 0.00000 0.09527 0.09600 1.74355 A28 2.13940 0.01127 0.00000 -0.01249 -0.01289 2.12651 A29 2.16485 -0.00666 0.00000 -0.02730 -0.02809 2.13676 A30 1.97850 -0.00455 0.00000 0.04158 0.04087 2.01938 D1 -1.83885 0.01707 0.00000 0.02272 0.02197 -1.81688 D2 -1.32339 0.00747 0.00000 0.00648 0.00625 -1.31714 D3 1.40738 0.03834 0.00000 0.09470 0.09382 1.50120 D4 1.92284 0.02874 0.00000 0.07846 0.07810 2.00094 D5 -0.09368 -0.00356 0.00000 0.01078 0.01040 -0.08328 D6 0.42178 -0.01316 0.00000 -0.00546 -0.00532 0.41646 D7 3.06657 -0.01164 0.00000 -0.05589 -0.05440 3.01217 D8 -0.10307 -0.00505 0.00000 -0.08464 -0.08319 -0.18626 D9 0.03684 0.01095 0.00000 0.01884 0.01860 0.05543 D10 -3.13281 0.01754 0.00000 -0.00990 -0.01019 3.14018 D11 -1.53669 -0.01521 0.00000 0.01421 0.01416 -1.52253 D12 1.57685 -0.00862 0.00000 -0.01453 -0.01463 1.56222 D13 0.15584 0.00676 0.00000 -0.01304 -0.01281 0.14303 D14 2.22095 -0.00076 0.00000 0.01504 0.01470 2.23565 D15 -1.91134 -0.00328 0.00000 0.01069 0.00957 -1.90177 D16 0.14838 0.00814 0.00000 -0.01012 -0.01016 0.13822 D17 -2.05967 0.01577 0.00000 -0.02624 -0.02554 -2.08521 D18 3.13908 -0.01219 0.00000 0.03093 0.03189 -3.11221 D19 -0.01098 -0.01710 0.00000 -0.01578 -0.01491 -0.02589 D20 -0.02909 -0.00594 0.00000 0.00345 0.00411 -0.02498 D21 3.10402 -0.01085 0.00000 -0.04326 -0.04268 3.06134 D22 -0.00021 -0.00306 0.00000 0.09443 0.09455 0.09434 D23 -3.14035 -0.00360 0.00000 0.03016 0.03013 -3.11022 D24 3.13248 -0.00822 0.00000 0.04552 0.04638 -3.10433 D25 -0.00765 -0.00877 0.00000 -0.01875 -0.01805 -0.02570 D26 -1.22746 -0.00877 0.00000 -0.08598 -0.08650 -1.31396 D27 -1.71909 -0.00607 0.00000 -0.06802 -0.06884 -1.78793 D28 1.91281 -0.00828 0.00000 -0.02741 -0.02689 1.88592 D29 1.42117 -0.00558 0.00000 -0.00944 -0.00923 1.41194 D30 1.96351 -0.01646 0.00000 0.00386 0.00290 1.96641 D31 -0.24420 -0.01392 0.00000 0.00727 0.00691 -0.23729 D32 -0.09198 -0.00402 0.00000 0.01007 0.00963 -0.08235 D33 -1.36567 0.01032 0.00000 -0.02198 -0.02283 -1.38850 D34 1.80323 0.00491 0.00000 0.02837 0.02874 1.83197 D35 -0.03827 -0.00320 0.00000 -0.01121 -0.01134 -0.04960 D36 -1.31881 0.01258 0.00000 0.00689 0.00678 -1.31203 D37 1.78901 0.01510 0.00000 0.07741 0.07727 1.86628 D38 -1.86144 -0.00093 0.00000 -0.06883 -0.06904 -1.93048 D39 3.14120 0.01485 0.00000 -0.05073 -0.05092 3.09028 D40 -0.03416 0.01737 0.00000 0.01979 0.01956 -0.01459 D41 1.30997 -0.00685 0.00000 -0.01464 -0.01496 1.29501 D42 0.02942 0.00893 0.00000 0.00346 0.00316 0.03259 D43 3.13725 0.01145 0.00000 0.07398 0.07365 -3.07229 Item Value Threshold Converged? Maximum Force 0.076497 0.000450 NO RMS Force 0.019617 0.000300 NO Maximum Displacement 0.240103 0.001800 NO RMS Displacement 0.042587 0.001200 NO Predicted change in Energy=-2.992714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431551 -1.436922 0.434022 2 1 0 -0.982770 -0.457206 0.296816 3 1 0 -0.788106 -2.300533 0.462167 4 6 0 -2.785529 -1.523849 0.349932 5 1 0 -3.277938 -2.498865 0.359353 6 6 0 -3.665588 -0.383105 0.312595 7 1 0 -4.735479 -0.607221 0.272875 8 6 0 -3.260812 0.902872 0.384751 9 1 0 -2.231062 1.236506 0.395666 10 1 0 -3.969397 1.720243 0.380649 11 6 0 -1.380735 -0.425817 2.118154 12 1 0 -1.679580 -1.456306 2.218977 13 1 0 -0.311432 -0.275719 2.025680 14 6 0 -2.228532 0.621042 2.191423 15 1 0 -1.880311 1.641346 2.131273 16 1 0 -3.299024 0.495764 2.347897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086312 0.000000 3 H 1.077329 1.860938 0.000000 4 C 1.359368 2.095349 2.146051 0.000000 5 H 2.131300 3.072471 2.499834 1.092342 0.000000 6 C 2.473094 2.683888 3.461041 1.441248 2.151487 7 H 3.410324 3.755783 4.299407 2.156027 2.389607 8 C 2.970397 2.654622 4.047477 2.473071 3.401875 9 H 2.790682 2.106339 3.820626 2.815863 3.879467 10 H 4.051074 3.697060 5.127758 3.453494 4.275447 11 C 1.964998 1.864573 2.570615 2.511121 3.315161 12 H 1.802210 2.275621 2.143321 2.172789 2.664560 13 H 2.266371 1.863493 2.602242 3.238381 4.064380 14 C 2.821145 2.510793 3.687920 2.881301 3.767168 15 H 3.543696 2.928265 4.417831 3.743134 4.715338 16 H 3.299341 3.237301 4.204755 2.886932 3.594796 6 7 8 9 10 6 C 0.000000 7 H 1.093834 0.000000 8 C 1.350107 2.113656 0.000000 9 H 2.165157 3.112316 1.082504 0.000000 10 H 2.126266 2.452669 1.081761 1.804449 0.000000 11 C 2.912460 3.833050 2.881803 2.540342 3.784927 12 H 2.954705 3.721126 3.380888 3.298459 4.325873 13 H 3.767831 4.770159 3.574992 2.937473 4.480033 14 C 2.569716 3.387366 2.099784 1.898301 2.741853 15 H 3.254720 4.081872 2.345520 1.816385 2.726754 16 H 2.247050 2.754214 2.005278 2.345304 2.412222 11 12 13 14 15 11 C 0.000000 12 H 1.077675 0.000000 13 H 1.083738 1.817410 0.000000 14 C 1.349089 2.148833 2.122951 0.000000 15 H 2.126714 3.105388 2.479449 1.079766 0.000000 16 H 2.140544 2.539645 3.102372 1.089097 1.836309 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 -1.374268 -0.598540 0.493988 2 1 0 -1.003438 0.084857 1.252623 3 1 0 -2.428926 -0.816633 0.466247 4 6 0 -0.455068 -1.290179 -0.230297 5 1 0 -0.772626 -2.076248 -0.919111 6 6 0 0.959557 -1.015178 -0.210191 7 1 0 1.575520 -1.636106 -0.867086 8 6 0 1.540486 -0.026352 0.502223 9 1 0 1.032420 0.622959 1.203707 10 1 0 2.606413 0.152483 0.457224 11 6 0 -0.967582 1.167843 -0.264772 12 1 0 -1.474791 0.494077 -0.935713 13 1 0 -1.614231 1.654768 0.455808 14 6 0 0.343364 1.475872 -0.345902 15 1 0 0.802341 2.192420 0.318774 16 1 0 0.998381 1.046629 -1.102761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4817525 4.2525346 2.5502909 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 146.6891826520 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999413 -0.004998 -0.001525 -0.033855 Ang= -3.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.174419277752 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0083 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 -0.009879939 -0.004515957 -0.044213600 2 1 0.015617528 -0.000652760 -0.029131613 3 1 0.002271847 -0.000042197 -0.000026108 4 6 -0.022567301 -0.010210128 -0.024422827 5 1 0.000285272 -0.000113582 0.000116277 6 6 -0.007025911 -0.017183348 -0.019253166 7 1 0.000112274 -0.000819925 -0.000494892 8 6 -0.008670562 0.007227794 -0.023528375 9 1 0.002833771 0.006406475 -0.026013420 10 1 -0.000159492 0.000833604 0.001009586 11 6 0.017943504 0.009969329 0.042943866 12 1 0.000244809 -0.005832462 0.043581847 13 1 0.004571603 0.002739333 0.009666585 14 6 -0.001052029 0.007006796 0.034029136 15 1 0.001985254 0.003175801 0.009207675 16 1 0.003489372 0.002011228 0.026529028 ------------------------------------------------------------------- Cartesian Forces: Max 0.044213600 RMS 0.016364154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057670413 RMS 0.013670373 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.00488 0.00486 0.00655 0.00810 0.00948 Eigenvalues --- 0.01272 0.01454 0.01536 0.01705 0.01894 Eigenvalues --- 0.02188 0.02323 0.03088 0.03833 0.04583 Eigenvalues --- 0.05197 0.05778 0.06773 0.06888 0.07353 Eigenvalues --- 0.08721 0.09307 0.10250 0.11130 0.11749 Eigenvalues --- 0.12420 0.14367 0.20471 0.22408 0.23145 Eigenvalues --- 0.24579 0.25827 0.25893 0.26292 0.27618 Eigenvalues --- 0.27967 0.28325 0.31394 0.38743 0.70629 Eigenvalues --- 0.72056 0.80815 Eigenvectors required to have negative eigenvalues: D43 D37 D22 D39 A27 1 -0.29913 -0.29658 -0.29286 0.24846 -0.24151 D26 D38 D27 A18 A20 1 0.23779 0.20825 0.20421 0.19725 -0.18993 RFO step: Lambda0=1.152823944D-02 Lambda=-5.78268407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.03955935 RMS(Int)= 0.00193079 Iteration 2 RMS(Cart)= 0.00159498 RMS(Int)= 0.00073933 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00073932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05283 0.01241 0.00000 0.00395 0.00370 2.05653 R2 2.03586 0.00139 0.00000 0.00220 0.00220 2.03806 R3 2.56883 0.02461 0.00000 0.02141 0.02181 2.59064 R4 3.40568 0.05767 0.00000 0.14730 0.14646 3.55214 R5 3.52353 0.03354 0.00000 0.05619 0.05699 3.58053 R6 3.52149 0.01172 0.00000 0.04133 0.04142 3.56291 R7 2.06423 -0.00003 0.00000 -0.00205 -0.00205 2.06217 R8 2.72356 0.00071 0.00000 -0.03307 -0.03291 2.69065 R9 2.06705 0.00008 0.00000 -0.00226 -0.00226 2.06478 R10 2.55133 0.02074 0.00000 0.02156 0.02133 2.57266 R11 2.04564 0.01861 0.00000 -0.01910 -0.01950 2.02614 R12 2.04423 0.00073 0.00000 0.00330 0.00330 2.04753 R13 3.58727 0.04125 0.00000 0.07694 0.07724 3.66451 R14 3.43247 0.02618 0.00000 0.09328 0.09297 3.52544 R15 2.03651 0.01478 0.00000 -0.01280 -0.01233 2.02418 R16 2.04797 -0.00504 0.00000 0.00202 0.00201 2.04997 R17 2.54941 0.01176 0.00000 0.02827 0.02812 2.57753 R18 2.04046 -0.00916 0.00000 -0.00365 -0.00382 2.03665 R19 2.05810 0.00015 0.00000 0.00660 0.00660 2.06470 A1 2.07090 -0.00233 0.00000 -0.00773 -0.00756 2.06335 A2 2.05031 0.00283 0.00000 0.01569 0.01454 2.06485 A3 1.76364 -0.01779 0.00000 0.02811 0.02718 1.79082 A4 2.14748 -0.00276 0.00000 -0.01575 -0.01574 2.13174 A5 1.61852 -0.00309 0.00000 -0.03076 -0.03021 1.58831 A6 1.49422 0.03263 0.00000 0.04599 0.04525 1.53948 A7 1.37314 0.01646 0.00000 -0.03730 -0.03749 1.33565 A8 1.69057 0.01678 0.00000 -0.02293 -0.02310 1.66746 A9 2.10080 0.00054 0.00000 -0.00534 -0.00523 2.09557 A10 2.16421 -0.00089 0.00000 -0.01650 -0.01711 2.14710 A11 2.01689 0.00053 0.00000 0.02054 0.02070 2.03759 A12 2.02198 0.00013 0.00000 0.02323 0.02329 2.04527 A13 2.17663 -0.00147 0.00000 -0.01680 -0.01841 2.15821 A14 2.08328 0.00119 0.00000 -0.00908 -0.00889 2.07439 A15 2.18867 0.00087 0.00000 0.01478 0.01197 2.20064 A16 2.12130 -0.00023 0.00000 -0.02077 -0.02063 2.10067 A17 1.97172 -0.00064 0.00000 0.00206 0.00213 1.97385 A18 1.48156 0.03878 0.00000 -0.05632 -0.05688 1.42468 A19 1.83591 0.02845 0.00000 -0.05758 -0.05678 1.77913 A20 1.70568 -0.00476 0.00000 0.08184 0.08193 1.78761 A21 1.77240 0.00950 0.00000 -0.00419 -0.00442 1.76798 A22 1.99767 0.00346 0.00000 0.02489 0.02396 2.02163 A23 2.16839 -0.00649 0.00000 0.00008 -0.00190 2.16649 A24 2.11439 0.00333 0.00000 -0.03117 -0.03191 2.08247 A25 1.42921 0.00517 0.00000 -0.07620 -0.07546 1.35376 A26 1.77322 -0.01255 0.00000 -0.02400 -0.02372 1.74950 A27 1.74355 0.01842 0.00000 0.11372 0.11466 1.85821 A28 2.12651 0.00792 0.00000 -0.01347 -0.01517 2.11135 A29 2.13676 -0.00392 0.00000 -0.01949 -0.02198 2.11478 A30 2.01938 -0.00404 0.00000 0.02942 0.02748 2.04686 D1 -1.81688 0.01197 0.00000 0.01081 0.01118 -1.80570 D2 -1.31714 0.00498 0.00000 -0.00692 -0.00684 -1.32398 D3 1.50120 0.02589 0.00000 0.05943 0.05965 1.56085 D4 2.00094 0.01890 0.00000 0.04170 0.04162 2.04257 D5 -0.08328 -0.00275 0.00000 -0.01110 -0.01077 -0.09405 D6 0.41646 -0.00974 0.00000 -0.02884 -0.02880 0.38766 D7 3.01217 -0.00727 0.00000 -0.04556 -0.04519 2.96698 D8 -0.18626 -0.00327 0.00000 -0.07377 -0.07326 -0.25952 D9 0.05543 0.00722 0.00000 0.00429 0.00422 0.05965 D10 3.14018 0.01123 0.00000 -0.02393 -0.02386 3.11633 D11 -1.52253 -0.01049 0.00000 0.01003 0.01038 -1.51215 D12 1.56222 -0.00649 0.00000 -0.01818 -0.01770 1.54453 D13 0.14303 0.00545 0.00000 0.02285 0.02316 0.16619 D14 2.23565 -0.00071 0.00000 0.01179 0.01176 2.24741 D15 -1.90177 -0.00306 0.00000 -0.00181 -0.00251 -1.90428 D16 0.13822 0.00633 0.00000 0.02618 0.02722 0.16544 D17 -2.08521 0.01190 0.00000 -0.00208 -0.00156 -2.08677 D18 -3.11221 -0.00785 0.00000 0.04557 0.04620 -3.06601 D19 -0.02589 -0.01105 0.00000 -0.01108 -0.01060 -0.03649 D20 -0.02498 -0.00402 0.00000 0.01788 0.01828 -0.00670 D21 3.06134 -0.00722 0.00000 -0.03877 -0.03853 3.02281 D22 0.09434 -0.00197 0.00000 0.12920 0.12878 0.22312 D23 -3.11022 -0.00202 0.00000 0.04641 0.04622 -3.06400 D24 -3.10433 -0.00530 0.00000 0.07163 0.07202 -3.03231 D25 -0.02570 -0.00535 0.00000 -0.01115 -0.01054 -0.03624 D26 -1.31396 -0.00598 0.00000 -0.11540 -0.11587 -1.42983 D27 -1.78793 -0.00396 0.00000 -0.09430 -0.09489 -1.88282 D28 1.88592 -0.00594 0.00000 -0.03799 -0.03771 1.84821 D29 1.41194 -0.00392 0.00000 -0.01689 -0.01672 1.39522 D30 1.96641 -0.01038 0.00000 0.00334 0.00168 1.96809 D31 -0.23729 -0.00858 0.00000 -0.01020 -0.01119 -0.24848 D32 -0.08235 -0.00307 0.00000 -0.01240 -0.01274 -0.09509 D33 -1.38850 0.00717 0.00000 -0.04506 -0.04656 -1.43506 D34 1.83197 0.00280 0.00000 0.04544 0.04617 1.87813 D35 -0.04960 -0.00187 0.00000 0.01539 0.01529 -0.03432 D36 -1.31203 0.00897 0.00000 0.01191 0.01195 -1.30009 D37 1.86628 0.01030 0.00000 0.13268 0.13239 1.99867 D38 -1.93048 -0.00035 0.00000 -0.08652 -0.08663 -2.01711 D39 3.09028 0.01049 0.00000 -0.09000 -0.08997 3.00031 D40 -0.01459 0.01182 0.00000 0.03077 0.03048 0.01588 D41 1.29501 -0.00497 0.00000 0.00723 0.00667 1.30169 D42 0.03259 0.00588 0.00000 0.00376 0.00333 0.03592 D43 -3.07229 0.00721 0.00000 0.12453 0.12378 -2.94851 Item Value Threshold Converged? Maximum Force 0.057670 0.000450 NO RMS Force 0.013670 0.000300 NO Maximum Displacement 0.224328 0.001800 NO RMS Displacement 0.039624 0.001200 NO Predicted change in Energy=-1.732758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442832 -1.423778 0.435791 2 1 0 -0.983318 -0.452425 0.263587 3 1 0 -0.801520 -2.289319 0.487798 4 6 0 -2.803603 -1.530942 0.308462 5 1 0 -3.277366 -2.513984 0.312415 6 6 0 -3.670391 -0.402073 0.268103 7 1 0 -4.744790 -0.598501 0.237500 8 6 0 -3.240896 0.883800 0.392447 9 1 0 -2.223332 1.217601 0.340238 10 1 0 -3.954279 1.698636 0.425878 11 6 0 -1.385580 -0.428488 2.114971 12 1 0 -1.675162 -1.442836 2.300992 13 1 0 -0.319800 -0.251599 2.016925 14 6 0 -2.235110 0.635968 2.190091 15 1 0 -1.866001 1.646138 2.120426 16 1 0 -3.283865 0.504035 2.466606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088271 0.000000 3 H 1.078493 1.859435 0.000000 4 C 1.370910 2.116282 2.148403 0.000000 5 H 2.137589 3.084650 2.492197 1.091255 0.000000 6 C 2.456424 2.687548 3.440986 1.423831 2.148628 7 H 3.409300 3.764398 4.297778 2.154690 2.414130 8 C 2.925718 2.626549 4.003540 2.455455 3.398922 9 H 2.755937 2.081465 3.787058 2.809308 3.877691 10 H 4.007110 3.671513 5.084044 3.430454 4.268168 11 C 1.952826 1.894733 2.539983 2.547483 3.343256 12 H 1.879712 2.368667 2.183451 2.291576 2.769269 13 H 2.266096 1.885413 2.592795 3.274881 4.095234 14 C 2.819190 2.542244 3.675634 2.925614 3.812370 15 H 3.527245 2.937848 4.391630 3.775732 4.750523 16 H 3.351131 3.325752 4.228539 3.004891 3.707967 6 7 8 9 10 6 C 0.000000 7 H 1.092636 0.000000 8 C 1.361395 2.117291 0.000000 9 H 2.173137 3.109104 1.072187 0.000000 10 H 2.125668 2.436644 1.083508 1.798584 0.000000 11 C 2.938023 3.852024 2.851558 2.561467 3.738436 12 H 3.032617 3.793879 3.392241 3.350070 4.310368 13 H 3.782523 4.781969 3.529995 2.931426 4.420892 14 C 2.613733 3.411014 2.074741 1.939173 2.682770 15 H 3.298801 4.107461 2.336109 1.865583 2.689824 16 H 2.409118 2.884233 2.109077 2.480997 2.457865 11 12 13 14 15 11 C 0.000000 12 H 1.071151 0.000000 13 H 1.084800 1.826677 0.000000 14 C 1.363968 2.155752 2.118059 0.000000 15 H 2.129532 3.100127 2.450073 1.077747 0.000000 16 H 2.143999 2.530941 3.091744 1.092591 1.853262 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 -1.328488 -0.656332 0.483338 2 1 0 -0.998295 0.013275 1.275129 3 1 0 -2.375173 -0.911772 0.434896 4 6 0 -0.377190 -1.340162 -0.228562 5 1 0 -0.674006 -2.136438 -0.913167 6 6 0 1.005220 -1.000269 -0.201886 7 1 0 1.670396 -1.562744 -0.861444 8 6 0 1.509485 0.054721 0.495330 9 1 0 0.991004 0.624838 1.240803 10 1 0 2.560317 0.308165 0.421120 11 6 0 -1.023961 1.123651 -0.259935 12 1 0 -1.509488 0.502808 -0.985319 13 1 0 -1.672228 1.583536 0.478337 14 6 0 0.282624 1.508145 -0.333478 15 1 0 0.685926 2.236101 0.351333 16 1 0 0.915403 1.203706 -1.170534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4155075 4.2882880 2.5412109 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 146.3634577793 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.002144 0.000809 -0.024256 Ang= -2.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.156200199609 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0074 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 -0.009537686 0.001919833 -0.029373249 2 1 0.012567951 -0.002454173 -0.027735772 3 1 0.002017622 0.000499123 0.000078281 4 6 -0.014319254 -0.008426674 -0.018522700 5 1 0.000224882 -0.000172637 -0.000151740 6 6 -0.004929924 -0.011370097 -0.011092749 7 1 0.000038181 -0.001286376 -0.001042237 8 6 -0.008221129 0.004336502 -0.011153079 9 1 0.006108731 0.005777400 -0.024782091 10 1 0.000522063 0.000830122 0.001321803 11 6 0.014398116 0.006626884 0.029312848 12 1 -0.000449607 -0.005976190 0.036108534 13 1 0.004401327 0.000676099 0.008574991 14 6 -0.009631929 0.001727240 0.023478809 15 1 0.000868200 0.003828572 0.008396836 16 1 0.005942454 0.003464371 0.016581517 ------------------------------------------------------------------- Cartesian Forces: Max 0.036108534 RMS 0.012324377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042426101 RMS 0.009285981 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.01655 0.00503 0.00652 0.00837 0.00993 Eigenvalues --- 0.01278 0.01457 0.01536 0.01701 0.01889 Eigenvalues --- 0.02186 0.02318 0.03087 0.03842 0.04539 Eigenvalues --- 0.05163 0.05814 0.06745 0.06873 0.07311 Eigenvalues --- 0.08682 0.09256 0.10177 0.11112 0.11698 Eigenvalues --- 0.12340 0.14311 0.20379 0.22382 0.23113 Eigenvalues --- 0.24515 0.25817 0.25877 0.26299 0.27619 Eigenvalues --- 0.27951 0.28311 0.31394 0.38536 0.70497 Eigenvalues --- 0.71969 0.80151 Eigenvectors required to have negative eigenvalues: D37 D43 D22 D39 A27 1 -0.28933 -0.27721 -0.26162 0.25277 -0.24387 D38 D26 A20 A25 D8 1 0.23557 0.21724 -0.20505 0.20144 0.19513 RFO step: Lambda0=1.253211443D-03 Lambda=-3.62407904D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.03119470 RMS(Int)= 0.00060422 Iteration 2 RMS(Cart)= 0.00054931 RMS(Int)= 0.00021110 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00021110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 0.00697 0.00000 -0.00602 -0.00603 2.05051 R2 2.03806 0.00080 0.00000 0.00137 0.00137 2.03943 R3 2.59064 0.01632 0.00000 0.00486 0.00496 2.59561 R4 3.55214 0.04243 0.00000 0.18206 0.18195 3.73409 R5 3.58053 0.02498 0.00000 0.12481 0.12479 3.70532 R6 3.56291 0.01050 0.00000 0.09129 0.09151 3.65442 R7 2.06217 0.00006 0.00000 -0.00096 -0.00096 2.06121 R8 2.69065 0.00076 0.00000 -0.00475 -0.00480 2.68585 R9 2.06478 0.00022 0.00000 -0.00062 -0.00062 2.06417 R10 2.57266 0.01547 0.00000 0.00736 0.00721 2.57987 R11 2.02614 0.01369 0.00000 0.00415 0.00401 2.03015 R12 2.04753 0.00032 0.00000 -0.00122 -0.00122 2.04631 R13 3.66451 0.02933 0.00000 0.11232 0.11239 3.77690 R14 3.52544 0.01843 0.00000 0.08791 0.08797 3.61341 R15 2.02418 0.01007 0.00000 -0.00336 -0.00313 2.02105 R16 2.04997 -0.00266 0.00000 0.00085 0.00050 2.05048 R17 2.57753 0.01095 0.00000 0.01217 0.01221 2.58973 R18 2.03665 -0.00475 0.00000 0.00501 0.00496 2.04160 R19 2.06470 -0.00193 0.00000 -0.01173 -0.01173 2.05297 A1 2.06335 -0.00251 0.00000 -0.01285 -0.01290 2.05045 A2 2.06485 0.00244 0.00000 0.01349 0.01312 2.07796 A3 1.79082 -0.01063 0.00000 0.01629 0.01592 1.80674 A4 2.13174 -0.00189 0.00000 -0.00736 -0.00742 2.12432 A5 1.58831 -0.00207 0.00000 -0.01588 -0.01547 1.57284 A6 1.53948 0.02068 0.00000 0.02858 0.02813 1.56760 A7 1.33565 0.01008 0.00000 -0.01948 -0.01950 1.31615 A8 1.66746 0.00963 0.00000 -0.02490 -0.02471 1.64275 A9 2.09557 0.00034 0.00000 -0.00045 -0.00040 2.09517 A10 2.14710 -0.00044 0.00000 -0.00844 -0.00864 2.13846 A11 2.03759 0.00025 0.00000 0.00768 0.00769 2.04528 A12 2.04527 -0.00074 0.00000 0.00173 0.00193 2.04721 A13 2.15821 -0.00062 0.00000 -0.00731 -0.00776 2.15046 A14 2.07439 0.00120 0.00000 0.00437 0.00453 2.07892 A15 2.20064 -0.00003 0.00000 -0.00505 -0.00561 2.19503 A16 2.10067 0.00058 0.00000 0.00183 0.00189 2.10256 A17 1.97385 -0.00061 0.00000 -0.00047 -0.00039 1.97346 A18 1.42468 0.02309 0.00000 -0.02230 -0.02283 1.40185 A19 1.77913 0.01666 0.00000 -0.03344 -0.03352 1.74561 A20 1.78761 -0.00208 0.00000 0.04742 0.04756 1.83517 A21 1.76798 0.00557 0.00000 -0.01103 -0.01084 1.75714 A22 2.02163 0.00155 0.00000 0.00254 0.00252 2.02415 A23 2.16649 -0.00467 0.00000 -0.01253 -0.01267 2.15382 A24 2.08247 0.00352 0.00000 0.00514 0.00481 2.08728 A25 1.35376 0.00189 0.00000 -0.04599 -0.04581 1.30794 A26 1.74950 -0.00756 0.00000 -0.00798 -0.00777 1.74173 A27 1.85821 0.01213 0.00000 0.04999 0.04990 1.90811 A28 2.11135 0.00509 0.00000 -0.00252 -0.00279 2.10856 A29 2.11478 -0.00178 0.00000 -0.00189 -0.00243 2.11235 A30 2.04686 -0.00345 0.00000 -0.00178 -0.00192 2.04494 D1 -1.80570 0.00744 0.00000 0.01014 0.01012 -1.79558 D2 -1.32398 0.00276 0.00000 -0.00739 -0.00704 -1.33102 D3 1.56085 0.01700 0.00000 0.04308 0.04314 1.60399 D4 2.04257 0.01232 0.00000 0.02555 0.02598 2.06854 D5 -0.09405 -0.00185 0.00000 -0.00304 -0.00296 -0.09701 D6 0.38766 -0.00653 0.00000 -0.02057 -0.02012 0.36755 D7 2.96698 -0.00550 0.00000 -0.03214 -0.03236 2.93462 D8 -0.25952 -0.00352 0.00000 -0.04934 -0.04948 -0.30900 D9 0.05965 0.00451 0.00000 0.00275 0.00269 0.06234 D10 3.11633 0.00649 0.00000 -0.01444 -0.01443 3.10190 D11 -1.51215 -0.00609 0.00000 0.00333 0.00327 -1.50889 D12 1.54453 -0.00411 0.00000 -0.01387 -0.01385 1.53067 D13 0.16619 0.00396 0.00000 0.01245 0.01272 0.17891 D14 2.24741 -0.00073 0.00000 -0.00270 -0.00261 2.24480 D15 -1.90428 -0.00255 0.00000 -0.00962 -0.00979 -1.91407 D16 0.16544 0.00476 0.00000 0.01535 0.01581 0.18125 D17 -2.08677 0.00838 0.00000 0.01355 0.01380 -2.07297 D18 -3.06601 -0.00460 0.00000 0.01721 0.01706 -3.04895 D19 -0.03649 -0.00626 0.00000 0.00479 0.00459 -0.03190 D20 -0.00670 -0.00268 0.00000 0.00022 0.00006 -0.00664 D21 3.02281 -0.00433 0.00000 -0.01221 -0.01241 3.01040 D22 0.22312 -0.00059 0.00000 0.05219 0.05203 0.27515 D23 -3.06400 -0.00120 0.00000 0.01887 0.01884 -3.04516 D24 -3.03231 -0.00239 0.00000 0.03939 0.03917 -2.99314 D25 -0.03624 -0.00301 0.00000 0.00607 0.00598 -0.03026 D26 -1.42983 -0.00483 0.00000 -0.05445 -0.05418 -1.48401 D27 -1.88282 -0.00308 0.00000 -0.04298 -0.04302 -1.92585 D28 1.84821 -0.00433 0.00000 -0.02341 -0.02331 1.82490 D29 1.39522 -0.00259 0.00000 -0.01194 -0.01216 1.38306 D30 1.96809 -0.00602 0.00000 0.00963 0.00946 1.97755 D31 -0.24848 -0.00561 0.00000 -0.00662 -0.00700 -0.25548 D32 -0.09509 -0.00209 0.00000 -0.00412 -0.00427 -0.09936 D33 -1.43506 0.00412 0.00000 -0.01805 -0.01802 -1.45308 D34 1.87813 0.00106 0.00000 0.01410 0.01406 1.89219 D35 -0.03432 -0.00162 0.00000 0.00197 0.00203 -0.03229 D36 -1.30009 0.00574 0.00000 0.01098 0.01111 -1.28898 D37 1.99867 0.00713 0.00000 0.05852 0.05857 2.05724 D38 -2.01711 -0.00109 0.00000 -0.04472 -0.04477 -2.06188 D39 3.00031 0.00627 0.00000 -0.03571 -0.03570 2.96461 D40 0.01588 0.00766 0.00000 0.01182 0.01177 0.02765 D41 1.30169 -0.00404 0.00000 -0.01121 -0.01130 1.29039 D42 0.03592 0.00333 0.00000 -0.00220 -0.00222 0.03369 D43 -2.94851 0.00472 0.00000 0.04534 0.04524 -2.90327 Item Value Threshold Converged? Maximum Force 0.042426 0.000450 NO RMS Force 0.009286 0.000300 NO Maximum Displacement 0.159945 0.001800 NO RMS Displacement 0.031138 0.001200 NO Predicted change in Energy=-1.568560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452593 -1.414859 0.421425 2 1 0 -0.984238 -0.456128 0.224242 3 1 0 -0.809979 -2.279673 0.483523 4 6 0 -2.813102 -1.535185 0.276022 5 1 0 -3.277446 -2.522153 0.278795 6 6 0 -3.680263 -0.409668 0.239756 7 1 0 -4.754451 -0.605660 0.210585 8 6 0 -3.243243 0.875898 0.381639 9 1 0 -2.224553 1.205951 0.295165 10 1 0 -3.951060 1.693590 0.436101 11 6 0 -1.378641 -0.427478 2.144722 12 1 0 -1.667667 -1.428601 2.385631 13 1 0 -0.313770 -0.255537 2.027008 14 6 0 -2.233364 0.641603 2.212462 15 1 0 -1.863673 1.652448 2.119080 16 1 0 -3.259805 0.517683 2.546074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085082 0.000000 3 H 1.079219 1.850111 0.000000 4 C 1.373537 2.124098 2.147049 0.000000 5 H 2.139283 3.087109 2.487791 1.090747 0.000000 6 C 2.450699 2.696471 3.434367 1.421293 2.150902 7 H 3.406101 3.773202 4.293678 2.153401 2.420566 8 C 2.907847 2.627198 3.986074 2.451428 3.399779 9 H 2.735052 2.075071 3.766441 2.803674 3.873966 10 H 3.988108 3.669905 5.065122 3.427180 4.272118 11 C 1.987496 1.960769 2.552172 2.603216 3.387449 12 H 1.975994 2.466654 2.253435 2.402880 2.868101 13 H 2.284478 1.933838 2.593394 3.309095 4.120336 14 C 2.836627 2.591978 3.680911 2.970573 3.852081 15 H 3.529787 2.968150 4.387129 3.802537 4.776264 16 H 3.393356 3.393732 4.252172 3.093048 3.792291 6 7 8 9 10 6 C 0.000000 7 H 1.092311 0.000000 8 C 1.365210 2.123211 0.000000 9 H 2.175406 3.112792 1.074310 0.000000 10 H 2.129689 2.445986 1.082862 1.799578 0.000000 11 C 2.987755 3.894705 2.878192 2.608547 3.746419 12 H 3.113446 3.864750 3.436443 3.408964 4.331585 13 H 3.814617 4.810574 3.545306 2.964172 4.422664 14 C 2.662754 3.452399 2.103964 1.998648 2.685631 15 H 3.329292 4.134973 2.350520 1.912135 2.681659 16 H 2.521084 2.991717 2.193940 2.571391 2.512484 11 12 13 14 15 11 C 0.000000 12 H 1.069496 0.000000 13 H 1.085066 1.826944 0.000000 14 C 1.370429 2.153078 2.126992 0.000000 15 H 2.135886 3.098763 2.459896 1.080370 0.000000 16 H 2.143174 2.519656 3.089728 1.086386 1.849108 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 -0.972263 -1.107802 0.483920 2 1 0 -0.906951 -0.399393 1.303246 3 1 0 -1.855590 -1.725380 0.428744 4 6 0 0.159951 -1.401085 -0.236275 5 1 0 0.163449 -2.243365 -0.929297 6 6 0 1.315861 -0.574399 -0.213143 7 1 0 2.134800 -0.839439 -0.885627 8 6 0 1.386950 0.592085 0.492591 9 1 0 0.713938 0.895875 1.272916 10 1 0 2.256120 1.232474 0.408708 11 6 0 -1.391065 0.689555 -0.253817 12 1 0 -1.638290 -0.013705 -1.020711 13 1 0 -2.148921 0.850216 0.505927 14 6 0 -0.311205 1.530660 -0.321049 15 1 0 -0.189329 2.332840 0.392291 16 1 0 0.341407 1.535796 -1.189557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3980309 4.1625961 2.4993733 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 145.6615470248 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982055 -0.006112 -0.002810 -0.188474 Ang= -21.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.139733374220 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 -0.011216889 0.000707831 -0.023471578 2 1 0.010113000 -0.001771999 -0.021835533 3 1 0.001664534 0.000704333 0.000508557 4 6 -0.005471429 -0.006885275 -0.012092493 5 1 0.000108147 -0.000082171 -0.000113150 6 6 -0.003331163 -0.003946354 -0.006538608 7 1 0.000078263 -0.000784259 -0.000853673 8 6 -0.007339801 0.000448583 -0.008294996 9 1 0.004207975 0.003669798 -0.020027371 10 1 0.000405690 0.000574505 0.001236160 11 6 0.006847348 0.009946401 0.021513200 12 1 -0.000425083 -0.005186999 0.026847796 13 1 0.002994773 0.000344764 0.007010795 14 6 -0.002084810 -0.002870328 0.018623889 15 1 0.000060252 0.002156139 0.006848937 16 1 0.003389194 0.002975033 0.010638069 ------------------------------------------------------------------- Cartesian Forces: Max 0.026847796 RMS 0.009212512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031064190 RMS 0.006460690 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.00964 0.00498 0.00666 0.00839 0.01009 Eigenvalues --- 0.01291 0.01466 0.01586 0.01715 0.01884 Eigenvalues --- 0.02184 0.02316 0.03060 0.03582 0.04401 Eigenvalues --- 0.05110 0.05613 0.06622 0.06857 0.07278 Eigenvalues --- 0.08583 0.09219 0.10038 0.11099 0.11669 Eigenvalues --- 0.12281 0.14254 0.20243 0.22273 0.22923 Eigenvalues --- 0.24495 0.25601 0.25814 0.26236 0.27537 Eigenvalues --- 0.27934 0.28275 0.30595 0.37674 0.70294 Eigenvalues --- 0.71853 0.79907 Eigenvectors required to have negative eigenvalues: D37 D43 A27 D38 D22 1 -0.28121 -0.26240 -0.24976 0.24188 -0.23987 D39 R5 D8 D26 A20 1 0.23154 0.19709 0.19304 0.18892 -0.18299 RFO step: Lambda0=8.416501804D-03 Lambda=-2.68912434D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.04115484 RMS(Int)= 0.00212428 Iteration 2 RMS(Cart)= 0.00188908 RMS(Int)= 0.00088415 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00088415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05051 0.00546 0.00000 0.00146 0.00102 2.05153 R2 2.03943 0.00046 0.00000 0.00167 0.00167 2.04110 R3 2.59561 0.00802 0.00000 0.02304 0.02335 2.61896 R4 3.73409 0.03106 0.00000 0.13901 0.13810 3.87219 R5 3.70532 0.01889 0.00000 0.05982 0.06052 3.76584 R6 3.65442 0.00840 0.00000 0.01589 0.01596 3.67038 R7 2.06121 0.00003 0.00000 -0.00171 -0.00171 2.05951 R8 2.68585 0.00205 0.00000 -0.03398 -0.03372 2.65213 R9 2.06417 0.00009 0.00000 -0.00153 -0.00153 2.06263 R10 2.57987 0.00767 0.00000 0.02338 0.02334 2.60321 R11 2.03015 0.00938 0.00000 -0.00545 -0.00575 2.02440 R12 2.04631 0.00023 0.00000 0.00273 0.00273 2.04904 R13 3.77690 0.02168 0.00000 0.06740 0.06796 3.84486 R14 3.61341 0.01382 0.00000 0.04360 0.04316 3.65657 R15 2.02105 0.00760 0.00000 0.00153 0.00213 2.02318 R16 2.05048 -0.00201 0.00000 0.00297 0.00294 2.05342 R17 2.58973 0.00269 0.00000 0.02751 0.02725 2.61698 R18 2.04160 -0.00392 0.00000 -0.00123 -0.00135 2.04025 R19 2.05297 -0.00027 0.00000 0.00435 0.00435 2.05732 A1 2.05045 -0.00204 0.00000 -0.01158 -0.01131 2.03913 A2 2.07796 0.00165 0.00000 0.00673 0.00422 2.08219 A3 1.80674 -0.00751 0.00000 0.04911 0.04820 1.85494 A4 2.12432 -0.00101 0.00000 -0.01203 -0.01206 2.11226 A5 1.57284 -0.00144 0.00000 -0.03763 -0.03691 1.53593 A6 1.56760 0.01383 0.00000 0.05137 0.05053 1.61813 A7 1.31615 0.00709 0.00000 -0.05795 -0.05841 1.25774 A8 1.64275 0.00655 0.00000 -0.04288 -0.04341 1.59934 A9 2.09517 0.00034 0.00000 -0.00431 -0.00416 2.09101 A10 2.13846 -0.00028 0.00000 -0.01886 -0.01987 2.11859 A11 2.04528 0.00005 0.00000 0.01986 0.02007 2.06535 A12 2.04721 -0.00042 0.00000 0.01964 0.01988 2.06708 A13 2.15046 -0.00040 0.00000 -0.01880 -0.02021 2.13025 A14 2.07892 0.00070 0.00000 -0.00578 -0.00550 2.07342 A15 2.19503 -0.00037 0.00000 0.01201 0.00895 2.20397 A16 2.10256 0.00057 0.00000 -0.01670 -0.01661 2.08595 A17 1.97346 -0.00022 0.00000 -0.00681 -0.00657 1.96689 A18 1.40185 0.01593 0.00000 -0.06750 -0.06788 1.33397 A19 1.74561 0.01115 0.00000 -0.05720 -0.05720 1.68840 A20 1.83517 -0.00162 0.00000 0.09653 0.09658 1.93176 A21 1.75714 0.00408 0.00000 -0.00116 -0.00149 1.75564 A22 2.02415 0.00090 0.00000 0.01471 0.01395 2.03810 A23 2.15382 -0.00312 0.00000 -0.00456 -0.00767 2.14615 A24 2.08728 0.00258 0.00000 -0.02777 -0.02855 2.05873 A25 1.30794 0.00148 0.00000 -0.09351 -0.09277 1.21517 A26 1.74173 -0.00490 0.00000 -0.02009 -0.01996 1.72177 A27 1.90811 0.00762 0.00000 0.11828 0.11805 2.02617 A28 2.10856 0.00370 0.00000 -0.02396 -0.02548 2.08308 A29 2.11235 -0.00088 0.00000 0.00077 -0.00271 2.10965 A30 2.04494 -0.00284 0.00000 0.00294 0.00171 2.04665 D1 -1.79558 0.00521 0.00000 0.00547 0.00596 -1.78961 D2 -1.33102 0.00184 0.00000 -0.00957 -0.00920 -1.34023 D3 1.60399 0.01121 0.00000 0.07733 0.07747 1.68146 D4 2.06854 0.00783 0.00000 0.06229 0.06230 2.13085 D5 -0.09701 -0.00128 0.00000 -0.01482 -0.01457 -0.11158 D6 0.36755 -0.00466 0.00000 -0.02985 -0.02973 0.33781 D7 2.93462 -0.00364 0.00000 -0.06966 -0.06929 2.86533 D8 -0.30900 -0.00242 0.00000 -0.10792 -0.10712 -0.41613 D9 0.06234 0.00275 0.00000 0.00512 0.00503 0.06736 D10 3.10190 0.00397 0.00000 -0.03314 -0.03280 3.06910 D11 -1.50889 -0.00410 0.00000 0.01757 0.01769 -1.49120 D12 1.53067 -0.00288 0.00000 -0.02069 -0.02014 1.51054 D13 0.17891 0.00289 0.00000 0.03214 0.03301 0.21192 D14 2.24480 -0.00062 0.00000 0.01630 0.01632 2.26112 D15 -1.91407 -0.00162 0.00000 0.00439 0.00338 -1.91069 D16 0.18125 0.00350 0.00000 0.03721 0.03918 0.22043 D17 -2.07297 0.00575 0.00000 -0.00178 -0.00125 -2.07423 D18 -3.04895 -0.00312 0.00000 0.05060 0.05077 -2.99818 D19 -0.03190 -0.00420 0.00000 0.00396 0.00437 -0.02753 D20 -0.00664 -0.00192 0.00000 0.01212 0.01219 0.00555 D21 3.01040 -0.00300 0.00000 -0.03452 -0.03421 2.97619 D22 0.27515 -0.00051 0.00000 0.12257 0.12170 0.39685 D23 -3.04516 -0.00062 0.00000 0.03775 0.03701 -3.00815 D24 -2.99314 -0.00169 0.00000 0.07682 0.07685 -2.91629 D25 -0.03026 -0.00180 0.00000 -0.00800 -0.00783 -0.03810 D26 -1.48401 -0.00318 0.00000 -0.10671 -0.10727 -1.59128 D27 -1.92585 -0.00176 0.00000 -0.08659 -0.08727 -2.01311 D28 1.82490 -0.00314 0.00000 -0.02623 -0.02646 1.79844 D29 1.38306 -0.00172 0.00000 -0.00612 -0.00645 1.37661 D30 1.97755 -0.00365 0.00000 -0.00379 -0.00495 1.97260 D31 -0.25548 -0.00354 0.00000 -0.05128 -0.05353 -0.30901 D32 -0.09936 -0.00149 0.00000 -0.01761 -0.01848 -0.11784 D33 -1.45308 0.00308 0.00000 -0.04240 -0.04349 -1.49657 D34 1.89219 0.00075 0.00000 0.05958 0.06027 1.95246 D35 -0.03229 -0.00085 0.00000 0.00486 0.00476 -0.02753 D36 -1.28898 0.00420 0.00000 0.02379 0.02360 -1.26538 D37 2.05724 0.00461 0.00000 0.14158 0.14115 2.19839 D38 -2.06188 -0.00042 0.00000 -0.11841 -0.11822 -2.18010 D39 2.96461 0.00462 0.00000 -0.09948 -0.09939 2.86522 D40 0.02765 0.00503 0.00000 0.01831 0.01817 0.04582 D41 1.29039 -0.00262 0.00000 -0.01774 -0.01805 1.27234 D42 0.03369 0.00243 0.00000 0.00120 0.00079 0.03448 D43 -2.90327 0.00284 0.00000 0.11899 0.11834 -2.78493 Item Value Threshold Converged? Maximum Force 0.031064 0.000450 NO RMS Force 0.006461 0.000300 NO Maximum Displacement 0.212878 0.001800 NO RMS Displacement 0.040952 0.001200 NO Predicted change in Energy=-8.032682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463297 -1.395919 0.432692 2 1 0 -0.986451 -0.453064 0.183262 3 1 0 -0.819924 -2.258776 0.523085 4 6 0 -2.827275 -1.539672 0.233708 5 1 0 -3.272249 -2.534529 0.229588 6 6 0 -3.682423 -0.427321 0.201129 7 1 0 -4.759846 -0.600544 0.178251 8 6 0 -3.220583 0.855852 0.395671 9 1 0 -2.215653 1.196861 0.249256 10 1 0 -3.929929 1.670927 0.486231 11 6 0 -1.392264 -0.438333 2.134246 12 1 0 -1.659957 -1.418318 2.472185 13 1 0 -0.332508 -0.239461 1.999630 14 6 0 -2.251954 0.644907 2.207234 15 1 0 -1.855838 1.643240 2.097338 16 1 0 -3.237696 0.546381 2.658724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085621 0.000000 3 H 1.080102 1.844941 0.000000 4 C 1.385892 2.138199 2.151815 0.000000 5 H 2.147089 3.091847 2.485172 1.089844 0.000000 6 C 2.432349 2.696153 3.413471 1.403447 2.146947 7 H 3.400676 3.776279 4.288546 2.149387 2.440466 8 C 2.856554 2.598023 3.934502 2.432994 3.394840 9 H 2.705956 2.058530 3.736906 2.804093 3.878151 10 H 3.936075 3.642415 5.011592 3.404051 4.264302 11 C 1.953792 1.992797 2.497484 2.623786 3.399427 12 H 2.049075 2.573809 2.282765 2.527477 2.979036 13 H 2.251971 1.942282 2.548605 3.321579 4.128252 14 C 2.817082 2.627452 3.649444 2.999698 3.880838 15 H 3.487352 2.968841 4.333257 3.814150 4.790456 16 H 3.446192 3.492120 4.274983 3.225022 3.923507 6 7 8 9 10 6 C 0.000000 7 H 1.091499 0.000000 8 C 1.377561 2.130186 0.000000 9 H 2.188995 3.115867 1.071266 0.000000 10 H 2.131944 2.437868 1.084306 1.794335 0.000000 11 C 2.996980 3.897799 2.835544 2.627739 3.688451 12 H 3.198459 3.942106 3.452436 3.476977 4.317432 13 H 3.806813 4.800950 3.480427 2.945006 4.345272 14 C 2.687076 3.457954 2.065067 2.034613 2.613459 15 H 3.349514 4.141343 2.319090 1.934975 2.626458 16 H 2.680607 3.128119 2.284179 2.696892 2.542344 11 12 13 14 15 11 C 0.000000 12 H 1.070623 0.000000 13 H 1.086625 1.837153 0.000000 14 C 1.384848 2.162766 2.123553 0.000000 15 H 2.132888 3.090634 2.423767 1.079654 0.000000 16 H 2.156469 2.526678 3.080920 1.088686 1.851427 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 -0.152882 -1.442432 0.470880 2 1 0 -0.473115 -0.861497 1.330263 3 1 0 -0.531917 -2.451033 0.395531 4 6 0 0.975146 -1.048954 -0.231560 5 1 0 1.454948 -1.744748 -0.919616 6 6 0 1.424517 0.280386 -0.207377 7 1 0 2.233174 0.568000 -0.881708 8 6 0 0.755555 1.265787 0.484829 9 1 0 0.087231 1.119187 1.309124 10 1 0 1.065142 2.299238 0.375953 11 6 0 -1.524544 -0.251775 -0.248970 12 1 0 -1.407453 -0.932577 -1.066913 13 1 0 -2.216867 -0.544039 0.535902 14 6 0 -1.139589 1.076928 -0.313460 15 1 0 -1.507121 1.770943 0.427430 16 1 0 -0.733236 1.496881 -1.232020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4680558 4.1286356 2.5089913 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 145.5933220245 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.952185 -0.001813 -0.000547 -0.305515 Ang= -35.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.129797250093 A.U. after 16 cycles NFock= 15 Conv=0.23D-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 -0.002853522 0.010132231 -0.003257628 2 1 0.008441604 -0.002570077 -0.022346467 3 1 0.001335054 0.000461302 -0.000220843 4 6 -0.009897605 -0.003669577 -0.007743967 5 1 0.000213212 -0.000202278 -0.001020777 6 6 -0.001889743 -0.009432677 -0.002677184 7 1 0.000060517 -0.000720458 -0.001911237 8 6 -0.000013472 0.005644656 0.011140957 9 1 0.004819853 0.002640118 -0.021231159 10 1 0.000522979 0.000434795 0.000979059 11 6 0.007781730 -0.007295307 0.002067894 12 1 0.000014676 -0.002985172 0.022976724 13 1 0.003452003 -0.000622560 0.008465575 14 6 -0.016754059 0.002287165 0.001683651 15 1 -0.000006949 0.003553184 0.007672196 16 1 0.004773723 0.002344657 0.005423206 ------------------------------------------------------------------- Cartesian Forces: Max 0.022976724 RMS 0.007599736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016336299 RMS 0.003624460 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.05093 0.00486 0.00691 0.00825 0.00989 Eigenvalues --- 0.01272 0.01468 0.01591 0.01707 0.01890 Eigenvalues --- 0.02194 0.02302 0.03066 0.03735 0.04337 Eigenvalues --- 0.05122 0.05691 0.06597 0.06807 0.07211 Eigenvalues --- 0.08542 0.09109 0.10005 0.11053 0.11575 Eigenvalues --- 0.12109 0.14154 0.20024 0.22263 0.22904 Eigenvalues --- 0.24462 0.25624 0.25796 0.26234 0.27545 Eigenvalues --- 0.27904 0.28243 0.30658 0.37704 0.70071 Eigenvalues --- 0.71665 0.79613 Eigenvectors required to have negative eigenvalues: D37 D43 D39 A27 D22 1 -0.28242 -0.27544 0.25887 -0.23249 -0.23246 D38 A20 A18 A25 D26 1 0.22576 -0.20612 0.20280 0.20246 0.19313 RFO step: Lambda0=1.770198428D-03 Lambda=-1.32336980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.02577178 RMS(Int)= 0.00040130 Iteration 2 RMS(Cart)= 0.00036250 RMS(Int)= 0.00017650 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05153 0.00144 0.00000 -0.00415 -0.00412 2.04741 R2 2.04110 0.00041 0.00000 0.00167 0.00167 2.04276 R3 2.61896 0.00932 0.00000 -0.01191 -0.01181 2.60715 R4 3.87219 0.01634 0.00000 0.15126 0.15093 4.02312 R5 3.76584 0.01015 0.00000 0.12528 0.12523 3.89108 R6 3.67038 0.00715 0.00000 0.12405 0.12464 3.79502 R7 2.05951 0.00010 0.00000 0.00013 0.00013 2.05964 R8 2.65213 -0.00190 0.00000 0.01906 0.01903 2.67116 R9 2.06263 0.00009 0.00000 -0.00023 -0.00023 2.06240 R10 2.60321 0.01062 0.00000 -0.00715 -0.00728 2.59593 R11 2.02440 0.00474 0.00000 0.00928 0.00918 2.03358 R12 2.04904 0.00007 0.00000 -0.00401 -0.00401 2.04503 R13 3.84486 0.00885 0.00000 0.10167 0.10180 3.94666 R14 3.65657 0.00692 0.00000 0.12673 0.12653 3.78310 R15 2.02318 0.00359 0.00000 0.00563 0.00574 2.02892 R16 2.05342 0.00061 0.00000 -0.00422 -0.00449 2.04893 R17 2.61698 0.01240 0.00000 -0.00670 -0.00666 2.61032 R18 2.04025 0.00074 0.00000 0.00234 0.00238 2.04263 R19 2.05732 -0.00229 0.00000 -0.01271 -0.01271 2.04461 A1 2.03913 -0.00278 0.00000 -0.03177 -0.03192 2.00722 A2 2.08219 0.00276 0.00000 0.03485 0.03499 2.11717 A3 1.85494 0.00040 0.00000 -0.00860 -0.00849 1.84645 A4 2.11226 -0.00102 0.00000 0.00241 0.00229 2.11455 A5 1.53593 -0.00069 0.00000 0.00852 0.00840 1.54433 A6 1.61813 0.00305 0.00000 -0.01748 -0.01730 1.60083 A7 1.25774 -0.00058 0.00000 0.00941 0.00932 1.26707 A8 1.59934 -0.00089 0.00000 -0.00721 -0.00675 1.59259 A9 2.09101 0.00022 0.00000 0.00315 0.00310 2.09411 A10 2.11859 -0.00056 0.00000 0.00331 0.00334 2.12193 A11 2.06535 0.00026 0.00000 -0.00544 -0.00546 2.05989 A12 2.06708 -0.00121 0.00000 -0.01271 -0.01275 2.05433 A13 2.13025 0.00049 0.00000 0.00278 0.00248 2.13273 A14 2.07342 0.00073 0.00000 0.01377 0.01381 2.08723 A15 2.20397 -0.00133 0.00000 -0.02676 -0.02713 2.17684 A16 2.08595 0.00101 0.00000 0.01872 0.01891 2.10486 A17 1.96689 -0.00021 0.00000 0.00911 0.00927 1.97616 A18 1.33397 -0.00021 0.00000 0.00109 0.00114 1.33511 A19 1.68840 -0.00132 0.00000 -0.02639 -0.02602 1.66238 A20 1.93176 0.00319 0.00000 0.00196 0.00188 1.93364 A21 1.75564 -0.00034 0.00000 -0.01121 -0.01118 1.74447 A22 2.03810 -0.00068 0.00000 -0.01501 -0.01501 2.02309 A23 2.14615 -0.00225 0.00000 -0.01336 -0.01346 2.13269 A24 2.05873 0.00253 0.00000 0.03150 0.03156 2.09030 A25 1.21517 -0.00345 0.00000 -0.00338 -0.00334 1.21184 A26 1.72177 -0.00048 0.00000 0.01015 0.00999 1.73176 A27 2.02617 0.00363 0.00000 -0.02813 -0.02794 1.99823 A28 2.08308 0.00093 0.00000 0.02306 0.02322 2.10629 A29 2.10965 -0.00033 0.00000 0.00187 0.00180 2.11145 A30 2.04665 -0.00151 0.00000 -0.02371 -0.02381 2.02283 D1 -1.78961 0.00070 0.00000 0.00651 0.00622 -1.78340 D2 -1.34023 -0.00055 0.00000 -0.00700 -0.00700 -1.34722 D3 1.68146 0.00430 0.00000 -0.01125 -0.01143 1.67003 D4 2.13085 0.00305 0.00000 -0.02476 -0.02464 2.10620 D5 -0.11158 -0.00087 0.00000 0.00080 0.00073 -0.11084 D6 0.33781 -0.00212 0.00000 -0.01271 -0.01248 0.32533 D7 2.86533 -0.00339 0.00000 0.00161 0.00194 2.86727 D8 -0.41613 -0.00407 0.00000 0.00983 0.01011 -0.40601 D9 0.06736 0.00066 0.00000 -0.01069 -0.01077 0.05659 D10 3.06910 -0.00002 0.00000 -0.00248 -0.00260 3.06650 D11 -1.49120 -0.00033 0.00000 -0.01024 -0.01023 -1.50143 D12 1.51054 -0.00100 0.00000 -0.00202 -0.00206 1.50848 D13 0.21192 0.00211 0.00000 0.00595 0.00601 0.21793 D14 2.26112 -0.00098 0.00000 -0.02566 -0.02574 2.23538 D15 -1.91069 -0.00207 0.00000 -0.02274 -0.02301 -1.93370 D16 0.22043 0.00253 0.00000 0.00726 0.00729 0.22772 D17 -2.07423 0.00365 0.00000 0.02988 0.02985 -2.04437 D18 -2.99818 -0.00003 0.00000 -0.02026 -0.01998 -3.01816 D19 -0.02753 0.00013 0.00000 0.00720 0.00735 -0.02018 D20 0.00555 -0.00070 0.00000 -0.01151 -0.01131 -0.00576 D21 2.97619 -0.00054 0.00000 0.01595 0.01602 2.99221 D22 0.39685 0.00266 0.00000 -0.01339 -0.01334 0.38351 D23 -3.00815 0.00009 0.00000 -0.00634 -0.00641 -3.01455 D24 -2.91629 0.00263 0.00000 0.01166 0.01196 -2.90433 D25 -0.03810 0.00005 0.00000 0.01872 0.01889 -0.01920 D26 -1.59128 -0.00327 0.00000 0.00262 0.00248 -1.58881 D27 -2.01311 -0.00286 0.00000 0.00020 0.00028 -2.01283 D28 1.79844 -0.00101 0.00000 -0.00572 -0.00576 1.79268 D29 1.37661 -0.00061 0.00000 -0.00815 -0.00795 1.36865 D30 1.97260 -0.00002 0.00000 0.02246 0.02240 1.99500 D31 -0.30901 -0.00150 0.00000 0.02969 0.02964 -0.27937 D32 -0.11784 -0.00105 0.00000 0.00052 0.00048 -0.11736 D33 -1.49657 -0.00134 0.00000 -0.00694 -0.00684 -1.50341 D34 1.95246 -0.00030 0.00000 -0.02410 -0.02390 1.92856 D35 -0.02753 -0.00007 0.00000 0.01454 0.01467 -0.01285 D36 -1.26538 0.00067 0.00000 -0.01283 -0.01266 -1.27804 D37 2.19839 0.00415 0.00000 -0.01295 -0.01274 2.18566 D38 -2.18010 -0.00262 0.00000 0.03065 0.03042 -2.14968 D39 2.86522 -0.00189 0.00000 0.00328 0.00309 2.86832 D40 0.04582 0.00160 0.00000 0.00317 0.00301 0.04883 D41 1.27234 -0.00103 0.00000 0.02109 0.02077 1.29310 D42 0.03448 -0.00029 0.00000 -0.00628 -0.00656 0.02792 D43 -2.78493 0.00319 0.00000 -0.00639 -0.00664 -2.79157 Item Value Threshold Converged? Maximum Force 0.016336 0.000450 NO RMS Force 0.003624 0.000300 NO Maximum Displacement 0.092580 0.001800 NO RMS Displacement 0.025816 0.001200 NO Predicted change in Energy=-5.177354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466085 -1.391783 0.398747 2 1 0 -0.965408 -0.461636 0.157917 3 1 0 -0.816670 -2.251873 0.482596 4 6 0 -2.826904 -1.539052 0.225835 5 1 0 -3.271258 -2.534272 0.224557 6 6 0 -3.695347 -0.423973 0.204832 7 1 0 -4.769198 -0.617524 0.182800 8 6 0 -3.241095 0.860898 0.377556 9 1 0 -2.227886 1.180954 0.207206 10 1 0 -3.937918 1.683253 0.473969 11 6 0 -1.380492 -0.433401 2.174516 12 1 0 -1.668690 -1.408970 2.517959 13 1 0 -0.315938 -0.270719 2.048621 14 6 0 -2.238064 0.648225 2.226576 15 1 0 -1.862278 1.655808 2.117332 16 1 0 -3.224614 0.556295 2.661209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083443 0.000000 3 H 1.080984 1.825511 0.000000 4 C 1.379644 2.151885 2.148274 0.000000 5 H 2.143426 3.101162 2.484217 1.089915 0.000000 6 C 2.438005 2.730601 3.421279 1.413519 2.152580 7 H 3.399510 3.807064 4.287593 2.150249 2.433000 8 C 2.868045 2.641228 3.946925 2.440151 3.398750 9 H 2.689982 2.072288 3.721783 2.785247 3.858993 10 H 3.946069 3.679164 5.022696 3.417480 4.277167 11 C 2.019697 2.059069 2.547024 2.666820 3.433802 12 H 2.128944 2.638531 2.362017 2.571423 3.015663 13 H 2.302543 2.008239 2.574517 3.352039 4.145455 14 C 2.845793 2.670354 3.670476 3.022230 3.899212 15 H 3.521123 3.021134 4.362984 3.836065 4.808804 16 H 3.464992 3.522310 4.293059 3.237237 3.935868 6 7 8 9 10 6 C 0.000000 7 H 1.091377 0.000000 8 C 1.373708 2.135126 0.000000 9 H 2.174681 3.113420 1.076126 0.000000 10 H 2.138148 2.463611 1.082185 1.802131 0.000000 11 C 3.039457 3.934992 2.892424 2.682261 3.729948 12 H 3.229259 3.961377 3.493721 3.515677 4.346163 13 H 3.852719 4.840773 3.553809 3.025509 4.406390 14 C 2.713066 3.490814 2.114279 2.088482 2.651871 15 H 3.367980 4.166610 2.357931 2.001933 2.647580 16 H 2.686318 3.147396 2.303937 2.721359 2.561807 11 12 13 14 15 11 C 0.000000 12 H 1.073660 0.000000 13 H 1.084246 1.829161 0.000000 14 C 1.381323 2.154330 2.137918 0.000000 15 H 2.144803 3.096908 2.471314 1.080913 0.000000 16 H 2.148756 2.510715 3.085387 1.081961 1.833219 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 -0.077069 -1.454466 0.485218 2 1 0 -0.425488 -0.909857 1.354618 3 1 0 -0.425129 -2.475532 0.415921 4 6 0 1.009964 -1.019821 -0.244755 5 1 0 1.501009 -1.695271 -0.945151 6 6 0 1.418100 0.333415 -0.230197 7 1 0 2.210075 0.631969 -0.919216 8 6 0 0.746781 1.292705 0.488250 9 1 0 0.107975 1.092449 1.330789 10 1 0 1.008325 2.338200 0.389964 11 6 0 -1.555967 -0.293273 -0.252119 12 1 0 -1.417587 -0.950252 -1.089958 13 1 0 -2.232283 -0.644766 0.519010 14 6 0 -1.200304 1.040745 -0.296322 15 1 0 -1.568958 1.734739 0.445864 16 1 0 -0.806974 1.482487 -1.202299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4236303 4.0070285 2.4629878 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 144.8922809094 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.002331 -0.006162 -0.016306 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.123647824214 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 -0.006578159 0.001280726 -0.010137916 2 1 0.004624401 -0.000940336 -0.015505525 3 1 0.000515205 0.000153587 0.000653218 4 6 0.000929359 -0.002698525 -0.005465148 5 1 0.000096713 0.000011068 -0.000224555 6 6 -0.001422265 0.000209017 -0.002181545 7 1 0.000043830 0.000020644 -0.000477747 8 6 -0.003475875 -0.001969750 -0.000691316 9 1 0.002530821 0.001970124 -0.014566091 10 1 0.000241483 0.000150654 0.001013251 11 6 -0.000807951 0.005954334 0.008859462 12 1 0.000049342 -0.002216862 0.015327120 13 1 0.001794859 0.000010352 0.004882044 14 6 0.000272469 -0.004515147 0.010112177 15 1 0.000300567 0.001347736 0.004275502 16 1 0.000885202 0.001232379 0.004127068 ------------------------------------------------------------------- Cartesian Forces: Max 0.015505525 RMS 0.005082567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015040280 RMS 0.002846857 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07678 0.00503 0.00720 0.00883 0.01093 Eigenvalues --- 0.01398 0.01494 0.01688 0.01774 0.01909 Eigenvalues --- 0.02221 0.02316 0.02780 0.03215 0.04224 Eigenvalues --- 0.05037 0.05622 0.06552 0.06817 0.07234 Eigenvalues --- 0.08667 0.09107 0.09951 0.11062 0.11611 Eigenvalues --- 0.12144 0.14162 0.19986 0.22206 0.22867 Eigenvalues --- 0.24463 0.25526 0.25804 0.26223 0.27525 Eigenvalues --- 0.27905 0.28242 0.30467 0.37539 0.70077 Eigenvalues --- 0.71634 0.79638 Eigenvectors required to have negative eigenvalues: D37 D43 R5 R13 D39 1 -0.25080 -0.24946 0.24920 0.24084 0.23638 R4 A27 D38 D22 A18 1 0.20928 -0.20719 0.20198 -0.20035 0.19650 RFO step: Lambda0=1.335656850D-03 Lambda=-1.15727713D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.02797790 RMS(Int)= 0.00074063 Iteration 2 RMS(Cart)= 0.00074942 RMS(Int)= 0.00033856 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00033856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04741 0.00224 0.00000 -0.00295 -0.00295 2.04447 R2 2.04276 0.00024 0.00000 0.00147 0.00147 2.04423 R3 2.60715 0.00074 0.00000 0.00497 0.00508 2.61223 R4 4.02312 0.01504 0.00000 0.15252 0.15235 4.17547 R5 3.89108 0.01016 0.00000 0.11950 0.11952 4.01060 R6 3.79502 0.00556 0.00000 0.08341 0.08367 3.87870 R7 2.05964 -0.00005 0.00000 -0.00058 -0.00058 2.05906 R8 2.67116 0.00125 0.00000 -0.00852 -0.00857 2.66260 R9 2.06240 -0.00004 0.00000 -0.00113 -0.00113 2.06127 R10 2.59593 0.00115 0.00000 0.00806 0.00789 2.60382 R11 2.03358 0.00379 0.00000 -0.00116 -0.00131 2.03227 R12 2.04503 0.00005 0.00000 0.00003 0.00003 2.04506 R13 3.94666 0.01102 0.00000 0.11976 0.11993 4.06659 R14 3.78310 0.00695 0.00000 0.09119 0.09110 3.87420 R15 2.02892 0.00294 0.00000 0.00440 0.00468 2.03361 R16 2.04893 -0.00059 0.00000 0.00023 -0.00016 2.04877 R17 2.61032 -0.00204 0.00000 0.00715 0.00720 2.61752 R18 2.04263 -0.00119 0.00000 0.00356 0.00349 2.04612 R19 2.04461 0.00075 0.00000 -0.00186 -0.00186 2.04275 A1 2.00722 -0.00071 0.00000 -0.01355 -0.01348 1.99374 A2 2.11717 0.00036 0.00000 0.00489 0.00405 2.12122 A3 1.84645 -0.00242 0.00000 0.03897 0.03865 1.88510 A4 2.11455 -0.00034 0.00000 -0.00339 -0.00346 2.11109 A5 1.54433 -0.00075 0.00000 -0.02214 -0.02161 1.52272 A6 1.60083 0.00499 0.00000 0.01930 0.01881 1.61964 A7 1.26707 0.00216 0.00000 -0.04292 -0.04295 1.22411 A8 1.59259 0.00166 0.00000 -0.04563 -0.04554 1.54705 A9 2.09411 0.00010 0.00000 0.00111 0.00124 2.09535 A10 2.12193 -0.00002 0.00000 -0.01010 -0.01054 2.11139 A11 2.05989 -0.00008 0.00000 0.00642 0.00651 2.06640 A12 2.05433 0.00018 0.00000 0.00789 0.00821 2.06255 A13 2.13273 -0.00033 0.00000 -0.01255 -0.01325 2.11948 A14 2.08723 0.00008 0.00000 0.00274 0.00300 2.09023 A15 2.17684 -0.00034 0.00000 -0.01038 -0.01131 2.16553 A16 2.10486 0.00025 0.00000 -0.00033 -0.00037 2.10450 A17 1.97616 0.00002 0.00000 0.00103 0.00106 1.97722 A18 1.33511 0.00480 0.00000 -0.05055 -0.05117 1.28394 A19 1.66238 0.00304 0.00000 -0.05465 -0.05505 1.60733 A20 1.93364 -0.00002 0.00000 0.05856 0.05856 1.99220 A21 1.74447 0.00145 0.00000 -0.00184 -0.00177 1.74270 A22 2.02309 0.00019 0.00000 -0.00289 -0.00287 2.02022 A23 2.13269 -0.00118 0.00000 -0.00747 -0.00848 2.12421 A24 2.09030 0.00108 0.00000 -0.00455 -0.00514 2.08515 A25 1.21184 0.00002 0.00000 -0.05818 -0.05799 1.15385 A26 1.73176 -0.00174 0.00000 -0.01632 -0.01605 1.71571 A27 1.99823 0.00303 0.00000 0.04230 0.04185 2.04008 A28 2.10629 0.00106 0.00000 -0.01524 -0.01541 2.09088 A29 2.11145 -0.00017 0.00000 0.01677 0.01617 2.12762 A30 2.02283 -0.00087 0.00000 -0.01092 -0.01068 2.01216 D1 -1.78340 0.00190 0.00000 0.00440 0.00459 -1.77881 D2 -1.34722 0.00044 0.00000 -0.00974 -0.00913 -1.35635 D3 1.67003 0.00430 0.00000 0.04641 0.04653 1.71656 D4 2.10620 0.00284 0.00000 0.03227 0.03282 2.13902 D5 -0.11084 -0.00040 0.00000 -0.00621 -0.00614 -0.11698 D6 0.32533 -0.00186 0.00000 -0.02034 -0.01986 0.30547 D7 2.86727 -0.00180 0.00000 -0.04997 -0.05004 2.81723 D8 -0.40601 -0.00186 0.00000 -0.07273 -0.07263 -0.47864 D9 0.05659 0.00080 0.00000 -0.00373 -0.00367 0.05292 D10 3.06650 0.00074 0.00000 -0.02649 -0.02626 3.04024 D11 -1.50143 -0.00134 0.00000 0.01056 0.01034 -1.49109 D12 1.50848 -0.00139 0.00000 -0.01220 -0.01225 1.49623 D13 0.21793 0.00120 0.00000 0.02053 0.02112 0.23904 D14 2.23538 -0.00001 0.00000 0.00385 0.00400 2.23937 D15 -1.93370 -0.00043 0.00000 -0.00021 -0.00035 -1.93405 D16 0.22772 0.00152 0.00000 0.02381 0.02471 0.25243 D17 -2.04437 0.00202 0.00000 0.00176 0.00196 -2.04242 D18 -3.01816 -0.00065 0.00000 0.02517 0.02494 -2.99321 D19 -0.02018 -0.00124 0.00000 0.01007 0.00985 -0.01033 D20 -0.00576 -0.00069 0.00000 0.00249 0.00237 -0.00340 D21 2.99221 -0.00128 0.00000 -0.01261 -0.01273 2.97948 D22 0.38351 0.00054 0.00000 0.06672 0.06635 0.44986 D23 -3.01455 0.00017 0.00000 0.01870 0.01857 -2.99598 D24 -2.90433 -0.00005 0.00000 0.05172 0.05141 -2.85292 D25 -0.01920 -0.00043 0.00000 0.00370 0.00363 -0.01557 D26 -1.58881 -0.00186 0.00000 -0.06267 -0.06217 -1.65098 D27 -2.01283 -0.00095 0.00000 -0.04898 -0.04924 -2.06207 D28 1.79268 -0.00154 0.00000 -0.01773 -0.01746 1.77522 D29 1.36865 -0.00063 0.00000 -0.00404 -0.00452 1.36413 D30 1.99500 -0.00097 0.00000 0.00993 0.00940 2.00440 D31 -0.27937 -0.00129 0.00000 -0.02443 -0.02505 -0.30442 D32 -0.11736 -0.00054 0.00000 -0.00846 -0.00876 -0.12613 D33 -1.50341 0.00115 0.00000 -0.02135 -0.02106 -1.52447 D34 1.92856 0.00059 0.00000 0.03625 0.03658 1.96514 D35 -0.01285 -0.00044 0.00000 0.00604 0.00604 -0.00681 D36 -1.27804 0.00191 0.00000 0.02241 0.02227 -1.25577 D37 2.18566 0.00198 0.00000 0.05889 0.05887 2.24452 D38 -2.14968 -0.00095 0.00000 -0.06566 -0.06552 -2.21520 D39 2.86832 0.00141 0.00000 -0.04928 -0.04929 2.81903 D40 0.04883 0.00147 0.00000 -0.01281 -0.01269 0.03614 D41 1.29310 -0.00137 0.00000 -0.00616 -0.00613 1.28697 D42 0.02792 0.00099 0.00000 0.01022 0.01010 0.03802 D43 -2.79157 0.00105 0.00000 0.04669 0.04669 -2.74488 Item Value Threshold Converged? Maximum Force 0.015040 0.000450 NO RMS Force 0.002847 0.000300 NO Maximum Displacement 0.135791 0.001800 NO RMS Displacement 0.027979 0.001200 NO Predicted change in Energy=-5.187109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470412 -1.376766 0.389018 2 1 0 -0.965525 -0.462214 0.107671 3 1 0 -0.815986 -2.232154 0.490229 4 6 0 -2.829840 -1.540073 0.198930 5 1 0 -3.264635 -2.539173 0.198350 6 6 0 -3.698915 -0.431094 0.188256 7 1 0 -4.773350 -0.618849 0.176569 8 6 0 -3.230613 0.850799 0.378004 9 1 0 -2.226860 1.164982 0.153671 10 1 0 -3.919737 1.676059 0.501341 11 6 0 -1.391088 -0.440737 2.186773 12 1 0 -1.665650 -1.400032 2.589817 13 1 0 -0.328622 -0.274008 2.049773 14 6 0 -2.249720 0.644775 2.241668 15 1 0 -1.859599 1.646499 2.112328 16 1 0 -3.217297 0.584218 2.719829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081885 0.000000 3 H 1.081760 1.816975 0.000000 4 C 1.382334 2.155408 2.149288 0.000000 5 H 2.146341 3.099660 2.485022 1.089609 0.000000 6 C 2.429162 2.734755 3.412665 1.408985 2.152370 7 H 3.395434 3.811668 4.285074 2.150903 2.442200 8 C 2.839098 2.632054 3.917603 2.430835 3.394900 9 H 2.662346 2.059332 3.693828 2.771815 3.847043 10 H 3.915552 3.668045 4.990743 3.409228 4.276581 11 C 2.028390 2.122318 2.533413 2.688878 3.444914 12 H 2.209564 2.744217 2.413012 2.662948 3.094108 13 H 2.297361 2.052517 2.550302 3.359261 4.144745 14 C 2.850660 2.725532 3.660581 3.046782 3.916979 15 H 3.501628 3.043795 4.331776 3.841446 4.812202 16 H 3.511374 3.604007 4.320806 3.319288 4.014433 6 7 8 9 10 6 C 0.000000 7 H 1.090779 0.000000 8 C 1.377884 2.140206 0.000000 9 H 2.171544 3.109211 1.075433 0.000000 10 H 2.141700 2.469967 1.082200 1.802195 0.000000 11 C 3.052905 3.938570 2.885058 2.722197 3.703454 12 H 3.292492 4.011460 3.522423 3.581768 4.347985 13 H 3.853414 4.835641 3.532925 3.044537 4.369955 14 C 2.733892 3.497155 2.116091 2.151946 2.623212 15 H 3.376616 4.167603 2.349616 2.050141 2.615401 16 H 2.769780 3.215097 2.356987 2.811302 2.570453 11 12 13 14 15 11 C 0.000000 12 H 1.076138 0.000000 13 H 1.084160 1.829542 0.000000 14 C 1.385134 2.154897 2.138131 0.000000 15 H 2.140467 3.089816 2.456858 1.082762 0.000000 16 H 2.160953 2.522253 3.087065 1.080977 1.827797 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 0.122312 -1.441190 0.484880 2 1 0 -0.249590 -0.972609 1.386320 3 1 0 -0.107560 -2.495226 0.405063 4 6 0 1.148502 -0.879468 -0.251497 5 1 0 1.707670 -1.488468 -0.961213 6 6 0 1.371186 0.511770 -0.241127 7 1 0 2.098039 0.922264 -0.943252 8 6 0 0.570963 1.362230 0.490257 9 1 0 0.023536 1.068449 1.368080 10 1 0 0.666933 2.435015 0.385002 11 6 0 -1.512212 -0.491306 -0.250251 12 1 0 -1.358542 -1.105667 -1.120320 13 1 0 -2.116912 -0.930117 0.535361 14 6 0 -1.337079 0.882174 -0.288693 15 1 0 -1.774471 1.502211 0.483717 16 1 0 -1.071136 1.398885 -1.200172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4478353 3.9454032 2.4573186 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 144.6386421710 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997839 -0.002520 -0.004525 -0.065496 Ang= -7.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.118273215188 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0056 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 -0.002875600 0.001651284 -0.003056392 2 1 0.003367394 0.000022357 -0.012068919 3 1 0.000130138 -0.000087796 0.000432452 4 6 -0.000235747 -0.001503502 -0.002535510 5 1 0.000164005 -0.000001088 -0.000404115 6 6 -0.000732706 -0.000141684 -0.000524339 7 1 0.000098730 0.000100306 -0.000571692 8 6 -0.002347067 -0.000845012 0.004244294 9 1 0.002672811 0.001586281 -0.011592726 10 1 0.000112591 0.000039697 0.000579261 11 6 -0.002065683 0.001228773 0.003032982 12 1 0.000123669 -0.001214505 0.010172575 13 1 0.001719061 -0.000234226 0.004405226 14 6 -0.000688283 -0.001517499 0.001979868 15 1 -0.000217117 0.001261883 0.004023166 16 1 0.000773806 -0.000345269 0.001883867 ------------------------------------------------------------------- Cartesian Forces: Max 0.012068919 RMS 0.003314902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007473868 RMS 0.001470161 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07842 0.00510 0.00718 0.00882 0.01140 Eigenvalues --- 0.01386 0.01578 0.01655 0.01747 0.01866 Eigenvalues --- 0.02165 0.02223 0.02537 0.03129 0.04115 Eigenvalues --- 0.05003 0.05579 0.06474 0.06784 0.07171 Eigenvalues --- 0.08549 0.09016 0.09927 0.11034 0.11557 Eigenvalues --- 0.12041 0.14092 0.19759 0.22153 0.22816 Eigenvalues --- 0.24410 0.25475 0.25795 0.26214 0.27521 Eigenvalues --- 0.27883 0.28216 0.30429 0.37517 0.69970 Eigenvalues --- 0.71508 0.79613 Eigenvectors required to have negative eigenvalues: D37 D43 D39 R5 R13 1 -0.25451 -0.25381 0.24265 0.23313 0.22915 A27 D22 A18 D38 R4 1 -0.20757 -0.20426 0.20327 0.20241 0.19325 RFO step: Lambda0=5.192150124D-05 Lambda=-6.64132743D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.02557273 RMS(Int)= 0.00066100 Iteration 2 RMS(Cart)= 0.00057270 RMS(Int)= 0.00025414 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00025414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04447 0.00193 0.00000 0.00373 0.00388 2.04834 R2 2.04423 0.00019 0.00000 0.00149 0.00149 2.04572 R3 2.61223 0.00092 0.00000 -0.00312 -0.00295 2.60928 R4 4.17547 0.00747 0.00000 0.14032 0.14020 4.31567 R5 4.01060 0.00563 0.00000 0.12723 0.12702 4.13762 R6 3.87870 0.00419 0.00000 0.11385 0.11428 3.99297 R7 2.05906 -0.00006 0.00000 0.00077 0.00077 2.05983 R8 2.66260 0.00066 0.00000 0.00826 0.00825 2.67084 R9 2.06127 -0.00011 0.00000 -0.00050 -0.00050 2.06078 R10 2.60382 0.00082 0.00000 -0.00133 -0.00151 2.60231 R11 2.03227 0.00333 0.00000 0.01237 0.01218 2.04445 R12 2.04506 0.00002 0.00000 -0.00123 -0.00123 2.04383 R13 4.06659 0.00511 0.00000 0.09648 0.09700 4.16359 R14 3.87420 0.00367 0.00000 0.12853 0.12805 4.00226 R15 2.03361 0.00184 0.00000 0.01058 0.01073 2.04434 R16 2.04877 0.00038 0.00000 -0.00104 -0.00140 2.04737 R17 2.61752 -0.00038 0.00000 -0.00690 -0.00688 2.61064 R18 2.04612 0.00000 0.00000 -0.00633 -0.00630 2.03983 R19 2.04275 0.00016 0.00000 0.00235 0.00235 2.04510 A1 1.99374 -0.00059 0.00000 -0.01293 -0.01295 1.98079 A2 2.12122 0.00066 0.00000 0.00907 0.00894 2.13016 A3 1.88510 -0.00002 0.00000 0.02581 0.02570 1.91080 A4 2.11109 -0.00038 0.00000 -0.00450 -0.00463 2.10646 A5 1.52272 -0.00025 0.00000 -0.01207 -0.01169 1.51102 A6 1.61964 0.00095 0.00000 0.00719 0.00664 1.62628 A7 1.22411 -0.00026 0.00000 -0.02721 -0.02722 1.19689 A8 1.54705 -0.00056 0.00000 -0.03629 -0.03594 1.51111 A9 2.09535 -0.00015 0.00000 -0.00313 -0.00317 2.09218 A10 2.11139 0.00018 0.00000 0.00717 0.00715 2.11854 A11 2.06640 -0.00010 0.00000 -0.00634 -0.00640 2.06001 A12 2.06255 -0.00017 0.00000 -0.00235 -0.00218 2.06037 A13 2.11948 0.00025 0.00000 -0.00076 -0.00112 2.11836 A14 2.09023 -0.00012 0.00000 0.00216 0.00231 2.09254 A15 2.16553 -0.00044 0.00000 -0.01394 -0.01449 2.15103 A16 2.10450 0.00025 0.00000 0.00720 0.00729 2.11179 A17 1.97722 -0.00002 0.00000 -0.00018 -0.00007 1.97716 A18 1.28394 -0.00024 0.00000 -0.03282 -0.03320 1.25074 A19 1.60733 -0.00094 0.00000 -0.05285 -0.05272 1.55461 A20 1.99220 0.00111 0.00000 0.03246 0.03248 2.02468 A21 1.74270 0.00005 0.00000 -0.00823 -0.00807 1.73463 A22 2.02022 -0.00037 0.00000 -0.01127 -0.01119 2.00903 A23 2.12421 -0.00079 0.00000 -0.01484 -0.01482 2.10940 A24 2.08515 0.00099 0.00000 0.01912 0.01883 2.10398 A25 1.15385 -0.00099 0.00000 -0.03340 -0.03335 1.12049 A26 1.71571 0.00057 0.00000 0.02264 0.02252 1.73823 A27 2.04008 0.00114 0.00000 0.03039 0.03101 2.07109 A28 2.09088 0.00122 0.00000 0.03360 0.03295 2.12383 A29 2.12762 -0.00128 0.00000 -0.03630 -0.03699 2.09063 A30 2.01216 -0.00024 0.00000 -0.01891 -0.01962 1.99254 D1 -1.77881 0.00027 0.00000 0.00295 0.00297 -1.77584 D2 -1.35635 -0.00023 0.00000 -0.00922 -0.00883 -1.36518 D3 1.71656 0.00129 0.00000 0.02906 0.02907 1.74564 D4 2.13902 0.00080 0.00000 0.01689 0.01728 2.15630 D5 -0.11698 -0.00024 0.00000 -0.00333 -0.00331 -0.12029 D6 0.30547 -0.00074 0.00000 -0.01550 -0.01510 0.29037 D7 2.81723 -0.00114 0.00000 -0.04136 -0.04141 2.77582 D8 -0.47864 -0.00173 0.00000 -0.05940 -0.05945 -0.53809 D9 0.05292 -0.00003 0.00000 -0.01211 -0.01210 0.04082 D10 3.04024 -0.00062 0.00000 -0.03015 -0.03014 3.01009 D11 -1.49109 -0.00030 0.00000 -0.00219 -0.00228 -1.49336 D12 1.49623 -0.00089 0.00000 -0.02023 -0.02032 1.47591 D13 0.23904 0.00071 0.00000 0.01458 0.01480 0.25385 D14 2.23937 0.00000 0.00000 -0.00064 -0.00060 2.23877 D15 -1.93405 -0.00041 0.00000 -0.00568 -0.00578 -1.93983 D16 0.25243 0.00089 0.00000 0.01622 0.01654 0.26896 D17 -2.04242 0.00116 0.00000 0.02076 0.02095 -2.02147 D18 -2.99321 0.00040 0.00000 0.01864 0.01857 -2.97464 D19 -0.01033 0.00004 0.00000 0.01195 0.01186 0.00153 D20 -0.00340 -0.00019 0.00000 0.00114 0.00110 -0.00230 D21 2.97948 -0.00054 0.00000 -0.00554 -0.00561 2.97387 D22 0.44986 0.00141 0.00000 0.04822 0.04818 0.49804 D23 -2.99598 0.00058 0.00000 0.01977 0.01975 -2.97623 D24 -2.85292 0.00105 0.00000 0.04102 0.04095 -2.81197 D25 -0.01557 0.00022 0.00000 0.01258 0.01251 -0.00306 D26 -1.65098 -0.00095 0.00000 -0.03006 -0.02979 -1.68077 D27 -2.06207 -0.00074 0.00000 -0.02761 -0.02762 -2.08969 D28 1.77522 -0.00022 0.00000 -0.00482 -0.00471 1.77051 D29 1.36413 -0.00001 0.00000 -0.00237 -0.00255 1.36158 D30 2.00440 -0.00025 0.00000 0.00555 0.00538 2.00978 D31 -0.30442 0.00020 0.00000 0.01422 0.01384 -0.29058 D32 -0.12613 -0.00038 0.00000 -0.00457 -0.00466 -0.13078 D33 -1.52447 -0.00025 0.00000 -0.01604 -0.01573 -1.54020 D34 1.96514 0.00008 0.00000 0.00192 0.00184 1.96697 D35 -0.00681 0.00007 0.00000 0.00592 0.00625 -0.00056 D36 -1.25577 0.00024 0.00000 -0.03159 -0.03173 -1.28750 D37 2.24452 0.00127 0.00000 0.04313 0.04289 2.28742 D38 -2.21520 -0.00094 0.00000 -0.02068 -0.02042 -2.23563 D39 2.81903 -0.00077 0.00000 -0.05819 -0.05841 2.76062 D40 0.03614 0.00026 0.00000 0.01654 0.01622 0.05235 D41 1.28697 -0.00031 0.00000 0.00411 0.00435 1.29132 D42 0.03802 -0.00014 0.00000 -0.03340 -0.03364 0.00438 D43 -2.74488 0.00088 0.00000 0.04132 0.04099 -2.70389 Item Value Threshold Converged? Maximum Force 0.007474 0.000450 NO RMS Force 0.001470 0.000300 NO Maximum Displacement 0.116589 0.001800 NO RMS Displacement 0.025623 0.001200 NO Predicted change in Energy=-3.280166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468951 -1.376110 0.376804 2 1 0 -0.942439 -0.482099 0.063041 3 1 0 -0.823757 -2.237001 0.497212 4 6 0 -2.826152 -1.534787 0.178425 5 1 0 -3.261940 -2.533896 0.180172 6 6 0 -3.704141 -0.427230 0.176378 7 1 0 -4.776897 -0.623232 0.174430 8 6 0 -3.241085 0.855070 0.370399 9 1 0 -2.243731 1.173176 0.097358 10 1 0 -3.926620 1.678255 0.519255 11 6 0 -1.386942 -0.437665 2.206519 12 1 0 -1.671937 -1.381639 2.651513 13 1 0 -0.321163 -0.295050 2.073949 14 6 0 -2.242104 0.646906 2.236857 15 1 0 -1.879919 1.657777 2.126722 16 1 0 -3.190071 0.569756 2.753196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083937 0.000000 3 H 1.082547 1.811705 0.000000 4 C 1.380771 2.160982 2.145767 0.000000 5 H 2.143349 3.098981 2.476570 1.090015 0.000000 6 C 2.436518 2.764571 3.416844 1.413348 2.152580 7 H 3.398572 3.838671 4.282027 2.153220 2.438394 8 C 2.849328 2.676988 3.926891 2.433196 3.394366 9 H 2.679036 2.105820 3.715579 2.771074 3.845256 10 H 3.922955 3.712222 4.995746 3.413332 4.277732 11 C 2.057975 2.189533 2.544901 2.718118 3.466393 12 H 2.283755 2.835759 2.468211 2.733465 3.156475 13 H 2.316551 2.112990 2.551446 3.377119 4.152950 14 C 2.854849 2.772952 3.654449 3.055821 3.922694 15 H 3.526411 3.117165 4.352020 3.857938 4.823812 16 H 3.520779 3.659943 4.308920 3.345293 4.032155 6 7 8 9 10 6 C 0.000000 7 H 1.090517 0.000000 8 C 1.377083 2.140677 0.000000 9 H 2.168026 3.106437 1.081877 0.000000 10 H 2.144790 2.477644 1.081549 1.806990 0.000000 11 C 3.080745 3.956717 2.912104 2.788810 3.711326 12 H 3.341712 4.043748 3.559294 3.657559 4.358103 13 H 3.881080 4.854837 3.570828 3.123919 4.394351 14 C 2.745340 3.506000 2.127196 2.203275 2.617523 15 H 3.388049 4.172161 2.362580 2.117903 2.602567 16 H 2.810380 3.254424 2.400361 2.883253 2.600340 11 12 13 14 15 11 C 0.000000 12 H 1.081816 0.000000 13 H 1.083420 1.827250 0.000000 14 C 1.381491 2.147563 2.145655 0.000000 15 H 2.154129 3.091393 2.499208 1.079429 0.000000 16 H 2.136592 2.474472 3.072441 1.082219 1.814596 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 0.104785 -1.447591 0.485463 2 1 0 -0.231630 -1.006971 1.416912 3 1 0 -0.153713 -2.494006 0.384958 4 6 0 1.136988 -0.902631 -0.252171 5 1 0 1.674842 -1.519856 -0.971810 6 6 0 1.386856 0.488455 -0.252537 7 1 0 2.107722 0.879806 -0.971162 8 6 0 0.611952 1.356237 0.484236 9 1 0 0.107533 1.071270 1.397917 10 1 0 0.707498 2.426907 0.364716 11 6 0 -1.544644 -0.458791 -0.247284 12 1 0 -1.441508 -1.049907 -1.147435 13 1 0 -2.147847 -0.909166 0.531886 14 6 0 -1.326625 0.905255 -0.266430 15 1 0 -1.742124 1.556490 0.487507 16 1 0 -1.096643 1.399827 -1.201152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4264392 3.8839612 2.4300663 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 144.1941161011 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000767 -0.004831 0.009802 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.115209676443 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0055 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 -0.001469914 0.001221820 -0.003474453 2 1 0.001002309 -0.000202961 -0.007124244 3 1 -0.000029539 -0.000002321 0.000498743 4 6 -0.000988583 0.000890450 -0.000158074 5 1 0.000071106 0.000034711 -0.000223465 6 6 0.001652452 -0.000996467 0.000383756 7 1 0.000132555 0.000001049 -0.000263314 8 6 0.001179930 -0.001063415 0.002386883 9 1 0.000112605 0.000425093 -0.007187265 10 1 -0.000049088 -0.000145066 0.000436242 11 6 -0.000781780 -0.000743198 0.000673454 12 1 0.000602257 0.000175600 0.004795750 13 1 0.000935284 0.000151393 0.002573615 14 6 -0.002090325 -0.001368012 0.006691429 15 1 0.001384334 0.001023504 0.000934440 16 1 -0.001663604 0.000597819 -0.000943498 ------------------------------------------------------------------- Cartesian Forces: Max 0.007187265 RMS 0.002166354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003564463 RMS 0.000964852 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07830 0.00495 0.00584 0.00809 0.01069 Eigenvalues --- 0.01235 0.01435 0.01673 0.01808 0.01986 Eigenvalues --- 0.02216 0.02321 0.02593 0.03252 0.04078 Eigenvalues --- 0.04998 0.05856 0.06431 0.06836 0.07137 Eigenvalues --- 0.08468 0.08955 0.09931 0.11017 0.11520 Eigenvalues --- 0.11980 0.14037 0.19584 0.22115 0.22790 Eigenvalues --- 0.24425 0.25468 0.25801 0.26215 0.27529 Eigenvalues --- 0.27863 0.28195 0.30463 0.37490 0.69953 Eigenvalues --- 0.71421 0.79632 Eigenvectors required to have negative eigenvalues: D43 D37 D39 R5 R13 1 -0.25117 -0.25047 0.23928 0.23499 0.23027 A27 A18 D22 D38 R4 1 -0.20741 0.20521 -0.20262 0.20155 0.19560 RFO step: Lambda0=1.419853963D-05 Lambda=-5.42129293D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.03034471 RMS(Int)= 0.00102894 Iteration 2 RMS(Cart)= 0.00100364 RMS(Int)= 0.00044811 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00044811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04834 0.00038 0.00000 0.00014 0.00043 2.04877 R2 2.04572 0.00004 0.00000 0.00153 0.00153 2.04725 R3 2.60928 -0.00102 0.00000 0.00007 0.00036 2.60964 R4 4.31567 0.00347 0.00000 0.11046 0.11003 4.42570 R5 4.13762 0.00356 0.00000 0.10506 0.10492 4.24254 R6 3.99297 0.00298 0.00000 0.09437 0.09508 4.08805 R7 2.05983 -0.00006 0.00000 -0.00146 -0.00146 2.05837 R8 2.67084 -0.00243 0.00000 -0.01393 -0.01420 2.65664 R9 2.06078 -0.00013 0.00000 -0.00094 -0.00094 2.05983 R10 2.60231 -0.00035 0.00000 0.00412 0.00355 2.60586 R11 2.04445 -0.00007 0.00000 -0.00708 -0.00743 2.03702 R12 2.04383 -0.00002 0.00000 0.00082 0.00082 2.04465 R13 4.16359 0.00277 0.00000 0.13958 0.14069 4.30428 R14 4.00226 0.00217 0.00000 0.11459 0.11345 4.11571 R15 2.04434 -0.00017 0.00000 -0.00074 -0.00027 2.04406 R16 2.04737 0.00033 0.00000 -0.00057 -0.00103 2.04634 R17 2.61064 0.00086 0.00000 0.00610 0.00638 2.61702 R18 2.03983 0.00097 0.00000 0.00921 0.00936 2.04919 R19 2.04510 0.00096 0.00000 -0.00374 -0.00374 2.04136 A1 1.98079 -0.00027 0.00000 -0.01711 -0.01712 1.96366 A2 2.13016 0.00056 0.00000 0.01300 0.01337 2.14353 A3 1.91080 0.00037 0.00000 0.03067 0.03033 1.94113 A4 2.10646 -0.00018 0.00000 0.00201 0.00166 2.10812 A5 1.51102 -0.00020 0.00000 -0.01905 -0.01851 1.49252 A6 1.62628 -0.00051 0.00000 -0.00787 -0.00837 1.61792 A7 1.19689 -0.00054 0.00000 -0.03482 -0.03449 1.16240 A8 1.51111 -0.00073 0.00000 -0.03892 -0.03850 1.47262 A9 2.09218 0.00040 0.00000 0.00703 0.00707 2.09925 A10 2.11854 -0.00092 0.00000 -0.02224 -0.02231 2.09623 A11 2.06001 0.00048 0.00000 0.01482 0.01484 2.07484 A12 2.06037 -0.00022 0.00000 0.00830 0.00878 2.06915 A13 2.11836 0.00032 0.00000 -0.01272 -0.01369 2.10468 A14 2.09254 -0.00005 0.00000 0.00335 0.00380 2.09634 A15 2.15103 -0.00016 0.00000 -0.01315 -0.01430 2.13673 A16 2.11179 -0.00025 0.00000 -0.00565 -0.00550 2.10629 A17 1.97716 0.00027 0.00000 0.00658 0.00665 1.98381 A18 1.25074 -0.00211 0.00000 -0.05675 -0.05673 1.19400 A19 1.55461 -0.00140 0.00000 -0.04924 -0.04979 1.50482 A20 2.02468 0.00059 0.00000 0.03713 0.03663 2.06131 A21 1.73463 -0.00034 0.00000 0.00852 0.00827 1.74289 A22 2.00903 -0.00026 0.00000 -0.01373 -0.01395 1.99508 A23 2.10940 0.00019 0.00000 0.00878 0.00774 2.11713 A24 2.10398 -0.00002 0.00000 -0.01703 -0.01780 2.08618 A25 1.12049 -0.00048 0.00000 -0.03737 -0.03702 1.08347 A26 1.73823 -0.00125 0.00000 -0.04353 -0.04312 1.69511 A27 2.07109 -0.00038 0.00000 -0.02239 -0.02157 2.04952 A28 2.12383 -0.00207 0.00000 -0.04710 -0.04758 2.07625 A29 2.09063 0.00187 0.00000 0.07102 0.07057 2.16120 A30 1.99254 0.00061 0.00000 -0.00530 -0.00548 1.98706 D1 -1.77584 0.00012 0.00000 0.00730 0.00751 -1.76834 D2 -1.36518 -0.00012 0.00000 -0.00308 -0.00259 -1.36776 D3 1.74564 -0.00011 0.00000 0.01319 0.01346 1.75910 D4 2.15630 -0.00035 0.00000 0.00281 0.00337 2.15967 D5 -0.12029 -0.00005 0.00000 -0.00718 -0.00710 -0.12739 D6 0.29037 -0.00028 0.00000 -0.01756 -0.01719 0.27318 D7 2.77582 -0.00004 0.00000 -0.02499 -0.02494 2.75089 D8 -0.53809 -0.00026 0.00000 -0.02624 -0.02615 -0.56424 D9 0.04082 -0.00029 0.00000 -0.01493 -0.01487 0.02594 D10 3.01009 -0.00050 0.00000 -0.01617 -0.01609 2.99401 D11 -1.49336 0.00025 0.00000 0.01183 0.01159 -1.48178 D12 1.47591 0.00004 0.00000 0.01058 0.01037 1.48629 D13 0.25385 0.00035 0.00000 0.02324 0.02359 0.27744 D14 2.23877 0.00002 0.00000 0.00093 0.00086 2.23964 D15 -1.93983 -0.00015 0.00000 0.00268 0.00260 -1.93723 D16 0.26896 0.00039 0.00000 0.02553 0.02600 0.29496 D17 -2.02147 0.00003 0.00000 -0.01656 -0.01678 -2.03825 D18 -2.97464 0.00019 0.00000 0.00611 0.00605 -2.96859 D19 0.00153 0.00051 0.00000 -0.00090 -0.00100 0.00053 D20 -0.00230 -0.00003 0.00000 0.00423 0.00418 0.00188 D21 2.97387 0.00030 0.00000 -0.00278 -0.00287 2.97100 D22 0.49804 0.00024 0.00000 0.04554 0.04533 0.54338 D23 -2.97623 -0.00023 0.00000 0.00103 0.00112 -2.97511 D24 -2.81197 0.00056 0.00000 0.03883 0.03860 -2.77337 D25 -0.00306 0.00009 0.00000 -0.00568 -0.00562 -0.00868 D26 -1.68077 -0.00126 0.00000 -0.05428 -0.05370 -1.73447 D27 -2.08969 -0.00075 0.00000 -0.03430 -0.03457 -2.12427 D28 1.77051 -0.00074 0.00000 -0.01106 -0.01054 1.75997 D29 1.36158 -0.00023 0.00000 0.00891 0.00859 1.37018 D30 2.00978 0.00027 0.00000 0.00602 0.00579 2.01557 D31 -0.29058 -0.00087 0.00000 -0.03503 -0.03576 -0.32634 D32 -0.13078 -0.00011 0.00000 -0.00941 -0.00946 -0.14024 D33 -1.54020 -0.00012 0.00000 -0.01992 -0.01929 -1.55949 D34 1.96697 0.00014 0.00000 0.04741 0.04830 2.01527 D35 -0.00056 -0.00017 0.00000 0.01602 0.01653 0.01597 D36 -1.28750 0.00081 0.00000 0.04710 0.04650 -1.24101 D37 2.28742 -0.00046 0.00000 -0.00254 -0.00281 2.28461 D38 -2.23563 -0.00080 0.00000 -0.04754 -0.04709 -2.28272 D39 2.76062 0.00018 0.00000 -0.01646 -0.01713 2.74349 D40 0.05235 -0.00109 0.00000 -0.06609 -0.06643 -0.01408 D41 1.29132 -0.00047 0.00000 0.02234 0.02275 1.31407 D42 0.00438 0.00051 0.00000 0.05342 0.05271 0.05709 D43 -2.70389 -0.00077 0.00000 0.00379 0.00341 -2.70048 Item Value Threshold Converged? Maximum Force 0.003564 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.116563 0.001800 NO RMS Displacement 0.030645 0.001200 NO Predicted change in Energy=-2.360152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473648 -1.353629 0.351638 2 1 0 -0.952570 -0.464260 0.015614 3 1 0 -0.809460 -2.199787 0.480217 4 6 0 -2.829526 -1.540803 0.168285 5 1 0 -3.251156 -2.545108 0.175037 6 6 0 -3.701590 -0.438205 0.180570 7 1 0 -4.775586 -0.623555 0.198319 8 6 0 -3.216512 0.838005 0.374280 9 1 0 -2.234224 1.138745 0.047737 10 1 0 -3.892673 1.666827 0.537206 11 6 0 -1.413504 -0.450922 2.212800 12 1 0 -1.671914 -1.389177 2.684940 13 1 0 -0.349605 -0.293725 2.086178 14 6 0 -2.262790 0.641440 2.270328 15 1 0 -1.850390 1.634948 2.133373 16 1 0 -3.222699 0.631438 2.765706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084164 0.000000 3 H 1.083357 1.802330 0.000000 4 C 1.380962 2.169151 2.147609 0.000000 5 H 2.147171 3.104648 2.484806 1.089241 0.000000 6 C 2.414744 2.754087 3.399614 1.405834 2.154522 7 H 3.385160 3.830692 4.277164 2.151603 2.452916 8 C 2.800240 2.636279 3.877280 2.418867 3.389152 9 H 2.623501 2.052630 3.655515 2.747524 3.823758 10 H 3.874180 3.668486 4.945721 3.399305 4.275875 11 C 2.069402 2.245054 2.534806 2.715327 3.451820 12 H 2.341981 2.915172 2.502343 2.774276 3.182734 13 H 2.322821 2.163304 2.534492 3.373947 4.140070 14 C 2.878267 2.832487 3.659131 3.082525 3.939696 15 H 3.499730 3.114106 4.303679 3.860786 4.823909 16 H 3.581535 3.730556 4.366122 3.408784 4.099124 6 7 8 9 10 6 C 0.000000 7 H 1.090017 0.000000 8 C 1.378962 2.144255 0.000000 9 H 2.158142 3.096271 1.077944 0.000000 10 H 2.143562 2.477948 1.081982 1.808011 0.000000 11 C 3.060304 3.923205 2.879640 2.808580 3.665891 12 H 3.360923 4.049968 3.561639 3.696136 4.345537 13 H 3.858500 4.823081 3.525700 3.123940 4.335483 14 C 2.757330 3.493934 2.131483 2.277727 2.590685 15 H 3.396814 4.171576 2.365548 2.177941 2.592236 16 H 2.838380 3.252375 2.400339 2.936290 2.546980 11 12 13 14 15 11 C 0.000000 12 H 1.081672 0.000000 13 H 1.082878 1.818524 0.000000 14 C 1.384866 2.155098 2.137457 0.000000 15 H 2.132612 3.079190 2.444251 1.084384 0.000000 16 H 2.179541 2.548400 3.093922 1.080243 1.813866 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 0.328834 -1.401818 0.495477 2 1 0 -0.031328 -1.023946 1.445691 3 1 0 0.198939 -2.473025 0.399011 4 6 0 1.260104 -0.730753 -0.272289 5 1 0 1.860191 -1.270336 -1.003857 6 6 0 1.296739 0.674597 -0.267840 7 1 0 1.925087 1.181718 -1.000058 8 6 0 0.408032 1.397298 0.499909 9 1 0 0.018484 1.028051 1.434720 10 1 0 0.330204 2.470947 0.390793 11 6 0 -1.454380 -0.665777 -0.253398 12 1 0 -1.318491 -1.238096 -1.161142 13 1 0 -1.984262 -1.192403 0.530511 14 6 0 -1.460233 0.718977 -0.269952 15 1 0 -1.952751 1.251638 0.536017 16 1 0 -1.320651 1.310303 -1.163134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4629291 3.8495101 2.4489455 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 144.2026169879 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997397 -0.003856 -0.004281 -0.071881 Ang= -8.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113983867192 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0054 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 0.003440979 -0.001276759 0.002088417 2 1 -0.000610675 0.000439375 -0.004787359 3 1 -0.000473738 -0.000481345 -0.000011911 4 6 0.001209452 -0.001206220 -0.000354904 5 1 0.000059872 0.000042749 -0.000137516 6 6 -0.002672022 0.001039881 0.000892280 7 1 -0.000053187 0.000098827 -0.000228211 8 6 -0.002714570 0.001649188 0.004017491 9 1 0.002269317 0.001359760 -0.004316612 10 1 0.000166960 0.000218230 -0.000038530 11 6 -0.002626805 -0.000488962 0.003279342 12 1 -0.000890190 -0.000125565 0.001575227 13 1 0.001546489 -0.000297324 0.001495682 14 6 0.001393469 0.000974962 -0.005520507 15 1 -0.000855204 0.001261613 0.002020869 16 1 0.000809855 -0.003208409 0.000026242 ------------------------------------------------------------------- Cartesian Forces: Max 0.005520507 RMS 0.001949820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003962606 RMS 0.001174555 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07831 0.00532 0.00747 0.00866 0.01210 Eigenvalues --- 0.01226 0.01426 0.01678 0.01821 0.02014 Eigenvalues --- 0.02214 0.02470 0.02706 0.03325 0.04001 Eigenvalues --- 0.04988 0.06145 0.06436 0.07106 0.07505 Eigenvalues --- 0.08385 0.08901 0.10300 0.11030 0.11517 Eigenvalues --- 0.11959 0.14017 0.19387 0.22080 0.22756 Eigenvalues --- 0.24565 0.25461 0.25820 0.26234 0.27527 Eigenvalues --- 0.27869 0.28196 0.30487 0.37940 0.69883 Eigenvalues --- 0.71383 0.79664 Eigenvectors required to have negative eigenvalues: D43 D37 D39 R5 R13 1 0.25279 0.25187 -0.24110 -0.22805 -0.21975 A18 D22 D38 A27 R4 1 -0.20899 0.20323 -0.20311 0.20038 -0.18942 RFO step: Lambda0=7.196598251D-07 Lambda=-2.08056014D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.966 Iteration 1 RMS(Cart)= 0.03052407 RMS(Int)= 0.00085873 Iteration 2 RMS(Cart)= 0.00078747 RMS(Int)= 0.00028608 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00028608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04877 0.00071 0.00000 0.00008 0.00025 2.04902 R2 2.04725 0.00008 0.00000 0.00037 0.00037 2.04762 R3 2.60964 0.00151 0.00000 -0.00080 -0.00080 2.60884 R4 4.42570 0.00023 0.00000 0.09077 0.09065 4.51635 R5 4.24254 0.00091 0.00000 0.12538 0.12510 4.36764 R6 4.08805 0.00179 0.00000 0.13915 0.13934 4.22739 R7 2.05837 -0.00006 0.00000 0.00119 0.00119 2.05956 R8 2.65664 0.00379 0.00000 0.01796 0.01793 2.67458 R9 2.05983 0.00003 0.00000 -0.00014 -0.00014 2.05969 R10 2.60586 0.00111 0.00000 0.00047 0.00044 2.60630 R11 2.03702 0.00325 0.00000 0.01675 0.01662 2.05364 R12 2.04465 0.00006 0.00000 -0.00112 -0.00112 2.04353 R13 4.30428 0.00041 0.00000 0.10212 0.10333 4.40761 R14 4.11571 -0.00026 0.00000 0.12503 0.12407 4.23978 R15 2.04406 0.00076 0.00000 0.01139 0.01139 2.05546 R16 2.04634 0.00130 0.00000 0.00181 0.00167 2.04801 R17 2.61702 -0.00023 0.00000 -0.01094 -0.01092 2.60610 R18 2.04919 0.00115 0.00000 -0.00587 -0.00588 2.04330 R19 2.04136 -0.00068 0.00000 0.00027 0.00027 2.04163 A1 1.96366 0.00036 0.00000 0.00653 0.00625 1.96991 A2 2.14353 -0.00022 0.00000 -0.01470 -0.01498 2.12855 A3 1.94113 0.00102 0.00000 0.04168 0.04195 1.98309 A4 2.10812 -0.00009 0.00000 -0.00609 -0.00632 2.10180 A5 1.49252 0.00041 0.00000 -0.01382 -0.01383 1.47869 A6 1.61792 -0.00141 0.00000 0.00744 0.00725 1.62516 A7 1.16240 -0.00094 0.00000 -0.03631 -0.03650 1.12591 A8 1.47262 -0.00099 0.00000 -0.04391 -0.04377 1.42884 A9 2.09925 -0.00087 0.00000 -0.00699 -0.00698 2.09227 A10 2.09623 0.00163 0.00000 0.01878 0.01867 2.11490 A11 2.07484 -0.00088 0.00000 -0.01427 -0.01428 2.06056 A12 2.06915 -0.00029 0.00000 -0.00881 -0.00875 2.06039 A13 2.10468 0.00038 0.00000 0.00725 0.00716 2.11184 A14 2.09634 -0.00017 0.00000 0.00060 0.00063 2.09697 A15 2.13673 -0.00002 0.00000 -0.00623 -0.00673 2.13000 A16 2.10629 0.00065 0.00000 0.00773 0.00765 2.11394 A17 1.98381 -0.00069 0.00000 -0.01106 -0.01097 1.97285 A18 1.19400 -0.00166 0.00000 -0.03182 -0.03154 1.16246 A19 1.50482 -0.00211 0.00000 -0.05447 -0.05402 1.45079 A20 2.06131 0.00060 0.00000 0.01607 0.01604 2.07735 A21 1.74289 -0.00045 0.00000 -0.00030 -0.00036 1.74253 A22 1.99508 -0.00034 0.00000 -0.00830 -0.00835 1.98673 A23 2.11713 -0.00063 0.00000 -0.02099 -0.02089 2.09625 A24 2.08618 0.00095 0.00000 0.02113 0.02092 2.10710 A25 1.08347 -0.00061 0.00000 -0.02179 -0.02186 1.06161 A26 1.69511 0.00358 0.00000 0.03657 0.03635 1.73146 A27 2.04952 -0.00033 0.00000 0.01404 0.01476 2.06428 A28 2.07625 0.00305 0.00000 0.05147 0.05109 2.12734 A29 2.16120 -0.00396 0.00000 -0.05400 -0.05420 2.10700 A30 1.98706 0.00038 0.00000 -0.01404 -0.01446 1.97260 D1 -1.76834 -0.00098 0.00000 -0.00625 -0.00672 -1.77506 D2 -1.36776 -0.00059 0.00000 -0.01615 -0.01607 -1.38383 D3 1.75910 -0.00110 0.00000 0.03334 0.03284 1.79194 D4 2.15967 -0.00071 0.00000 0.02344 0.02349 2.18317 D5 -0.12739 0.00010 0.00000 -0.00110 -0.00130 -0.12869 D6 0.27318 0.00049 0.00000 -0.01100 -0.01064 0.26254 D7 2.75089 -0.00016 0.00000 -0.05350 -0.05338 2.69751 D8 -0.56424 -0.00106 0.00000 -0.07154 -0.07151 -0.63574 D9 0.02594 -0.00038 0.00000 -0.01317 -0.01334 0.01260 D10 2.99401 -0.00128 0.00000 -0.03121 -0.03147 2.96254 D11 -1.48178 -0.00002 0.00000 -0.00145 -0.00148 -1.48326 D12 1.48629 -0.00092 0.00000 -0.01949 -0.01961 1.46668 D13 0.27744 -0.00030 0.00000 0.00809 0.00835 0.28579 D14 2.23964 0.00032 0.00000 0.01290 0.01275 2.25239 D15 -1.93723 0.00032 0.00000 0.00620 0.00578 -1.93145 D16 0.29496 -0.00037 0.00000 0.00484 0.00497 0.29993 D17 -2.03825 0.00045 0.00000 0.02159 0.02174 -2.01651 D18 -2.96859 0.00107 0.00000 0.01527 0.01522 -2.95337 D19 0.00053 0.00055 0.00000 0.00901 0.00904 0.00956 D20 0.00188 0.00017 0.00000 -0.00186 -0.00194 -0.00005 D21 2.97100 -0.00035 0.00000 -0.00812 -0.00813 2.96288 D22 0.54338 0.00155 0.00000 0.05227 0.05229 0.59566 D23 -2.97511 0.00122 0.00000 0.01922 0.01900 -2.95611 D24 -2.77337 0.00101 0.00000 0.04501 0.04507 -2.72831 D25 -0.00868 0.00068 0.00000 0.01196 0.01178 0.00311 D26 -1.73447 0.00142 0.00000 -0.00927 -0.00930 -1.74377 D27 -2.12427 0.00052 0.00000 -0.01285 -0.01310 -2.13737 D28 1.75997 0.00147 0.00000 0.01800 0.01790 1.77787 D29 1.37018 0.00058 0.00000 0.01442 0.01410 1.38427 D30 2.01557 0.00003 0.00000 0.00212 0.00211 2.01768 D31 -0.32634 0.00245 0.00000 0.03271 0.03250 -0.29383 D32 -0.14024 0.00014 0.00000 0.00123 0.00122 -0.13902 D33 -1.55949 -0.00038 0.00000 -0.01779 -0.01767 -1.57716 D34 2.01527 -0.00058 0.00000 -0.00373 -0.00397 2.01130 D35 0.01597 -0.00007 0.00000 -0.01127 -0.01087 0.00510 D36 -1.24101 -0.00141 0.00000 -0.04882 -0.04937 -1.29037 D37 2.28461 0.00009 0.00000 0.00512 0.00483 2.28944 D38 -2.28272 0.00001 0.00000 -0.01728 -0.01688 -2.29960 D39 2.74349 -0.00133 0.00000 -0.05483 -0.05537 2.68812 D40 -0.01408 0.00017 0.00000 -0.00089 -0.00117 -0.01525 D41 1.31407 0.00014 0.00000 0.00529 0.00576 1.31983 D42 0.05709 -0.00120 0.00000 -0.03226 -0.03273 0.02436 D43 -2.70048 0.00030 0.00000 0.02168 0.02147 -2.67901 Item Value Threshold Converged? Maximum Force 0.003963 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.102380 0.001800 NO RMS Displacement 0.030683 0.001200 NO Predicted change in Energy=-1.160449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463722 -1.365081 0.351182 2 1 0 -0.929656 -0.504833 -0.036688 3 1 0 -0.822362 -2.224871 0.504493 4 6 0 -2.820655 -1.530630 0.158292 5 1 0 -3.252882 -2.531039 0.171699 6 6 0 -3.702861 -0.423971 0.170999 7 1 0 -4.774276 -0.622809 0.193562 8 6 0 -3.231960 0.857640 0.365703 9 1 0 -2.262634 1.178444 -0.006440 10 1 0 -3.909778 1.680827 0.545500 11 6 0 -1.398890 -0.447171 2.225697 12 1 0 -1.669350 -1.370932 2.732264 13 1 0 -0.330382 -0.308083 2.109589 14 6 0 -2.250745 0.636756 2.262161 15 1 0 -1.890137 1.650481 2.155075 16 1 0 -3.197556 0.577503 2.779141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084295 0.000000 3 H 1.083552 1.806355 0.000000 4 C 1.380536 2.160128 2.143595 0.000000 5 H 2.143075 3.089712 2.472230 1.089872 0.000000 6 C 2.435550 2.782147 3.413464 1.415325 2.154581 7 H 3.396407 3.853315 4.275618 2.154535 2.440586 8 C 2.840312 2.705339 3.915010 2.432288 3.394293 9 H 2.689921 2.147363 3.730683 2.770850 3.843513 10 H 3.911331 3.741281 4.978785 3.413148 4.279143 11 C 2.088198 2.311254 2.540698 2.733032 3.463915 12 H 2.389952 2.994056 2.531712 2.824241 3.226440 13 H 2.343864 2.237040 2.548030 3.391701 4.151863 14 C 2.877255 2.886730 3.649464 3.073861 3.925460 15 H 3.539700 3.220517 4.345449 3.869428 4.824518 16 H 3.560168 3.774085 4.320749 3.384542 4.057690 6 7 8 9 10 6 C 0.000000 7 H 1.089943 0.000000 8 C 1.379197 2.144784 0.000000 9 H 2.161822 3.097234 1.086738 0.000000 10 H 2.147845 2.485549 1.081389 1.808345 0.000000 11 C 3.087168 3.943812 2.919291 2.893288 3.695403 12 H 3.404700 4.079861 3.606785 3.788378 4.372035 13 H 3.891681 4.849578 3.580392 3.228148 4.383402 14 C 2.758032 3.497687 2.146654 2.332406 2.605648 15 H 3.394978 4.163369 2.372960 2.243595 2.582751 16 H 2.839135 3.257609 2.429885 2.999112 2.591088 11 12 13 14 15 11 C 0.000000 12 H 1.087701 0.000000 13 H 1.083760 1.819398 0.000000 14 C 1.379088 2.142389 2.145645 0.000000 15 H 2.155565 3.083964 2.504172 1.081270 0.000000 16 H 2.142768 2.476693 3.074613 1.080384 1.802799 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 0.197591 -1.441094 0.493509 2 1 0 -0.075353 -1.064209 1.472874 3 1 0 -0.035981 -2.491516 0.366455 4 6 0 1.182380 -0.846591 -0.269796 5 1 0 1.721207 -1.433344 -1.013574 6 6 0 1.357013 0.557907 -0.275670 7 1 0 2.022476 0.988555 -1.023786 8 6 0 0.554531 1.376699 0.491002 9 1 0 0.176827 1.068269 1.462192 10 1 0 0.568046 2.450492 0.363776 11 6 0 -1.532044 -0.529609 -0.240062 12 1 0 -1.483446 -1.092938 -1.169250 13 1 0 -2.107237 -1.017454 0.538203 14 6 0 -1.386295 0.841685 -0.254033 15 1 0 -1.816496 1.469665 0.513896 16 1 0 -1.209104 1.368488 -1.180484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002883 3.8199397 2.4174136 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 143.7325583424 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998873 0.001652 -0.004337 0.047234 Ang= 5.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113340386405 A.U. after 15 cycles NFock= 14 Conv=0.16D-08 -V/T= 1.0054 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 0.000398393 -0.000548891 -0.001128971 2 1 -0.000436179 0.001161225 -0.000185194 3 1 -0.000101197 0.000043108 0.000085350 4 6 -0.002737756 0.003336122 0.001699451 5 1 -0.000149131 0.000116041 0.000209186 6 6 0.003878667 -0.001524066 0.001481827 7 1 0.000129469 0.000069551 0.000225093 8 6 0.001345009 -0.001077106 -0.000616624 9 1 -0.000655162 -0.000938894 0.000466851 10 1 -0.000132413 -0.000311682 0.000484947 11 6 0.001269358 -0.002594843 0.001962488 12 1 0.000066694 0.000659449 -0.002300488 13 1 0.000119544 -0.000019967 -0.000249440 14 6 -0.002008974 0.002590506 0.000110555 15 1 0.001403049 0.000039087 -0.000772691 16 1 -0.002389370 -0.000999639 -0.001472340 ------------------------------------------------------------------- Cartesian Forces: Max 0.003878667 RMS 0.001369223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004784897 RMS 0.001026819 Search for a saddle point. Step number 11 out of a maximum of 100 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 --- -0.07818 0.00526 0.00735 0.00888 0.01166 Eigenvalues --- 0.01269 0.01419 0.01675 0.01853 0.02019 Eigenvalues --- 0.02211 0.02461 0.02676 0.03335 0.04032 Eigenvalues --- 0.04959 0.06224 0.06436 0.07070 0.07675 Eigenvalues --- 0.08339 0.08856 0.10400 0.11055 0.11509 Eigenvalues --- 0.11973 0.13961 0.19202 0.22119 0.22751 Eigenvalues --- 0.24599 0.25465 0.25894 0.26249 0.27553 Eigenvalues --- 0.27847 0.28168 0.30673 0.37931 0.69967 Eigenvalues --- 0.71332 0.79778 Eigenvectors required to have negative eigenvalues: D43 D37 D39 R5 A18 1 0.25428 0.24974 -0.24659 -0.21336 -0.21151 D22 R13 D38 A27 A20 1 0.20949 -0.20627 -0.20422 0.20416 0.18909 RFO step: Lambda0=2.194796005D-05 Lambda=-5.00591277D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01521160 RMS(Int)= 0.00018139 Iteration 2 RMS(Cart)= 0.00020900 RMS(Int)= 0.00007233 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04902 0.00016 0.00000 0.00357 0.00353 2.05255 R2 2.04762 -0.00008 0.00000 0.00048 0.00048 2.04809 R3 2.60884 -0.00092 0.00000 0.00049 0.00046 2.60929 R4 4.51635 -0.00167 0.00000 -0.00673 -0.00672 4.50963 R5 4.36764 0.00008 0.00000 0.00748 0.00743 4.37506 R6 4.22739 0.00070 0.00000 -0.00824 -0.00826 4.21913 R7 2.05956 -0.00004 0.00000 -0.00051 -0.00051 2.05905 R8 2.67458 -0.00478 0.00000 -0.01430 -0.01431 2.66027 R9 2.05969 -0.00014 0.00000 0.00015 0.00015 2.05984 R10 2.60630 -0.00212 0.00000 -0.00034 -0.00032 2.60599 R11 2.05364 -0.00120 0.00000 -0.00841 -0.00841 2.04523 R12 2.04353 -0.00007 0.00000 0.00055 0.00055 2.04408 R13 4.40761 -0.00160 0.00000 0.00834 0.00837 4.41597 R14 4.23978 -0.00042 0.00000 0.03484 0.03487 4.27465 R15 2.05546 -0.00140 0.00000 -0.00215 -0.00212 2.05333 R16 2.04801 0.00036 0.00000 -0.00109 -0.00105 2.04696 R17 2.60610 0.00211 0.00000 0.00572 0.00572 2.61182 R18 2.04330 0.00082 0.00000 0.00016 0.00017 2.04347 R19 2.04163 0.00144 0.00000 0.00531 0.00531 2.04694 A1 1.96991 -0.00012 0.00000 -0.00769 -0.00776 1.96216 A2 2.12855 0.00084 0.00000 0.01669 0.01654 2.14509 A3 1.98309 0.00071 0.00000 -0.00512 -0.00507 1.97802 A4 2.10180 -0.00016 0.00000 -0.00050 -0.00052 2.10128 A5 1.47869 0.00008 0.00000 -0.00054 -0.00054 1.47815 A6 1.62516 -0.00206 0.00000 -0.01512 -0.01502 1.61014 A7 1.12591 -0.00091 0.00000 0.00519 0.00511 1.13102 A8 1.42884 -0.00096 0.00000 0.00238 0.00229 1.43113 A9 2.09227 0.00043 0.00000 0.00310 0.00320 2.09547 A10 2.11490 -0.00085 0.00000 -0.01116 -0.01135 2.10354 A11 2.06056 0.00041 0.00000 0.00907 0.00914 2.06970 A12 2.06039 -0.00023 0.00000 0.00759 0.00764 2.06803 A13 2.11184 0.00059 0.00000 -0.00745 -0.00760 2.10424 A14 2.09697 -0.00026 0.00000 -0.00172 -0.00167 2.09529 A15 2.13000 0.00039 0.00000 -0.00610 -0.00613 2.12387 A16 2.11394 -0.00061 0.00000 -0.00281 -0.00278 2.11117 A17 1.97285 0.00033 0.00000 0.00855 0.00855 1.98140 A18 1.16246 -0.00301 0.00000 -0.01908 -0.01905 1.14341 A19 1.45079 -0.00189 0.00000 -0.01838 -0.01836 1.43243 A20 2.07735 0.00041 0.00000 -0.01232 -0.01221 2.06514 A21 1.74253 -0.00137 0.00000 -0.00962 -0.00962 1.73292 A22 1.98673 -0.00034 0.00000 -0.00614 -0.00635 1.98038 A23 2.09625 0.00072 0.00000 0.01475 0.01461 2.11086 A24 2.10710 -0.00008 0.00000 0.00397 0.00387 2.11097 A25 1.06161 -0.00017 0.00000 0.01134 0.01125 1.07286 A26 1.73146 -0.00058 0.00000 -0.01295 -0.01308 1.71838 A27 2.06428 -0.00097 0.00000 0.00415 0.00417 2.06845 A28 2.12734 -0.00227 0.00000 -0.01823 -0.01821 2.10912 A29 2.10700 0.00094 0.00000 0.00023 0.00021 2.10720 A30 1.97260 0.00155 0.00000 0.01578 0.01576 1.98837 D1 -1.77506 -0.00029 0.00000 0.00487 0.00480 -1.77026 D2 -1.38383 -0.00006 0.00000 0.00615 0.00608 -1.37775 D3 1.79194 -0.00157 0.00000 -0.01504 -0.01514 1.77680 D4 2.18317 -0.00134 0.00000 -0.01376 -0.01385 2.16931 D5 -0.12869 0.00008 0.00000 -0.00172 -0.00173 -0.13042 D6 0.26254 0.00031 0.00000 -0.00044 -0.00044 0.26209 D7 2.69751 0.00115 0.00000 0.02102 0.02106 2.71857 D8 -0.63574 0.00108 0.00000 0.02823 0.02823 -0.60752 D9 0.01260 -0.00026 0.00000 0.00087 0.00082 0.01343 D10 2.96254 -0.00033 0.00000 0.00809 0.00799 2.97053 D11 -1.48326 0.00085 0.00000 0.01035 0.01024 -1.47302 D12 1.46668 0.00078 0.00000 0.01756 0.01740 1.48408 D13 0.28579 -0.00007 0.00000 0.00359 0.00362 0.28941 D14 2.25239 -0.00011 0.00000 -0.00548 -0.00549 2.24690 D15 -1.93145 -0.00012 0.00000 -0.00486 -0.00481 -1.93626 D16 0.29993 -0.00012 0.00000 0.00256 0.00260 0.30252 D17 -2.01651 -0.00016 0.00000 0.00042 0.00042 -2.01609 D18 -2.95337 0.00038 0.00000 0.00210 0.00211 -2.95126 D19 0.00956 0.00104 0.00000 -0.00804 -0.00814 0.00143 D20 -0.00005 0.00032 0.00000 0.00860 0.00858 0.00853 D21 2.96288 0.00098 0.00000 -0.00155 -0.00167 2.96121 D22 0.59566 -0.00071 0.00000 0.00450 0.00451 0.60017 D23 -2.95611 -0.00034 0.00000 0.00535 0.00539 -2.95072 D24 -2.72831 -0.00003 0.00000 -0.00493 -0.00497 -2.73328 D25 0.00311 0.00034 0.00000 -0.00409 -0.00408 -0.00098 D26 -1.74377 -0.00042 0.00000 -0.01438 -0.01431 -1.75808 D27 -2.13737 -0.00025 0.00000 -0.01342 -0.01337 -2.15074 D28 1.77787 -0.00055 0.00000 -0.01302 -0.01298 1.76489 D29 1.38427 -0.00038 0.00000 -0.01207 -0.01205 1.37223 D30 2.01768 0.00031 0.00000 0.01432 0.01420 2.03188 D31 -0.29383 0.00025 0.00000 0.02241 0.02239 -0.27144 D32 -0.13902 0.00004 0.00000 -0.00107 -0.00109 -0.14012 D33 -1.57716 -0.00028 0.00000 0.01534 0.01518 -1.56198 D34 2.01130 -0.00091 0.00000 -0.01368 -0.01384 1.99746 D35 0.00510 0.00021 0.00000 0.00538 0.00541 0.01050 D36 -1.29037 0.00004 0.00000 -0.00297 -0.00295 -1.29333 D37 2.28944 -0.00098 0.00000 -0.00074 -0.00075 2.28869 D38 -2.29960 0.00038 0.00000 0.02026 0.02036 -2.27924 D39 2.68812 0.00021 0.00000 0.01190 0.01200 2.70012 D40 -0.01525 -0.00080 0.00000 0.01413 0.01420 -0.00105 D41 1.31983 -0.00024 0.00000 -0.00847 -0.00852 1.31131 D42 0.02436 -0.00042 0.00000 -0.01682 -0.01688 0.00748 D43 -2.67901 -0.00143 0.00000 -0.01460 -0.01468 -2.69368 Item Value Threshold Converged? Maximum Force 0.004785 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.050427 0.001800 NO RMS Displacement 0.015287 0.001200 NO Predicted change in Energy=-2.415942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467189 -1.352789 0.340322 2 1 0 -0.933331 -0.484558 -0.035067 3 1 0 -0.815988 -2.206422 0.488250 4 6 0 -2.825028 -1.532009 0.165103 5 1 0 -3.250579 -2.534828 0.187373 6 6 0 -3.699416 -0.428813 0.178262 7 1 0 -4.772439 -0.616294 0.218464 8 6 0 -3.214075 0.848465 0.364612 9 1 0 -2.249076 1.151760 -0.020270 10 1 0 -3.884322 1.676760 0.550960 11 6 0 -1.409474 -0.445410 2.230288 12 1 0 -1.674946 -1.379645 2.717505 13 1 0 -0.341501 -0.309597 2.110610 14 6 0 -2.265098 0.639620 2.259696 15 1 0 -1.886392 1.647260 2.156837 16 1 0 -3.218993 0.578731 2.769287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086162 0.000000 3 H 1.083805 1.803453 0.000000 4 C 1.380778 2.171575 2.143711 0.000000 5 H 2.145015 3.102052 2.474997 1.089603 0.000000 6 C 2.421329 2.774859 3.401490 1.407753 2.153331 7 H 3.388503 3.849725 4.272562 2.152624 2.449039 8 C 2.810289 2.671795 3.885671 2.420293 3.388128 9 H 2.648422 2.099747 3.686423 2.751127 3.825840 10 H 3.881375 3.704466 4.949515 3.401057 4.274493 11 C 2.097293 2.315184 2.547172 2.729373 3.453815 12 H 2.386396 2.987947 2.528033 2.803687 3.196660 13 H 2.342934 2.232667 2.540696 3.383370 4.136814 14 C 2.879297 2.881548 3.652108 3.068683 3.916990 15 H 3.532104 3.202720 4.333683 3.867273 4.819715 16 H 3.563630 3.770840 4.328353 3.375234 4.044938 6 7 8 9 10 6 C 0.000000 7 H 1.090020 0.000000 8 C 1.379028 2.143682 0.000000 9 H 2.154324 3.090368 1.082288 0.000000 10 H 2.146283 2.481411 1.081679 1.809961 0.000000 11 C 3.074885 3.922520 2.900248 2.884596 3.667235 12 H 3.383831 4.052452 3.587408 3.772671 4.349352 13 H 3.876051 4.827783 3.555460 3.211706 4.350828 14 C 2.744300 3.468530 2.129675 2.336833 2.572415 15 H 3.392918 4.148522 2.369153 2.262047 2.563481 16 H 2.821234 3.216827 2.419760 3.008444 2.563066 11 12 13 14 15 11 C 0.000000 12 H 1.086578 0.000000 13 H 1.083206 1.814222 0.000000 14 C 1.382117 2.152975 2.150225 0.000000 15 H 2.147583 3.085646 2.493615 1.081359 0.000000 16 H 2.147962 2.494393 3.082684 1.083192 1.814573 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 0.286811 -1.418142 0.501163 2 1 0 -0.018689 -1.053050 1.477444 3 1 0 0.110887 -2.481100 0.383677 4 6 0 1.226542 -0.775043 -0.279784 5 1 0 1.788118 -1.332960 -1.028513 6 6 0 1.316152 0.629855 -0.279221 7 1 0 1.938382 1.111460 -1.033562 8 6 0 0.468311 1.386280 0.502256 9 1 0 0.128137 1.041545 1.470134 10 1 0 0.408634 2.459451 0.380719 11 6 0 -1.497632 -0.609720 -0.247741 12 1 0 -1.401793 -1.179282 -1.168102 13 1 0 -2.038734 -1.134683 0.530049 14 6 0 -1.424439 0.770438 -0.255206 15 1 0 -1.900571 1.355081 0.519925 16 1 0 -1.268849 1.311534 -1.180577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4296298 3.8317848 2.4421469 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 143.9574131181 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999594 -0.001524 -0.000085 -0.028461 Ang= -3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113123590771 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0054 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 0.003159100 -0.001774660 0.001183223 2 1 -0.001942906 0.000190224 -0.000696503 3 1 -0.000208313 -0.000078398 -0.000080056 4 6 0.000923632 -0.000066715 0.000198032 5 1 -0.000032664 0.000026046 0.000001344 6 6 -0.001563294 0.000009619 0.001766465 7 1 -0.000019072 -0.000105205 -0.000227029 8 6 -0.000368724 0.001581296 0.002466511 9 1 0.001328696 0.000598905 -0.000387574 10 1 -0.000122500 0.000138035 -0.000343309 11 6 0.000321676 -0.002686878 -0.000419357 12 1 -0.000694234 0.001346414 -0.001227769 13 1 0.000257379 0.000714903 0.000459468 14 6 -0.000799861 -0.000113538 -0.000874779 15 1 0.000274603 0.000702374 -0.000116417 16 1 -0.000513518 -0.000482422 -0.001702249 ------------------------------------------------------------------- Cartesian Forces: Max 0.003159100 RMS 0.001061027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002156885 RMS 0.000711791 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07619 0.00111 0.00678 0.00918 0.01240 Eigenvalues --- 0.01346 0.01493 0.01668 0.01810 0.02016 Eigenvalues --- 0.02206 0.02628 0.02754 0.03328 0.04558 Eigenvalues --- 0.05056 0.06106 0.06461 0.07050 0.07588 Eigenvalues --- 0.08453 0.08865 0.10460 0.11123 0.11520 Eigenvalues --- 0.11982 0.13983 0.19239 0.21933 0.22681 Eigenvalues --- 0.24774 0.25479 0.25888 0.26290 0.27495 Eigenvalues --- 0.27872 0.28223 0.30120 0.38749 0.69973 Eigenvalues --- 0.71322 0.79824 Eigenvectors required to have negative eigenvalues: D37 D43 D39 A18 D22 1 0.25787 0.25017 -0.24370 -0.22769 0.22586 A27 R5 D38 R13 A20 1 0.21777 -0.19751 -0.18937 -0.18610 0.18101 RFO step: Lambda0=1.056678154D-05 Lambda=-5.54895517D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.05075681 RMS(Int)= 0.00197171 Iteration 2 RMS(Cart)= 0.00214311 RMS(Int)= 0.00070595 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00070594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05255 -0.00036 0.00000 -0.00769 -0.00795 2.04460 R2 2.04809 -0.00007 0.00000 -0.00112 -0.00112 2.04697 R3 2.60929 0.00016 0.00000 -0.00046 -0.00044 2.60885 R4 4.50963 -0.00180 0.00000 -0.06640 -0.06668 4.44295 R5 4.37506 -0.00048 0.00000 0.04343 0.04235 4.41741 R6 4.21913 0.00072 0.00000 0.00592 0.00754 4.22667 R7 2.05905 -0.00001 0.00000 -0.00038 -0.00038 2.05868 R8 2.66027 0.00178 0.00000 0.01239 0.01209 2.67236 R9 2.05984 0.00003 0.00000 -0.00232 -0.00232 2.05752 R10 2.60599 0.00120 0.00000 0.01533 0.01499 2.62098 R11 2.04523 0.00149 0.00000 0.00199 0.00210 2.04733 R12 2.04408 0.00012 0.00000 -0.00117 -0.00117 2.04290 R13 4.41597 -0.00117 0.00000 0.05747 0.05684 4.47281 R14 4.27465 -0.00116 0.00000 0.20647 0.20662 4.48127 R15 2.05333 -0.00076 0.00000 0.00365 0.00424 2.05757 R16 2.04696 0.00052 0.00000 0.00086 0.00107 2.04803 R17 2.61182 0.00115 0.00000 0.00305 0.00335 2.61517 R18 2.04347 0.00131 0.00000 0.00251 0.00292 2.04640 R19 2.04694 -0.00032 0.00000 -0.00119 -0.00119 2.04575 A1 1.96216 0.00020 0.00000 -0.00105 -0.00109 1.96106 A2 2.14509 -0.00012 0.00000 -0.00190 -0.00199 2.14310 A3 1.97802 0.00077 0.00000 0.00512 0.00391 1.98193 A4 2.10128 0.00018 0.00000 0.00856 0.00862 2.10991 A5 1.47815 0.00045 0.00000 -0.00585 -0.00569 1.47246 A6 1.61014 -0.00164 0.00000 -0.01049 -0.00951 1.60063 A7 1.13102 -0.00066 0.00000 0.00778 0.00793 1.13894 A8 1.43113 -0.00055 0.00000 0.03272 0.03227 1.46340 A9 2.09547 -0.00022 0.00000 0.00116 0.00168 2.09715 A10 2.10354 0.00044 0.00000 0.00260 0.00160 2.10515 A11 2.06970 -0.00030 0.00000 -0.00462 -0.00421 2.06549 A12 2.06803 -0.00021 0.00000 -0.00084 -0.00032 2.06770 A13 2.10424 0.00010 0.00000 -0.00526 -0.00682 2.09742 A14 2.09529 0.00015 0.00000 0.00199 0.00260 2.09789 A15 2.12387 -0.00011 0.00000 -0.03064 -0.03100 2.09287 A16 2.11117 0.00022 0.00000 -0.00361 -0.00387 2.10729 A17 1.98140 -0.00016 0.00000 0.01299 0.01188 1.99327 A18 1.14341 -0.00216 0.00000 -0.07090 -0.07159 1.07181 A19 1.43243 -0.00170 0.00000 -0.10330 -0.10331 1.32913 A20 2.06514 0.00016 0.00000 -0.07420 -0.07304 1.99210 A21 1.73292 -0.00031 0.00000 0.05061 0.04871 1.78163 A22 1.98038 0.00034 0.00000 0.05052 0.05060 2.03098 A23 2.11086 0.00000 0.00000 -0.02557 -0.02604 2.08482 A24 2.11097 -0.00051 0.00000 -0.00544 -0.00576 2.10520 A25 1.07286 -0.00011 0.00000 0.05513 0.05476 1.12762 A26 1.71838 0.00106 0.00000 -0.05312 -0.05450 1.66388 A27 2.06845 -0.00111 0.00000 0.02069 0.02058 2.08903 A28 2.10912 -0.00027 0.00000 -0.01786 -0.01776 2.09136 A29 2.10720 0.00008 0.00000 -0.00053 -0.00064 2.10656 A30 1.98837 0.00021 0.00000 0.00361 0.00294 1.99130 D1 -1.77026 -0.00072 0.00000 -0.00966 -0.00931 -1.77957 D2 -1.37775 -0.00057 0.00000 -0.03719 -0.03778 -1.41553 D3 1.77680 -0.00145 0.00000 -0.02618 -0.02592 1.75088 D4 2.16931 -0.00129 0.00000 -0.05371 -0.05439 2.11492 D5 -0.13042 0.00025 0.00000 -0.01476 -0.01478 -0.14520 D6 0.26209 0.00040 0.00000 -0.04228 -0.04324 0.21885 D7 2.71857 0.00038 0.00000 0.01402 0.01416 2.73273 D8 -0.60752 -0.00016 0.00000 0.00808 0.00791 -0.59961 D9 0.01343 -0.00040 0.00000 -0.00138 -0.00140 0.01203 D10 2.97053 -0.00094 0.00000 -0.00732 -0.00766 2.96287 D11 -1.47302 0.00004 0.00000 0.01162 0.01101 -1.46201 D12 1.48408 -0.00051 0.00000 0.00568 0.00475 1.48883 D13 0.28941 -0.00056 0.00000 0.02809 0.02819 0.31759 D14 2.24690 -0.00009 0.00000 0.02483 0.02484 2.27173 D15 -1.93626 0.00023 0.00000 0.03436 0.03446 -1.90181 D16 0.30252 -0.00067 0.00000 0.01679 0.01670 0.31923 D17 -2.01609 -0.00050 0.00000 0.05999 0.06100 -1.95509 D18 -2.95126 0.00043 0.00000 -0.01857 -0.01823 -2.96949 D19 0.00143 0.00069 0.00000 -0.04291 -0.04326 -0.04183 D20 0.00853 -0.00011 0.00000 -0.02383 -0.02377 -0.01525 D21 2.96121 0.00016 0.00000 -0.04818 -0.04880 2.91241 D22 0.60017 0.00020 0.00000 0.06145 0.06200 0.66217 D23 -2.95072 0.00004 0.00000 0.00207 0.00332 -2.94740 D24 -2.73328 0.00044 0.00000 0.03640 0.03620 -2.69708 D25 -0.00098 0.00028 0.00000 -0.02298 -0.02249 -0.02346 D26 -1.75808 0.00069 0.00000 -0.04083 -0.03999 -1.79806 D27 -2.15074 0.00024 0.00000 -0.06134 -0.05991 -2.21065 D28 1.76489 0.00075 0.00000 0.01720 0.01769 1.78258 D29 1.37223 0.00030 0.00000 -0.00331 -0.00223 1.36999 D30 2.03188 0.00056 0.00000 0.09141 0.09081 2.12269 D31 -0.27144 0.00031 0.00000 0.12380 0.12434 -0.14710 D32 -0.14012 0.00031 0.00000 -0.00543 -0.00559 -0.14570 D33 -1.56198 -0.00054 0.00000 0.01623 0.01919 -1.54278 D34 1.99746 -0.00002 0.00000 -0.03129 -0.02973 1.96773 D35 0.01050 -0.00038 0.00000 -0.06450 -0.06426 -0.05376 D36 -1.29333 -0.00080 0.00000 -0.12352 -0.12321 -1.41654 D37 2.28869 -0.00088 0.00000 -0.08505 -0.08496 2.20373 D38 -2.27924 -0.00031 0.00000 0.00946 0.00979 -2.26945 D39 2.70012 -0.00072 0.00000 -0.04955 -0.04916 2.65096 D40 -0.00105 -0.00081 0.00000 -0.01109 -0.01090 -0.01195 D41 1.31131 0.00005 0.00000 -0.05424 -0.05429 1.25702 D42 0.00748 -0.00037 0.00000 -0.11325 -0.11324 -0.10576 D43 -2.69368 -0.00045 0.00000 -0.07479 -0.07499 -2.76867 Item Value Threshold Converged? Maximum Force 0.002157 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.192444 0.001800 NO RMS Displacement 0.051411 0.001200 NO Predicted change in Energy=-3.206551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465530 -1.384007 0.326455 2 1 0 -0.926451 -0.535050 -0.072654 3 1 0 -0.822831 -2.240513 0.489803 4 6 0 -2.829633 -1.538980 0.181151 5 1 0 -3.277269 -2.530367 0.240946 6 6 0 -3.686621 -0.414085 0.184065 7 1 0 -4.761565 -0.580635 0.231317 8 6 0 -3.168104 0.856794 0.383232 9 1 0 -2.210960 1.123570 -0.048585 10 1 0 -3.822091 1.698085 0.565488 11 6 0 -1.397124 -0.408325 2.213556 12 1 0 -1.646448 -1.364649 2.670512 13 1 0 -0.342968 -0.207760 2.061604 14 6 0 -2.311877 0.628905 2.263857 15 1 0 -1.964584 1.654509 2.249432 16 1 0 -3.273790 0.494739 2.742050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081953 0.000000 3 H 1.083212 1.798805 0.000000 4 C 1.380546 2.166655 2.148179 0.000000 5 H 2.145658 3.099351 2.483991 1.089404 0.000000 6 C 2.427812 2.774721 3.410368 1.414152 2.156259 7 H 3.393863 3.847411 4.282013 2.157151 2.450445 8 C 2.814813 2.677698 3.886512 2.427988 3.391904 9 H 2.642776 2.097990 3.678834 2.743119 3.817341 10 H 3.887133 3.711986 4.951146 3.407532 4.275741 11 C 2.125509 2.337595 2.580320 2.731507 3.453867 12 H 2.351108 2.954927 2.490176 2.761746 3.149804 13 H 2.377907 2.236655 2.613984 3.389948 4.161660 14 C 2.919186 2.955246 3.687558 3.050485 3.873648 15 H 3.630355 3.356184 4.423923 3.901854 4.823934 16 H 3.554517 3.806970 4.308297 3.300226 3.925150 6 7 8 9 10 6 C 0.000000 7 H 1.088795 0.000000 8 C 1.386961 2.151370 0.000000 9 H 2.143848 3.080299 1.083402 0.000000 10 H 2.150604 2.487337 1.081058 1.817386 0.000000 11 C 3.059520 3.908762 2.843762 2.850669 3.610201 12 H 3.353849 4.033399 3.532973 3.728726 4.306377 13 H 3.840278 4.797185 3.454215 3.116846 4.239682 14 C 2.702459 3.405169 2.078896 2.366911 2.511643 15 H 3.392674 4.109958 2.359558 2.371388 2.507568 16 H 2.745848 3.110255 2.388781 3.051668 2.546782 11 12 13 14 15 11 C 0.000000 12 H 1.088819 0.000000 13 H 1.083771 1.846137 0.000000 14 C 1.383889 2.140659 2.148841 0.000000 15 H 2.139762 3.064936 2.476482 1.082906 0.000000 16 H 2.148652 2.471980 3.089697 1.082564 1.817074 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 0.611930 -1.349281 0.483528 2 1 0 0.260732 -1.081503 1.471242 3 1 0 0.660852 -2.421867 0.340301 4 6 0 1.360079 -0.494619 -0.301157 5 1 0 2.003080 -0.893157 -1.085070 6 6 0 1.136556 0.901181 -0.261091 7 1 0 1.626321 1.526844 -1.005504 8 6 0 0.126227 1.422867 0.533100 9 1 0 -0.075236 0.989133 1.505235 10 1 0 -0.171866 2.457751 0.439065 11 6 0 -1.340952 -0.893536 -0.220984 12 1 0 -1.097672 -1.445236 -1.127610 13 1 0 -1.760277 -1.470026 0.595342 14 6 0 -1.532022 0.475452 -0.288134 15 1 0 -2.185637 0.963629 0.424014 16 1 0 -1.431212 1.002056 -1.228597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4115211 3.8687567 2.4620662 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 144.0785917034 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994186 -0.005651 0.000732 -0.107524 Ang= -12.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113385706496 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0054 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 0.002554203 -0.000110340 0.003906573 2 1 -0.000846668 0.001661736 -0.001067695 3 1 -0.000665121 -0.000093952 0.000169702 4 6 -0.005335359 0.006410614 -0.000591269 5 1 -0.000003382 0.000072232 -0.000801096 6 6 0.003727578 -0.005508701 0.003544643 7 1 0.000155883 0.000024984 -0.000498514 8 6 -0.000216026 -0.002869429 0.002930390 9 1 0.001875558 0.002080365 0.001525805 10 1 -0.000288888 0.000668669 -0.000978418 11 6 -0.001000298 -0.007627375 -0.003483626 12 1 0.003195748 0.002071031 -0.000255757 13 1 -0.000831073 -0.001272226 0.002320872 14 6 -0.001140720 0.003446532 -0.006219610 15 1 -0.000845087 0.001240802 -0.000868820 16 1 -0.000336350 -0.000194943 0.000366821 ------------------------------------------------------------------- Cartesian Forces: Max 0.007627375 RMS 0.002629146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007097176 RMS 0.001372511 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07637 0.00393 0.00743 0.00919 0.01242 Eigenvalues --- 0.01340 0.01546 0.01669 0.01820 0.02010 Eigenvalues --- 0.02208 0.02652 0.02789 0.03342 0.04624 Eigenvalues --- 0.05098 0.06170 0.06518 0.07088 0.07589 Eigenvalues --- 0.08491 0.08700 0.10481 0.11107 0.11479 Eigenvalues --- 0.11913 0.13960 0.19389 0.21932 0.22670 Eigenvalues --- 0.24775 0.25499 0.25900 0.26298 0.27502 Eigenvalues --- 0.27869 0.28230 0.30189 0.38757 0.69965 Eigenvalues --- 0.71316 0.79822 Eigenvectors required to have negative eigenvalues: D39 A18 D22 D37 A27 1 -0.25563 -0.25461 0.24531 0.22851 0.22686 D43 A19 D27 D26 R5 1 0.22033 -0.20863 -0.19827 -0.18549 -0.18428 RFO step: Lambda0=3.908501608D-04 Lambda=-1.15855355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02874723 RMS(Int)= 0.00075569 Iteration 2 RMS(Cart)= 0.00071625 RMS(Int)= 0.00027088 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00027088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04460 0.00039 0.00000 0.00558 0.00566 2.05025 R2 2.04697 -0.00029 0.00000 -0.00122 -0.00122 2.04575 R3 2.60885 0.00108 0.00000 -0.00223 -0.00219 2.60666 R4 4.44295 -0.00216 0.00000 0.02480 0.02475 4.46770 R5 4.41741 -0.00170 0.00000 -0.01049 -0.01099 4.40642 R6 4.22667 0.00064 0.00000 0.03200 0.03259 4.25925 R7 2.05868 -0.00011 0.00000 0.00046 0.00046 2.05914 R8 2.67236 -0.00710 0.00000 -0.01024 -0.01035 2.66201 R9 2.05752 -0.00018 0.00000 0.00149 0.00149 2.05901 R10 2.62098 -0.00038 0.00000 -0.01020 -0.01035 2.61062 R11 2.04733 0.00256 0.00000 0.01216 0.01217 2.05950 R12 2.04290 0.00053 0.00000 0.00126 0.00126 2.04416 R13 4.47281 -0.00298 0.00000 -0.03802 -0.03799 4.43483 R14 4.48127 -0.00216 0.00000 -0.08424 -0.08441 4.39686 R15 2.05757 -0.00228 0.00000 -0.01034 -0.01030 2.04727 R16 2.04803 -0.00117 0.00000 -0.00380 -0.00357 2.04446 R17 2.61517 0.00423 0.00000 -0.00231 -0.00219 2.61298 R18 2.04640 0.00157 0.00000 -0.00238 -0.00233 2.04406 R19 2.04575 0.00049 0.00000 0.00262 0.00262 2.04837 A1 1.96106 0.00034 0.00000 0.00917 0.00920 1.97027 A2 2.14310 -0.00015 0.00000 -0.00802 -0.00804 2.13505 A3 1.98193 0.00086 0.00000 -0.00135 -0.00169 1.98024 A4 2.10991 -0.00007 0.00000 -0.00165 -0.00163 2.10827 A5 1.47246 -0.00001 0.00000 0.00072 0.00061 1.47306 A6 1.60063 -0.00105 0.00000 0.00245 0.00282 1.60344 A7 1.13894 -0.00149 0.00000 -0.00339 -0.00333 1.13561 A8 1.46340 -0.00213 0.00000 -0.02381 -0.02401 1.43939 A9 2.09715 -0.00022 0.00000 -0.00100 -0.00084 2.09631 A10 2.10515 0.00043 0.00000 0.00005 -0.00034 2.10481 A11 2.06549 -0.00021 0.00000 0.00275 0.00291 2.06840 A12 2.06770 -0.00031 0.00000 -0.00100 -0.00087 2.06684 A13 2.09742 0.00066 0.00000 0.00702 0.00631 2.10373 A14 2.09789 -0.00007 0.00000 -0.00070 -0.00052 2.09738 A15 2.09287 0.00062 0.00000 0.02348 0.02304 2.11591 A16 2.10729 -0.00016 0.00000 0.00306 0.00309 2.11039 A17 1.99327 -0.00072 0.00000 -0.01235 -0.01257 1.98070 A18 1.07181 -0.00288 0.00000 0.04899 0.04874 1.12055 A19 1.32913 -0.00222 0.00000 0.06169 0.06190 1.39103 A20 1.99210 0.00182 0.00000 0.02841 0.02879 2.02088 A21 1.78163 -0.00255 0.00000 -0.03911 -0.03949 1.74214 A22 2.03098 -0.00206 0.00000 -0.04157 -0.04157 1.98941 A23 2.08482 0.00143 0.00000 0.03132 0.03129 2.11611 A24 2.10520 0.00038 0.00000 0.00369 0.00377 2.10897 A25 1.12762 -0.00123 0.00000 -0.01827 -0.01852 1.10911 A26 1.66388 0.00097 0.00000 0.03503 0.03468 1.69856 A27 2.08903 -0.00008 0.00000 -0.02710 -0.02705 2.06198 A28 2.09136 0.00115 0.00000 0.01987 0.01981 2.11118 A29 2.10656 -0.00109 0.00000 -0.00027 -0.00023 2.10633 A30 1.99130 -0.00030 0.00000 -0.01179 -0.01201 1.97929 D1 -1.77957 -0.00051 0.00000 0.00635 0.00661 -1.77296 D2 -1.41553 0.00005 0.00000 0.02562 0.02515 -1.39038 D3 1.75088 -0.00082 0.00000 0.00766 0.00788 1.75876 D4 2.11492 -0.00026 0.00000 0.02693 0.02641 2.14133 D5 -0.14520 0.00001 0.00000 0.01086 0.01084 -0.13436 D6 0.21885 0.00057 0.00000 0.03012 0.02937 0.24822 D7 2.73273 0.00010 0.00000 -0.00085 -0.00076 2.73197 D8 -0.59961 0.00004 0.00000 0.01047 0.01046 -0.58915 D9 0.01203 -0.00032 0.00000 -0.00155 -0.00154 0.01049 D10 2.96287 -0.00038 0.00000 0.00976 0.00968 2.97255 D11 -1.46201 0.00032 0.00000 -0.00390 -0.00396 -1.46598 D12 1.48883 0.00026 0.00000 0.00741 0.00725 1.49609 D13 0.31759 0.00019 0.00000 -0.02121 -0.02125 0.29634 D14 2.27173 0.00061 0.00000 -0.01096 -0.01106 2.26068 D15 -1.90181 0.00064 0.00000 -0.01287 -0.01298 -1.91479 D16 0.31923 0.00034 0.00000 -0.01664 -0.01681 0.30242 D17 -1.95509 -0.00074 0.00000 -0.04540 -0.04511 -2.00019 D18 -2.96949 0.00012 0.00000 -0.00549 -0.00534 -2.97482 D19 -0.04183 0.00156 0.00000 0.02225 0.02227 -0.01956 D20 -0.01525 0.00006 0.00000 0.00523 0.00531 -0.00994 D21 2.91241 0.00151 0.00000 0.03297 0.03292 2.94532 D22 0.66217 -0.00049 0.00000 -0.05426 -0.05413 0.60804 D23 -2.94740 -0.00130 0.00000 -0.02259 -0.02224 -2.96964 D24 -2.69708 0.00095 0.00000 -0.02605 -0.02606 -2.72314 D25 -0.02346 0.00014 0.00000 0.00562 0.00583 -0.01763 D26 -1.79806 0.00003 0.00000 0.03676 0.03717 -1.76089 D27 -2.21065 -0.00074 0.00000 0.04729 0.04739 -2.16326 D28 1.78258 0.00067 0.00000 0.00387 0.00431 1.78689 D29 1.36999 -0.00009 0.00000 0.01440 0.01453 1.38452 D30 2.12269 -0.00107 0.00000 -0.05100 -0.05151 2.07118 D31 -0.14710 -0.00040 0.00000 -0.06320 -0.06298 -0.21008 D32 -0.14570 -0.00023 0.00000 0.00676 0.00683 -0.13888 D33 -1.54278 -0.00160 0.00000 -0.01430 -0.01321 -1.55600 D34 1.96773 -0.00097 0.00000 0.00402 0.00474 1.97247 D35 -0.05376 0.00037 0.00000 0.02997 0.02991 -0.02385 D36 -1.41654 -0.00023 0.00000 0.03940 0.03923 -1.37731 D37 2.20373 0.00042 0.00000 0.02382 0.02372 2.22745 D38 -2.26945 -0.00085 0.00000 0.00411 0.00430 -2.26515 D39 2.65096 -0.00145 0.00000 0.01354 0.01362 2.66458 D40 -0.01195 -0.00080 0.00000 -0.00204 -0.00190 -0.01385 D41 1.25702 0.00032 0.00000 0.03254 0.03254 1.28956 D42 -0.10576 -0.00028 0.00000 0.04197 0.04186 -0.06390 D43 -2.76867 0.00037 0.00000 0.02639 0.02635 -2.74232 Item Value Threshold Converged? Maximum Force 0.007097 0.000450 NO RMS Force 0.001373 0.000300 NO Maximum Displacement 0.116208 0.001800 NO RMS Displacement 0.028712 0.001200 NO Predicted change in Energy=-4.125458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468642 -1.366906 0.330960 2 1 0 -0.944726 -0.499795 -0.057295 3 1 0 -0.818253 -2.219017 0.482106 4 6 0 -2.829452 -1.535054 0.180524 5 1 0 -3.264881 -2.533033 0.222625 6 6 0 -3.694398 -0.423218 0.187545 7 1 0 -4.768541 -0.602042 0.225341 8 6 0 -3.196138 0.852532 0.368356 9 1 0 -2.223338 1.140907 -0.029457 10 1 0 -3.860228 1.690425 0.532815 11 6 0 -1.400406 -0.430978 2.228489 12 1 0 -1.649411 -1.379842 2.688211 13 1 0 -0.338277 -0.269255 2.101209 14 6 0 -2.280670 0.634849 2.261423 15 1 0 -1.921849 1.654420 2.219773 16 1 0 -3.248638 0.538237 2.739605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084948 0.000000 3 H 1.082564 1.806287 0.000000 4 C 1.379387 2.163449 2.145618 0.000000 5 H 2.144310 3.097665 2.480307 1.089648 0.000000 6 C 2.421798 2.761613 3.403508 1.408673 2.153378 7 H 3.389027 3.835609 4.276132 2.152344 2.447392 8 C 2.812747 2.660606 3.886089 2.422872 3.389398 9 H 2.643594 2.080271 3.677641 2.751769 3.827035 10 H 3.886863 3.693975 4.953778 3.404457 4.276477 11 C 2.116892 2.331777 2.566289 2.730442 3.452303 12 H 2.364207 2.967974 2.502386 2.775803 3.165234 13 H 2.369882 2.253901 2.579427 3.390757 4.149552 14 C 2.897084 2.906651 3.667313 3.056106 3.893693 15 H 3.591855 3.283360 4.386448 3.892946 4.829814 16 H 3.549581 3.769373 4.313412 3.320113 3.970914 6 7 8 9 10 6 C 0.000000 7 H 1.089582 0.000000 8 C 1.381483 2.146786 0.000000 9 H 2.158147 3.095295 1.089842 0.000000 10 H 2.148069 2.484951 1.081724 1.815910 0.000000 11 C 3.070491 3.922524 2.886546 2.871647 3.664203 12 H 3.369040 4.049651 3.571777 3.750905 4.354307 13 H 3.866441 4.822538 3.525416 3.175177 4.324853 14 C 2.723804 3.444566 2.114042 2.346809 2.568528 15 H 3.404184 4.144037 2.386333 2.326720 2.569911 16 H 2.763351 3.151487 2.392563 3.013661 2.563494 11 12 13 14 15 11 C 0.000000 12 H 1.083371 0.000000 13 H 1.081884 1.815778 0.000000 14 C 1.382728 2.153977 2.148480 0.000000 15 H 2.149620 3.082273 2.494451 1.081672 0.000000 16 H 2.148623 2.497839 3.087037 1.083953 1.810099 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 0.385807 -1.408913 0.498990 2 1 0 0.072826 -1.058798 1.477036 3 1 0 0.271193 -2.478590 0.378167 4 6 0 1.265024 -0.699053 -0.292077 5 1 0 1.848157 -1.211349 -1.056826 6 6 0 1.267075 0.709527 -0.276049 7 1 0 1.859700 1.235792 -1.023731 8 6 0 0.372517 1.403755 0.515348 9 1 0 0.063661 1.021423 1.488070 10 1 0 0.258875 2.475018 0.417330 11 6 0 -1.464852 -0.691530 -0.236979 12 1 0 -1.315408 -1.275276 -1.137312 13 1 0 -1.976304 -1.224964 0.553172 14 6 0 -1.456655 0.690805 -0.268872 15 1 0 -2.009293 1.267546 0.460494 16 1 0 -1.286901 1.221648 -1.198573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4149077 3.8452656 2.4496057 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 143.9837160860 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996971 0.004345 -0.000518 0.077646 Ang= 8.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113022333217 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0054 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 0.002315895 -0.000943421 0.000886735 2 1 -0.000758862 0.000477049 -0.000250287 3 1 -0.000092141 -0.000101465 -0.000011728 4 6 0.000213369 -0.000268553 -0.000343072 5 1 -0.000083666 -0.000021683 -0.000123488 6 6 -0.000705951 0.001172398 0.001534470 7 1 -0.000058205 0.000119402 0.000068027 8 6 0.001917134 0.000396158 -0.000337486 9 1 -0.001562387 -0.000146482 0.001644279 10 1 0.000231858 -0.000019709 0.000234353 11 6 -0.000626161 -0.000818419 -0.001937537 12 1 -0.000716040 0.000552650 0.000139777 13 1 0.000616924 0.000434978 0.000666749 14 6 -0.000898529 -0.000665325 0.000183048 15 1 0.000246856 0.000418797 -0.001832398 16 1 -0.000040094 -0.000586376 -0.000521442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315895 RMS 0.000839356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001854921 RMS 0.000527326 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07193 0.00214 0.00879 0.00908 0.01254 Eigenvalues --- 0.01377 0.01635 0.01665 0.01857 0.02016 Eigenvalues --- 0.02222 0.02696 0.02812 0.03390 0.04865 Eigenvalues --- 0.05100 0.06144 0.06500 0.07139 0.07562 Eigenvalues --- 0.08503 0.08818 0.10483 0.11151 0.11528 Eigenvalues --- 0.11949 0.14007 0.19334 0.21909 0.22683 Eigenvalues --- 0.24986 0.25485 0.25870 0.26320 0.27472 Eigenvalues --- 0.27886 0.28300 0.29961 0.39186 0.70011 Eigenvalues --- 0.71376 0.79840 Eigenvectors required to have negative eigenvalues: D39 D22 A18 D37 A27 1 0.26967 -0.23946 0.23456 -0.22927 -0.22190 D43 R4 R5 A19 D27 1 -0.21877 0.19301 0.19211 0.19174 0.19099 RFO step: Lambda0=9.898412316D-06 Lambda=-4.57884456D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03620430 RMS(Int)= 0.00123072 Iteration 2 RMS(Cart)= 0.00128785 RMS(Int)= 0.00038228 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00038228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05025 -0.00002 0.00000 0.00061 0.00033 2.05058 R2 2.04575 0.00002 0.00000 0.00173 0.00173 2.04748 R3 2.60666 0.00054 0.00000 0.00627 0.00625 2.61291 R4 4.46770 -0.00070 0.00000 0.04104 0.04116 4.50886 R5 4.40642 -0.00038 0.00000 -0.03672 -0.03676 4.36966 R6 4.25925 0.00025 0.00000 -0.00067 -0.00074 4.25852 R7 2.05914 0.00005 0.00000 -0.00092 -0.00092 2.05822 R8 2.66201 0.00120 0.00000 0.00904 0.00899 2.67099 R9 2.05901 0.00004 0.00000 0.00011 0.00011 2.05912 R10 2.61062 -0.00048 0.00000 -0.00245 -0.00247 2.60815 R11 2.05950 -0.00185 0.00000 -0.02065 -0.02061 2.03889 R12 2.04416 -0.00012 0.00000 0.00060 0.00060 2.04476 R13 4.43483 -0.00084 0.00000 -0.01762 -0.01795 4.41687 R14 4.39686 -0.00159 0.00000 -0.18136 -0.18134 4.21552 R15 2.04727 -0.00010 0.00000 0.00576 0.00601 2.05328 R16 2.04446 0.00076 0.00000 0.00627 0.00639 2.05085 R17 2.61298 -0.00011 0.00000 -0.00158 -0.00153 2.61144 R18 2.04406 0.00099 0.00000 0.00439 0.00497 2.04904 R19 2.04837 -0.00014 0.00000 -0.00379 -0.00379 2.04459 A1 1.97027 0.00015 0.00000 -0.00923 -0.00932 1.96094 A2 2.13505 -0.00017 0.00000 0.00721 0.00701 2.14206 A3 1.98024 0.00058 0.00000 0.00574 0.00525 1.98549 A4 2.10827 0.00020 0.00000 -0.00259 -0.00237 2.10590 A5 1.47306 0.00027 0.00000 0.01615 0.01634 1.48941 A6 1.60344 -0.00113 0.00000 -0.01003 -0.00960 1.59385 A7 1.13561 -0.00054 0.00000 -0.00885 -0.00910 1.12651 A8 1.43939 -0.00038 0.00000 -0.01616 -0.01638 1.42301 A9 2.09631 0.00007 0.00000 0.00087 0.00120 2.09751 A10 2.10481 -0.00016 0.00000 -0.00071 -0.00129 2.10352 A11 2.06840 0.00000 0.00000 -0.00159 -0.00141 2.06700 A12 2.06684 0.00002 0.00000 0.00005 0.00031 2.06715 A13 2.10373 0.00008 0.00000 0.00110 0.00053 2.10426 A14 2.09738 -0.00007 0.00000 -0.00138 -0.00116 2.09622 A15 2.11591 0.00048 0.00000 0.01849 0.01861 2.13452 A16 2.11039 -0.00001 0.00000 0.00276 0.00255 2.11293 A17 1.98070 -0.00043 0.00000 -0.00712 -0.00763 1.97307 A18 1.12055 -0.00145 0.00000 0.01906 0.01884 1.13939 A19 1.39103 -0.00115 0.00000 0.04780 0.04709 1.43812 A20 2.02088 0.00044 0.00000 0.05405 0.05452 2.07540 A21 1.74214 -0.00007 0.00000 -0.01259 -0.01286 1.72928 A22 1.98941 0.00025 0.00000 -0.00026 -0.00089 1.98852 A23 2.11611 -0.00037 0.00000 -0.01852 -0.01900 2.09711 A24 2.10897 -0.00007 0.00000 -0.00206 -0.00254 2.10643 A25 1.10911 -0.00039 0.00000 -0.04258 -0.04278 1.06632 A26 1.69856 0.00067 0.00000 0.03080 0.02955 1.72810 A27 2.06198 -0.00041 0.00000 0.00453 0.00446 2.06644 A28 2.11118 -0.00040 0.00000 -0.00697 -0.00681 2.10436 A29 2.10633 -0.00010 0.00000 0.00187 0.00162 2.10795 A30 1.97929 0.00053 0.00000 0.02088 0.02040 1.99969 D1 -1.77296 -0.00052 0.00000 -0.00105 -0.00096 -1.77392 D2 -1.39038 -0.00033 0.00000 0.01236 0.01226 -1.37812 D3 1.75876 -0.00104 0.00000 0.01219 0.01224 1.77100 D4 2.14133 -0.00085 0.00000 0.02560 0.02547 2.16680 D5 -0.13436 0.00013 0.00000 0.01634 0.01632 -0.11804 D6 0.24822 0.00032 0.00000 0.02974 0.02955 0.27777 D7 2.73197 0.00035 0.00000 -0.01476 -0.01487 2.71709 D8 -0.58915 -0.00019 0.00000 -0.02425 -0.02448 -0.61363 D9 0.01049 -0.00019 0.00000 0.00067 0.00063 0.01112 D10 2.97255 -0.00072 0.00000 -0.00881 -0.00898 2.96358 D11 -1.46598 0.00017 0.00000 -0.01222 -0.01274 -1.47872 D12 1.49609 -0.00037 0.00000 -0.02171 -0.02235 1.47374 D13 0.29634 -0.00032 0.00000 -0.03509 -0.03489 0.26146 D14 2.26068 0.00000 0.00000 -0.03782 -0.03753 2.22315 D15 -1.91479 0.00030 0.00000 -0.03980 -0.03941 -1.95419 D16 0.30242 -0.00035 0.00000 -0.02835 -0.02863 0.27379 D17 -2.00019 -0.00010 0.00000 -0.03026 -0.03025 -2.03044 D18 -2.97482 0.00070 0.00000 0.04179 0.04175 -2.93307 D19 -0.01956 0.00087 0.00000 0.04023 0.03972 0.02016 D20 -0.00994 0.00018 0.00000 0.03271 0.03258 0.02264 D21 2.94532 0.00036 0.00000 0.03114 0.03054 2.97586 D22 0.60804 0.00019 0.00000 -0.01793 -0.01780 0.59024 D23 -2.96964 0.00021 0.00000 0.01876 0.01938 -2.95026 D24 -2.72314 0.00038 0.00000 -0.01937 -0.01971 -2.74285 D25 -0.01763 0.00039 0.00000 0.01733 0.01747 -0.00017 D26 -1.76089 0.00031 0.00000 0.01082 0.01065 -1.75024 D27 -2.16326 -0.00010 0.00000 0.02224 0.02372 -2.13954 D28 1.78689 0.00022 0.00000 -0.02509 -0.02557 1.76131 D29 1.38452 -0.00019 0.00000 -0.01367 -0.01250 1.37202 D30 2.07118 0.00066 0.00000 -0.05230 -0.05237 2.01881 D31 -0.21008 0.00049 0.00000 -0.08273 -0.08249 -0.29257 D32 -0.13888 0.00014 0.00000 0.01156 0.01171 -0.12717 D33 -1.55600 -0.00040 0.00000 -0.02661 -0.02667 -1.58267 D34 1.97247 0.00013 0.00000 0.02951 0.02902 2.00149 D35 -0.02385 -0.00010 0.00000 0.04192 0.04231 0.01846 D36 -1.37731 0.00011 0.00000 0.12114 0.12128 -1.25602 D37 2.22745 -0.00012 0.00000 0.07588 0.07591 2.30336 D38 -2.26515 -0.00037 0.00000 -0.00734 -0.00678 -2.27193 D39 2.66458 -0.00016 0.00000 0.07188 0.07220 2.73677 D40 -0.01385 -0.00039 0.00000 0.02662 0.02682 0.01297 D41 1.28956 0.00012 0.00000 0.05255 0.05269 1.34225 D42 -0.06390 0.00034 0.00000 0.13177 0.13166 0.06776 D43 -2.74232 0.00011 0.00000 0.08651 0.08629 -2.65604 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.184846 0.001800 NO RMS Displacement 0.035900 0.001200 NO Predicted change in Energy=-2.556020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459196 -1.351667 0.339006 2 1 0 -0.930740 -0.480722 -0.034731 3 1 0 -0.802434 -2.200960 0.484916 4 6 0 -2.818617 -1.533533 0.163674 5 1 0 -3.243630 -2.536197 0.181217 6 6 0 -3.699743 -0.428640 0.188265 7 1 0 -4.770867 -0.620296 0.245538 8 6 0 -3.215205 0.851693 0.363913 9 1 0 -2.258014 1.164106 -0.023758 10 1 0 -3.883750 1.679702 0.559517 11 6 0 -1.417212 -0.453849 2.225682 12 1 0 -1.705307 -1.381757 2.712077 13 1 0 -0.344182 -0.318954 2.135081 14 6 0 -2.265344 0.636839 2.253291 15 1 0 -1.877191 1.640732 2.121957 16 1 0 -3.216413 0.585735 2.766584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085122 0.000000 3 H 1.083478 1.801587 0.000000 4 C 1.382694 2.170680 2.147940 0.000000 5 H 2.147607 3.101785 2.482751 1.089164 0.000000 6 C 2.427912 2.778456 3.409328 1.413428 2.156360 7 H 3.392758 3.852870 4.278348 2.156846 2.450973 8 C 2.817620 2.674514 3.892916 2.426248 3.392931 9 H 2.664362 2.113584 3.701505 2.761642 3.834801 10 H 3.887966 3.706862 4.955765 3.408237 4.280966 11 C 2.089829 2.312325 2.541774 2.716898 3.442646 12 H 2.385988 2.992787 2.538999 2.785112 3.178745 13 H 2.352793 2.253509 2.544599 3.388875 4.140114 14 C 2.875503 2.874918 3.649707 3.063189 3.913910 15 H 3.508288 3.169801 4.312030 3.846702 4.804202 16 H 3.568540 3.769483 4.335779 3.380042 4.053557 6 7 8 9 10 6 C 0.000000 7 H 1.089641 0.000000 8 C 1.380174 2.144959 0.000000 9 H 2.158790 3.093710 1.078937 0.000000 10 H 2.148671 2.485065 1.082041 1.802516 0.000000 11 C 3.059682 3.898164 2.898863 2.895636 3.662234 12 H 3.354971 4.007654 3.575187 3.777790 4.330318 13 H 3.880968 4.822522 3.570745 3.243888 4.359538 14 C 2.730765 3.448058 2.125593 2.337309 2.564307 15 H 3.367960 4.123900 2.345971 2.230760 2.543426 16 H 2.812524 3.197892 2.417346 3.006501 2.552106 11 12 13 14 15 11 C 0.000000 12 H 1.086550 0.000000 13 H 1.085264 1.820752 0.000000 14 C 1.381916 2.144494 2.149041 0.000000 15 H 2.147000 3.084352 2.488104 1.084303 0.000000 16 H 2.147193 2.481418 3.076844 1.081949 1.822657 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 0.279474 -1.421840 0.506355 2 1 0 -0.024749 -1.051204 1.479786 3 1 0 0.098305 -2.484232 0.394888 4 6 0 1.222672 -0.781514 -0.276080 5 1 0 1.786525 -1.340671 -1.021527 6 6 0 1.309701 0.629202 -0.285235 7 1 0 1.920564 1.106457 -1.050998 8 6 0 0.470798 1.389276 0.504329 9 1 0 0.132894 1.056483 1.473439 10 1 0 0.405563 2.461971 0.378304 11 6 0 -1.488584 -0.607854 -0.254421 12 1 0 -1.382798 -1.158748 -1.184968 13 1 0 -2.055653 -1.134068 0.506716 14 6 0 -1.417123 0.772212 -0.252728 15 1 0 -1.874446 1.347137 0.544787 16 1 0 -1.267830 1.319981 -1.173746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4080925 3.8573832 2.4506357 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 143.9962524291 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 0.001382 0.000182 0.031025 Ang= 3.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113136399199 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0054 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 0.001075652 -0.000617224 0.002235845 2 1 -0.001544555 0.000591010 -0.001039697 3 1 -0.000551480 -0.000370012 -0.000222769 4 6 -0.001715472 0.004215397 0.000588885 5 1 0.000106853 0.000128325 0.000082557 6 6 0.002975150 -0.003286977 0.000691051 7 1 0.000177156 -0.000146390 -0.000524469 8 6 -0.002054618 -0.000095893 0.004317251 9 1 0.002603033 0.000161374 -0.001567620 10 1 -0.000656707 -0.000151039 -0.000651545 11 6 0.001542697 -0.003611881 0.000479254 12 1 0.000392924 0.000710673 -0.000998591 13 1 -0.000876473 -0.000219979 -0.000377120 14 6 -0.000506211 0.002949400 -0.003423452 15 1 -0.000158967 -0.000174037 0.001902674 16 1 -0.000808982 -0.000082748 -0.001492253 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317251 RMS 0.001651487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004320146 RMS 0.000889804 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07331 -0.00008 0.00631 0.00914 0.01203 Eigenvalues --- 0.01349 0.01501 0.01749 0.01872 0.02027 Eigenvalues --- 0.02235 0.02698 0.03037 0.03514 0.05039 Eigenvalues --- 0.05286 0.05918 0.06446 0.07008 0.07487 Eigenvalues --- 0.08455 0.08883 0.10507 0.11158 0.11507 Eigenvalues --- 0.11951 0.13993 0.19221 0.21632 0.22596 Eigenvalues --- 0.25121 0.25428 0.25764 0.26314 0.27320 Eigenvalues --- 0.27886 0.28342 0.29080 0.39007 0.69869 Eigenvalues --- 0.71346 0.79737 Eigenvectors required to have negative eigenvalues: A18 D43 D22 D37 A19 1 -0.27378 0.26312 0.24809 0.24212 -0.22794 A27 D27 D26 R4 D39 1 0.22515 -0.20655 -0.20446 -0.20439 -0.20136 RFO step: Lambda0=9.033260974D-05 Lambda=-9.41189878D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.04676846 RMS(Int)= 0.00209365 Iteration 2 RMS(Cart)= 0.00225556 RMS(Int)= 0.00100108 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00100107 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05058 0.00000 0.00000 0.00289 0.00338 2.05396 R2 2.04748 -0.00007 0.00000 -0.00533 -0.00533 2.04214 R3 2.61291 -0.00128 0.00000 0.00065 0.00092 2.61384 R4 4.50886 -0.00169 0.00000 -0.01247 -0.01241 4.49646 R5 4.36966 -0.00067 0.00000 0.07753 0.07602 4.44568 R6 4.25852 0.00029 0.00000 0.21966 0.21990 4.47841 R7 2.05822 -0.00016 0.00000 0.00042 0.00042 2.05864 R8 2.67099 -0.00432 0.00000 -0.01447 -0.01464 2.65635 R9 2.05912 -0.00018 0.00000 -0.00014 -0.00014 2.05899 R10 2.60815 -0.00014 0.00000 -0.00423 -0.00469 2.60346 R11 2.03889 0.00329 0.00000 0.01807 0.01750 2.05639 R12 2.04476 0.00017 0.00000 -0.00157 -0.00157 2.04319 R13 4.41687 -0.00202 0.00000 0.02328 0.02387 4.44074 R14 4.21552 -0.00001 0.00000 0.07433 0.07434 4.28986 R15 2.05328 -0.00065 0.00000 0.00375 0.00386 2.05714 R16 2.05085 -0.00065 0.00000 -0.00279 -0.00137 2.04948 R17 2.61144 0.00269 0.00000 0.00423 0.00445 2.61589 R18 2.04904 -0.00015 0.00000 -0.00638 -0.00631 2.04273 R19 2.04459 0.00001 0.00000 0.00100 0.00100 2.04559 A1 1.96094 0.00046 0.00000 0.03213 0.03104 1.99198 A2 2.14206 -0.00016 0.00000 -0.04890 -0.04833 2.09374 A3 1.98549 0.00080 0.00000 0.05042 0.04758 2.03307 A4 2.10590 -0.00026 0.00000 0.00729 0.00753 2.11343 A5 1.48941 0.00013 0.00000 0.03846 0.03756 1.52697 A6 1.59385 -0.00099 0.00000 -0.05200 -0.05115 1.54270 A7 1.12651 -0.00083 0.00000 -0.02425 -0.02589 1.10062 A8 1.42301 -0.00108 0.00000 -0.07903 -0.08053 1.34247 A9 2.09751 -0.00049 0.00000 0.00338 0.00384 2.10134 A10 2.10352 0.00087 0.00000 -0.00729 -0.00807 2.09545 A11 2.06700 -0.00039 0.00000 0.00397 0.00421 2.07120 A12 2.06715 -0.00053 0.00000 0.00508 0.00576 2.07291 A13 2.10426 0.00069 0.00000 -0.00752 -0.00897 2.09530 A14 2.09622 -0.00008 0.00000 0.00249 0.00316 2.09938 A15 2.13452 -0.00109 0.00000 -0.02681 -0.02810 2.10642 A16 2.11293 -0.00005 0.00000 0.00013 0.00084 2.11377 A17 1.97307 0.00088 0.00000 0.02033 0.02070 1.99377 A18 1.13939 -0.00189 0.00000 -0.01065 -0.00974 1.12965 A19 1.43812 -0.00149 0.00000 -0.00669 -0.00634 1.43177 A20 2.07540 0.00051 0.00000 -0.00765 -0.01022 2.06518 A21 1.72928 -0.00119 0.00000 -0.06827 -0.06881 1.66047 A22 1.98852 -0.00038 0.00000 -0.01153 -0.01246 1.97606 A23 2.09711 0.00058 0.00000 0.00546 0.00562 2.10272 A24 2.10643 -0.00013 0.00000 0.01559 0.01633 2.12276 A25 1.06632 -0.00039 0.00000 0.01469 0.01236 1.07869 A26 1.72810 0.00022 0.00000 0.01274 0.01183 1.73993 A27 2.06644 -0.00089 0.00000 -0.05932 -0.05849 2.00795 A28 2.10436 -0.00005 0.00000 0.00320 0.00354 2.10790 A29 2.10795 0.00015 0.00000 0.00669 0.00616 2.11411 A30 1.99969 -0.00018 0.00000 -0.00045 -0.00049 1.99920 D1 -1.77392 -0.00058 0.00000 -0.02087 -0.02052 -1.79444 D2 -1.37812 -0.00042 0.00000 0.00916 0.00617 -1.37195 D3 1.77100 -0.00065 0.00000 -0.00008 0.00029 1.77129 D4 2.16680 -0.00049 0.00000 0.02995 0.02698 2.19378 D5 -0.11804 0.00015 0.00000 0.06260 0.06480 -0.05323 D6 0.27777 0.00031 0.00000 0.09263 0.09149 0.36926 D7 2.71709 0.00000 0.00000 -0.00495 -0.00549 2.71161 D8 -0.61363 -0.00006 0.00000 -0.00413 -0.00518 -0.61881 D9 0.01112 -0.00023 0.00000 0.01358 0.01290 0.02402 D10 2.96358 -0.00030 0.00000 0.01440 0.01321 2.97679 D11 -1.47872 0.00020 0.00000 -0.00012 0.00013 -1.47859 D12 1.47374 0.00013 0.00000 0.00069 0.00044 1.47418 D13 0.26146 -0.00035 0.00000 -0.14225 -0.14488 0.11658 D14 2.22315 0.00029 0.00000 -0.08530 -0.08532 2.13783 D15 -1.95419 0.00011 0.00000 -0.07459 -0.07547 -2.02967 D16 0.27379 -0.00040 0.00000 -0.15696 -0.15525 0.11853 D17 -2.03044 -0.00049 0.00000 -0.09827 -0.09949 -2.12993 D18 -2.93307 -0.00019 0.00000 0.02879 0.02903 -2.90404 D19 0.02016 0.00024 0.00000 0.02943 0.02910 0.04926 D20 0.02264 -0.00027 0.00000 0.02956 0.02933 0.05196 D21 2.97586 0.00016 0.00000 0.03020 0.02939 3.00526 D22 0.59024 0.00013 0.00000 -0.01736 -0.01690 0.57334 D23 -2.95026 -0.00044 0.00000 -0.03223 -0.03161 -2.98187 D24 -2.74285 0.00053 0.00000 -0.01646 -0.01659 -2.75944 D25 -0.00017 -0.00005 0.00000 -0.03132 -0.03129 -0.03146 D26 -1.75024 -0.00012 0.00000 -0.00691 -0.00640 -1.75664 D27 -2.13954 -0.00015 0.00000 0.00327 0.00367 -2.13587 D28 1.76131 0.00056 0.00000 0.01009 0.01060 1.77191 D29 1.37202 0.00053 0.00000 0.02028 0.02066 1.39268 D30 2.01881 -0.00040 0.00000 -0.01954 -0.02006 1.99875 D31 -0.29257 -0.00016 0.00000 0.00239 0.00144 -0.29113 D32 -0.12717 0.00016 0.00000 0.07344 0.07250 -0.05467 D33 -1.58267 -0.00044 0.00000 -0.00833 -0.00892 -1.59158 D34 2.00149 -0.00056 0.00000 -0.03388 -0.03503 1.96646 D35 0.01846 0.00016 0.00000 0.03944 0.03892 0.05738 D36 -1.25602 -0.00100 0.00000 0.00099 0.00108 -1.25495 D37 2.30336 -0.00074 0.00000 -0.02530 -0.02558 2.27778 D38 -2.27193 0.00013 0.00000 0.10823 0.10787 -2.16406 D39 2.73677 -0.00103 0.00000 0.06977 0.07003 2.80680 D40 0.01297 -0.00078 0.00000 0.04349 0.04337 0.05635 D41 1.34225 0.00005 0.00000 0.08801 0.08709 1.42934 D42 0.06776 -0.00111 0.00000 0.04956 0.04925 0.11701 D43 -2.65604 -0.00085 0.00000 0.02327 0.02259 -2.63344 Item Value Threshold Converged? Maximum Force 0.004320 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.164770 0.001800 NO RMS Displacement 0.047985 0.001200 NO Predicted change in Energy=-4.915325D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450526 -1.319597 0.331185 2 1 0 -0.990161 -0.416222 -0.060412 3 1 0 -0.767198 -2.148509 0.448602 4 6 0 -2.807620 -1.530438 0.166756 5 1 0 -3.213444 -2.541373 0.175452 6 6 0 -3.699699 -0.445155 0.214686 7 1 0 -4.766313 -0.646843 0.308586 8 6 0 -3.218943 0.836875 0.367356 9 1 0 -2.258453 1.123942 -0.055995 10 1 0 -3.887738 1.665899 0.552946 11 6 0 -1.435233 -0.470666 2.249016 12 1 0 -1.790896 -1.402728 2.684669 13 1 0 -0.353561 -0.396518 2.222274 14 6 0 -2.240264 0.655444 2.246697 15 1 0 -1.814371 1.639487 2.109727 16 1 0 -3.213429 0.648633 2.720684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086909 0.000000 3 H 1.080656 1.819237 0.000000 4 C 1.383183 2.143884 2.150528 0.000000 5 H 2.150551 3.084621 2.492604 1.089384 0.000000 6 C 2.415989 2.723621 3.399366 1.405682 2.152234 7 H 3.383423 3.801140 4.274052 2.153447 2.453237 8 C 2.789082 2.592433 3.863958 2.411141 3.383699 9 H 2.602602 1.995167 3.631445 2.719731 3.794748 10 H 3.860359 3.620413 4.929337 3.395934 4.277652 11 C 2.097378 2.352553 2.550081 2.709680 3.427759 12 H 2.379423 3.024870 2.569853 2.718441 3.101020 13 H 2.373104 2.369873 2.527148 3.396076 4.119322 14 C 2.862457 2.834427 3.642145 3.070200 3.931510 15 H 3.471566 3.100768 4.266710 3.848389 4.814396 16 H 3.562509 3.716360 4.355503 3.381653 4.080973 6 7 8 9 10 6 C 0.000000 7 H 1.089569 0.000000 8 C 1.377693 2.144581 0.000000 9 H 2.147679 3.091595 1.088197 0.000000 10 H 2.146236 2.486037 1.081208 1.821838 0.000000 11 C 3.044167 3.859067 2.903778 2.921222 3.668289 12 H 3.265163 3.882040 3.524923 3.756848 4.284561 13 H 3.902488 4.816351 3.629379 3.336303 4.419347 14 C 2.733192 3.439934 2.126653 2.349939 2.569822 15 H 3.389892 4.145524 2.377575 2.270098 2.592897 16 H 2.777203 3.147685 2.360851 2.974532 2.487692 11 12 13 14 15 11 C 0.000000 12 H 1.088590 0.000000 13 H 1.084540 1.814442 0.000000 14 C 1.384270 2.151702 2.160294 0.000000 15 H 2.148463 3.096155 2.508375 1.080965 0.000000 16 H 2.153435 2.496594 3.085385 1.082479 1.820006 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 0.295216 -1.397903 0.529757 2 1 0 0.025443 -0.968180 1.490970 3 1 0 0.129384 -2.463478 0.459998 4 6 0 1.229190 -0.766417 -0.271563 5 1 0 1.799727 -1.334274 -1.005583 6 6 0 1.291016 0.637415 -0.308614 7 1 0 1.867529 1.116226 -1.099520 8 6 0 0.460891 1.386058 0.496659 9 1 0 0.162968 1.022199 1.477996 10 1 0 0.387593 2.458440 0.379883 11 6 0 -1.476976 -0.629362 -0.287357 12 1 0 -1.287294 -1.142238 -1.228637 13 1 0 -2.067753 -1.215948 0.407715 14 6 0 -1.438325 0.752761 -0.220673 15 1 0 -1.912310 1.280596 0.594933 16 1 0 -1.271354 1.351340 -1.107005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442124 3.8521565 2.4708404 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 144.1911977699 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000273 -0.001051 -0.006680 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113432810392 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0054 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 0.000080759 0.000427548 -0.000081206 2 1 0.002250266 -0.000142757 0.001490005 3 1 0.000337109 -0.000025013 0.000076665 4 6 0.000593903 -0.004272625 0.001537952 5 1 0.000257044 -0.000089643 0.000370133 6 6 -0.003246160 -0.000778566 0.000473284 7 1 -0.000177056 -0.000168846 -0.001137084 8 6 0.001591099 0.004024682 0.001397991 9 1 -0.000948137 0.001418530 0.000794904 10 1 0.000504020 0.000406162 -0.000169462 11 6 -0.000988739 -0.003088657 -0.001613400 12 1 0.000470859 0.002369179 0.000340031 13 1 -0.001309695 0.000917036 -0.001691792 14 6 -0.000260152 -0.001422074 -0.003708601 15 1 0.000599546 0.000839057 0.001628841 16 1 0.000245332 -0.000414013 0.000291741 ------------------------------------------------------------------- Cartesian Forces: Max 0.004272625 RMS 0.001517717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004727524 RMS 0.000974401 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07339 0.00159 0.00744 0.00944 0.01185 Eigenvalues --- 0.01375 0.01627 0.01772 0.01872 0.02026 Eigenvalues --- 0.02242 0.02713 0.03025 0.03522 0.05121 Eigenvalues --- 0.05268 0.05854 0.06434 0.06957 0.07516 Eigenvalues --- 0.08493 0.08824 0.10528 0.11198 0.11522 Eigenvalues --- 0.12028 0.14012 0.19144 0.21654 0.22633 Eigenvalues --- 0.25102 0.25451 0.25795 0.26321 0.27322 Eigenvalues --- 0.27887 0.28344 0.29060 0.39276 0.70032 Eigenvalues --- 0.71317 0.79774 Eigenvectors required to have negative eigenvalues: A18 D43 D22 D37 A19 1 0.27334 -0.26887 -0.24682 -0.24205 0.22970 A27 D27 D26 R4 D39 1 -0.22257 0.20433 0.20315 0.20132 0.19390 RFO step: Lambda0=3.686540718D-05 Lambda=-1.00695625D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03482401 RMS(Int)= 0.00104051 Iteration 2 RMS(Cart)= 0.00105511 RMS(Int)= 0.00042233 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00042233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05396 0.00072 0.00000 -0.00038 -0.00021 2.05375 R2 2.04214 0.00024 0.00000 0.00272 0.00272 2.04487 R3 2.61384 0.00134 0.00000 -0.00460 -0.00449 2.60934 R4 4.49646 -0.00146 0.00000 -0.00476 -0.00475 4.49170 R5 4.44568 -0.00032 0.00000 -0.03139 -0.03207 4.41361 R6 4.47841 -0.00150 0.00000 -0.13109 -0.13091 4.34750 R7 2.05864 -0.00001 0.00000 -0.00029 -0.00029 2.05835 R8 2.65635 0.00429 0.00000 0.01181 0.01172 2.66808 R9 2.05899 0.00011 0.00000 -0.00013 -0.00013 2.05886 R10 2.60346 0.00473 0.00000 0.00475 0.00455 2.60802 R11 2.05639 -0.00054 0.00000 -0.00193 -0.00216 2.05423 R12 2.04319 -0.00003 0.00000 0.00135 0.00135 2.04454 R13 4.44074 -0.00094 0.00000 -0.01745 -0.01723 4.42351 R14 4.28986 -0.00052 0.00000 0.01753 0.01753 4.30739 R15 2.05714 -0.00138 0.00000 -0.00993 -0.00990 2.04724 R16 2.04948 -0.00049 0.00000 -0.00448 -0.00386 2.04563 R17 2.61589 -0.00016 0.00000 -0.00468 -0.00459 2.61130 R18 2.04273 0.00120 0.00000 0.00104 0.00109 2.04382 R19 2.04559 -0.00009 0.00000 0.00196 0.00196 2.04755 A1 1.99198 -0.00076 0.00000 -0.02090 -0.02161 1.97038 A2 2.09374 0.00126 0.00000 0.03528 0.03546 2.12919 A3 2.03307 0.00017 0.00000 -0.03434 -0.03517 1.99789 A4 2.11343 -0.00025 0.00000 0.00050 0.00034 2.11378 A5 1.52697 0.00037 0.00000 -0.01876 -0.01934 1.50762 A6 1.54270 -0.00119 0.00000 0.01554 0.01618 1.55888 A7 1.10062 -0.00059 0.00000 0.02478 0.02401 1.12462 A8 1.34247 -0.00014 0.00000 0.05830 0.05765 1.40013 A9 2.10134 -0.00006 0.00000 -0.00239 -0.00219 2.09915 A10 2.09545 -0.00028 0.00000 0.00686 0.00646 2.10191 A11 2.07120 0.00030 0.00000 -0.00326 -0.00314 2.06807 A12 2.07291 -0.00039 0.00000 -0.00726 -0.00696 2.06595 A13 2.09530 0.00021 0.00000 0.01164 0.01093 2.10623 A14 2.09938 0.00012 0.00000 -0.00339 -0.00305 2.09633 A15 2.10642 0.00055 0.00000 0.02018 0.01956 2.12598 A16 2.11377 0.00078 0.00000 -0.00255 -0.00216 2.11161 A17 1.99377 -0.00126 0.00000 -0.01710 -0.01689 1.97688 A18 1.12965 -0.00064 0.00000 0.00259 0.00302 1.13267 A19 1.43177 -0.00030 0.00000 -0.00357 -0.00318 1.42859 A20 2.06518 0.00049 0.00000 -0.01237 -0.01316 2.05202 A21 1.66047 0.00104 0.00000 0.04610 0.04589 1.70636 A22 1.97606 0.00096 0.00000 0.01590 0.01536 1.99142 A23 2.10272 -0.00079 0.00000 -0.00182 -0.00140 2.10132 A24 2.12276 -0.00065 0.00000 -0.01122 -0.01096 2.11180 A25 1.07869 -0.00010 0.00000 0.01318 0.01217 1.09086 A26 1.73993 0.00154 0.00000 -0.00633 -0.00679 1.73314 A27 2.00795 -0.00014 0.00000 0.02295 0.02347 2.03142 A28 2.10790 0.00033 0.00000 0.00201 0.00207 2.10996 A29 2.11411 -0.00095 0.00000 -0.00768 -0.00786 2.10625 A30 1.99920 0.00012 0.00000 -0.00567 -0.00599 1.99321 D1 -1.79444 -0.00022 0.00000 0.01362 0.01356 -1.78089 D2 -1.37195 -0.00046 0.00000 -0.00461 -0.00595 -1.37790 D3 1.77129 -0.00073 0.00000 -0.02115 -0.02119 1.75010 D4 2.19378 -0.00098 0.00000 -0.03938 -0.04069 2.15309 D5 -0.05323 -0.00011 0.00000 -0.04040 -0.03968 -0.09292 D6 0.36926 -0.00036 0.00000 -0.05862 -0.05919 0.31007 D7 2.71161 -0.00005 0.00000 0.02468 0.02473 2.73634 D8 -0.61881 -0.00023 0.00000 0.03177 0.03153 -0.58728 D9 0.02402 -0.00051 0.00000 -0.00817 -0.00850 0.01552 D10 2.97679 -0.00069 0.00000 -0.00109 -0.00170 2.97509 D11 -1.47859 -0.00023 0.00000 0.00438 0.00434 -1.47425 D12 1.47418 -0.00042 0.00000 0.01147 0.01114 1.48532 D13 0.11658 0.00028 0.00000 0.08917 0.08829 0.20486 D14 2.13783 -0.00035 0.00000 0.04890 0.04880 2.18663 D15 -2.02967 -0.00054 0.00000 0.04945 0.04901 -1.98065 D16 0.11853 0.00031 0.00000 0.09198 0.09204 0.21058 D17 -2.12993 0.00025 0.00000 0.06584 0.06564 -2.06429 D18 -2.90404 -0.00035 0.00000 -0.04566 -0.04543 -2.94947 D19 0.04926 -0.00069 0.00000 -0.04015 -0.04019 0.00907 D20 0.05196 -0.00057 0.00000 -0.03863 -0.03867 0.01329 D21 3.00526 -0.00090 0.00000 -0.03312 -0.03343 2.97183 D22 0.57334 0.00102 0.00000 0.01387 0.01420 0.58754 D23 -2.98187 0.00091 0.00000 0.01150 0.01180 -2.97007 D24 -2.75944 0.00062 0.00000 0.01907 0.01915 -2.74029 D25 -0.03146 0.00051 0.00000 0.01670 0.01675 -0.01471 D26 -1.75664 0.00122 0.00000 0.00713 0.00724 -1.74940 D27 -2.13587 0.00095 0.00000 0.00062 0.00094 -2.13493 D28 1.77191 0.00090 0.00000 0.00682 0.00696 1.77887 D29 1.39268 0.00063 0.00000 0.00031 0.00066 1.39334 D30 1.99875 -0.00007 0.00000 0.01540 0.01500 2.01375 D31 -0.29113 0.00005 0.00000 0.01548 0.01532 -0.27581 D32 -0.05467 -0.00016 0.00000 -0.04262 -0.04268 -0.09735 D33 -1.59158 -0.00020 0.00000 0.01608 0.01603 -1.57556 D34 1.96646 0.00109 0.00000 0.01169 0.01115 1.97761 D35 0.05738 -0.00002 0.00000 -0.03194 -0.03227 0.02511 D36 -1.25495 -0.00097 0.00000 -0.04737 -0.04733 -1.30228 D37 2.27778 0.00053 0.00000 -0.01179 -0.01199 2.26579 D38 -2.16406 -0.00104 0.00000 -0.05222 -0.05243 -2.21649 D39 2.80680 -0.00199 0.00000 -0.06765 -0.06750 2.73931 D40 0.05635 -0.00050 0.00000 -0.03208 -0.03215 0.02419 D41 1.42934 -0.00001 0.00000 -0.06371 -0.06414 1.36520 D42 0.11701 -0.00096 0.00000 -0.07914 -0.07920 0.03781 D43 -2.63344 0.00053 0.00000 -0.04356 -0.04386 -2.67730 Item Value Threshold Converged? Maximum Force 0.004728 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.110889 0.001800 NO RMS Displacement 0.034503 0.001200 NO Predicted change in Energy=-5.344086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455210 -1.348647 0.325263 2 1 0 -0.951240 -0.463164 -0.052980 3 1 0 -0.786345 -2.188574 0.459719 4 6 0 -2.815069 -1.536258 0.176239 5 1 0 -3.237512 -2.539770 0.206693 6 6 0 -3.696274 -0.433452 0.202952 7 1 0 -4.766530 -0.627388 0.265810 8 6 0 -3.214238 0.849237 0.367366 9 1 0 -2.251894 1.155632 -0.034755 10 1 0 -3.886167 1.678137 0.546237 11 6 0 -1.421651 -0.455188 2.234723 12 1 0 -1.737065 -1.388658 2.685060 13 1 0 -0.347716 -0.339392 2.163594 14 6 0 -2.256675 0.645717 2.249850 15 1 0 -1.857727 1.646596 2.155938 16 1 0 -3.226533 0.597404 2.730519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086800 0.000000 3 H 1.082097 1.807510 0.000000 4 C 1.380806 2.162853 2.149790 0.000000 5 H 2.146960 3.099478 2.489092 1.089230 0.000000 6 C 2.423822 2.757099 3.407942 1.411885 2.155703 7 H 3.389483 3.832106 4.279810 2.154592 2.449203 8 C 2.815431 2.649575 3.889922 2.426202 3.392894 9 H 2.652496 2.076663 3.684569 2.758253 3.832197 10 H 3.888419 3.682122 4.956595 3.408296 4.280979 11 C 2.108420 2.335580 2.561031 2.710661 3.428664 12 H 2.376907 2.995150 2.548701 2.734605 3.117484 13 H 2.371624 2.300600 2.552461 3.386724 4.125778 14 C 2.885112 2.869983 3.660552 3.061484 3.909458 15 H 3.533394 3.186239 4.328227 3.868627 4.819650 16 H 3.565103 3.748283 4.344275 3.353530 4.026373 6 7 8 9 10 6 C 0.000000 7 H 1.089500 0.000000 8 C 1.380103 2.144842 0.000000 9 H 2.160538 3.097240 1.087053 0.000000 10 H 2.147722 2.483772 1.081923 1.811466 0.000000 11 C 3.049996 3.885162 2.898606 2.904234 3.670953 12 H 3.303299 3.950945 3.544280 3.759767 4.312590 13 H 3.881470 4.817722 3.585557 3.270126 4.382568 14 C 2.725224 3.443339 2.121813 2.340823 2.573603 15 H 3.394262 4.147858 2.382203 2.279375 2.589730 16 H 2.769823 3.153807 2.376566 2.984674 2.524716 11 12 13 14 15 11 C 0.000000 12 H 1.083353 0.000000 13 H 1.082499 1.817464 0.000000 14 C 1.381841 2.144314 2.149885 0.000000 15 H 2.147991 3.083390 2.494863 1.081543 0.000000 16 H 2.147408 2.482946 3.080029 1.083514 1.817850 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 0.353148 -1.407745 0.518310 2 1 0 0.041556 -1.026221 1.487064 3 1 0 0.219534 -2.477443 0.424345 4 6 0 1.249816 -0.727743 -0.281820 5 1 0 1.828846 -1.261614 -1.034235 6 6 0 1.271788 0.683937 -0.291555 7 1 0 1.857668 1.187285 -1.059927 8 6 0 0.406893 1.407138 0.504447 9 1 0 0.093554 1.049785 1.482098 10 1 0 0.307308 2.478248 0.388839 11 6 0 -1.460222 -0.671776 -0.266210 12 1 0 -1.284083 -1.204725 -1.192814 13 1 0 -2.012039 -1.239358 0.472135 14 6 0 -1.452862 0.709834 -0.241991 15 1 0 -1.970191 1.254330 0.536231 16 1 0 -1.293528 1.277849 -1.150823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4025311 3.8604898 2.4570033 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 144.0307736480 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.000638 0.000794 -0.015996 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112913775146 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0054 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 0.000563563 -0.000014311 0.000199114 2 1 -0.000747551 -0.000216386 0.000207704 3 1 -0.000378364 -0.000297173 0.000014730 4 6 0.000309870 0.001452066 -0.000076373 5 1 0.000044750 0.000048005 0.000074266 6 6 0.000808390 -0.000264206 0.000459566 7 1 -0.000036172 -0.000057081 -0.000229900 8 6 0.000508177 0.000146724 -0.000001483 9 1 -0.000616991 -0.000427519 0.000574446 10 1 0.000033022 -0.000100792 0.000040224 11 6 -0.000158662 -0.000350216 0.000063463 12 1 0.000180225 -0.000210666 0.000371590 13 1 0.000054478 0.000004393 -0.000779866 14 6 -0.000666560 -0.000142278 -0.000419692 15 1 0.000128381 0.000506217 -0.000051932 16 1 -0.000026555 -0.000076779 -0.000445859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452066 RMS 0.000401445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920414 RMS 0.000259992 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07301 0.00053 0.00750 0.00939 0.01166 Eigenvalues --- 0.01415 0.01625 0.01869 0.01915 0.02048 Eigenvalues --- 0.02246 0.02770 0.03028 0.03539 0.05179 Eigenvalues --- 0.05246 0.05885 0.06492 0.07000 0.07529 Eigenvalues --- 0.08531 0.08847 0.10576 0.11248 0.11536 Eigenvalues --- 0.11999 0.14030 0.19337 0.21603 0.22622 Eigenvalues --- 0.25125 0.25440 0.25806 0.26330 0.27300 Eigenvalues --- 0.27894 0.28358 0.29016 0.39358 0.70046 Eigenvalues --- 0.71418 0.79865 Eigenvectors required to have negative eigenvalues: A18 D43 D22 D37 A19 1 -0.27632 0.26447 0.24831 0.23505 -0.23234 A27 R4 D27 D26 D39 1 0.22434 -0.21909 -0.20855 -0.20677 -0.19113 RFO step: Lambda0=1.336968022D-06 Lambda=-3.62359080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07572117 RMS(Int)= 0.00491064 Iteration 2 RMS(Cart)= 0.00483808 RMS(Int)= 0.00171766 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00171763 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00171763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05375 -0.00051 0.00000 -0.01328 -0.01380 2.03995 R2 2.04487 0.00000 0.00000 0.00044 0.00044 2.04530 R3 2.60934 -0.00092 0.00000 -0.00611 -0.00613 2.60322 R4 4.49170 -0.00004 0.00000 -0.05187 -0.05092 4.44079 R5 4.41361 -0.00020 0.00000 -0.01523 -0.01723 4.39638 R6 4.34750 -0.00028 0.00000 -0.17859 -0.17893 4.16857 R7 2.05835 -0.00006 0.00000 0.00382 0.00382 2.06217 R8 2.66808 -0.00091 0.00000 -0.01389 -0.01394 2.65413 R9 2.05886 0.00003 0.00000 0.00158 0.00158 2.06044 R10 2.60802 -0.00056 0.00000 0.00019 0.00017 2.60819 R11 2.05423 -0.00083 0.00000 -0.00583 -0.00605 2.04818 R12 2.04454 -0.00009 0.00000 -0.00279 -0.00279 2.04174 R13 4.42351 -0.00044 0.00000 0.01883 0.01693 4.44044 R14 4.30739 -0.00030 0.00000 0.06532 0.06720 4.37459 R15 2.04724 0.00014 0.00000 0.00847 0.00893 2.05617 R16 2.04563 0.00020 0.00000 0.00023 0.00246 2.04809 R17 2.61130 0.00051 0.00000 0.00281 0.00283 2.61413 R18 2.04382 0.00058 0.00000 0.01298 0.01412 2.05794 R19 2.04755 -0.00017 0.00000 -0.00359 -0.00359 2.04396 A1 1.97038 0.00043 0.00000 0.02202 0.02102 1.99140 A2 2.12919 -0.00042 0.00000 -0.01050 -0.01068 2.11851 A3 1.99789 0.00032 0.00000 -0.02637 -0.02981 1.96809 A4 2.11378 -0.00003 0.00000 -0.01867 -0.01750 2.09628 A5 1.50762 -0.00011 0.00000 -0.05682 -0.05556 1.45206 A6 1.55888 -0.00013 0.00000 0.08881 0.09117 1.65005 A7 1.12462 -0.00017 0.00000 0.02271 0.02004 1.14466 A8 1.40013 -0.00013 0.00000 0.07407 0.07109 1.47122 A9 2.09915 -0.00024 0.00000 -0.01078 -0.00950 2.08965 A10 2.10191 0.00041 0.00000 0.01852 0.01653 2.11845 A11 2.06807 -0.00018 0.00000 -0.00798 -0.00745 2.06062 A12 2.06595 -0.00014 0.00000 -0.00061 0.00030 2.06625 A13 2.10623 0.00014 0.00000 -0.00613 -0.00828 2.09795 A14 2.09633 0.00003 0.00000 0.00880 0.00962 2.10594 A15 2.12598 -0.00024 0.00000 -0.03393 -0.03278 2.09321 A16 2.11161 0.00007 0.00000 0.00753 0.00780 2.11942 A17 1.97688 0.00013 0.00000 0.02049 0.01940 1.99628 A18 1.13267 -0.00033 0.00000 -0.02017 -0.01969 1.11298 A19 1.42859 -0.00023 0.00000 -0.07152 -0.07291 1.35568 A20 2.05202 0.00012 0.00000 -0.06286 -0.06339 1.98863 A21 1.70636 -0.00014 0.00000 0.06850 0.06563 1.77200 A22 1.99142 0.00007 0.00000 0.00293 0.00011 1.99153 A23 2.10132 -0.00001 0.00000 0.02008 0.02139 2.12271 A24 2.11180 -0.00001 0.00000 0.00222 0.00215 2.11395 A25 1.09086 -0.00025 0.00000 0.03852 0.03421 1.12506 A26 1.73314 0.00004 0.00000 -0.06846 -0.07197 1.66117 A27 2.03142 -0.00011 0.00000 0.06253 0.06383 2.09525 A28 2.10996 -0.00004 0.00000 0.00207 0.00251 2.11248 A29 2.10625 0.00009 0.00000 0.00233 0.00332 2.10956 A30 1.99321 -0.00003 0.00000 -0.00824 -0.00903 1.98418 D1 -1.78089 -0.00022 0.00000 -0.00417 -0.00316 -1.78405 D2 -1.37790 -0.00014 0.00000 -0.03671 -0.03964 -1.41753 D3 1.75010 -0.00017 0.00000 0.01850 0.01895 1.76905 D4 2.15309 -0.00009 0.00000 -0.01404 -0.01752 2.13557 D5 -0.09292 0.00002 0.00000 -0.07370 -0.07336 -0.16628 D6 0.31007 0.00011 0.00000 -0.10624 -0.10983 0.20024 D7 2.73634 -0.00001 0.00000 -0.02125 -0.02169 2.71465 D8 -0.58728 -0.00008 0.00000 -0.02365 -0.02515 -0.61243 D9 0.01552 -0.00005 0.00000 -0.00573 -0.00674 0.00879 D10 2.97509 -0.00012 0.00000 -0.00813 -0.01020 2.96489 D11 -1.47425 0.00015 0.00000 0.00572 0.00368 -1.47057 D12 1.48532 0.00008 0.00000 0.00332 0.00022 1.48554 D13 0.20486 -0.00006 0.00000 0.16085 0.16033 0.36520 D14 2.18663 0.00040 0.00000 0.15517 0.15640 2.34302 D15 -1.98065 0.00039 0.00000 0.13219 0.13177 -1.84888 D16 0.21058 -0.00008 0.00000 0.16126 0.15838 0.36896 D17 -2.06429 -0.00003 0.00000 0.11965 0.12008 -1.94421 D18 -2.94947 -0.00001 0.00000 -0.03578 -0.03552 -2.98499 D19 0.00907 0.00015 0.00000 -0.02209 -0.02414 -0.01507 D20 0.01329 -0.00008 0.00000 -0.03850 -0.03919 -0.02590 D21 2.97183 0.00007 0.00000 -0.02480 -0.02781 2.94402 D22 0.58754 0.00005 0.00000 0.01155 0.01300 0.60054 D23 -2.97007 -0.00001 0.00000 -0.00079 0.00181 -2.96825 D24 -2.74029 0.00019 0.00000 0.02446 0.02361 -2.71667 D25 -0.01471 0.00013 0.00000 0.01212 0.01242 -0.00228 D26 -1.74940 0.00006 0.00000 -0.00974 -0.00856 -1.75797 D27 -2.13493 -0.00012 0.00000 -0.05669 -0.05253 -2.18746 D28 1.77887 0.00013 0.00000 0.00337 0.00336 1.78223 D29 1.39334 -0.00006 0.00000 -0.04357 -0.04061 1.35273 D30 2.01375 0.00016 0.00000 0.13343 0.13134 2.14509 D31 -0.27581 0.00009 0.00000 0.14460 0.14568 -0.13013 D32 -0.09735 0.00006 0.00000 -0.07328 -0.07063 -0.16798 D33 -1.57556 0.00006 0.00000 0.04915 0.04879 -1.52677 D34 1.97761 -0.00005 0.00000 -0.01364 -0.01600 1.96161 D35 0.02511 -0.00008 0.00000 -0.09554 -0.09515 -0.07004 D36 -1.30228 -0.00009 0.00000 -0.08296 -0.08149 -1.38377 D37 2.26579 -0.00014 0.00000 -0.07045 -0.07061 2.19518 D38 -2.21649 -0.00011 0.00000 -0.08387 -0.08285 -2.29934 D39 2.73931 -0.00013 0.00000 -0.07129 -0.06919 2.67011 D40 0.02419 -0.00017 0.00000 -0.05878 -0.05831 -0.03412 D41 1.36520 -0.00025 0.00000 -0.15160 -0.15211 1.21309 D42 0.03781 -0.00026 0.00000 -0.13902 -0.13846 -0.10065 D43 -2.67730 -0.00031 0.00000 -0.12651 -0.12758 -2.80488 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.310757 0.001800 NO RMS Displacement 0.075773 0.001200 NO Predicted change in Energy=-2.590208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474127 -1.381949 0.345385 2 1 0 -0.944025 -0.530522 -0.053833 3 1 0 -0.853614 -2.254580 0.503226 4 6 0 -2.834486 -1.522162 0.179720 5 1 0 -3.284554 -2.515597 0.216535 6 6 0 -3.690259 -0.408483 0.183303 7 1 0 -4.766624 -0.581880 0.197771 8 6 0 -3.178978 0.859445 0.372722 9 1 0 -2.199799 1.111604 -0.017607 10 1 0 -3.825848 1.709071 0.537208 11 6 0 -1.380930 -0.407868 2.227944 12 1 0 -1.572619 -1.372566 2.693264 13 1 0 -0.332434 -0.207210 2.040799 14 6 0 -2.307524 0.618107 2.277242 15 1 0 -1.995156 1.659905 2.222127 16 1 0 -3.266871 0.476917 2.756423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079496 0.000000 3 H 1.082328 1.814074 0.000000 4 C 1.377563 2.147496 2.136573 0.000000 5 H 2.139955 3.080861 2.461665 1.091252 0.000000 6 C 2.425932 2.759154 3.399555 1.404507 2.146073 7 H 3.391524 3.831215 4.266482 2.148863 2.436420 8 C 2.816223 2.666266 3.888637 2.414120 3.380304 9 H 2.622245 2.067573 3.662604 2.716337 3.793166 10 H 3.888674 3.697297 4.954377 3.398744 4.271259 11 C 2.121685 2.326464 2.581290 2.747671 3.480240 12 H 2.349963 2.941209 2.468032 2.816485 3.220470 13 H 2.357521 2.205915 2.612945 3.384225 4.167926 14 C 2.902903 2.934687 3.676046 3.042702 3.875720 15 H 3.611995 3.329090 4.425035 3.873171 4.808303 16 H 3.533047 3.782603 4.285065 3.289783 3.925110 6 7 8 9 10 6 C 0.000000 7 H 1.090338 0.000000 8 C 1.380192 2.151429 0.000000 9 H 2.138341 3.082672 1.083850 0.000000 10 H 2.151201 2.499747 1.080444 1.819017 0.000000 11 C 3.084405 3.951557 2.877656 2.832285 3.649334 12 H 3.422537 4.129689 3.598219 3.730050 4.384302 13 H 3.842628 4.816551 3.467427 3.076257 4.258739 14 C 2.711167 3.436763 2.108287 2.349782 2.554061 15 H 3.362798 4.099348 2.337193 2.314934 2.488534 16 H 2.753932 3.149129 2.415799 3.039196 2.599149 11 12 13 14 15 11 C 0.000000 12 H 1.088076 0.000000 13 H 1.083803 1.822587 0.000000 14 C 1.383341 2.162392 2.153609 0.000000 15 H 2.157080 3.097804 2.506720 1.089016 0.000000 16 H 2.149165 2.508997 3.096945 1.081617 1.817194 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 0.386120 -1.420519 0.476448 2 1 0 0.088622 -1.087377 1.459210 3 1 0 0.287140 -2.487286 0.322677 4 6 0 1.264475 -0.689961 -0.293265 5 1 0 1.853664 -1.189849 -1.063849 6 6 0 1.266572 0.714296 -0.266865 7 1 0 1.874464 1.245636 -0.999656 8 6 0 0.365978 1.395178 0.527025 9 1 0 0.064919 0.979936 1.481839 10 1 0 0.240689 2.465321 0.446678 11 6 0 -1.481902 -0.684315 -0.209152 12 1 0 -1.364281 -1.315041 -1.087936 13 1 0 -1.953953 -1.179719 0.631308 14 6 0 -1.444368 0.695749 -0.296578 15 1 0 -1.967830 1.318644 0.427264 16 1 0 -1.264688 1.187166 -1.243214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4225929 3.8510116 2.4498438 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 144.0629802584 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.002576 -0.000547 -0.007565 Ang= -0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113518230108 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0054 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 0.001007010 -0.002323717 -0.000952651 2 1 0.002214179 0.002218436 -0.000547247 3 1 0.001162608 0.000682994 0.000342402 4 6 -0.001200191 -0.006308601 0.000623027 5 1 -0.000042131 -0.000131049 -0.000057161 6 6 -0.004335370 0.002564904 0.000279673 7 1 0.000216412 0.000632914 0.000650463 8 6 -0.000402842 -0.000599967 0.000484336 9 1 0.001446020 0.002726781 0.000776020 10 1 -0.000161456 0.000259522 -0.000325090 11 6 -0.001989301 -0.002113992 -0.002403060 12 1 -0.000489785 0.003278122 -0.000180327 13 1 -0.000383892 0.000888513 0.002512657 14 6 0.003581844 0.001664106 -0.001458999 15 1 -0.000112026 -0.002857996 0.000257099 16 1 -0.000511080 -0.000580971 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.006308601 RMS 0.001811305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005652887 RMS 0.001177034 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07257 0.00237 0.00770 0.00921 0.01151 Eigenvalues --- 0.01409 0.01599 0.01843 0.01980 0.02173 Eigenvalues --- 0.02332 0.02830 0.03019 0.03494 0.05237 Eigenvalues --- 0.05298 0.05953 0.06558 0.07006 0.07568 Eigenvalues --- 0.08522 0.08778 0.10504 0.11265 0.11527 Eigenvalues --- 0.11923 0.14013 0.19557 0.21356 0.22554 Eigenvalues --- 0.25165 0.25440 0.25781 0.26365 0.27263 Eigenvalues --- 0.27889 0.28359 0.28845 0.39739 0.69926 Eigenvalues --- 0.71555 0.79879 Eigenvectors required to have negative eigenvalues: A18 D43 D22 D37 A19 1 0.27998 -0.26875 -0.24985 -0.23943 0.22755 A27 D27 R4 D26 D39 1 -0.22390 0.21454 0.21412 0.20199 0.18684 RFO step: Lambda0=2.952535098D-09 Lambda=-1.16109299D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04015054 RMS(Int)= 0.00139541 Iteration 2 RMS(Cart)= 0.00137333 RMS(Int)= 0.00051116 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00051116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03995 0.00276 0.00000 0.01165 0.01141 2.05136 R2 2.04530 0.00017 0.00000 0.00020 0.00020 2.04550 R3 2.60322 0.00419 0.00000 0.00452 0.00440 2.60762 R4 4.44079 -0.00110 0.00000 0.02310 0.02335 4.46414 R5 4.39638 0.00027 0.00000 -0.00221 -0.00267 4.39371 R6 4.16857 0.00105 0.00000 0.08939 0.08917 4.25775 R7 2.06217 0.00013 0.00000 -0.00299 -0.00299 2.05918 R8 2.65413 0.00565 0.00000 0.01233 0.01228 2.66642 R9 2.06044 -0.00031 0.00000 -0.00165 -0.00165 2.05879 R10 2.60819 0.00189 0.00000 0.00138 0.00145 2.60963 R11 2.04818 0.00227 0.00000 0.00513 0.00517 2.05335 R12 2.04174 0.00025 0.00000 0.00274 0.00274 2.04448 R13 4.44044 -0.00058 0.00000 -0.02134 -0.02201 4.41843 R14 4.37459 -0.00097 0.00000 -0.04234 -0.04166 4.33293 R15 2.05617 -0.00188 0.00000 -0.01166 -0.01149 2.04467 R16 2.04809 -0.00054 0.00000 -0.00367 -0.00301 2.04508 R17 2.61413 -0.00256 0.00000 -0.00265 -0.00261 2.61153 R18 2.05794 -0.00221 0.00000 -0.01346 -0.01312 2.04482 R19 2.04396 0.00053 0.00000 0.00336 0.00336 2.04732 A1 1.99140 -0.00126 0.00000 -0.01870 -0.01895 1.97245 A2 2.11851 0.00169 0.00000 0.01761 0.01715 2.13566 A3 1.96809 -0.00083 0.00000 0.00779 0.00707 1.97516 A4 2.09628 0.00012 0.00000 0.01137 0.01174 2.10802 A5 1.45206 0.00071 0.00000 0.02721 0.02765 1.47971 A6 1.65005 -0.00130 0.00000 -0.05463 -0.05373 1.59632 A7 1.14466 -0.00014 0.00000 -0.00438 -0.00505 1.13961 A8 1.47122 -0.00016 0.00000 -0.02671 -0.02753 1.44369 A9 2.08965 0.00086 0.00000 0.00604 0.00651 2.09616 A10 2.11845 -0.00184 0.00000 -0.01024 -0.01099 2.10745 A11 2.06062 0.00089 0.00000 0.00503 0.00525 2.06588 A12 2.06625 0.00068 0.00000 0.00108 0.00132 2.06757 A13 2.09795 -0.00019 0.00000 0.00734 0.00675 2.10469 A14 2.10594 -0.00056 0.00000 -0.01010 -0.00991 2.09603 A15 2.09321 0.00197 0.00000 0.03035 0.03093 2.12413 A16 2.11942 -0.00067 0.00000 -0.00830 -0.00835 2.11106 A17 1.99628 -0.00113 0.00000 -0.01754 -0.01796 1.97833 A18 1.11298 -0.00063 0.00000 0.01164 0.01182 1.12480 A19 1.35568 -0.00036 0.00000 0.04542 0.04480 1.40048 A20 1.98863 0.00043 0.00000 0.03461 0.03476 2.02339 A21 1.77200 0.00040 0.00000 -0.02862 -0.02946 1.74253 A22 1.99153 0.00024 0.00000 0.00238 0.00145 1.99298 A23 2.12271 -0.00016 0.00000 -0.01074 -0.01060 2.11211 A24 2.11395 -0.00058 0.00000 -0.00704 -0.00722 2.10674 A25 1.12506 0.00056 0.00000 -0.01474 -0.01586 1.10920 A26 1.66117 0.00135 0.00000 0.04299 0.04212 1.70329 A27 2.09525 -0.00064 0.00000 -0.03229 -0.03202 2.06323 A28 2.11248 -0.00032 0.00000 -0.00411 -0.00395 2.10853 A29 2.10956 -0.00076 0.00000 -0.00635 -0.00605 2.10352 A30 1.98418 0.00076 0.00000 0.00816 0.00788 1.99206 D1 -1.78405 0.00030 0.00000 0.00753 0.00767 -1.77638 D2 -1.41753 0.00007 0.00000 0.02541 0.02452 -1.39302 D3 1.76905 -0.00108 0.00000 -0.02066 -0.02053 1.74852 D4 2.13557 -0.00131 0.00000 -0.00278 -0.00368 2.13189 D5 -0.16628 0.00020 0.00000 0.03505 0.03503 -0.13124 D6 0.20024 -0.00003 0.00000 0.05293 0.05188 0.25212 D7 2.71465 0.00082 0.00000 0.02201 0.02198 2.73662 D8 -0.61243 0.00035 0.00000 0.02781 0.02749 -0.58495 D9 0.00879 -0.00036 0.00000 -0.00109 -0.00151 0.00728 D10 2.96489 -0.00083 0.00000 0.00470 0.00400 2.96890 D11 -1.47057 -0.00044 0.00000 -0.00144 -0.00213 -1.47270 D12 1.48554 -0.00091 0.00000 0.00436 0.00339 1.48892 D13 0.36520 -0.00021 0.00000 -0.07594 -0.07584 0.28936 D14 2.34302 -0.00134 0.00000 -0.08481 -0.08450 2.25853 D15 -1.84888 -0.00108 0.00000 -0.06770 -0.06780 -1.91668 D16 0.36896 0.00000 0.00000 -0.07187 -0.07255 0.29641 D17 -1.94421 -0.00040 0.00000 -0.05908 -0.05880 -2.00301 D18 -2.98499 0.00071 0.00000 0.01991 0.01992 -2.96506 D19 -0.01507 0.00020 0.00000 0.00794 0.00722 -0.00785 D20 -0.02590 0.00025 0.00000 0.02575 0.02551 -0.00039 D21 2.94402 -0.00026 0.00000 0.01378 0.01281 2.95683 D22 0.60054 0.00022 0.00000 -0.01029 -0.00995 0.59059 D23 -2.96825 0.00043 0.00000 -0.00193 -0.00118 -2.96943 D24 -2.71667 -0.00018 0.00000 -0.02137 -0.02171 -2.73838 D25 -0.00228 0.00003 0.00000 -0.01302 -0.01294 -0.01522 D26 -1.75797 0.00034 0.00000 0.00804 0.00831 -1.74965 D27 -2.18746 0.00098 0.00000 0.03348 0.03474 -2.15272 D28 1.78223 0.00010 0.00000 -0.00091 -0.00099 1.78123 D29 1.35273 0.00074 0.00000 0.02454 0.02544 1.37817 D30 2.14509 -0.00056 0.00000 -0.07797 -0.07840 2.06669 D31 -0.13013 -0.00030 0.00000 -0.08590 -0.08546 -0.21560 D32 -0.16798 -0.00022 0.00000 0.03057 0.03137 -0.13661 D33 -1.52677 -0.00096 0.00000 -0.03494 -0.03506 -1.56184 D34 1.96161 0.00066 0.00000 0.01306 0.01250 1.97411 D35 -0.07004 0.00018 0.00000 0.04805 0.04819 -0.02184 D36 -1.38377 -0.00065 0.00000 0.03401 0.03449 -1.34928 D37 2.19518 0.00002 0.00000 0.03827 0.03823 2.23341 D38 -2.29934 -0.00067 0.00000 0.03480 0.03523 -2.26411 D39 2.67011 -0.00150 0.00000 0.02076 0.02152 2.69163 D40 -0.03412 -0.00083 0.00000 0.02502 0.02526 -0.00886 D41 1.21309 0.00090 0.00000 0.08437 0.08425 1.29733 D42 -0.10065 0.00007 0.00000 0.07033 0.07054 -0.03011 D43 -2.80488 0.00074 0.00000 0.07459 0.07428 -2.73060 Item Value Threshold Converged? Maximum Force 0.005653 0.000450 NO RMS Force 0.001177 0.000300 NO Maximum Displacement 0.164799 0.001800 NO RMS Displacement 0.040092 0.001200 NO Predicted change in Energy=-6.383579D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464108 -1.368850 0.329740 2 1 0 -0.939208 -0.498287 -0.051029 3 1 0 -0.815488 -2.222580 0.478385 4 6 0 -2.825899 -1.534141 0.180396 5 1 0 -3.262691 -2.531729 0.217946 6 6 0 -3.693497 -0.421481 0.194586 7 1 0 -4.767060 -0.600744 0.242146 8 6 0 -3.196312 0.855186 0.367713 9 1 0 -2.225272 1.147617 -0.022463 10 1 0 -3.859963 1.692523 0.537790 11 6 0 -1.404271 -0.433609 2.226118 12 1 0 -1.659827 -1.380089 2.683913 13 1 0 -0.340853 -0.270373 2.109180 14 6 0 -2.282676 0.632802 2.257567 15 1 0 -1.921143 1.650697 2.193782 16 1 0 -3.249577 0.535289 2.736458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085535 0.000000 3 H 1.082432 1.807975 0.000000 4 C 1.379891 2.164753 2.145810 0.000000 5 H 2.144687 3.099324 2.480363 1.089669 0.000000 6 C 2.426097 2.766285 3.406969 1.411007 2.153900 7 H 3.392219 3.840430 4.277976 2.154797 2.447941 8 C 2.819274 2.664911 3.892713 2.425114 3.390875 9 H 2.652550 2.088965 3.687352 2.755672 3.830355 10 H 3.892995 3.698266 4.959878 3.407108 4.278240 11 C 2.115302 2.325051 2.569368 2.723449 3.447982 12 H 2.362321 2.962562 2.507399 2.766054 3.158550 13 H 2.373765 2.253103 2.587640 3.390099 4.150618 14 C 2.897099 2.900670 3.670332 3.050472 3.890339 15 H 3.577876 3.259065 4.378052 3.874985 4.816261 16 H 3.550484 3.765125 4.316193 3.315946 3.968586 6 7 8 9 10 6 C 0.000000 7 H 1.089465 0.000000 8 C 1.380958 2.145402 0.000000 9 H 2.159829 3.096364 1.086586 0.000000 10 H 2.148141 2.483808 1.081893 1.811911 0.000000 11 C 3.060690 3.907995 2.885493 2.868873 3.660780 12 H 3.354324 4.027965 3.566794 3.746130 4.345962 13 H 3.863771 4.815212 3.528914 3.178935 4.325086 14 C 2.712530 3.428662 2.110861 2.338133 2.562904 15 H 3.381116 4.120330 2.365041 2.292886 2.550114 16 H 2.752015 3.132878 2.390842 3.005959 2.558497 11 12 13 14 15 11 C 0.000000 12 H 1.081993 0.000000 13 H 1.082210 1.816998 0.000000 14 C 1.381961 2.149754 2.146724 0.000000 15 H 2.147681 3.081263 2.488973 1.082074 0.000000 16 H 2.145778 2.489726 3.082733 1.083394 1.817517 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 0.395358 -1.410383 0.500649 2 1 0 0.071793 -1.061030 1.476171 3 1 0 0.292126 -2.480983 0.378920 4 6 0 1.268197 -0.690739 -0.289518 5 1 0 1.859427 -1.197145 -1.051999 6 6 0 1.255422 0.720167 -0.278450 7 1 0 1.836912 1.250609 -1.031733 8 6 0 0.361479 1.408636 0.517742 9 1 0 0.048475 1.027782 1.486065 10 1 0 0.235708 2.478431 0.416681 11 6 0 -1.454786 -0.701500 -0.240266 12 1 0 -1.296803 -1.277649 -1.142376 13 1 0 -1.971790 -1.238701 0.544145 14 6 0 -1.456797 0.680161 -0.268979 15 1 0 -1.997805 1.249192 0.475601 16 1 0 -1.291276 1.211437 -1.198544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4015921 3.8651730 2.4554081 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 144.0434280831 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001298 0.000943 -0.004499 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112907082739 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0054 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 0.000856304 -0.000235238 0.000526301 2 1 -0.000865757 0.000043109 -0.000434234 3 1 -0.000053105 -0.000032393 -0.000055546 4 6 -0.000229121 0.000825494 -0.000395282 5 1 -0.000006120 0.000020740 -0.000006866 6 6 0.000725375 0.000171179 0.000557402 7 1 0.000012871 -0.000099236 -0.000121787 8 6 0.000371269 -0.000301768 0.000571068 9 1 -0.000443142 -0.000144494 0.000295780 10 1 -0.000058120 -0.000030274 -0.000092506 11 6 0.000169803 -0.000465320 -0.000866643 12 1 -0.000442315 -0.000226035 0.000616006 13 1 0.000475130 0.000009764 0.000263081 14 6 -0.000339339 -0.000053547 -0.000220644 15 1 0.000016254 0.000468435 -0.000325508 16 1 -0.000189986 0.000049583 -0.000310622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866643 RMS 0.000387618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622527 RMS 0.000229122 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06236 0.00168 0.00724 0.00912 0.01206 Eigenvalues --- 0.01427 0.01659 0.01850 0.01981 0.02175 Eigenvalues --- 0.02372 0.02957 0.03013 0.03439 0.05221 Eigenvalues --- 0.05298 0.05955 0.06500 0.06929 0.07544 Eigenvalues --- 0.08452 0.08831 0.10374 0.11250 0.11507 Eigenvalues --- 0.11799 0.14017 0.19525 0.20159 0.22578 Eigenvalues --- 0.25134 0.25360 0.25667 0.26361 0.27059 Eigenvalues --- 0.27897 0.28308 0.28379 0.39534 0.69797 Eigenvalues --- 0.71608 0.79652 Eigenvectors required to have negative eigenvalues: D43 R4 A18 A27 D37 1 -0.28769 0.27206 0.25784 -0.24562 -0.23860 D22 A19 D27 R5 D26 1 -0.22788 0.21506 0.20373 0.20317 0.19466 RFO step: Lambda0=3.801433887D-06 Lambda=-1.47892756D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03067425 RMS(Int)= 0.00085846 Iteration 2 RMS(Cart)= 0.00087962 RMS(Int)= 0.00033271 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00033271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 -0.00027 0.00000 -0.00134 -0.00131 2.05005 R2 2.04550 -0.00001 0.00000 -0.00147 -0.00147 2.04403 R3 2.60762 -0.00025 0.00000 0.00064 0.00070 2.60832 R4 4.46414 0.00006 0.00000 0.02271 0.02283 4.48697 R5 4.39371 -0.00021 0.00000 0.02054 0.01995 4.41366 R6 4.25775 0.00021 0.00000 0.07662 0.07676 4.33450 R7 2.05918 -0.00002 0.00000 -0.00032 -0.00032 2.05885 R8 2.66642 -0.00062 0.00000 -0.00045 -0.00049 2.66593 R9 2.05879 0.00000 0.00000 0.00067 0.00067 2.05946 R10 2.60963 -0.00059 0.00000 -0.00250 -0.00260 2.60703 R11 2.05335 -0.00037 0.00000 -0.00306 -0.00318 2.05017 R12 2.04448 0.00000 0.00000 -0.00050 -0.00050 2.04398 R13 4.41843 -0.00051 0.00000 -0.00325 -0.00327 4.41516 R14 4.33293 -0.00040 0.00000 -0.03591 -0.03581 4.29712 R15 2.04467 0.00041 0.00000 0.00549 0.00558 2.05025 R16 2.04508 0.00042 0.00000 0.00208 0.00256 2.04764 R17 2.61153 0.00061 0.00000 0.00020 0.00025 2.61178 R18 2.04482 0.00056 0.00000 0.00357 0.00369 2.04851 R19 2.04732 0.00003 0.00000 -0.00017 -0.00017 2.04715 A1 1.97245 0.00016 0.00000 0.00771 0.00729 1.97975 A2 2.13566 -0.00031 0.00000 -0.01840 -0.01811 2.11755 A3 1.97516 0.00036 0.00000 0.02487 0.02384 1.99900 A4 2.10802 0.00014 0.00000 0.00649 0.00659 2.11461 A5 1.47971 0.00007 0.00000 0.02532 0.02529 1.50500 A6 1.59632 -0.00030 0.00000 -0.03206 -0.03169 1.56463 A7 1.13961 -0.00019 0.00000 -0.01310 -0.01374 1.12587 A8 1.44369 -0.00020 0.00000 -0.04172 -0.04255 1.40114 A9 2.09616 -0.00007 0.00000 0.00256 0.00271 2.09887 A10 2.10745 0.00014 0.00000 -0.00416 -0.00442 2.10304 A11 2.06588 -0.00009 0.00000 0.00100 0.00106 2.06694 A12 2.06757 -0.00027 0.00000 -0.00393 -0.00376 2.06381 A13 2.10469 0.00031 0.00000 0.00225 0.00181 2.10650 A14 2.09603 -0.00001 0.00000 0.00316 0.00334 2.09937 A15 2.12413 -0.00019 0.00000 -0.00337 -0.00350 2.12064 A16 2.11106 0.00001 0.00000 0.00125 0.00142 2.11248 A17 1.97833 0.00009 0.00000 0.00222 0.00219 1.98052 A18 1.12480 -0.00053 0.00000 0.01017 0.01032 1.13512 A19 1.40048 -0.00038 0.00000 0.02551 0.02568 1.42615 A20 2.02339 0.00022 0.00000 0.02396 0.02328 2.04666 A21 1.74253 -0.00021 0.00000 -0.03559 -0.03585 1.70668 A22 1.99298 -0.00004 0.00000 0.00074 0.00040 1.99337 A23 2.11211 -0.00007 0.00000 -0.01123 -0.01084 2.10127 A24 2.10674 0.00007 0.00000 0.00828 0.00835 2.11508 A25 1.10920 -0.00032 0.00000 -0.01418 -0.01508 1.09412 A26 1.70329 0.00016 0.00000 0.02451 0.02390 1.72719 A27 2.06323 -0.00027 0.00000 -0.03006 -0.02969 2.03354 A28 2.10853 0.00000 0.00000 0.00372 0.00378 2.11231 A29 2.10352 0.00010 0.00000 0.00409 0.00418 2.10770 A30 1.99206 -0.00006 0.00000 0.00026 -0.00004 1.99202 D1 -1.77638 -0.00024 0.00000 -0.00654 -0.00631 -1.78269 D2 -1.39302 -0.00007 0.00000 0.01548 0.01475 -1.37827 D3 1.74852 -0.00025 0.00000 0.00291 0.00299 1.75151 D4 2.13189 -0.00008 0.00000 0.02493 0.02405 2.15593 D5 -0.13124 0.00008 0.00000 0.03828 0.03868 -0.09256 D6 0.25212 0.00025 0.00000 0.06031 0.05974 0.31186 D7 2.73662 -0.00001 0.00000 0.00300 0.00289 2.73951 D8 -0.58495 -0.00017 0.00000 -0.00082 -0.00116 -0.58610 D9 0.00728 -0.00001 0.00000 0.01351 0.01335 0.02062 D10 2.96890 -0.00017 0.00000 0.00969 0.00930 2.97820 D11 -1.47270 0.00010 0.00000 0.00332 0.00317 -1.46953 D12 1.48892 -0.00007 0.00000 -0.00051 -0.00088 1.48805 D13 0.28936 -0.00023 0.00000 -0.08544 -0.08582 0.20353 D14 2.25853 0.00000 0.00000 -0.06423 -0.06395 2.19458 D15 -1.91668 0.00017 0.00000 -0.05541 -0.05552 -1.97220 D16 0.29641 -0.00025 0.00000 -0.08752 -0.08789 0.20852 D17 -2.00301 -0.00014 0.00000 -0.06024 -0.06022 -2.06323 D18 -2.96506 0.00012 0.00000 0.00295 0.00309 -2.96198 D19 -0.00785 0.00029 0.00000 0.01231 0.01213 0.00428 D20 -0.00039 -0.00004 0.00000 -0.00064 -0.00071 -0.00109 D21 2.95683 0.00013 0.00000 0.00872 0.00833 2.96516 D22 0.59059 0.00011 0.00000 -0.00575 -0.00545 0.58514 D23 -2.96943 -0.00009 0.00000 -0.00496 -0.00460 -2.97403 D24 -2.73838 0.00026 0.00000 0.00302 0.00302 -2.73536 D25 -0.01522 0.00005 0.00000 0.00381 0.00387 -0.01135 D26 -1.74965 -0.00003 0.00000 0.00201 0.00218 -1.74748 D27 -2.15272 -0.00021 0.00000 0.01238 0.01288 -2.13983 D28 1.78123 0.00017 0.00000 0.00137 0.00143 1.78267 D29 1.37817 -0.00001 0.00000 0.01174 0.01214 1.39031 D30 2.06669 0.00004 0.00000 -0.03880 -0.03916 2.02753 D31 -0.21560 -0.00004 0.00000 -0.04511 -0.04492 -0.26052 D32 -0.13661 0.00012 0.00000 0.04004 0.04038 -0.09623 D33 -1.56184 -0.00013 0.00000 -0.00331 -0.00338 -1.56521 D34 1.97411 -0.00003 0.00000 0.00037 -0.00006 1.97405 D35 -0.02184 0.00001 0.00000 0.03617 0.03610 0.01425 D36 -1.34928 -0.00005 0.00000 0.04152 0.04169 -1.30760 D37 2.23341 -0.00014 0.00000 0.02012 0.02009 2.25350 D38 -2.26411 -0.00004 0.00000 0.04365 0.04361 -2.22050 D39 2.69163 -0.00010 0.00000 0.04900 0.04920 2.74083 D40 -0.00886 -0.00020 0.00000 0.02761 0.02761 0.01875 D41 1.29733 0.00009 0.00000 0.04965 0.04936 1.34669 D42 -0.03011 0.00003 0.00000 0.05500 0.05495 0.02484 D43 -2.73060 -0.00007 0.00000 0.03360 0.03335 -2.69725 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.123600 0.001800 NO RMS Displacement 0.030927 0.001200 NO Predicted change in Energy=-7.844357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456308 -1.351089 0.328056 2 1 0 -0.961262 -0.464810 -0.054464 3 1 0 -0.789559 -2.192221 0.461906 4 6 0 -2.816149 -1.534433 0.178586 5 1 0 -3.241986 -2.536678 0.212824 6 6 0 -3.694230 -0.430518 0.202102 7 1 0 -4.765454 -0.624513 0.252620 8 6 0 -3.210533 0.850591 0.369550 9 1 0 -2.245901 1.148763 -0.027426 10 1 0 -3.880914 1.681653 0.542319 11 6 0 -1.416693 -0.452166 2.236274 12 1 0 -1.725233 -1.389650 2.686863 13 1 0 -0.343188 -0.332443 2.150444 14 6 0 -2.259801 0.642848 2.253503 15 1 0 -1.869831 1.649829 2.158506 16 1 0 -3.230804 0.587067 2.730564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084842 0.000000 3 H 1.081653 1.811096 0.000000 4 C 1.380262 2.153837 2.149423 0.000000 5 H 2.146520 3.092860 2.488994 1.089497 0.000000 6 C 2.423141 2.745200 3.407082 1.410748 2.154193 7 H 3.388813 3.819907 4.278931 2.152493 2.445181 8 C 2.815391 2.639942 3.889518 2.424943 3.391039 9 H 2.645578 2.062680 3.677303 2.750849 3.825230 10 H 3.888720 3.672577 4.956797 3.407233 4.279148 11 C 2.109722 2.335606 2.563098 2.713644 3.430924 12 H 2.374400 2.992299 2.543627 2.739071 3.120429 13 H 2.365961 2.293720 2.551309 3.383569 4.125052 14 C 2.885954 2.870509 3.661837 3.058654 3.903645 15 H 3.539358 3.192872 4.336679 3.867186 4.816153 16 H 3.560523 3.743480 4.339461 3.344442 4.012096 6 7 8 9 10 6 C 0.000000 7 H 1.089819 0.000000 8 C 1.379581 2.146482 0.000000 9 H 2.155104 3.093717 1.084902 0.000000 10 H 2.147525 2.486913 1.081630 1.811588 0.000000 11 C 3.053769 3.895997 2.898223 2.893942 3.673561 12 H 3.312238 3.969120 3.548906 3.752599 4.321913 13 H 3.877517 4.821149 3.576706 3.249217 4.377003 14 C 2.723591 3.447903 2.120455 2.336404 2.575902 15 H 3.388774 4.146042 2.374158 2.273939 2.580219 16 H 2.764663 3.156466 2.375761 2.981954 2.531635 11 12 13 14 15 11 C 0.000000 12 H 1.084944 0.000000 13 H 1.083565 1.820846 0.000000 14 C 1.382094 2.145836 2.152957 0.000000 15 H 2.151688 3.088446 2.502021 1.084025 0.000000 16 H 2.148331 2.485169 3.085509 1.083303 1.819055 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 0.345954 -1.410653 0.515677 2 1 0 0.044856 -1.020731 1.482209 3 1 0 0.208013 -2.479294 0.421056 4 6 0 1.244867 -0.733116 -0.283086 5 1 0 1.818717 -1.267698 -1.039340 6 6 0 1.275527 0.677285 -0.289319 7 1 0 1.873851 1.176834 -1.051006 8 6 0 0.412786 1.403924 0.504984 9 1 0 0.095882 1.041311 1.477145 10 1 0 0.322473 2.476111 0.394623 11 6 0 -1.467807 -0.663921 -0.261234 12 1 0 -1.297669 -1.205867 -1.185600 13 1 0 -2.012547 -1.224827 0.488936 14 6 0 -1.447431 0.717949 -0.246922 15 1 0 -1.957810 1.276266 0.529548 16 1 0 -1.279139 1.279081 -1.158160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4059518 3.8616524 2.4570349 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 144.0586809398 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.001390 -0.000497 0.014887 Ang= 1.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112894801631 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0054 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 -0.000224786 -0.000361641 -0.000332329 2 1 0.000752100 0.000422393 0.000054165 3 1 -0.000130374 -0.000132060 0.000092311 4 6 0.000289661 -0.000348220 0.000326606 5 1 0.000057127 0.000010189 -0.000059512 6 6 -0.000666211 -0.000118709 0.000011579 7 1 0.000018262 0.000234707 0.000126295 8 6 -0.000315531 -0.000149484 -0.000253645 9 1 0.000420407 0.000414583 0.000176122 10 1 0.000036232 0.000002018 0.000179164 11 6 -0.000609994 -0.000329275 -0.000118792 12 1 0.000512693 0.000619763 0.000218262 13 1 -0.000620838 0.000193137 -0.000129632 14 6 0.000409565 0.000430319 -0.000487505 15 1 -0.000018437 -0.000737072 0.000327201 16 1 0.000090127 -0.000150647 -0.000130291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752100 RMS 0.000336867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640763 RMS 0.000201876 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06120 0.00277 0.00747 0.00932 0.01237 Eigenvalues --- 0.01455 0.01651 0.01860 0.01980 0.02150 Eigenvalues --- 0.02400 0.02950 0.03104 0.03402 0.05161 Eigenvalues --- 0.05289 0.05915 0.06516 0.06802 0.07542 Eigenvalues --- 0.08406 0.08836 0.10357 0.11270 0.11535 Eigenvalues --- 0.11855 0.13991 0.19254 0.20047 0.22601 Eigenvalues --- 0.25114 0.25339 0.25658 0.26367 0.26997 Eigenvalues --- 0.27896 0.28188 0.28378 0.39519 0.69798 Eigenvalues --- 0.71622 0.79593 Eigenvectors required to have negative eigenvalues: R4 D43 A27 A18 D37 1 -0.28596 0.27841 0.25357 -0.24877 0.23002 D22 A19 R5 D27 D26 1 0.22837 -0.21377 -0.20954 -0.20681 -0.19300 RFO step: Lambda0=4.844395670D-08 Lambda=-6.15199934D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01219615 RMS(Int)= 0.00014038 Iteration 2 RMS(Cart)= 0.00013607 RMS(Int)= 0.00005410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05005 0.00056 0.00000 0.00106 0.00107 2.05112 R2 2.04403 0.00003 0.00000 0.00065 0.00065 2.04468 R3 2.60832 0.00014 0.00000 -0.00033 -0.00032 2.60800 R4 4.48697 -0.00012 0.00000 -0.00546 -0.00545 4.48152 R5 4.41366 0.00013 0.00000 -0.00767 -0.00777 4.40589 R6 4.33450 -0.00013 0.00000 -0.03197 -0.03193 4.30257 R7 2.05885 -0.00003 0.00000 0.00020 0.00020 2.05905 R8 2.66593 0.00055 0.00000 0.00008 0.00007 2.66600 R9 2.05946 -0.00005 0.00000 -0.00036 -0.00036 2.05910 R10 2.60703 0.00020 0.00000 0.00089 0.00087 2.60790 R11 2.05017 0.00048 0.00000 0.00210 0.00207 2.05224 R12 2.04398 0.00001 0.00000 0.00035 0.00035 2.04433 R13 4.41516 -0.00015 0.00000 -0.00334 -0.00333 4.41183 R14 4.29712 -0.00009 0.00000 0.00828 0.00829 4.30541 R15 2.05025 -0.00047 0.00000 -0.00331 -0.00329 2.04696 R16 2.04764 -0.00043 0.00000 -0.00166 -0.00158 2.04606 R17 2.61178 -0.00059 0.00000 -0.00011 -0.00010 2.61168 R18 2.04851 -0.00064 0.00000 -0.00273 -0.00272 2.04580 R19 2.04715 -0.00013 0.00000 -0.00004 -0.00004 2.04711 A1 1.97975 0.00000 0.00000 -0.00244 -0.00250 1.97725 A2 2.11755 0.00027 0.00000 0.00836 0.00841 2.12596 A3 1.99900 -0.00016 0.00000 -0.00976 -0.00993 1.98907 A4 2.11461 -0.00019 0.00000 -0.00387 -0.00387 2.11073 A5 1.50500 0.00003 0.00000 -0.00937 -0.00936 1.49564 A6 1.56463 -0.00014 0.00000 0.01129 0.01134 1.57598 A7 1.12587 -0.00008 0.00000 0.00547 0.00536 1.13123 A8 1.40114 -0.00005 0.00000 0.01770 0.01756 1.41870 A9 2.09887 -0.00005 0.00000 -0.00183 -0.00181 2.09706 A10 2.10304 0.00001 0.00000 0.00287 0.00284 2.10588 A11 2.06694 0.00003 0.00000 -0.00078 -0.00077 2.06616 A12 2.06381 0.00033 0.00000 0.00224 0.00227 2.06608 A13 2.10650 -0.00022 0.00000 -0.00047 -0.00055 2.10595 A14 2.09937 -0.00013 0.00000 -0.00237 -0.00234 2.09703 A15 2.12064 0.00027 0.00000 0.00363 0.00359 2.12423 A16 2.11248 -0.00007 0.00000 -0.00059 -0.00056 2.11193 A17 1.98052 -0.00013 0.00000 -0.00166 -0.00166 1.97887 A18 1.13512 -0.00009 0.00000 -0.00261 -0.00258 1.13254 A19 1.42615 -0.00006 0.00000 -0.00733 -0.00730 1.41885 A20 2.04666 0.00018 0.00000 -0.00648 -0.00662 2.04004 A21 1.70668 0.00004 0.00000 0.01477 0.01473 1.72141 A22 1.99337 0.00012 0.00000 0.00069 0.00064 1.99401 A23 2.10127 -0.00001 0.00000 0.00427 0.00433 2.10560 A24 2.11508 -0.00020 0.00000 -0.00539 -0.00538 2.10971 A25 1.09412 0.00004 0.00000 0.00454 0.00439 1.09852 A26 1.72719 0.00019 0.00000 -0.00804 -0.00813 1.71906 A27 2.03354 -0.00006 0.00000 0.01146 0.01153 2.04506 A28 2.11231 -0.00019 0.00000 -0.00234 -0.00233 2.10997 A29 2.10770 -0.00012 0.00000 -0.00202 -0.00201 2.10569 A30 1.99202 0.00022 0.00000 0.00105 0.00100 1.99302 D1 -1.78269 0.00000 0.00000 0.00128 0.00133 -1.78136 D2 -1.37827 -0.00015 0.00000 -0.00732 -0.00743 -1.38570 D3 1.75151 -0.00017 0.00000 -0.00299 -0.00297 1.74854 D4 2.15593 -0.00032 0.00000 -0.01159 -0.01174 2.14419 D5 -0.09256 -0.00004 0.00000 -0.01605 -0.01596 -0.10852 D6 0.31186 -0.00019 0.00000 -0.02464 -0.02473 0.28713 D7 2.73951 0.00011 0.00000 -0.00029 -0.00030 2.73921 D8 -0.58610 0.00004 0.00000 0.00133 0.00128 -0.58482 D9 0.02062 -0.00013 0.00000 -0.00551 -0.00553 0.01509 D10 2.97820 -0.00020 0.00000 -0.00389 -0.00395 2.97425 D11 -1.46953 -0.00010 0.00000 -0.00161 -0.00164 -1.47116 D12 1.48805 -0.00016 0.00000 0.00000 -0.00006 1.48799 D13 0.20353 0.00014 0.00000 0.03571 0.03563 0.23916 D14 2.19458 0.00013 0.00000 0.02731 0.02734 2.22192 D15 -1.97220 -0.00005 0.00000 0.02296 0.02292 -1.94928 D16 0.20852 0.00018 0.00000 0.03690 0.03687 0.24539 D17 -2.06323 0.00004 0.00000 0.02374 0.02373 -2.03949 D18 -2.96198 0.00015 0.00000 -0.00047 -0.00045 -2.96242 D19 0.00428 -0.00001 0.00000 -0.00461 -0.00463 -0.00035 D20 -0.00109 0.00007 0.00000 0.00099 0.00099 -0.00010 D21 2.96516 -0.00008 0.00000 -0.00314 -0.00319 2.96197 D22 0.58514 0.00002 0.00000 -0.00061 -0.00057 0.58457 D23 -2.97403 0.00020 0.00000 0.00297 0.00302 -2.97101 D24 -2.73536 -0.00009 0.00000 -0.00436 -0.00435 -2.73972 D25 -0.01135 0.00009 0.00000 -0.00078 -0.00076 -0.01211 D26 -1.74748 0.00004 0.00000 0.00096 0.00098 -1.74649 D27 -2.13983 0.00024 0.00000 -0.00242 -0.00235 -2.14219 D28 1.78267 -0.00013 0.00000 -0.00250 -0.00248 1.78018 D29 1.39031 0.00007 0.00000 -0.00588 -0.00582 1.38449 D30 2.02753 -0.00008 0.00000 0.01307 0.01302 2.04055 D31 -0.26052 -0.00003 0.00000 0.01472 0.01474 -0.24578 D32 -0.09623 -0.00010 0.00000 -0.01703 -0.01700 -0.11323 D33 -1.56521 -0.00013 0.00000 -0.00001 -0.00002 -1.56523 D34 1.97405 0.00012 0.00000 0.00243 0.00237 1.97642 D35 0.01425 0.00007 0.00000 -0.01360 -0.01361 0.00064 D36 -1.30760 -0.00012 0.00000 -0.01572 -0.01569 -1.32328 D37 2.25350 0.00008 0.00000 -0.00666 -0.00666 2.24684 D38 -2.22050 -0.00019 0.00000 -0.02032 -0.02034 -2.24084 D39 2.74083 -0.00039 0.00000 -0.02243 -0.02241 2.71842 D40 0.01875 -0.00019 0.00000 -0.01338 -0.01339 0.00536 D41 1.34669 0.00000 0.00000 -0.01931 -0.01937 1.32732 D42 0.02484 -0.00019 0.00000 -0.02142 -0.02144 0.00340 D43 -2.69725 0.00001 0.00000 -0.01237 -0.01241 -2.70966 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.047935 0.001800 NO RMS Displacement 0.012166 0.001200 NO Predicted change in Energy=-3.110256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458558 -1.358625 0.327829 2 1 0 -0.950191 -0.478636 -0.053344 3 1 0 -0.800414 -2.206036 0.467323 4 6 0 -2.819370 -1.534072 0.179261 5 1 0 -3.249368 -2.534591 0.215244 6 6 0 -3.693847 -0.427186 0.199383 7 1 0 -4.765963 -0.615048 0.250042 8 6 0 -3.205601 0.852482 0.368423 9 1 0 -2.237720 1.150572 -0.023675 10 1 0 -3.873765 1.685516 0.541444 11 6 0 -1.412775 -0.445434 2.231561 12 1 0 -1.700203 -1.385343 2.686851 13 1 0 -0.343329 -0.307077 2.134397 14 6 0 -2.269115 0.639100 2.254036 15 1 0 -1.888849 1.649366 2.171834 16 1 0 -3.238780 0.567244 2.731620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085408 0.000000 3 H 1.081997 1.810369 0.000000 4 C 1.380095 2.159138 2.147254 0.000000 5 H 2.145361 3.096014 2.483721 1.089601 0.000000 6 C 2.424994 2.755752 3.407060 1.410785 2.153827 7 H 3.390854 3.830244 4.278322 2.153797 2.446614 8 C 2.818298 2.652666 3.892203 2.424994 3.390817 9 H 2.650796 2.076759 3.684256 2.754417 3.828961 10 H 3.891742 3.685731 4.959351 3.407150 4.278502 11 C 2.111920 2.331496 2.566561 2.715800 3.435576 12 H 2.371516 2.982164 2.531691 2.750029 3.135207 13 H 2.369215 2.276824 2.567899 3.385093 4.134009 14 C 2.891052 2.883209 3.666636 3.054529 3.897420 15 H 3.554366 3.218834 4.353639 3.869172 4.815055 16 H 3.557580 3.753336 4.331715 3.332562 3.994201 6 7 8 9 10 6 C 0.000000 7 H 1.089629 0.000000 8 C 1.380039 2.145317 0.000000 9 H 2.158560 3.095860 1.085999 0.000000 10 H 2.147763 2.484658 1.081815 1.811676 0.000000 11 C 3.055056 3.898596 2.893111 2.883376 3.667958 12 H 3.328690 3.991275 3.556570 3.750565 4.330972 13 H 3.871005 4.817192 3.557505 3.220362 4.355675 14 C 2.718166 3.438478 2.116146 2.334642 2.569603 15 H 3.385358 4.135050 2.370896 2.278325 2.568923 16 H 2.758297 3.144572 2.380580 2.988987 2.539805 11 12 13 14 15 11 C 0.000000 12 H 1.083205 0.000000 13 H 1.082728 1.819057 0.000000 14 C 1.382040 2.146942 2.149003 0.000000 15 H 2.149047 3.083876 2.493532 1.082588 0.000000 16 H 2.147061 2.486327 3.082978 1.083283 1.818423 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 0.369234 -1.410832 0.510037 2 1 0 0.056795 -1.038874 1.480676 3 1 0 0.249162 -2.480812 0.403063 4 6 0 1.255407 -0.713295 -0.285452 5 1 0 1.837227 -1.235290 -1.044554 6 6 0 1.265517 0.697454 -0.285201 7 1 0 1.854881 1.211259 -1.044112 8 6 0 0.389226 1.407395 0.510164 9 1 0 0.071843 1.037831 1.480774 10 1 0 0.281556 2.478433 0.402417 11 6 0 -1.460031 -0.682315 -0.253676 12 1 0 -1.295472 -1.236132 -1.169940 13 1 0 -1.993400 -1.234373 0.509900 14 6 0 -1.452479 0.699705 -0.254929 15 1 0 -1.977028 1.259106 0.509214 16 1 0 -1.286803 1.250178 -1.173097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4019261 3.8657731 2.4568279 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 144.0568610786 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000655 0.000201 -0.007141 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112862951103 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0054 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 0.000176385 -0.000127224 0.000118744 2 1 -0.000040280 0.000101774 -0.000111362 3 1 -0.000023334 -0.000032626 0.000047114 4 6 0.000014393 0.000069080 -0.000050498 5 1 0.000007432 -0.000001141 -0.000045634 6 6 -0.000002423 0.000126165 0.000151634 7 1 -0.000000528 0.000006163 -0.000026333 8 6 0.000262204 0.000001126 0.000260153 9 1 -0.000193213 -0.000002740 0.000106169 10 1 -0.000021783 -0.000030770 -0.000015343 11 6 -0.000148077 -0.000156782 -0.000339569 12 1 0.000054322 0.000008168 0.000337070 13 1 0.000042621 -0.000019896 -0.000021838 14 6 -0.000103861 -0.000005365 -0.000276974 15 1 0.000028588 0.000085453 0.000014731 16 1 -0.000052447 -0.000021386 -0.000148065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339569 RMS 0.000123133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000228594 RMS 0.000076153 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 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 --- -0.06051 0.00260 0.00729 0.00920 0.01219 Eigenvalues --- 0.01441 0.01680 0.01865 0.01972 0.02148 Eigenvalues --- 0.02385 0.02953 0.03105 0.03361 0.05144 Eigenvalues --- 0.05304 0.05948 0.06496 0.06785 0.07564 Eigenvalues --- 0.08372 0.08852 0.10313 0.11304 0.11538 Eigenvalues --- 0.11856 0.13972 0.19100 0.19959 0.22586 Eigenvalues --- 0.25109 0.25308 0.25649 0.26360 0.26940 Eigenvalues --- 0.27898 0.28110 0.28375 0.39397 0.69784 Eigenvalues --- 0.71632 0.79599 Eigenvectors required to have negative eigenvalues: R4 D43 A27 A18 D37 1 0.28933 -0.28147 -0.26118 0.24669 -0.22675 D22 R5 A19 D27 D26 1 -0.22449 0.21326 0.21158 0.20254 0.18722 RFO step: Lambda0=6.781241580D-07 Lambda=-2.98773483D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115117 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05112 0.00007 0.00000 0.00021 0.00021 2.05134 R2 2.04468 0.00002 0.00000 0.00000 0.00000 2.04468 R3 2.60800 -0.00001 0.00000 -0.00034 -0.00034 2.60766 R4 4.48152 0.00000 0.00000 0.00304 0.00304 4.48455 R5 4.40589 -0.00005 0.00000 0.00042 0.00042 4.40631 R6 4.30257 0.00000 0.00000 -0.00343 -0.00343 4.29915 R7 2.05905 0.00000 0.00000 0.00007 0.00007 2.05912 R8 2.66600 0.00006 0.00000 0.00048 0.00048 2.66648 R9 2.05910 0.00000 0.00000 0.00004 0.00004 2.05914 R10 2.60790 -0.00009 0.00000 -0.00028 -0.00028 2.60762 R11 2.05224 -0.00015 0.00000 -0.00043 -0.00043 2.05181 R12 2.04433 -0.00001 0.00000 0.00004 0.00004 2.04438 R13 4.41183 -0.00022 0.00000 -0.00149 -0.00149 4.41035 R14 4.30541 -0.00015 0.00000 -0.00264 -0.00264 4.30277 R15 2.04696 0.00009 0.00000 0.00018 0.00018 2.04714 R16 2.04606 0.00007 0.00000 0.00024 0.00024 2.04630 R17 2.61168 0.00012 0.00000 -0.00027 -0.00027 2.61141 R18 2.04580 0.00014 0.00000 0.00029 0.00029 2.04608 R19 2.04711 -0.00002 0.00000 0.00002 0.00002 2.04713 A1 1.97725 0.00003 0.00000 0.00021 0.00021 1.97746 A2 2.12596 -0.00004 0.00000 -0.00010 -0.00010 2.12586 A3 1.98907 0.00009 0.00000 -0.00094 -0.00094 1.98814 A4 2.11073 0.00003 0.00000 0.00042 0.00042 2.11115 A5 1.49564 0.00001 0.00000 -0.00148 -0.00148 1.49416 A6 1.57598 -0.00012 0.00000 0.00104 0.00104 1.57701 A7 1.13123 -0.00009 0.00000 0.00036 0.00036 1.13159 A8 1.41870 -0.00009 0.00000 0.00088 0.00088 1.41958 A9 2.09706 -0.00002 0.00000 -0.00015 -0.00015 2.09691 A10 2.10588 0.00002 0.00000 0.00060 0.00060 2.10648 A11 2.06616 -0.00001 0.00000 -0.00039 -0.00039 2.06577 A12 2.06608 -0.00004 0.00000 -0.00040 -0.00040 2.06568 A13 2.10595 0.00007 0.00000 0.00051 0.00051 2.10646 A14 2.09703 -0.00002 0.00000 0.00000 0.00000 2.09703 A15 2.12423 -0.00001 0.00000 0.00036 0.00036 2.12459 A16 2.11193 -0.00003 0.00000 -0.00047 -0.00047 2.11146 A17 1.97887 0.00001 0.00000 0.00018 0.00018 1.97905 A18 1.13254 -0.00023 0.00000 0.00054 0.00054 1.13308 A19 1.41885 -0.00016 0.00000 0.00036 0.00036 1.41921 A20 2.04004 0.00012 0.00000 0.00076 0.00076 2.04080 A21 1.72141 -0.00005 0.00000 0.00111 0.00111 1.72252 A22 1.99401 -0.00004 0.00000 -0.00083 -0.00083 1.99318 A23 2.10560 -0.00002 0.00000 0.00026 0.00026 2.10586 A24 2.10971 0.00002 0.00000 0.00043 0.00043 2.11014 A25 1.09852 -0.00011 0.00000 -0.00077 -0.00077 1.09775 A26 1.71906 0.00013 0.00000 0.00002 0.00002 1.71908 A27 2.04506 -0.00012 0.00000 -0.00015 -0.00015 2.04491 A28 2.10997 -0.00004 0.00000 0.00029 0.00028 2.11026 A29 2.10569 0.00001 0.00000 0.00022 0.00022 2.10591 A30 1.99302 0.00002 0.00000 -0.00018 -0.00018 1.99284 D1 -1.78136 -0.00007 0.00000 0.00091 0.00091 -1.78045 D2 -1.38570 -0.00003 0.00000 0.00066 0.00066 -1.38504 D3 1.74854 -0.00012 0.00000 -0.00060 -0.00060 1.74794 D4 2.14419 -0.00008 0.00000 -0.00085 -0.00085 2.14334 D5 -0.10852 0.00000 0.00000 -0.00120 -0.00120 -0.10972 D6 0.28713 0.00004 0.00000 -0.00145 -0.00145 0.28569 D7 2.73921 0.00000 0.00000 -0.00032 -0.00032 2.73889 D8 -0.58482 -0.00007 0.00000 0.00000 0.00000 -0.58482 D9 0.01509 -0.00005 0.00000 -0.00188 -0.00188 0.01321 D10 2.97425 -0.00012 0.00000 -0.00156 -0.00156 2.97268 D11 -1.47116 0.00001 0.00000 -0.00076 -0.00076 -1.47193 D12 1.48799 -0.00006 0.00000 -0.00045 -0.00045 1.48754 D13 0.23916 -0.00001 0.00000 0.00282 0.00282 0.24198 D14 2.22192 0.00004 0.00000 0.00228 0.00228 2.22420 D15 -1.94928 0.00007 0.00000 0.00267 0.00267 -1.94661 D16 0.24539 -0.00001 0.00000 0.00310 0.00311 0.24850 D17 -2.03949 -0.00002 0.00000 0.00139 0.00139 -2.03810 D18 -2.96242 0.00009 0.00000 -0.00108 -0.00108 -2.96350 D19 -0.00035 0.00010 0.00000 -0.00040 -0.00040 -0.00075 D20 -0.00010 0.00001 0.00000 -0.00074 -0.00074 -0.00085 D21 2.96197 0.00003 0.00000 -0.00007 -0.00007 2.96190 D22 0.58457 0.00010 0.00000 -0.00063 -0.00063 0.58394 D23 -2.97101 0.00002 0.00000 -0.00038 -0.00038 -2.97139 D24 -2.73972 0.00011 0.00000 0.00001 0.00001 -2.73970 D25 -0.01211 0.00004 0.00000 0.00027 0.00027 -0.01185 D26 -1.74649 -0.00001 0.00000 0.00085 0.00085 -1.74564 D27 -2.14219 -0.00005 0.00000 0.00039 0.00039 -2.14180 D28 1.78018 0.00007 0.00000 0.00076 0.00076 1.78095 D29 1.38449 0.00003 0.00000 0.00030 0.00030 1.38479 D30 2.04055 0.00004 0.00000 0.00063 0.00063 2.04118 D31 -0.24578 0.00000 0.00000 0.00043 0.00043 -0.24535 D32 -0.11323 0.00000 0.00000 -0.00141 -0.00141 -0.11464 D33 -1.56523 -0.00005 0.00000 0.00094 0.00094 -1.56429 D34 1.97642 0.00002 0.00000 0.00122 0.00122 1.97763 D35 0.00064 0.00002 0.00000 -0.00118 -0.00118 -0.00054 D36 -1.32328 -0.00006 0.00000 -0.00040 -0.00040 -1.32368 D37 2.24684 -0.00002 0.00000 -0.00122 -0.00122 2.24562 D38 -2.24084 -0.00008 0.00000 -0.00334 -0.00334 -2.24418 D39 2.71842 -0.00017 0.00000 -0.00256 -0.00256 2.71586 D40 0.00536 -0.00012 0.00000 -0.00339 -0.00339 0.00198 D41 1.32732 0.00001 0.00000 -0.00277 -0.00277 1.32455 D42 0.00340 -0.00007 0.00000 -0.00198 -0.00198 0.00141 D43 -2.70966 -0.00003 0.00000 -0.00281 -0.00281 -2.71247 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004548 0.001800 NO RMS Displacement 0.001151 0.001200 YES Predicted change in Energy=-1.154806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458504 -1.359701 0.327644 2 1 0 -0.949397 -0.480066 -0.053678 3 1 0 -0.800954 -2.207341 0.468547 4 6 0 -2.819316 -1.533856 0.179240 5 1 0 -3.250079 -2.534095 0.215017 6 6 0 -3.693571 -0.426470 0.199321 7 1 0 -4.765740 -0.614407 0.249020 8 6 0 -3.205627 0.853115 0.368656 9 1 0 -2.237670 1.151540 -0.022369 10 1 0 -3.874407 1.685784 0.541201 11 6 0 -1.412409 -0.445086 2.231341 12 1 0 -1.697796 -1.384798 2.688537 13 1 0 -0.343066 -0.306366 2.132154 14 6 0 -2.269542 0.638629 2.254205 15 1 0 -1.890356 1.649474 2.172131 16 1 0 -3.239416 0.565875 2.731260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085520 0.000000 3 H 1.081997 1.810589 0.000000 4 C 1.379914 2.159010 2.147338 0.000000 5 H 2.145140 3.095864 2.483799 1.089640 0.000000 6 C 2.425472 2.756333 3.407523 1.411039 2.153838 7 H 3.391085 3.830685 4.278452 2.153793 2.446137 8 C 2.819695 2.654489 3.893433 2.425438 3.390985 9 H 2.652535 2.079126 3.686086 2.755052 3.829521 10 H 3.893222 3.687882 4.960626 3.407392 4.278266 11 C 2.112513 2.331720 2.566489 2.715866 3.436067 12 H 2.373123 2.983017 2.531652 2.752562 3.138275 13 H 2.368539 2.275011 2.567286 3.384143 4.133875 14 C 2.891841 2.884543 3.666725 3.054083 3.896911 15 H 3.555808 3.220958 4.354770 3.868872 4.814706 16 H 3.557649 3.754206 4.330900 3.331390 3.992669 6 7 8 9 10 6 C 0.000000 7 H 1.089650 0.000000 8 C 1.379892 2.145201 0.000000 9 H 2.158451 3.095700 1.085771 0.000000 10 H 2.147370 2.484094 1.081839 1.811612 0.000000 11 C 3.055021 3.899115 2.893191 2.882617 3.668599 12 H 3.331322 3.994625 3.558604 3.751465 4.333263 13 H 3.869903 4.816755 3.556484 3.218227 4.355475 14 C 2.717506 3.438295 2.116023 2.333856 2.570313 15 H 3.384244 4.134168 2.369947 2.276927 2.568601 16 H 2.757121 3.143922 2.380240 2.988138 2.540427 11 12 13 14 15 11 C 0.000000 12 H 1.083298 0.000000 13 H 1.082856 1.818756 0.000000 14 C 1.381896 2.147043 2.149237 0.000000 15 H 2.149214 3.083920 2.494196 1.082741 0.000000 16 H 2.147072 2.486674 3.083598 1.083296 1.818454 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 0.369438 -1.411847 0.509551 2 1 0 0.057111 -1.040552 1.480605 3 1 0 0.248352 -2.481574 0.401201 4 6 0 1.255084 -0.713539 -0.285534 5 1 0 1.837088 -1.235007 -1.044913 6 6 0 1.265338 0.697462 -0.284860 7 1 0 1.855540 1.211060 -1.043291 8 6 0 0.389333 1.407778 0.510231 9 1 0 0.070987 1.038528 1.480390 10 1 0 0.282792 2.478932 0.402284 11 6 0 -1.460402 -0.681841 -0.253004 12 1 0 -1.298723 -1.236755 -1.169227 13 1 0 -1.992372 -1.233445 0.512056 14 6 0 -1.452007 0.700027 -0.255349 15 1 0 -1.976044 1.260695 0.508434 16 1 0 -1.285435 1.249879 -1.173743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999811 3.8665955 2.4562882 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 144.0518576180 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 -0.000047 0.000112 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112861376823 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0054 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 0.000150598 -0.000036994 0.000072415 2 1 -0.000061435 0.000055426 -0.000070757 3 1 -0.000040603 -0.000036996 -0.000005418 4 6 -0.000065581 0.000085858 -0.000068311 5 1 0.000001171 0.000005749 -0.000018734 6 6 0.000052621 -0.000003429 0.000054654 7 1 0.000003765 0.000006591 0.000006376 8 6 0.000138753 -0.000072014 0.000141137 9 1 -0.000105736 0.000020938 0.000055819 10 1 0.000004506 -0.000005037 0.000010168 11 6 -0.000034029 -0.000107646 -0.000136789 12 1 0.000002488 0.000028567 0.000202046 13 1 -0.000018344 0.000029845 0.000013207 14 6 -0.000022263 0.000049302 -0.000161144 15 1 0.000022563 0.000010327 0.000010214 16 1 -0.000028474 -0.000030489 -0.000104882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202046 RMS 0.000071134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136319 RMS 0.000043229 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 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 --- -0.05519 0.00377 0.00716 0.00893 0.01193 Eigenvalues --- 0.01427 0.01679 0.01825 0.01969 0.02158 Eigenvalues --- 0.02350 0.02945 0.03067 0.03284 0.05099 Eigenvalues --- 0.05323 0.05940 0.06407 0.06748 0.07583 Eigenvalues --- 0.08304 0.08870 0.10254 0.11325 0.11541 Eigenvalues --- 0.11835 0.13913 0.18207 0.19852 0.22576 Eigenvalues --- 0.24949 0.25286 0.25611 0.26347 0.26839 Eigenvalues --- 0.27893 0.27974 0.28365 0.39241 0.69727 Eigenvalues --- 0.71632 0.79557 Eigenvectors required to have negative eigenvalues: A27 R4 D43 A18 D37 1 0.28520 -0.27315 0.26399 -0.23533 0.21624 D22 R5 R13 A19 D27 1 0.21406 -0.21299 -0.20789 -0.20629 -0.19565 RFO step: Lambda0=2.756166849D-07 Lambda=-1.74136874D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111028 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05134 0.00002 0.00000 -0.00014 -0.00014 2.05119 R2 2.04468 0.00000 0.00000 -0.00003 -0.00003 2.04464 R3 2.60766 0.00001 0.00000 -0.00022 -0.00022 2.60744 R4 4.48455 0.00003 0.00000 0.00455 0.00455 4.48910 R5 4.40631 -0.00003 0.00000 0.00147 0.00147 4.40778 R6 4.29915 0.00002 0.00000 -0.00135 -0.00135 4.29780 R7 2.05912 -0.00001 0.00000 0.00008 0.00008 2.05920 R8 2.66648 -0.00008 0.00000 -0.00012 -0.00012 2.66635 R9 2.05914 0.00000 0.00000 0.00006 0.00006 2.05920 R10 2.60762 -0.00006 0.00000 -0.00026 -0.00026 2.60736 R11 2.05181 -0.00007 0.00000 -0.00022 -0.00022 2.05159 R12 2.04438 -0.00001 0.00000 0.00008 0.00008 2.04446 R13 4.41035 -0.00013 0.00000 -0.00165 -0.00165 4.40870 R14 4.30277 -0.00008 0.00000 -0.00222 -0.00222 4.30055 R15 2.04714 0.00003 0.00000 -0.00012 -0.00012 2.04701 R16 2.04630 0.00000 0.00000 0.00004 0.00004 2.04634 R17 2.61141 0.00002 0.00000 -0.00023 -0.00023 2.61117 R18 2.04608 0.00004 0.00000 -0.00005 -0.00005 2.04604 R19 2.04713 -0.00002 0.00000 0.00000 0.00000 2.04713 A1 1.97746 0.00004 0.00000 0.00094 0.00094 1.97840 A2 2.12586 -0.00002 0.00000 -0.00013 -0.00013 2.12573 A3 1.98814 0.00003 0.00000 -0.00093 -0.00093 1.98721 A4 2.11115 -0.00001 0.00000 -0.00070 -0.00070 2.11045 A5 1.49416 0.00002 0.00000 -0.00039 -0.00039 1.49377 A6 1.57701 -0.00006 0.00000 0.00084 0.00084 1.57785 A7 1.13159 -0.00004 0.00000 0.00037 0.00037 1.13196 A8 1.41958 -0.00004 0.00000 0.00100 0.00100 1.42057 A9 2.09691 0.00000 0.00000 -0.00020 -0.00020 2.09671 A10 2.10648 -0.00001 0.00000 0.00057 0.00057 2.10705 A11 2.06577 0.00000 0.00000 -0.00038 -0.00038 2.06539 A12 2.06568 -0.00002 0.00000 -0.00016 -0.00016 2.06553 A13 2.10646 0.00003 0.00000 0.00041 0.00040 2.10686 A14 2.09703 -0.00001 0.00000 -0.00023 -0.00023 2.09680 A15 2.12459 0.00001 0.00000 0.00072 0.00071 2.12530 A16 2.11146 -0.00001 0.00000 -0.00003 -0.00003 2.11142 A17 1.97905 -0.00001 0.00000 -0.00028 -0.00028 1.97877 A18 1.13308 -0.00014 0.00000 0.00047 0.00047 1.13354 A19 1.41921 -0.00009 0.00000 0.00050 0.00050 1.41971 A20 2.04080 0.00007 0.00000 0.00106 0.00106 2.04186 A21 1.72252 -0.00006 0.00000 0.00059 0.00059 1.72311 A22 1.99318 0.00001 0.00000 0.00004 0.00004 1.99323 A23 2.10586 0.00000 0.00000 0.00023 0.00023 2.10609 A24 2.11014 -0.00002 0.00000 -0.00060 -0.00060 2.10954 A25 1.09775 -0.00006 0.00000 -0.00098 -0.00098 1.09676 A26 1.71908 0.00007 0.00000 0.00036 0.00036 1.71944 A27 2.04491 -0.00008 0.00000 -0.00054 -0.00054 2.04437 A28 2.11026 -0.00005 0.00000 0.00006 0.00006 2.11032 A29 2.10591 0.00000 0.00000 -0.00008 -0.00008 2.10582 A30 1.99284 0.00004 0.00000 0.00025 0.00025 1.99309 D1 -1.78045 -0.00004 0.00000 -0.00046 -0.00046 -1.78091 D2 -1.38504 -0.00004 0.00000 -0.00109 -0.00109 -1.38613 D3 1.74794 -0.00005 0.00000 -0.00060 -0.00060 1.74735 D4 2.14334 -0.00005 0.00000 -0.00122 -0.00123 2.14212 D5 -0.10972 0.00001 0.00000 -0.00092 -0.00092 -0.11063 D6 0.28569 0.00001 0.00000 -0.00154 -0.00154 0.28414 D7 2.73889 0.00001 0.00000 0.00001 0.00001 2.73890 D8 -0.58482 -0.00004 0.00000 -0.00008 -0.00008 -0.58490 D9 0.01321 -0.00001 0.00000 -0.00050 -0.00050 0.01271 D10 2.97268 -0.00006 0.00000 -0.00060 -0.00060 2.97209 D11 -1.47193 0.00000 0.00000 -0.00058 -0.00058 -1.47251 D12 1.48754 -0.00005 0.00000 -0.00067 -0.00067 1.48687 D13 0.24198 -0.00002 0.00000 0.00232 0.00232 0.24430 D14 2.22420 0.00003 0.00000 0.00307 0.00307 2.22727 D15 -1.94661 0.00002 0.00000 0.00231 0.00231 -1.94430 D16 0.24850 -0.00002 0.00000 0.00263 0.00263 0.25113 D17 -2.03810 -0.00002 0.00000 0.00117 0.00117 -2.03693 D18 -2.96350 0.00007 0.00000 -0.00027 -0.00027 -2.96377 D19 -0.00075 0.00007 0.00000 -0.00017 -0.00017 -0.00093 D20 -0.00085 0.00002 0.00000 -0.00034 -0.00034 -0.00119 D21 2.96190 0.00002 0.00000 -0.00025 -0.00025 2.96165 D22 0.58394 0.00006 0.00000 -0.00085 -0.00085 0.58309 D23 -2.97139 0.00001 0.00000 0.00026 0.00026 -2.97113 D24 -2.73970 0.00006 0.00000 -0.00074 -0.00074 -2.74044 D25 -0.01185 0.00002 0.00000 0.00037 0.00037 -0.01148 D26 -1.74564 -0.00004 0.00000 0.00070 0.00070 -1.74494 D27 -2.14180 -0.00004 0.00000 0.00052 0.00053 -2.14127 D28 1.78095 0.00001 0.00000 -0.00036 -0.00036 1.78059 D29 1.38479 0.00000 0.00000 -0.00053 -0.00053 1.38426 D30 2.04118 0.00000 0.00000 0.00020 0.00020 2.04138 D31 -0.24535 0.00000 0.00000 0.00036 0.00036 -0.24499 D32 -0.11464 0.00000 0.00000 -0.00114 -0.00114 -0.11578 D33 -1.56429 -0.00005 0.00000 -0.00001 -0.00001 -1.56429 D34 1.97763 -0.00001 0.00000 0.00098 0.00098 1.97862 D35 -0.00054 0.00001 0.00000 -0.00120 -0.00120 -0.00174 D36 -1.32368 -0.00004 0.00000 -0.00098 -0.00098 -1.32466 D37 2.24562 -0.00003 0.00000 -0.00166 -0.00166 2.24396 D38 -2.24418 -0.00003 0.00000 -0.00330 -0.00330 -2.24748 D39 2.71586 -0.00009 0.00000 -0.00307 -0.00307 2.71279 D40 0.00198 -0.00007 0.00000 -0.00376 -0.00376 -0.00178 D41 1.32455 0.00001 0.00000 -0.00241 -0.00241 1.32215 D42 0.00141 -0.00005 0.00000 -0.00218 -0.00218 -0.00077 D43 -2.71247 -0.00003 0.00000 -0.00286 -0.00286 -2.71533 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004125 0.001800 NO RMS Displacement 0.001110 0.001200 YES Predicted change in Energy=-7.328448D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458348 -1.360585 0.327199 2 1 0 -0.948752 -0.481360 -0.054199 3 1 0 -0.802121 -2.209173 0.468427 4 6 0 -2.819205 -1.533634 0.178993 5 1 0 -3.250581 -2.533650 0.214849 6 6 0 -3.693164 -0.426100 0.199209 7 1 0 -4.765382 -0.613973 0.248745 8 6 0 -3.205500 0.853420 0.368713 9 1 0 -2.237435 1.152519 -0.021206 10 1 0 -3.874477 1.685929 0.541544 11 6 0 -1.412186 -0.444736 2.231502 12 1 0 -1.695788 -1.383928 2.690720 13 1 0 -0.343129 -0.304724 2.130852 14 6 0 -2.269983 0.638299 2.254170 15 1 0 -1.891505 1.649418 2.172528 16 1 0 -3.240292 0.564509 2.730182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085444 0.000000 3 H 1.081979 1.811070 0.000000 4 C 1.379798 2.158762 2.146800 0.000000 5 H 2.144949 3.095593 2.482850 1.089680 0.000000 6 C 2.425706 2.756640 3.407339 1.410973 2.153577 7 H 3.391174 3.830930 4.277892 2.153659 2.445594 8 C 2.820653 2.655824 3.894309 2.425540 3.390863 9 H 2.654064 2.081190 3.687931 2.755713 3.830148 10 H 3.894210 3.689433 4.961505 3.407437 4.277946 11 C 2.113594 2.332497 2.567849 2.716283 3.436589 12 H 2.375532 2.984505 2.533427 2.755585 3.141525 13 H 2.368906 2.274297 2.569291 3.383921 4.134302 14 C 2.892664 2.885802 3.667641 3.053735 3.896365 15 H 3.557102 3.222934 4.356539 3.868672 4.814317 16 H 3.557477 3.754700 4.330534 3.329878 3.990689 6 7 8 9 10 6 C 0.000000 7 H 1.089680 0.000000 8 C 1.379753 2.144963 0.000000 9 H 2.158650 3.095785 1.085655 0.000000 10 H 2.147262 2.483746 1.081884 1.811387 0.000000 11 C 3.055065 3.899217 2.893297 2.882179 3.668592 12 H 3.333852 3.997309 3.560431 3.752531 4.334705 13 H 3.868941 4.816044 3.555221 3.216101 4.354195 14 C 2.716846 3.437577 2.115755 2.332985 2.570023 15 H 3.383450 4.133164 2.369376 2.275751 2.567804 16 H 2.755399 3.142014 2.379331 2.986907 2.539667 11 12 13 14 15 11 C 0.000000 12 H 1.083232 0.000000 13 H 1.082874 1.818741 0.000000 14 C 1.381772 2.147016 2.148782 0.000000 15 H 2.149117 3.083507 2.493566 1.082715 0.000000 16 H 2.146911 2.486656 3.083555 1.083297 1.818579 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 0.372548 -1.412004 0.509261 2 1 0 0.059758 -1.041926 1.480545 3 1 0 0.254074 -2.481855 0.399424 4 6 0 1.256271 -0.711232 -0.285595 5 1 0 1.839175 -1.231104 -1.045436 6 6 0 1.263795 0.699720 -0.284682 7 1 0 1.853079 1.214450 -1.043101 8 6 0 0.386786 1.408612 0.510332 9 1 0 0.068120 1.039247 1.480212 10 1 0 0.278333 2.479590 0.402093 11 6 0 -1.459677 -0.684148 -0.252618 12 1 0 -1.299912 -1.239385 -1.168903 13 1 0 -1.989773 -1.235542 0.513920 14 6 0 -1.452893 0.697604 -0.255478 15 1 0 -1.977796 1.257989 0.507883 16 1 0 -1.286038 1.247227 -1.173957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988354 3.8667952 2.4558880 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 144.0487475385 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000071 -0.000868 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860657009 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0054 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 0.000024376 -0.000086053 0.000015706 2 1 -0.000018314 0.000058046 -0.000022524 3 1 0.000028192 0.000008964 0.000008011 4 6 0.000000132 -0.000058461 -0.000050202 5 1 0.000000620 -0.000004890 -0.000010796 6 6 -0.000059786 0.000107090 -0.000004991 7 1 -0.000002127 -0.000000430 0.000010600 8 6 0.000090176 -0.000026681 0.000084693 9 1 -0.000069339 -0.000003273 -0.000006847 10 1 -0.000003260 -0.000009510 -0.000008499 11 6 0.000068098 0.000039490 -0.000007373 12 1 -0.000034209 -0.000025630 0.000052500 13 1 -0.000001439 -0.000016574 0.000018257 14 6 -0.000021275 0.000000475 -0.000028151 15 1 0.000015248 0.000024733 -0.000012933 16 1 -0.000017094 -0.000007295 -0.000037450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107090 RMS 0.000038505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086748 RMS 0.000020769 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 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 --- -0.04883 0.00235 0.00735 0.00998 0.01214 Eigenvalues --- 0.01396 0.01698 0.01763 0.01976 0.02155 Eigenvalues --- 0.02350 0.02888 0.03051 0.03255 0.05115 Eigenvalues --- 0.05345 0.05914 0.06294 0.06715 0.07590 Eigenvalues --- 0.08179 0.08880 0.10226 0.11287 0.11524 Eigenvalues --- 0.11745 0.13848 0.17313 0.19840 0.22558 Eigenvalues --- 0.24806 0.25268 0.25589 0.26342 0.26780 Eigenvalues --- 0.27873 0.27921 0.28349 0.39143 0.69673 Eigenvalues --- 0.71625 0.79527 Eigenvectors required to have negative eigenvalues: A27 D43 R4 A18 D37 1 0.30104 0.28972 -0.26200 -0.22314 0.22240 R13 A19 D22 R5 D39 1 -0.21731 -0.19358 0.19240 -0.18096 -0.17977 RFO step: Lambda0=4.073295520D-10 Lambda=-3.42000957D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065182 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05119 0.00005 0.00000 0.00014 0.00014 2.05133 R2 2.04464 0.00001 0.00000 -0.00003 -0.00003 2.04461 R3 2.60744 0.00005 0.00000 0.00007 0.00007 2.60751 R4 4.48910 0.00003 0.00000 0.00095 0.00095 4.49005 R5 4.40778 -0.00001 0.00000 0.00047 0.00047 4.40825 R6 4.29780 0.00002 0.00000 0.00150 0.00150 4.29929 R7 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05917 R8 2.66635 0.00009 0.00000 0.00011 0.00011 2.66647 R9 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R10 2.60736 -0.00002 0.00000 0.00005 0.00005 2.60741 R11 2.05159 -0.00004 0.00000 -0.00010 -0.00010 2.05149 R12 2.04446 -0.00001 0.00000 0.00001 0.00001 2.04447 R13 4.40870 -0.00003 0.00000 -0.00042 -0.00042 4.40828 R14 4.30055 -0.00002 0.00000 -0.00092 -0.00092 4.29963 R15 2.04701 0.00005 0.00000 0.00010 0.00010 2.04711 R16 2.04634 -0.00001 0.00000 -0.00004 -0.00004 2.04629 R17 2.61117 0.00002 0.00000 0.00008 0.00008 2.61125 R18 2.04604 0.00003 0.00000 0.00004 0.00004 2.04608 R19 2.04713 0.00000 0.00000 0.00002 0.00002 2.04715 A1 1.97840 -0.00001 0.00000 -0.00002 -0.00002 1.97838 A2 2.12573 -0.00002 0.00000 -0.00032 -0.00032 2.12540 A3 1.98721 -0.00001 0.00000 0.00034 0.00034 1.98755 A4 2.11045 0.00003 0.00000 0.00043 0.00043 2.11087 A5 1.49377 0.00001 0.00000 0.00032 0.00032 1.49409 A6 1.57785 0.00000 0.00000 -0.00069 -0.00069 1.57717 A7 1.13196 0.00001 0.00000 -0.00023 -0.00023 1.13173 A8 1.42057 -0.00001 0.00000 -0.00089 -0.00090 1.41968 A9 2.09671 0.00001 0.00000 0.00008 0.00008 2.09679 A10 2.10705 -0.00002 0.00000 -0.00018 -0.00018 2.10686 A11 2.06539 0.00001 0.00000 0.00012 0.00012 2.06552 A12 2.06553 -0.00001 0.00000 0.00001 0.00001 2.06554 A13 2.10686 0.00001 0.00000 -0.00007 -0.00008 2.10679 A14 2.09680 0.00000 0.00000 0.00003 0.00003 2.09683 A15 2.12530 0.00001 0.00000 0.00000 0.00000 2.12531 A16 2.11142 -0.00002 0.00000 -0.00019 -0.00019 2.11124 A17 1.97877 0.00000 0.00000 0.00003 0.00003 1.97880 A18 1.13354 -0.00004 0.00000 -0.00011 -0.00011 1.13344 A19 1.41971 -0.00002 0.00000 0.00029 0.00029 1.41999 A20 2.04186 0.00001 0.00000 0.00069 0.00069 2.04255 A21 1.72311 -0.00002 0.00000 -0.00088 -0.00088 1.72223 A22 1.99323 -0.00002 0.00000 -0.00013 -0.00013 1.99309 A23 2.10609 0.00000 0.00000 -0.00022 -0.00022 2.10587 A24 2.10954 0.00002 0.00000 0.00032 0.00032 2.10986 A25 1.09676 -0.00001 0.00000 -0.00044 -0.00044 1.09633 A26 1.71944 0.00003 0.00000 0.00057 0.00057 1.72001 A27 2.04437 -0.00004 0.00000 -0.00038 -0.00038 2.04399 A28 2.11032 -0.00002 0.00000 -0.00006 -0.00006 2.11026 A29 2.10582 0.00001 0.00000 -0.00013 -0.00013 2.10570 A30 1.99309 0.00001 0.00000 0.00020 0.00020 1.99328 D1 -1.78091 0.00000 0.00000 0.00027 0.00027 -1.78064 D2 -1.38613 0.00001 0.00000 0.00072 0.00072 -1.38541 D3 1.74735 -0.00001 0.00000 -0.00006 -0.00006 1.74728 D4 2.14212 -0.00001 0.00000 0.00039 0.00039 2.14251 D5 -0.11063 0.00001 0.00000 0.00080 0.00080 -0.10983 D6 0.28414 0.00001 0.00000 0.00126 0.00125 0.28540 D7 2.73890 0.00001 0.00000 -0.00001 -0.00001 2.73889 D8 -0.58490 -0.00001 0.00000 0.00013 0.00013 -0.58477 D9 0.01271 0.00000 0.00000 -0.00025 -0.00025 0.01246 D10 2.97209 -0.00002 0.00000 -0.00011 -0.00011 2.97198 D11 -1.47251 -0.00001 0.00000 -0.00019 -0.00019 -1.47270 D12 1.48687 -0.00003 0.00000 -0.00005 -0.00005 1.48682 D13 0.24430 -0.00002 0.00000 -0.00175 -0.00175 0.24255 D14 2.22727 -0.00002 0.00000 -0.00159 -0.00159 2.22568 D15 -1.94430 0.00001 0.00000 -0.00112 -0.00112 -1.94542 D16 0.25113 -0.00001 0.00000 -0.00175 -0.00175 0.24937 D17 -2.03693 -0.00001 0.00000 -0.00120 -0.00120 -2.03813 D18 -2.96377 0.00003 0.00000 0.00025 0.00025 -2.96352 D19 -0.00093 0.00003 0.00000 0.00006 0.00006 -0.00086 D20 -0.00119 0.00001 0.00000 0.00039 0.00039 -0.00081 D21 2.96165 0.00001 0.00000 0.00020 0.00020 2.96185 D22 0.58309 0.00003 0.00000 0.00031 0.00031 0.58340 D23 -2.97113 0.00000 0.00000 -0.00014 -0.00014 -2.97127 D24 -2.74044 0.00003 0.00000 0.00011 0.00011 -2.74033 D25 -0.01148 0.00000 0.00000 -0.00033 -0.00033 -0.01181 D26 -1.74494 -0.00003 0.00000 -0.00032 -0.00032 -1.74526 D27 -2.14127 -0.00003 0.00000 -0.00010 -0.00010 -2.14137 D28 1.78059 0.00001 0.00000 0.00014 0.00014 1.78073 D29 1.38426 0.00000 0.00000 0.00036 0.00036 1.38461 D30 2.04138 0.00001 0.00000 -0.00074 -0.00074 2.04064 D31 -0.24499 0.00000 0.00000 -0.00080 -0.00080 -0.24579 D32 -0.11578 0.00000 0.00000 0.00080 0.00080 -0.11498 D33 -1.56429 -0.00001 0.00000 -0.00005 -0.00005 -1.56434 D34 1.97862 -0.00002 0.00000 -0.00004 -0.00004 1.97858 D35 -0.00174 0.00001 0.00000 0.00066 0.00066 -0.00108 D36 -1.32466 -0.00001 0.00000 0.00065 0.00065 -1.32401 D37 2.24396 -0.00001 0.00000 0.00058 0.00058 2.24454 D38 -2.24748 0.00001 0.00000 0.00066 0.00066 -2.24682 D39 2.71279 -0.00001 0.00000 0.00065 0.00065 2.71343 D40 -0.00178 -0.00001 0.00000 0.00057 0.00057 -0.00120 D41 1.32215 0.00001 0.00000 0.00079 0.00079 1.32294 D42 -0.00077 -0.00001 0.00000 0.00077 0.00077 0.00000 D43 -2.71533 -0.00001 0.00000 0.00070 0.00070 -2.71463 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002602 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-1.707937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458220 -1.360264 0.327065 2 1 0 -0.949221 -0.480599 -0.054328 3 1 0 -0.801373 -2.208353 0.468276 4 6 0 -2.819069 -1.533734 0.178947 5 1 0 -3.250187 -2.533855 0.214595 6 6 0 -3.693212 -0.426271 0.199376 7 1 0 -4.765384 -0.614272 0.249233 8 6 0 -3.205589 0.853289 0.368917 9 1 0 -2.237772 1.152546 -0.021349 10 1 0 -3.874758 1.685642 0.541787 11 6 0 -1.412507 -0.445090 2.231674 12 1 0 -1.697135 -1.384009 2.690937 13 1 0 -0.343284 -0.306101 2.131631 14 6 0 -2.269656 0.638522 2.253852 15 1 0 -1.890483 1.649362 2.171685 16 1 0 -3.239997 0.565418 2.729930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085519 0.000000 3 H 1.081963 1.811107 0.000000 4 C 1.379834 2.158667 2.147073 0.000000 5 H 2.145020 3.095582 2.483344 1.089668 0.000000 6 C 2.425662 2.756230 3.407470 1.411033 2.153697 7 H 3.391150 3.830551 4.278137 2.153716 2.445776 8 C 2.820438 2.655107 3.894070 2.425565 3.390951 9 H 2.653923 2.080533 3.687630 2.755744 3.830171 10 H 3.894009 3.688729 4.961280 3.407420 4.278001 11 C 2.113568 2.332745 2.567519 2.716109 3.436367 12 H 2.376033 2.985298 2.534197 2.755222 3.141081 13 H 2.368713 2.275088 2.568104 3.383722 4.133764 14 C 2.892418 2.885079 3.667265 3.053814 3.896663 15 H 3.556308 3.221467 4.355426 3.868511 4.814385 16 H 3.557632 3.754185 4.330794 3.330336 3.991555 6 7 8 9 10 6 C 0.000000 7 H 1.089672 0.000000 8 C 1.379781 2.144999 0.000000 9 H 2.158631 3.095753 1.085602 0.000000 10 H 2.147180 2.483628 1.081888 1.811363 0.000000 11 C 3.054865 3.898779 2.893232 2.882640 3.668571 12 H 3.333086 3.996069 3.559875 3.752718 4.334010 13 H 3.869117 4.815949 3.555860 3.217462 4.354992 14 C 2.716830 3.437535 2.115437 2.332762 2.569821 15 H 3.383503 4.133391 2.369221 2.275266 2.568118 16 H 2.755459 3.142027 2.378747 2.986421 2.538856 11 12 13 14 15 11 C 0.000000 12 H 1.083284 0.000000 13 H 1.082851 1.818687 0.000000 14 C 1.381814 2.146964 2.148991 0.000000 15 H 2.149137 3.083561 2.493846 1.082739 0.000000 16 H 2.146882 2.486405 3.083578 1.083308 1.818725 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 0.372548 -1.411785 0.509579 2 1 0 0.059839 -1.041025 1.480713 3 1 0 0.253652 -2.481634 0.400348 4 6 0 1.256335 -0.711277 -0.285499 5 1 0 1.839363 -1.231346 -1.045093 6 6 0 1.263720 0.699737 -0.284853 7 1 0 1.852768 1.214393 -1.043493 8 6 0 0.386616 1.408618 0.510114 9 1 0 0.068280 1.039491 1.480135 10 1 0 0.278219 2.479585 0.401668 11 6 0 -1.459448 -0.684299 -0.253131 12 1 0 -1.299227 -1.238667 -1.169924 13 1 0 -1.989679 -1.236634 0.512602 14 6 0 -1.452946 0.697498 -0.254999 15 1 0 -1.977760 1.257181 0.508969 16 1 0 -1.286404 1.247703 -1.173201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990034 3.8670069 2.4560998 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 144.0503809916 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000010 -0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860389699 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0054 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 0.000035842 -0.000025138 0.000067258 2 1 -0.000015042 0.000030358 -0.000012010 3 1 0.000002765 -0.000004311 -0.000008629 4 6 -0.000036802 -0.000004730 -0.000056469 5 1 -0.000000650 0.000001263 -0.000006697 6 6 -0.000006746 0.000006322 0.000003490 7 1 -0.000000066 -0.000000647 0.000001193 8 6 0.000070529 -0.000022969 0.000105642 9 1 -0.000045153 0.000004391 -0.000023849 10 1 0.000001534 0.000000514 -0.000002770 11 6 0.000051948 -0.000009933 -0.000043565 12 1 -0.000022864 -0.000012015 0.000041889 13 1 -0.000003024 0.000005049 0.000015299 14 6 -0.000033994 0.000011263 -0.000066058 15 1 0.000010745 0.000016270 0.000009412 16 1 -0.000009021 0.000004316 -0.000024137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105642 RMS 0.000030966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051528 RMS 0.000016420 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 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 --- -0.04950 0.00272 0.00729 0.01079 0.01332 Eigenvalues --- 0.01399 0.01629 0.01787 0.01976 0.02174 Eigenvalues --- 0.02384 0.02819 0.03062 0.03241 0.05125 Eigenvalues --- 0.05358 0.05755 0.06295 0.06737 0.07602 Eigenvalues --- 0.08073 0.08894 0.10240 0.11223 0.11513 Eigenvalues --- 0.11681 0.13802 0.16932 0.19852 0.22527 Eigenvalues --- 0.24730 0.25251 0.25577 0.26343 0.26757 Eigenvalues --- 0.27845 0.27910 0.28329 0.39119 0.69644 Eigenvalues --- 0.71622 0.79533 Eigenvectors required to have negative eigenvalues: D43 A27 R13 D37 A18 1 0.30353 0.28616 -0.23496 0.23263 -0.22058 D22 R4 A3 R8 A19 1 0.18814 -0.18696 0.18210 -0.18002 -0.17709 RFO step: Lambda0=6.913709837D-08 Lambda=-3.98226653D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135883 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05133 0.00003 0.00000 0.00020 0.00020 2.05153 R2 2.04461 0.00000 0.00000 -0.00005 -0.00005 2.04456 R3 2.60751 0.00003 0.00000 -0.00011 -0.00011 2.60740 R4 4.49005 0.00000 0.00000 0.00218 0.00218 4.49223 R5 4.40825 -0.00002 0.00000 0.00061 0.00061 4.40886 R6 4.29929 0.00001 0.00000 0.00153 0.00153 4.30082 R7 2.05917 0.00000 0.00000 0.00003 0.00003 2.05920 R8 2.66647 0.00000 0.00000 0.00011 0.00011 2.66658 R9 2.05918 0.00000 0.00000 0.00002 0.00002 2.05920 R10 2.60741 0.00000 0.00000 -0.00013 -0.00013 2.60727 R11 2.05149 -0.00002 0.00000 -0.00009 -0.00009 2.05140 R12 2.04447 0.00000 0.00000 0.00003 0.00003 2.04450 R13 4.40828 -0.00004 0.00000 -0.00008 -0.00008 4.40820 R14 4.29963 -0.00002 0.00000 -0.00026 -0.00026 4.29936 R15 2.04711 0.00004 0.00000 0.00017 0.00017 2.04729 R16 2.04629 0.00000 0.00000 0.00001 0.00001 2.04630 R17 2.61125 0.00003 0.00000 -0.00016 -0.00016 2.61109 R18 2.04608 0.00002 0.00000 0.00003 0.00003 2.04611 R19 2.04715 0.00000 0.00000 0.00003 0.00003 2.04719 A1 1.97838 0.00000 0.00000 0.00008 0.00008 1.97846 A2 2.12540 -0.00001 0.00000 -0.00010 -0.00010 2.12530 A3 1.98755 0.00000 0.00000 -0.00025 -0.00025 1.98730 A4 2.11087 0.00000 0.00000 0.00003 0.00003 2.11091 A5 1.49409 0.00001 0.00000 0.00147 0.00147 1.49556 A6 1.57717 -0.00001 0.00000 -0.00109 -0.00109 1.57608 A7 1.13173 0.00000 0.00000 0.00033 0.00033 1.13206 A8 1.41968 0.00000 0.00000 -0.00059 -0.00059 1.41909 A9 2.09679 0.00001 0.00000 -0.00002 -0.00002 2.09677 A10 2.10686 -0.00001 0.00000 0.00022 0.00022 2.10708 A11 2.06552 0.00000 0.00000 -0.00023 -0.00023 2.06528 A12 2.06554 -0.00001 0.00000 -0.00019 -0.00019 2.06535 A13 2.10679 0.00001 0.00000 0.00015 0.00015 2.10694 A14 2.09683 0.00000 0.00000 0.00011 0.00011 2.09694 A15 2.12531 -0.00001 0.00000 -0.00014 -0.00014 2.12517 A16 2.11124 0.00000 0.00000 0.00009 0.00009 2.11133 A17 1.97880 0.00000 0.00000 -0.00001 -0.00001 1.97879 A18 1.13344 -0.00005 0.00000 0.00007 0.00007 1.13351 A19 1.41999 -0.00003 0.00000 0.00086 0.00086 1.42085 A20 2.04255 0.00002 0.00000 0.00078 0.00078 2.04333 A21 1.72223 -0.00002 0.00000 -0.00106 -0.00107 1.72117 A22 1.99309 0.00000 0.00000 -0.00002 -0.00002 1.99307 A23 2.10587 0.00000 0.00000 -0.00025 -0.00025 2.10562 A24 2.10986 0.00000 0.00000 0.00031 0.00031 2.11016 A25 1.09633 -0.00001 0.00000 -0.00035 -0.00035 1.09598 A26 1.72001 0.00002 0.00000 0.00131 0.00131 1.72133 A27 2.04399 -0.00003 0.00000 -0.00182 -0.00182 2.04217 A28 2.11026 -0.00002 0.00000 0.00003 0.00003 2.11028 A29 2.10570 0.00001 0.00000 0.00026 0.00026 2.10596 A30 1.99328 0.00001 0.00000 -0.00011 -0.00011 1.99317 D1 -1.78064 -0.00001 0.00000 -0.00050 -0.00050 -1.78115 D2 -1.38541 -0.00001 0.00000 0.00010 0.00010 -1.38531 D3 1.74728 -0.00001 0.00000 -0.00055 -0.00055 1.74673 D4 2.14251 -0.00001 0.00000 0.00006 0.00006 2.14257 D5 -0.10983 0.00000 0.00000 0.00117 0.00117 -0.10866 D6 0.28540 0.00001 0.00000 0.00178 0.00178 0.28717 D7 2.73889 0.00000 0.00000 0.00012 0.00012 2.73901 D8 -0.58477 -0.00002 0.00000 -0.00014 -0.00014 -0.58491 D9 0.01246 0.00001 0.00000 0.00006 0.00006 0.01252 D10 2.97198 -0.00002 0.00000 -0.00020 -0.00020 2.97178 D11 -1.47270 0.00000 0.00000 -0.00100 -0.00100 -1.47369 D12 1.48682 -0.00002 0.00000 -0.00125 -0.00126 1.48557 D13 0.24255 -0.00001 0.00000 -0.00253 -0.00253 0.24003 D14 2.22568 0.00000 0.00000 -0.00181 -0.00181 2.22387 D15 -1.94542 0.00000 0.00000 -0.00174 -0.00174 -1.94716 D16 0.24937 -0.00001 0.00000 -0.00247 -0.00247 0.24691 D17 -2.03813 -0.00001 0.00000 -0.00178 -0.00178 -2.03992 D18 -2.96352 0.00003 0.00000 0.00086 0.00086 -2.96266 D19 -0.00086 0.00003 0.00000 0.00133 0.00133 0.00046 D20 -0.00081 0.00001 0.00000 0.00063 0.00063 -0.00018 D21 2.96185 0.00001 0.00000 0.00110 0.00110 2.96295 D22 0.58340 0.00003 0.00000 -0.00015 -0.00015 0.58325 D23 -2.97127 0.00000 0.00000 -0.00031 -0.00031 -2.97158 D24 -2.74033 0.00003 0.00000 0.00030 0.00030 -2.74003 D25 -0.01181 0.00000 0.00000 0.00014 0.00014 -0.01167 D26 -1.74526 -0.00003 0.00000 -0.00039 -0.00039 -1.74564 D27 -2.14137 -0.00003 0.00000 0.00026 0.00026 -2.14111 D28 1.78073 0.00000 0.00000 -0.00026 -0.00026 1.78047 D29 1.38461 0.00000 0.00000 0.00039 0.00039 1.38501 D30 2.04064 0.00001 0.00000 -0.00193 -0.00193 2.03871 D31 -0.24579 -0.00001 0.00000 -0.00216 -0.00216 -0.24795 D32 -0.11498 0.00000 0.00000 0.00113 0.00113 -0.11386 D33 -1.56434 -0.00002 0.00000 0.00025 0.00025 -1.56410 D34 1.97858 -0.00001 0.00000 0.00007 0.00007 1.97865 D35 -0.00108 0.00001 0.00000 0.00184 0.00184 0.00077 D36 -1.32401 -0.00002 0.00000 0.00120 0.00120 -1.32281 D37 2.24454 -0.00001 0.00000 0.00073 0.00073 2.24527 D38 -2.24682 0.00000 0.00000 0.00190 0.00190 -2.24492 D39 2.71343 -0.00002 0.00000 0.00126 0.00126 2.71469 D40 -0.00120 -0.00001 0.00000 0.00079 0.00079 -0.00041 D41 1.32294 0.00001 0.00000 0.00180 0.00180 1.32474 D42 0.00000 -0.00001 0.00000 0.00116 0.00116 0.00116 D43 -2.71463 0.00000 0.00000 0.00069 0.00069 -2.71394 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005119 0.001800 NO RMS Displacement 0.001359 0.001200 NO Predicted change in Energy=-1.645776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457769 -1.360106 0.326710 2 1 0 -0.949027 -0.479817 -0.053879 3 1 0 -0.800699 -2.208105 0.467199 4 6 0 -2.818506 -1.533789 0.178343 5 1 0 -3.249361 -2.534072 0.213117 6 6 0 -3.693236 -0.426736 0.199908 7 1 0 -4.765257 -0.615512 0.250316 8 6 0 -3.206327 0.853042 0.369279 9 1 0 -2.239048 1.152851 -0.021767 10 1 0 -3.875837 1.685023 0.542714 11 6 0 -1.413128 -0.445427 2.232303 12 1 0 -1.699833 -1.383891 2.691421 13 1 0 -0.343563 -0.308298 2.133290 14 6 0 -2.268705 0.639337 2.253537 15 1 0 -1.888133 1.649602 2.170559 16 1 0 -3.239419 0.568127 2.729180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085622 0.000000 3 H 1.081934 1.811216 0.000000 4 C 1.379776 2.158643 2.147017 0.000000 5 H 2.144971 3.095608 2.483295 1.089684 0.000000 6 C 2.425813 2.756430 3.407563 1.411093 2.153616 7 H 3.391125 3.830739 4.277980 2.153661 2.445444 8 C 2.820867 2.655369 3.894517 2.425660 3.390985 9 H 2.654578 2.081055 3.688355 2.755695 3.830053 10 H 3.894421 3.688994 4.961716 3.407561 4.278069 11 C 2.114217 2.333066 2.568598 2.716316 3.436757 12 H 2.377187 2.986257 2.536717 2.754897 3.141010 13 H 2.368858 2.275898 2.567898 3.383635 4.133376 14 C 2.892758 2.884133 3.667966 3.054699 3.898143 15 H 3.555747 3.219390 4.354980 3.868914 4.815356 16 H 3.558682 3.753599 4.332595 3.331965 3.994285 6 7 8 9 10 6 C 0.000000 7 H 1.089682 0.000000 8 C 1.379710 2.145009 0.000000 9 H 2.158448 3.095621 1.085556 0.000000 10 H 2.147182 2.483753 1.081903 1.811332 0.000000 11 C 3.054484 3.897944 2.893518 2.884002 3.668578 12 H 3.331282 3.993273 3.558896 3.753293 4.332455 13 H 3.869406 4.815739 3.557508 3.220573 4.356629 14 C 2.717203 3.438068 2.115475 2.332721 2.569678 15 H 3.384235 4.134721 2.369969 2.275126 2.569455 16 H 2.755526 3.142284 2.377269 2.985022 2.536359 11 12 13 14 15 11 C 0.000000 12 H 1.083377 0.000000 13 H 1.082855 1.818758 0.000000 14 C 1.381729 2.146814 2.149102 0.000000 15 H 2.149090 3.083640 2.494084 1.082755 0.000000 16 H 2.146979 2.486388 3.083697 1.083325 1.818687 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 0.376379 -1.410979 0.509879 2 1 0 0.061927 -1.040586 1.480706 3 1 0 0.260779 -2.481205 0.401085 4 6 0 1.258498 -0.708177 -0.284927 5 1 0 1.843538 -1.226828 -1.043965 6 6 0 1.261664 0.702913 -0.285293 7 1 0 1.849135 1.218609 -1.044464 8 6 0 0.383046 1.409880 0.509583 9 1 0 0.066350 1.040464 1.479979 10 1 0 0.271645 2.480499 0.400592 11 6 0 -1.457569 -0.688014 -0.254235 12 1 0 -1.294832 -1.240135 -1.172050 13 1 0 -1.986557 -1.243579 0.510027 14 6 0 -1.455341 0.693713 -0.253747 15 1 0 -1.981558 1.250499 0.511395 16 1 0 -1.290484 1.246250 -1.170872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985869 3.8664265 2.4555833 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 144.0457193823 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000041 -0.000007 -0.001335 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860263649 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0054 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 -0.000013417 0.000007018 -0.000067162 2 1 -0.000029717 -0.000009825 0.000034883 3 1 0.000008780 0.000002503 0.000014491 4 6 0.000015902 -0.000040093 0.000003635 5 1 0.000004866 -0.000003828 0.000004336 6 6 -0.000023023 0.000051284 -0.000041466 7 1 0.000001427 0.000007508 0.000011584 8 6 0.000021556 -0.000027004 -0.000004445 9 1 -0.000011686 0.000013040 -0.000008843 10 1 0.000003745 -0.000005670 -0.000000925 11 6 0.000027902 0.000016401 0.000068255 12 1 0.000001528 0.000007736 -0.000010436 13 1 -0.000024050 0.000005268 -0.000010334 14 6 -0.000001379 -0.000019611 0.000010968 15 1 0.000007516 0.000006134 -0.000009021 16 1 0.000010049 -0.000010861 0.000004480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068255 RMS 0.000022075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036833 RMS 0.000011729 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 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 --- -0.05218 0.00256 0.00733 0.01053 0.01252 Eigenvalues --- 0.01411 0.01507 0.01757 0.01974 0.02187 Eigenvalues --- 0.02369 0.02823 0.03070 0.03263 0.05071 Eigenvalues --- 0.05335 0.05630 0.06278 0.06722 0.07612 Eigenvalues --- 0.08014 0.08901 0.10229 0.11102 0.11504 Eigenvalues --- 0.11661 0.13816 0.16738 0.19869 0.22476 Eigenvalues --- 0.24689 0.25224 0.25580 0.26345 0.26749 Eigenvalues --- 0.27818 0.27910 0.28300 0.39107 0.69635 Eigenvalues --- 0.71615 0.79538 Eigenvectors required to have negative eigenvalues: A27 D43 A18 R13 D37 1 0.28754 0.28264 -0.23960 -0.22772 0.22164 D22 A19 D39 D38 R8 1 0.20438 -0.20101 -0.19419 -0.18352 -0.18350 RFO step: Lambda0=1.526530606D-08 Lambda=-1.31282212D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023700 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05153 -0.00002 0.00000 -0.00013 -0.00013 2.05140 R2 2.04456 0.00001 0.00000 0.00000 0.00000 2.04456 R3 2.60740 0.00000 0.00000 0.00001 0.00001 2.60741 R4 4.49223 0.00002 0.00000 0.00046 0.00046 4.49270 R5 4.40886 0.00000 0.00000 0.00013 0.00013 4.40899 R6 4.30082 0.00000 0.00000 0.00015 0.00015 4.30098 R7 2.05920 0.00000 0.00000 -0.00004 -0.00004 2.05916 R8 2.66658 0.00004 0.00000 0.00007 0.00007 2.66665 R9 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R10 2.60727 -0.00002 0.00000 0.00006 0.00006 2.60734 R11 2.05140 -0.00002 0.00000 -0.00008 -0.00008 2.05133 R12 2.04450 -0.00001 0.00000 0.00001 0.00001 2.04451 R13 4.40820 0.00003 0.00000 -0.00010 -0.00010 4.40811 R14 4.29936 0.00000 0.00000 -0.00043 -0.00043 4.29894 R15 2.04729 -0.00002 0.00000 -0.00012 -0.00012 2.04717 R16 2.04630 -0.00003 0.00000 -0.00006 -0.00006 2.04624 R17 2.61109 -0.00003 0.00000 0.00003 0.00003 2.61112 R18 2.04611 0.00001 0.00000 0.00004 0.00004 2.04615 R19 2.04719 -0.00001 0.00000 -0.00002 -0.00002 2.04717 A1 1.97846 0.00000 0.00000 0.00019 0.00019 1.97864 A2 2.12530 -0.00001 0.00000 -0.00028 -0.00028 2.12502 A3 1.98730 -0.00002 0.00000 -0.00002 -0.00002 1.98728 A4 2.11091 0.00001 0.00000 0.00021 0.00021 2.11112 A5 1.49556 -0.00001 0.00000 -0.00025 -0.00025 1.49530 A6 1.57608 0.00002 0.00000 0.00004 0.00004 1.57612 A7 1.13206 0.00002 0.00000 0.00004 0.00004 1.13210 A8 1.41909 0.00001 0.00000 -0.00011 -0.00011 1.41897 A9 2.09677 0.00000 0.00000 0.00012 0.00012 2.09689 A10 2.10708 -0.00002 0.00000 -0.00032 -0.00032 2.10676 A11 2.06528 0.00002 0.00000 0.00023 0.00023 2.06551 A12 2.06535 0.00001 0.00000 0.00010 0.00010 2.06545 A13 2.10694 -0.00001 0.00000 -0.00005 -0.00005 2.10689 A14 2.09694 -0.00001 0.00000 -0.00012 -0.00012 2.09682 A15 2.12517 0.00002 0.00000 0.00025 0.00025 2.12542 A16 2.11133 -0.00001 0.00000 -0.00018 -0.00018 2.11114 A17 1.97879 -0.00001 0.00000 -0.00016 -0.00016 1.97862 A18 1.13351 0.00001 0.00000 -0.00015 -0.00015 1.13336 A19 1.42085 0.00001 0.00000 -0.00008 -0.00008 1.42077 A20 2.04333 -0.00001 0.00000 0.00019 0.00019 2.04352 A21 1.72117 -0.00001 0.00000 -0.00047 -0.00047 1.72070 A22 1.99307 0.00000 0.00000 0.00011 0.00011 1.99318 A23 2.10562 0.00001 0.00000 0.00003 0.00003 2.10564 A24 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A25 1.09598 0.00001 0.00000 -0.00011 -0.00011 1.09587 A26 1.72133 0.00000 0.00000 0.00017 0.00017 1.72149 A27 2.04217 0.00001 0.00000 0.00024 0.00024 2.04241 A28 2.11028 0.00000 0.00000 -0.00005 -0.00005 2.11023 A29 2.10596 -0.00001 0.00000 -0.00020 -0.00020 2.10576 A30 1.99317 0.00001 0.00000 0.00016 0.00016 1.99333 D1 -1.78115 0.00002 0.00000 0.00046 0.00046 -1.78069 D2 -1.38531 0.00001 0.00000 0.00054 0.00054 -1.38477 D3 1.74673 0.00001 0.00000 0.00009 0.00009 1.74683 D4 2.14257 0.00001 0.00000 0.00018 0.00018 2.14275 D5 -0.10866 0.00000 0.00000 0.00024 0.00024 -0.10843 D6 0.28717 0.00000 0.00000 0.00032 0.00032 0.28750 D7 2.73901 0.00001 0.00000 0.00021 0.00021 2.73922 D8 -0.58491 0.00001 0.00000 0.00042 0.00042 -0.58449 D9 0.01252 0.00000 0.00000 -0.00016 -0.00016 0.01236 D10 2.97178 0.00001 0.00000 0.00004 0.00004 2.97183 D11 -1.47369 0.00000 0.00000 0.00011 0.00011 -1.47358 D12 1.48557 0.00000 0.00000 0.00032 0.00032 1.48589 D13 0.24003 0.00000 0.00000 -0.00049 -0.00049 0.23953 D14 2.22387 0.00000 0.00000 -0.00040 -0.00040 2.22347 D15 -1.94716 0.00000 0.00000 -0.00018 -0.00018 -1.94734 D16 0.24691 0.00000 0.00000 -0.00048 -0.00048 0.24643 D17 -2.03992 -0.00001 0.00000 -0.00026 -0.00026 -2.04017 D18 -2.96266 0.00000 0.00000 -0.00002 -0.00002 -2.96268 D19 0.00046 -0.00001 0.00000 -0.00045 -0.00045 0.00001 D20 -0.00018 0.00001 0.00000 0.00018 0.00018 0.00000 D21 2.96295 0.00000 0.00000 -0.00026 -0.00026 2.96269 D22 0.58325 0.00001 0.00000 0.00047 0.00047 0.58372 D23 -2.97158 0.00000 0.00000 0.00014 0.00014 -2.97144 D24 -2.74003 0.00000 0.00000 0.00004 0.00004 -2.73998 D25 -0.01167 -0.00001 0.00000 -0.00028 -0.00028 -0.01196 D26 -1.74564 -0.00001 0.00000 -0.00025 -0.00025 -1.74589 D27 -2.14111 -0.00001 0.00000 -0.00026 -0.00026 -2.14136 D28 1.78047 -0.00001 0.00000 0.00007 0.00007 1.78054 D29 1.38501 0.00000 0.00000 0.00006 0.00006 1.38507 D30 2.03871 0.00000 0.00000 0.00000 0.00000 2.03870 D31 -0.24795 0.00000 0.00000 -0.00003 -0.00003 -0.24798 D32 -0.11386 0.00000 0.00000 0.00023 0.00023 -0.11363 D33 -1.56410 0.00000 0.00000 0.00007 0.00007 -1.56402 D34 1.97865 -0.00001 0.00000 -0.00026 -0.00026 1.97838 D35 0.00077 -0.00002 0.00000 -0.00033 -0.00033 0.00043 D36 -1.32281 0.00000 0.00000 -0.00023 -0.00023 -1.32304 D37 2.24527 0.00000 0.00000 0.00000 0.00000 2.24527 D38 -2.24492 0.00000 0.00000 -0.00019 -0.00019 -2.24511 D39 2.71469 0.00001 0.00000 -0.00009 -0.00009 2.71460 D40 -0.00041 0.00001 0.00000 0.00014 0.00014 -0.00027 D41 1.32474 -0.00002 0.00000 -0.00058 -0.00058 1.32416 D42 0.00116 0.00000 0.00000 -0.00047 -0.00047 0.00069 D43 -2.71394 0.00000 0.00000 -0.00024 -0.00024 -2.71418 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-5.800969D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,12) 2.3772 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3331 -DE/DX = 0.0 ! ! R6 R(2,13) 2.2759 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3797 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(9,14) 2.3327 -DE/DX = 0.0 ! ! R14 R(9,15) 2.2751 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0829 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3572 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.771 -DE/DX = 0.0 ! ! A3 A(2,1,12) 113.8638 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9461 -DE/DX = 0.0 ! ! A5 A(3,1,12) 85.689 -DE/DX = 0.0 ! ! A6 A(4,1,12) 90.3027 -DE/DX = 0.0 ! ! A7 A(1,2,11) 64.8624 -DE/DX = 0.0 ! ! A8 A(1,2,13) 81.3077 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.1362 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.7266 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.3319 -DE/DX = 0.0 ! ! A12 A(4,6,7) 118.3361 -DE/DX = 0.0 ! ! A13 A(4,6,8) 120.7187 -DE/DX = 0.0 ! ! A14 A(7,6,8) 120.1456 -DE/DX = 0.0 ! ! A15 A(6,8,9) 121.7633 -DE/DX = 0.0 ! ! A16 A(6,8,10) 120.9701 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3762 -DE/DX = 0.0 ! ! A18 A(8,9,14) 64.9452 -DE/DX = 0.0 ! ! A19 A(8,9,15) 81.409 -DE/DX = 0.0 ! ! A20 A(2,11,12) 117.0741 -DE/DX = 0.0 ! ! A21 A(2,11,14) 98.6157 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.1947 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6429 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9035 -DE/DX = 0.0 ! ! A25 A(1,12,11) 62.795 -DE/DX = 0.0 ! ! A26 A(9,14,11) 98.6247 -DE/DX = 0.0 ! ! A27 A(9,14,16) 117.0079 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9104 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6628 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2004 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) -102.0521 -DE/DX = 0.0 ! ! D2 D(3,1,2,13) -79.3724 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 100.0804 -DE/DX = 0.0 ! ! D4 D(4,1,2,13) 122.7602 -DE/DX = 0.0 ! ! D5 D(12,1,2,11) -6.226 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) 16.4538 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) 156.9338 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -33.5129 -DE/DX = 0.0 ! ! D9 D(3,1,4,5) 0.7174 -DE/DX = 0.0 ! ! D10 D(3,1,4,6) 170.2707 -DE/DX = 0.0 ! ! D11 D(12,1,4,5) -84.4365 -DE/DX = 0.0 ! ! D12 D(12,1,4,6) 85.1168 -DE/DX = 0.0 ! ! D13 D(2,1,12,11) 13.7525 -DE/DX = 0.0 ! ! D14 D(3,1,12,11) 127.4186 -DE/DX = 0.0 ! ! D15 D(4,1,12,11) -111.5639 -DE/DX = 0.0 ! ! D16 D(1,2,11,12) 14.1467 -DE/DX = 0.0 ! ! D17 D(1,2,11,14) -116.8786 -DE/DX = 0.0 ! ! D18 D(1,4,6,7) -169.748 -DE/DX = 0.0 ! ! D19 D(1,4,6,8) 0.0266 -DE/DX = 0.0 ! ! D20 D(5,4,6,7) -0.0102 -DE/DX = 0.0 ! ! D21 D(5,4,6,8) 169.7644 -DE/DX = 0.0 ! ! D22 D(4,6,8,9) 33.418 -DE/DX = 0.0 ! ! D23 D(4,6,8,10) -170.2589 -DE/DX = 0.0 ! ! D24 D(7,6,8,9) -156.9919 -DE/DX = 0.0 ! ! D25 D(7,6,8,10) -0.6688 -DE/DX = 0.0 ! ! D26 D(6,8,9,14) -100.018 -DE/DX = 0.0 ! ! D27 D(6,8,9,15) -122.6765 -DE/DX = 0.0 ! ! D28 D(10,8,9,14) 102.0135 -DE/DX = 0.0 ! ! D29 D(10,8,9,15) 79.355 -DE/DX = 0.0 ! ! D30 D(8,9,14,11) 116.8093 -DE/DX = 0.0 ! ! D31 D(8,9,14,16) -14.2064 -DE/DX = 0.0 ! ! D32 D(2,11,12,1) -6.5236 -DE/DX = 0.0 ! ! D33 D(13,11,12,1) -89.6162 -DE/DX = 0.0 ! ! D34 D(14,11,12,1) 113.3681 -DE/DX = 0.0 ! ! D35 D(2,11,14,9) 0.0439 -DE/DX = 0.0 ! ! D36 D(2,11,14,15) -75.7913 -DE/DX = 0.0 ! ! D37 D(2,11,14,16) 128.6446 -DE/DX = 0.0 ! ! D38 D(12,11,14,9) -128.6244 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5404 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0237 -DE/DX = 0.0 ! ! D41 D(13,11,14,9) 75.9018 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0666 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.4974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457769 -1.360106 0.326710 2 1 0 -0.949027 -0.479817 -0.053879 3 1 0 -0.800699 -2.208105 0.467199 4 6 0 -2.818506 -1.533789 0.178343 5 1 0 -3.249361 -2.534072 0.213117 6 6 0 -3.693236 -0.426736 0.199908 7 1 0 -4.765257 -0.615512 0.250316 8 6 0 -3.206327 0.853042 0.369279 9 1 0 -2.239048 1.152851 -0.021767 10 1 0 -3.875837 1.685023 0.542714 11 6 0 -1.413128 -0.445427 2.232303 12 1 0 -1.699833 -1.383891 2.691421 13 1 0 -0.343563 -0.308298 2.133290 14 6 0 -2.268705 0.639337 2.253537 15 1 0 -1.888133 1.649602 2.170559 16 1 0 -3.239419 0.568127 2.729180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085622 0.000000 3 H 1.081934 1.811216 0.000000 4 C 1.379776 2.158643 2.147017 0.000000 5 H 2.144971 3.095608 2.483295 1.089684 0.000000 6 C 2.425813 2.756430 3.407563 1.411093 2.153616 7 H 3.391125 3.830739 4.277980 2.153661 2.445444 8 C 2.820867 2.655369 3.894517 2.425660 3.390985 9 H 2.654578 2.081055 3.688355 2.755695 3.830053 10 H 3.894421 3.688994 4.961716 3.407561 4.278069 11 C 2.114217 2.333066 2.568598 2.716316 3.436757 12 H 2.377187 2.986257 2.536717 2.754897 3.141010 13 H 2.368858 2.275898 2.567898 3.383635 4.133376 14 C 2.892758 2.884133 3.667966 3.054699 3.898143 15 H 3.555747 3.219390 4.354980 3.868914 4.815356 16 H 3.558682 3.753599 4.332595 3.331965 3.994285 6 7 8 9 10 6 C 0.000000 7 H 1.089682 0.000000 8 C 1.379710 2.145009 0.000000 9 H 2.158448 3.095621 1.085556 0.000000 10 H 2.147182 2.483753 1.081903 1.811332 0.000000 11 C 3.054484 3.897944 2.893518 2.884002 3.668578 12 H 3.331282 3.993273 3.558896 3.753293 4.332455 13 H 3.869406 4.815739 3.557508 3.220573 4.356629 14 C 2.717203 3.438068 2.115475 2.332721 2.569678 15 H 3.384235 4.134721 2.369969 2.275126 2.569455 16 H 2.755526 3.142284 2.377269 2.985022 2.536359 11 12 13 14 15 11 C 0.000000 12 H 1.083377 0.000000 13 H 1.082855 1.818758 0.000000 14 C 1.381729 2.146814 2.149102 0.000000 15 H 2.149090 3.083640 2.494084 1.082755 0.000000 16 H 2.146979 2.486388 3.083697 1.083325 1.818687 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 0.376379 -1.410979 0.509879 2 1 0 0.061927 -1.040586 1.480706 3 1 0 0.260779 -2.481205 0.401085 4 6 0 1.258498 -0.708177 -0.284927 5 1 0 1.843538 -1.226828 -1.043965 6 6 0 1.261664 0.702913 -0.285293 7 1 0 1.849135 1.218609 -1.044464 8 6 0 0.383046 1.409880 0.509583 9 1 0 0.066350 1.040464 1.479979 10 1 0 0.271645 2.480499 0.400592 11 6 0 -1.457569 -0.688014 -0.254235 12 1 0 -1.294832 -1.240135 -1.172050 13 1 0 -1.986557 -1.243579 0.510027 14 6 0 -1.455341 0.693713 -0.253747 15 1 0 -1.981558 1.250499 0.511395 16 1 0 -1.290484 1.246250 -1.170872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985869 3.8664265 2.4555833 ********************************************************************** 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 -- -1.05764 -0.95266 -0.92623 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50176 -0.46228 -0.46104 -0.44022 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03068 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20972 0.21009 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05764 -0.95266 -0.92623 -0.80596 -0.75184 1 1 C 1S 0.34941 -0.08878 0.47067 0.36864 -0.04136 2 1PX 0.04170 -0.11789 0.05615 -0.05861 -0.16485 3 1PY 0.09834 -0.03954 -0.01124 -0.08484 -0.02276 4 1PZ -0.05789 0.03538 -0.05759 0.12104 0.05056 5 2 H 1S 0.16149 -0.00757 0.17524 0.23626 0.03384 6 3 H 1S 0.12149 -0.01607 0.22684 0.21650 0.00734 7 4 C 1S 0.42085 -0.30369 0.28807 -0.26964 -0.18314 8 1PX -0.08903 -0.01613 -0.08355 -0.15033 -0.01576 9 1PY 0.06869 -0.06960 -0.20446 -0.20358 0.12112 10 1PZ 0.05896 -0.01152 0.06472 0.17743 -0.00880 11 5 H 1S 0.13877 -0.12349 0.13529 -0.18308 -0.11903 12 6 C 1S 0.42079 -0.30428 -0.28763 -0.26952 0.18314 13 1PX -0.08928 -0.01563 0.08264 -0.14944 0.01633 14 1PY -0.06832 0.06925 -0.20489 0.20441 0.12110 15 1PZ 0.05902 -0.01170 -0.06470 0.17737 0.00862 16 7 H 1S 0.13873 -0.12376 -0.13507 -0.18302 0.11910 17 8 C 1S 0.34926 -0.08984 -0.47050 0.36879 0.04132 18 1PX 0.04125 -0.11771 -0.05592 -0.05828 0.16463 19 1PY -0.09858 0.04009 -0.01093 0.08510 -0.02338 20 1PZ -0.05784 0.03556 0.05757 0.12094 -0.05080 21 9 H 1S 0.16150 -0.00792 -0.17524 0.23628 -0.03408 22 10 H 1S 0.12139 -0.01654 -0.22674 0.21658 -0.00731 23 11 C 1S 0.27708 0.50631 0.11874 -0.12792 0.40902 24 1PX 0.04605 -0.04461 0.03275 0.05722 -0.03750 25 1PY 0.06273 0.14403 -0.08542 -0.08330 -0.27836 26 1PZ 0.01258 -0.00505 0.01094 0.06219 -0.00335 27 12 H 1S 0.11895 0.19671 0.08182 -0.05939 0.27195 28 13 H 1S 0.11321 0.21076 0.07908 -0.01900 0.28971 29 14 C 1S 0.27696 0.50610 -0.11991 -0.12803 -0.40902 30 1PX 0.04581 -0.04508 -0.03288 0.05750 0.03640 31 1PY -0.06297 -0.14402 -0.08489 0.08298 -0.27856 32 1PZ 0.01251 -0.00515 -0.01089 0.06215 0.00305 33 15 H 1S 0.11316 0.21062 -0.07953 -0.01908 -0.28975 34 16 H 1S 0.11889 0.19655 -0.08232 -0.05937 -0.27199 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53048 -0.51235 1 1 C 1S 0.23978 -0.06006 -0.00937 -0.00419 -0.02890 2 1PX -0.15012 -0.01478 -0.08329 -0.24099 0.00957 3 1PY -0.11887 0.34625 -0.09845 -0.04773 0.04772 4 1PZ 0.25319 0.15527 0.15877 0.30681 -0.14837 5 2 H 1S 0.24405 0.14797 0.10456 0.23685 -0.10591 6 3 H 1S 0.18738 -0.26312 0.05758 0.03529 -0.03296 7 4 C 1S -0.28058 -0.00132 0.02517 -0.01995 0.01958 8 1PX -0.06996 -0.12965 0.20780 0.18701 -0.13985 9 1PY 0.16683 0.29752 0.03753 0.28573 0.05547 10 1PZ 0.11736 0.23164 -0.13235 -0.16013 0.07028 11 5 H 1S -0.25955 -0.24393 0.13841 0.04713 -0.10189 12 6 C 1S 0.28065 -0.00140 0.02490 -0.01988 0.01998 13 1PX 0.07092 -0.13099 0.20747 0.18570 -0.14073 14 1PY 0.16643 -0.29688 -0.03868 -0.28661 -0.05480 15 1PZ -0.11743 0.23181 -0.13213 -0.16009 0.07137 16 7 H 1S 0.25964 -0.24399 0.13807 0.04722 -0.10247 17 8 C 1S -0.23981 -0.06007 -0.00904 -0.00423 -0.02866 18 1PX 0.14968 -0.01624 -0.08285 -0.24084 0.00991 19 1PY -0.11958 -0.34620 0.09892 0.04872 -0.05049 20 1PZ -0.25293 0.15541 0.15903 0.30677 -0.14745 21 9 H 1S -0.24386 0.14810 0.10484 0.23682 -0.10469 22 10 H 1S -0.18747 -0.26313 0.05778 0.03527 -0.03492 23 11 C 1S -0.14374 -0.01024 -0.00297 -0.02070 -0.02214 24 1PX 0.03189 0.00581 -0.20043 0.10949 -0.11666 25 1PY 0.09353 0.09556 -0.04452 -0.19098 -0.56118 26 1PZ 0.05003 0.13620 0.42609 -0.22200 0.02957 27 12 H 1S -0.12485 -0.11898 -0.24204 0.19873 0.17009 28 13 H 1S -0.07747 0.02114 0.28220 -0.07443 0.25515 29 14 C 1S 0.14375 -0.01047 -0.00311 -0.02078 -0.02202 30 1PX -0.03173 0.00551 -0.20012 0.11025 -0.11474 31 1PY 0.09373 -0.09581 0.04476 0.19075 0.56157 32 1PZ -0.04938 0.13621 0.42623 -0.22203 0.03029 33 15 H 1S 0.07779 0.02108 0.28212 -0.07462 0.25532 34 16 H 1S 0.12454 -0.11919 -0.24215 0.19881 0.17001 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46228 -0.46104 -0.44022 -0.42924 1 1 C 1S 0.05065 -0.00803 0.05256 -0.00576 -0.01051 2 1PX 0.08841 0.31108 0.11928 -0.07383 -0.10591 3 1PY 0.48465 0.04599 -0.01049 0.33015 0.05695 4 1PZ 0.11720 0.23168 -0.29057 0.03777 0.23659 5 2 H 1S 0.18639 0.09497 -0.19863 0.15877 0.18440 6 3 H 1S -0.34743 -0.08597 0.05202 -0.26982 -0.06243 7 4 C 1S 0.06376 0.02432 -0.06525 -0.04690 0.02027 8 1PX -0.14322 0.28876 -0.24600 -0.04285 0.14702 9 1PY 0.00467 -0.18582 0.02223 -0.38704 0.00526 10 1PZ 0.20147 0.27256 0.21140 -0.19870 -0.13759 11 5 H 1S -0.12724 0.05932 -0.27138 0.22288 0.16176 12 6 C 1S -0.06357 0.02181 0.06591 -0.04703 -0.02028 13 1PX 0.14229 0.28058 0.25638 -0.04172 -0.14714 14 1PY 0.00343 0.18367 0.02852 0.38710 0.00554 15 1PZ -0.20119 0.27971 -0.20204 -0.19821 0.13751 16 7 H 1S 0.12662 0.04957 0.27391 0.22212 -0.16196 17 8 C 1S -0.05078 -0.00601 -0.05280 -0.00568 0.01051 18 1PX -0.08636 0.31462 -0.10827 -0.07478 0.10605 19 1PY 0.48476 -0.04682 -0.01226 -0.32961 0.05679 20 1PZ -0.11812 0.22078 0.29888 0.03707 -0.23668 21 9 H 1S -0.18702 0.08751 0.20232 0.15828 -0.18446 22 10 H 1S 0.34728 -0.08394 -0.05557 -0.26954 0.06267 23 11 C 1S 0.02227 0.01003 0.00126 -0.00351 -0.00034 24 1PX -0.00057 -0.30540 0.11405 0.16821 0.15878 25 1PY -0.00509 -0.03359 -0.00261 -0.10886 0.00075 26 1PZ 0.04563 -0.18502 -0.27293 0.04951 -0.37580 27 12 H 1S -0.02406 0.08834 0.20132 0.03113 0.27955 28 13 H 1S 0.03567 0.02866 -0.20490 0.00894 -0.28244 29 14 C 1S -0.02239 0.01006 -0.00092 -0.00363 0.00033 30 1PX -0.00007 -0.30082 -0.12421 0.16871 -0.15847 31 1PY -0.00195 0.03478 -0.00103 0.10823 0.00118 32 1PZ -0.04530 -0.19418 0.26637 0.04912 0.37587 33 15 H 1S -0.03421 0.02127 0.20575 0.00866 0.28247 34 16 H 1S 0.02493 0.09508 -0.19803 0.03143 -0.27943 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01731 0.03068 0.09826 1 1 C 1S 0.05594 -0.04661 -0.08129 -0.01863 -0.04937 2 1PX -0.46591 0.05241 0.47954 -0.02767 0.34807 3 1PY 0.15941 -0.04427 -0.14557 -0.00714 -0.09897 4 1PZ -0.26562 -0.03266 0.28359 -0.01994 0.17998 5 2 H 1S 0.00299 -0.09724 0.01248 -0.07273 0.01738 6 3 H 1S -0.04096 0.01024 0.00715 -0.00184 -0.02125 7 4 C 1S 0.00071 0.00636 -0.00434 0.01674 -0.05370 8 1PX -0.19360 0.34921 -0.23054 0.34239 -0.30373 9 1PY 0.03486 -0.02379 0.04785 -0.00973 0.00356 10 1PZ -0.24290 0.30580 -0.21049 0.29132 -0.29863 11 5 H 1S 0.05345 -0.00863 -0.03349 -0.01114 0.00096 12 6 C 1S -0.00029 0.00631 -0.00415 -0.01674 0.05359 13 1PX 0.21943 0.33381 -0.22740 -0.34479 0.30376 14 1PY 0.03557 0.01976 -0.04682 -0.00875 0.00221 15 1PZ 0.26506 0.28687 -0.20763 -0.29349 0.29847 16 7 H 1S -0.05394 -0.00468 -0.03361 0.01076 -0.00101 17 8 C 1S -0.05900 -0.04230 -0.08125 0.01776 0.04911 18 1PX 0.46956 0.01807 0.48017 0.03289 -0.34791 19 1PY 0.16031 0.03234 0.14367 -0.00568 -0.09735 20 1PZ 0.26276 -0.05226 0.28363 0.02317 -0.17980 21 9 H 1S -0.01026 -0.09672 0.01159 0.07276 -0.01730 22 10 H 1S 0.04157 0.00727 0.00706 0.00184 0.02127 23 11 C 1S -0.02276 0.07612 0.04499 0.07047 0.05860 24 1PX 0.23528 0.46862 0.21106 0.48813 0.34848 25 1PY 0.01854 -0.10167 -0.04216 -0.07149 -0.05702 26 1PZ 0.11570 0.18174 0.08975 0.19760 0.14665 27 12 H 1S -0.07476 0.02623 0.04289 -0.03106 -0.00191 28 13 H 1S -0.05185 0.01204 0.04886 -0.04289 0.00080 29 14 C 1S 0.02835 0.07402 0.04567 -0.06975 -0.05835 30 1PX -0.20008 0.48544 0.21694 -0.48626 -0.34835 31 1PY 0.02678 0.09817 0.04213 -0.06908 -0.05555 32 1PZ -0.10213 0.18974 0.09192 -0.19659 -0.14635 33 15 H 1S 0.05236 0.00812 0.04821 0.04324 -0.00077 34 16 H 1S 0.07652 0.02078 0.04259 0.03150 0.00198 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20972 0.21009 0.21629 1 1 C 1S 0.03956 -0.14403 -0.02905 -0.01894 0.14578 2 1PX 0.13055 -0.22036 -0.00094 -0.00929 0.11033 3 1PY 0.22582 -0.08875 0.00253 -0.03992 0.40419 4 1PZ -0.02704 0.31204 -0.00542 -0.01835 0.08003 5 2 H 1S -0.07522 -0.20602 0.01919 0.03882 -0.28653 6 3 H 1S 0.24708 0.04571 0.02706 -0.02799 0.29830 7 4 C 1S 0.14332 0.07225 -0.00650 0.02409 -0.24283 8 1PX 0.05842 -0.29693 0.00665 -0.00113 0.07273 9 1PY 0.56915 -0.06134 -0.03684 -0.01752 0.15011 10 1PZ -0.04750 0.29523 0.00624 0.00461 -0.06979 11 5 H 1S 0.11080 0.31086 -0.01437 -0.02095 0.16645 12 6 C 1S -0.14352 0.07187 0.00590 0.02402 -0.24119 13 1PX -0.05562 -0.29635 -0.00661 -0.00117 0.07191 14 1PY 0.56930 0.06316 -0.03720 0.01690 -0.15135 15 1PZ 0.04707 0.29519 -0.00645 0.00450 -0.06977 16 7 H 1S -0.11086 0.31082 0.01471 -0.02056 0.16560 17 8 C 1S -0.03949 -0.14391 0.02944 -0.01829 0.14505 18 1PX -0.12932 -0.21989 0.00122 -0.00905 0.10835 19 1PY 0.22606 0.08976 0.00136 0.03992 -0.40387 20 1PZ 0.02687 0.31175 0.00565 -0.01821 0.07967 21 9 H 1S 0.07527 -0.20584 -0.02000 0.03829 -0.28554 22 10 H 1S -0.24683 0.04550 -0.02616 -0.02843 0.29812 23 11 C 1S 0.01086 0.00310 0.20519 -0.02329 0.01617 24 1PX 0.00025 0.01148 0.06773 0.17313 0.00035 25 1PY 0.02359 -0.00176 0.62725 0.02661 -0.01645 26 1PZ 0.00047 -0.00453 0.02981 -0.39922 -0.04770 27 12 H 1S 0.00328 -0.00742 0.17003 -0.36438 -0.06341 28 13 H 1S 0.00910 0.00544 0.16203 0.41415 0.02779 29 14 C 1S -0.01090 0.00308 -0.20505 -0.02650 0.01627 30 1PX -0.00018 0.01137 -0.06855 0.17132 0.00058 31 1PY 0.02358 0.00196 0.62766 -0.01596 0.01598 32 1PZ -0.00049 -0.00456 -0.02229 -0.39933 -0.04758 33 15 H 1S -0.00903 0.00535 -0.16894 0.41061 0.02799 34 16 H 1S -0.00328 -0.00754 -0.16338 -0.36714 -0.06319 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23496 0.23825 1 1 C 1S 0.21317 -0.16719 0.39969 0.00793 -0.18676 2 1PX 0.23197 0.01926 -0.04608 0.01085 0.05108 3 1PY 0.03802 -0.11508 -0.14286 -0.01513 0.36972 4 1PZ -0.34144 -0.15129 0.14489 0.01108 0.00845 5 2 H 1S 0.20165 0.31414 -0.32117 0.00332 0.02419 6 3 H 1S -0.14863 -0.00047 -0.38462 0.00035 0.43439 7 4 C 1S -0.35197 0.33986 -0.00567 0.07361 -0.15054 8 1PX 0.24860 0.13162 0.05853 0.04247 0.07807 9 1PY 0.03064 0.05535 0.03324 -0.00499 -0.28538 10 1PZ -0.17382 -0.15549 -0.08080 -0.07034 -0.10178 11 5 H 1S 0.04816 -0.39920 -0.05237 -0.11412 -0.11126 12 6 C 1S 0.35222 -0.34095 -0.00677 -0.07370 0.15242 13 1PX -0.24870 -0.13138 0.05809 -0.04269 -0.07905 14 1PY 0.03199 0.05534 -0.03306 -0.00482 -0.28355 15 1PZ 0.17422 0.15554 -0.08030 0.07049 0.10132 16 7 H 1S -0.04800 0.40029 -0.05134 0.11439 0.10898 17 8 C 1S -0.21331 0.16694 0.39965 -0.00849 0.18648 18 1PX -0.23203 -0.01932 -0.04566 -0.01070 -0.05047 19 1PY 0.03961 -0.11644 0.14249 -0.01515 0.36985 20 1PZ 0.34160 0.15089 0.14478 -0.01128 -0.00726 21 9 H 1S -0.20157 -0.31415 -0.32136 -0.00279 -0.02505 22 10 H 1S 0.14821 0.00193 -0.38423 0.00011 -0.43414 23 11 C 1S 0.00715 -0.08899 0.09918 0.47125 -0.02690 24 1PX -0.01917 0.03844 -0.02270 -0.13204 -0.00501 25 1PY 0.00767 -0.02391 -0.06763 0.03097 -0.04044 26 1PZ -0.00277 -0.01440 -0.01951 0.06199 0.02907 27 12 H 1S -0.00444 0.03601 -0.10329 -0.25369 0.01884 28 13 H 1S -0.00312 0.07155 -0.07823 -0.40796 -0.02318 29 14 C 1S -0.00704 0.08893 0.09907 -0.47036 0.02722 30 1PX 0.01917 -0.03853 -0.02227 0.13192 0.00484 31 1PY 0.00767 -0.02381 0.06809 0.03122 -0.04018 32 1PZ 0.00275 0.01458 -0.01954 -0.06261 -0.02913 33 15 H 1S 0.00304 -0.07161 -0.07814 0.40747 0.02288 34 16 H 1S 0.00429 -0.03583 -0.10351 0.25236 -0.01914 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09185 0.00147 0.10229 0.31123 2 1PX 0.12647 0.00459 -0.04611 -0.02302 3 1PY -0.14251 0.02434 0.01147 0.08942 4 1PZ -0.22874 0.01057 0.05710 0.17324 5 2 H 1S 0.17211 -0.01627 -0.12890 -0.38364 6 3 H 1S -0.19800 0.02413 -0.06188 -0.10410 7 4 C 1S -0.29880 -0.01260 0.01773 0.06272 8 1PX -0.06749 0.01037 0.03896 0.19775 9 1PY 0.24287 -0.02376 -0.01505 -0.05240 10 1PZ 0.12817 -0.01409 -0.02924 -0.26117 11 5 H 1S 0.39645 -0.01108 -0.05196 -0.28358 12 6 C 1S -0.29763 0.01267 0.01724 -0.06291 13 1PX -0.06866 -0.01034 0.03804 -0.19834 14 1PY -0.24403 -0.02366 0.01474 -0.05159 15 1PZ 0.12819 0.01401 -0.02796 0.26156 16 7 H 1S 0.39626 0.01091 -0.05045 0.28413 17 8 C 1S 0.09305 -0.00098 0.10099 -0.31205 18 1PX 0.12688 -0.00469 -0.04617 0.02389 19 1PY 0.14388 0.02444 -0.01107 0.08982 20 1PZ -0.22882 -0.01032 0.05656 -0.17382 21 9 H 1S 0.17195 0.01577 -0.12757 0.38488 22 10 H 1S -0.20041 -0.02457 -0.06134 0.10425 23 11 C 1S -0.04496 0.10698 -0.35896 -0.06417 24 1PX 0.00380 0.16412 0.05236 -0.01045 25 1PY 0.03304 0.00567 0.27269 0.01574 26 1PZ 0.00757 -0.45088 0.04849 -0.00111 27 12 H 1S 0.04552 -0.42550 0.37466 0.05613 28 13 H 1S 0.04063 0.27146 0.33049 0.05530 29 14 C 1S -0.04497 -0.10814 -0.35951 0.06542 30 1PX 0.00371 -0.16404 0.05218 0.01033 31 1PY -0.03321 0.00495 -0.27328 0.01667 32 1PZ 0.00731 0.45141 0.04647 0.00096 33 15 H 1S 0.04085 -0.27076 0.33244 -0.05650 34 16 H 1S 0.04547 0.42707 0.37384 -0.05743 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03128 0.98512 3 1PY -0.03040 -0.00271 1.08814 4 1PZ 0.03543 -0.02432 0.04799 1.07110 5 2 H 1S 0.55216 -0.24599 0.30691 0.70783 0.85080 6 3 H 1S 0.55283 -0.07432 -0.80662 -0.10562 -0.00634 7 4 C 1S 0.29852 0.33459 0.25543 -0.27034 0.00167 8 1PX -0.36470 0.19507 -0.34469 0.51691 0.02998 9 1PY -0.23799 -0.30710 -0.06513 0.17965 0.00600 10 1PZ 0.25168 0.62800 0.12645 0.07680 0.00069 11 5 H 1S -0.01270 -0.01421 -0.00698 0.02010 0.07759 12 6 C 1S -0.00276 -0.00243 -0.01311 -0.00889 -0.01651 13 1PX -0.00706 0.00220 -0.01871 -0.01476 -0.03877 14 1PY 0.00750 0.02569 0.01553 -0.00066 0.01716 15 1PZ -0.01579 -0.02080 -0.00110 -0.01485 -0.03439 16 7 H 1S 0.03981 0.05917 0.02656 -0.02002 0.00758 17 8 C 1S -0.03373 0.04123 -0.02951 0.01845 0.00452 18 1PX 0.04152 -0.22935 0.07279 -0.12805 -0.00092 19 1PY 0.02937 -0.07166 0.02694 -0.04428 -0.01638 20 1PZ 0.01855 -0.12788 0.04485 -0.11504 0.00239 21 9 H 1S 0.00453 -0.00081 0.01641 0.00244 0.04879 22 10 H 1S 0.01341 -0.01318 0.00997 -0.00218 0.00059 23 11 C 1S 0.01380 -0.10903 0.04853 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0.31135 16 7 H 1S -0.01274 -0.01954 -0.00768 -0.01993 -0.00999 17 8 C 1S 0.01342 -0.00276 -0.00711 -0.00748 -0.01581 18 1PX -0.01327 -0.00238 0.00222 -0.02561 -0.02077 19 1PY -0.00993 0.01312 0.01879 0.01555 0.00118 20 1PZ -0.00218 -0.00891 -0.01478 0.00074 -0.01489 21 9 H 1S 0.00059 -0.01654 -0.03885 -0.01702 -0.03437 22 10 H 1S 0.00220 0.04892 0.00325 0.06705 0.00972 23 11 C 1S -0.00499 -0.00181 0.02102 -0.00433 0.02369 24 1PX -0.00256 -0.00219 -0.00780 -0.00042 -0.01329 25 1PY -0.00105 0.00068 -0.02386 0.00604 -0.02094 26 1PZ -0.00026 0.00572 0.00272 -0.00784 0.00326 27 12 H 1S 0.00617 0.00072 0.02823 -0.00434 0.02077 28 13 H 1S 0.00681 0.00802 0.03167 -0.00802 0.03359 29 14 C 1S 0.00905 -0.00624 0.03928 -0.00586 0.02945 30 1PX -0.00547 -0.01331 0.21639 -0.02366 0.17272 31 1PY -0.01367 -0.00009 0.02890 -0.00579 0.02430 32 1PZ -0.00215 -0.00548 0.08634 -0.01126 0.06746 33 15 H 1S -0.00197 0.00203 -0.00864 0.00214 -0.00718 34 16 H 1S -0.00233 0.00161 -0.00246 -0.00098 -0.00102 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01953 1.10054 13 1PX -0.00761 0.05279 1.00969 14 1PY 0.01995 0.02885 0.02688 0.99293 15 1PZ -0.01001 -0.03468 -0.00532 -0.02303 1.05066 16 7 H 1S -0.01511 0.56719 0.42641 0.37891 -0.56423 17 8 C 1S 0.03983 0.29858 -0.36337 0.23980 0.25188 18 1PX 0.05903 0.33326 0.19837 0.30607 0.62737 19 1PY -0.02682 -0.25697 0.34357 -0.06811 -0.12922 20 1PZ -0.02001 -0.27046 0.51628 -0.18204 0.07687 21 9 H 1S 0.00759 0.00167 0.02988 -0.00615 0.00066 22 10 H 1S -0.01275 -0.01344 0.01602 -0.00257 -0.00269 23 11 C 1S 0.00421 -0.00626 0.03936 0.00570 0.02948 24 1PX 0.02528 -0.01332 0.21589 0.02268 0.17223 25 1PY -0.00147 0.00015 -0.02975 -0.00576 -0.02495 26 1PZ 0.00862 -0.00550 0.08625 0.01090 0.06734 27 12 H 1S 0.00670 0.00161 -0.00248 0.00099 -0.00104 28 13 H 1S 0.00015 0.00204 -0.00866 -0.00210 -0.00719 29 14 C 1S 0.00346 -0.00182 0.02102 0.00424 0.02365 30 1PX 0.00331 -0.00221 -0.00762 0.00054 -0.01312 31 1PY 0.00006 -0.00069 0.02392 0.00593 0.02097 32 1PZ 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16 H 1S 0.00670 0.00669 -0.01396 -0.00269 -0.01084 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00636 0.86532 23 11 C 1S -0.00850 0.00902 1.11900 24 1PX -0.05376 -0.00538 -0.01118 1.02285 25 1PY 0.00745 0.01365 -0.05836 0.00969 1.02270 26 1PZ -0.01923 -0.00212 -0.00608 -0.03905 0.00820 27 12 H 1S 0.00253 -0.00232 0.55440 0.14373 -0.39645 28 13 H 1S 0.00585 -0.00198 0.55471 -0.38482 -0.39819 29 14 C 1S 0.00534 -0.00497 0.30561 0.07467 0.49423 30 1PX 0.02230 -0.00257 0.07330 0.66178 -0.05411 31 1PY -0.00137 0.00106 -0.49444 0.04947 -0.64638 32 1PZ 0.01241 -0.00023 0.03015 0.22475 -0.02083 33 15 H 1S 0.00614 0.00681 -0.00971 -0.01898 -0.01498 34 16 H 1S 0.00101 0.00621 -0.00746 -0.01684 -0.01201 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S -0.69532 0.85616 28 13 H 1S 0.59482 -0.01058 0.86254 29 14 C 1S 0.03044 -0.00744 -0.00972 1.11901 30 1PX 0.22491 -0.01684 -0.01906 -0.01103 1.02287 31 1PY 0.01937 0.01204 0.01504 0.05839 -0.00959 32 1PZ 0.19361 0.00265 -0.01898 -0.00606 -0.03899 33 15 H 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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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 3 H 1S 0.86536 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00944 9 1PY 0.00000 0.00000 0.00000 0.99322 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05076 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10054 13 1PX 0.00000 0.00000 1.00969 14 1PY 0.00000 0.00000 0.00000 0.99293 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98527 19 1PY 0.00000 0.00000 0.00000 1.08809 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07119 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86532 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02270 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PZ 1.11569 27 12 H 1S 0.00000 0.85616 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PY 1.02280 32 1PZ 0.00000 1.11577 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98512 3 1PY 1.08814 4 1PZ 1.07110 5 2 H 1S 0.85080 6 3 H 1S 0.86536 7 4 C 1S 1.10056 8 1PX 1.00944 9 1PY 0.99322 10 1PZ 1.05076 11 5 H 1S 0.86250 12 6 C 1S 1.10054 13 1PX 1.00969 14 1PY 0.99293 15 1PZ 1.05066 16 7 H 1S 0.86250 17 8 C 1S 1.12398 18 1PX 0.98527 19 1PY 1.08809 20 1PZ 1.07119 21 9 H 1S 0.85078 22 10 H 1S 0.86532 23 11 C 1S 1.11900 24 1PX 1.02285 25 1PY 1.02270 26 1PZ 1.11569 27 12 H 1S 0.85616 28 13 H 1S 0.86254 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02280 32 1PZ 1.11577 33 15 H 1S 0.86256 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268333 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850803 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153992 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862499 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268521 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865319 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280230 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856159 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862542 0.000000 0.000000 0.000000 14 C 0.000000 4.280447 0.000000 0.000000 15 H 0.000000 0.000000 0.862563 0.000000 16 H 0.000000 0.000000 0.000000 0.856127 Mulliken charges: 1 1 C -0.268333 2 H 0.149197 3 H 0.134642 4 C -0.153992 5 H 0.137497 6 C -0.153826 7 H 0.137501 8 C -0.268521 9 H 0.149224 10 H 0.134681 11 C -0.280230 12 H 0.143841 13 H 0.137458 14 C -0.280447 15 H 0.137437 16 H 0.143873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015506 4 C -0.016495 6 C -0.016326 8 C 0.015383 11 C 0.001069 14 C 0.000863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= -0.0002 Z= 0.1478 Tot= 0.5513 N-N= 1.440457193823D+02 E-N=-2.461415985577D+02 KE=-2.102699474055D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057643 -1.075188 2 O -0.952657 -0.971428 3 O -0.926232 -0.941269 4 O -0.805965 -0.818320 5 O -0.751835 -0.777570 6 O -0.656495 -0.680198 7 O -0.619255 -0.613080 8 O -0.588241 -0.586480 9 O -0.530476 -0.499583 10 O -0.512352 -0.489816 11 O -0.501765 -0.505170 12 O -0.462277 -0.453822 13 O -0.461037 -0.480569 14 O -0.440216 -0.447711 15 O -0.429239 -0.457713 16 O -0.327549 -0.360850 17 O -0.325328 -0.354730 18 V 0.017309 -0.260079 19 V 0.030682 -0.254559 20 V 0.098257 -0.218330 21 V 0.184947 -0.168053 22 V 0.193660 -0.188155 23 V 0.209716 -0.151709 24 V 0.210094 -0.237067 25 V 0.216293 -0.211579 26 V 0.218227 -0.178865 27 V 0.224914 -0.243728 28 V 0.229012 -0.244547 29 V 0.234959 -0.245861 30 V 0.238251 -0.189011 31 V 0.239727 -0.207075 32 V 0.244456 -0.201746 33 V 0.244622 -0.228605 34 V 0.249268 -0.209634 Total kinetic energy from orbitals=-2.102699474055D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C6H10|RS7913|17-Oct-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.4577694523,-1 .3601057097,0.3267099383|H,-0.9490266155,-0.4798168273,-0.053879014|H, -0.8006992019,-2.2081052748,0.4671988382|C,-2.8185058209,-1.5337892825 ,0.1783432911|H,-3.2493608411,-2.5340717673,0.2131170169|C,-3.69323569 39,-0.426736318,0.1999075646|H,-4.7652570395,-0.6155118638,0.250316110 2|C,-3.2063273838,0.85304237,0.3692787408|H,-2.2390476041,1.152851243, -0.0217674126|H,-3.8758366844,1.6850233716,0.5427143803|C,-1.413127651 7,-0.4454265232,2.2323026978|H,-1.6998326914,-1.3838911928,2.691421090 2|H,-0.3435633606,-0.3082975241,2.1332896958|C,-2.2687051788,0.6393368 157,2.2535371486|H,-1.888132549,1.6496023467,2.170558795|H,-3.23941911 11,0.5681270064,2.7291803488||Version=EM64W-G09RevD.01|State=1-A|HF=0. 1128603|RMSD=2.492e-009|RMSF=2.207e-005|Dipole=0.1422244,0.1092876,0.1 219516|PG=C01 [X(C6H10)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 12 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 13:35:24 2017. 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4577694523,-1.3601057097,0.3267099383 H,0,-0.9490266155,-0.4798168273,-0.053879014 H,0,-0.8006992019,-2.2081052748,0.4671988382 C,0,-2.8185058209,-1.5337892825,0.1783432911 H,0,-3.2493608411,-2.5340717673,0.2131170169 C,0,-3.6932356939,-0.426736318,0.1999075646 H,0,-4.7652570395,-0.6155118638,0.2503161102 C,0,-3.2063273838,0.85304237,0.3692787408 H,0,-2.2390476041,1.152851243,-0.0217674126 H,0,-3.8758366844,1.6850233716,0.5427143803 C,0,-1.4131276517,-0.4454265232,2.2323026978 H,0,-1.6998326914,-1.3838911928,2.6914210902 H,0,-0.3435633606,-0.3082975241,2.1332896958 C,0,-2.2687051788,0.6393368157,2.2535371486 H,0,-1.888132549,1.6496023467,2.170558795 H,0,-3.2394191111,0.5681270064,2.7291803488 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.3772 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3331 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.2759 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3797 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(9,14) 2.3327 calculate D2E/DX2 analytically ! ! R14 R(9,15) 2.2751 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3572 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.771 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 113.8638 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9461 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 85.689 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 90.3027 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 64.8624 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 81.3077 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.1362 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.7266 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 118.3319 calculate D2E/DX2 analytically ! ! A12 A(4,6,7) 118.3361 calculate D2E/DX2 analytically ! ! A13 A(4,6,8) 120.7187 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 120.1456 calculate D2E/DX2 analytically ! ! A15 A(6,8,9) 121.7633 calculate D2E/DX2 analytically ! ! A16 A(6,8,10) 120.9701 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3762 calculate D2E/DX2 analytically ! ! A18 A(8,9,14) 64.9452 calculate D2E/DX2 analytically ! ! A19 A(8,9,15) 81.409 calculate D2E/DX2 analytically ! ! A20 A(2,11,12) 117.0741 calculate D2E/DX2 analytically ! ! A21 A(2,11,14) 98.6157 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.1947 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6429 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9035 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 62.795 calculate D2E/DX2 analytically ! ! A26 A(9,14,11) 98.6247 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 117.0079 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9104 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6628 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2004 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) -102.0521 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,13) -79.3724 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) 100.0804 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,13) 122.7602 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,11) -6.226 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,13) 16.4538 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) 156.9338 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -33.5129 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,5) 0.7174 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) 170.2707 calculate D2E/DX2 analytically ! ! D11 D(12,1,4,5) -84.4365 calculate D2E/DX2 analytically ! ! D12 D(12,1,4,6) 85.1168 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,11) 13.7525 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,11) 127.4186 calculate D2E/DX2 analytically ! ! D15 D(4,1,12,11) -111.5639 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,12) 14.1467 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,14) -116.8786 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,7) -169.748 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,8) 0.0266 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,7) -0.0102 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,8) 169.7644 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,9) 33.418 calculate D2E/DX2 analytically ! ! D23 D(4,6,8,10) -170.2589 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,9) -156.9919 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,10) -0.6688 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,14) -100.018 calculate D2E/DX2 analytically ! ! D27 D(6,8,9,15) -122.6765 calculate D2E/DX2 analytically ! ! D28 D(10,8,9,14) 102.0135 calculate D2E/DX2 analytically ! ! D29 D(10,8,9,15) 79.355 calculate D2E/DX2 analytically ! ! D30 D(8,9,14,11) 116.8093 calculate D2E/DX2 analytically ! ! D31 D(8,9,14,16) -14.2064 calculate D2E/DX2 analytically ! ! D32 D(2,11,12,1) -6.5236 calculate D2E/DX2 analytically ! ! D33 D(13,11,12,1) -89.6162 calculate D2E/DX2 analytically ! ! D34 D(14,11,12,1) 113.3681 calculate D2E/DX2 analytically ! ! D35 D(2,11,14,9) 0.0439 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,15) -75.7913 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,16) 128.6446 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,9) -128.6244 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5404 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0237 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,9) 75.9018 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0666 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.4974 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 -1.457769 -1.360106 0.326710 2 1 0 -0.949027 -0.479817 -0.053879 3 1 0 -0.800699 -2.208105 0.467199 4 6 0 -2.818506 -1.533789 0.178343 5 1 0 -3.249361 -2.534072 0.213117 6 6 0 -3.693236 -0.426736 0.199908 7 1 0 -4.765257 -0.615512 0.250316 8 6 0 -3.206327 0.853042 0.369279 9 1 0 -2.239048 1.152851 -0.021767 10 1 0 -3.875837 1.685023 0.542714 11 6 0 -1.413128 -0.445427 2.232303 12 1 0 -1.699833 -1.383891 2.691421 13 1 0 -0.343563 -0.308298 2.133290 14 6 0 -2.268705 0.639337 2.253537 15 1 0 -1.888133 1.649602 2.170559 16 1 0 -3.239419 0.568127 2.729180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085622 0.000000 3 H 1.081934 1.811216 0.000000 4 C 1.379776 2.158643 2.147017 0.000000 5 H 2.144971 3.095608 2.483295 1.089684 0.000000 6 C 2.425813 2.756430 3.407563 1.411093 2.153616 7 H 3.391125 3.830739 4.277980 2.153661 2.445444 8 C 2.820867 2.655369 3.894517 2.425660 3.390985 9 H 2.654578 2.081055 3.688355 2.755695 3.830053 10 H 3.894421 3.688994 4.961716 3.407561 4.278069 11 C 2.114217 2.333066 2.568598 2.716316 3.436757 12 H 2.377187 2.986257 2.536717 2.754897 3.141010 13 H 2.368858 2.275898 2.567898 3.383635 4.133376 14 C 2.892758 2.884133 3.667966 3.054699 3.898143 15 H 3.555747 3.219390 4.354980 3.868914 4.815356 16 H 3.558682 3.753599 4.332595 3.331965 3.994285 6 7 8 9 10 6 C 0.000000 7 H 1.089682 0.000000 8 C 1.379710 2.145009 0.000000 9 H 2.158448 3.095621 1.085556 0.000000 10 H 2.147182 2.483753 1.081903 1.811332 0.000000 11 C 3.054484 3.897944 2.893518 2.884002 3.668578 12 H 3.331282 3.993273 3.558896 3.753293 4.332455 13 H 3.869406 4.815739 3.557508 3.220573 4.356629 14 C 2.717203 3.438068 2.115475 2.332721 2.569678 15 H 3.384235 4.134721 2.369969 2.275126 2.569455 16 H 2.755526 3.142284 2.377269 2.985022 2.536359 11 12 13 14 15 11 C 0.000000 12 H 1.083377 0.000000 13 H 1.082855 1.818758 0.000000 14 C 1.381729 2.146814 2.149102 0.000000 15 H 2.149090 3.083640 2.494084 1.082755 0.000000 16 H 2.146979 2.486388 3.083697 1.083325 1.818687 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 0.376379 -1.410979 0.509879 2 1 0 0.061927 -1.040586 1.480706 3 1 0 0.260779 -2.481205 0.401085 4 6 0 1.258498 -0.708177 -0.284927 5 1 0 1.843538 -1.226828 -1.043965 6 6 0 1.261664 0.702913 -0.285293 7 1 0 1.849135 1.218609 -1.044464 8 6 0 0.383046 1.409880 0.509583 9 1 0 0.066350 1.040464 1.479979 10 1 0 0.271645 2.480499 0.400592 11 6 0 -1.457569 -0.688014 -0.254235 12 1 0 -1.294832 -1.240135 -1.172050 13 1 0 -1.986557 -1.243579 0.510027 14 6 0 -1.455341 0.693713 -0.253747 15 1 0 -1.981558 1.250499 0.511395 16 1 0 -1.290484 1.246250 -1.170872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985869 3.8664265 2.4555833 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.711252732551 -2.666364224026 0.963532096211 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 H2 Shell 2 S 6 bf 5 - 5 0.117025820811 -1.966423387602 2.798129494383 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 H3 Shell 3 S 6 bf 6 - 6 0.492800768555 -4.688797003239 0.757941263470 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 C4 Shell 4 SP 6 bf 7 - 10 2.378216356245 -1.338260087195 -0.538433638759 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.483781084060 -2.318369540287 -1.972808527400 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 C6 Shell 6 SP 6 bf 12 - 15 2.384198845621 1.328312550953 -0.539124778572 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 16 - 16 3.494358860692 2.302838001103 -1.973750957602 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 C8 Shell 8 SP 6 bf 17 - 20 0.723851931951 2.664287190429 0.962973152572 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.125383803781 1.966191699264 2.796755561783 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 22 - 22 0.513334897617 4.687464497822 0.757009115197 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 C11 Shell 11 SP 6 bf 23 - 26 -2.754407156942 -1.300158824568 -0.480434499402 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.446877159350 -2.343514730537 -2.214854261544 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 28 - 28 -3.754047900984 -2.350024273101 0.963810920310 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 C14 Shell 14 SP 6 bf 29 - 32 -2.750195692558 1.310927206867 -0.479512565245 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 H15 Shell 15 S 6 bf 33 - 33 -3.744601109652 2.363101213189 0.966396130116 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 -2.438661166733 2.355070648620 -2.212627339549 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 144.0457193823 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: "\\icnas3.cc.ic.ac.uk\rs7913\RS Transition Structures\Exercise 1\Butadiene Ethylene 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=895192. 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) = 0.112860263648 A.U. after 2 cycles NFock= 1 Conv=0.16D-09 -V/T= 1.0054 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=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.44D-04 Max=8.92D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.80D-08 Max=5.62D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.23D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05764 -0.95266 -0.92623 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50176 -0.46228 -0.46104 -0.44022 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03068 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20972 0.21009 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05764 -0.95266 -0.92623 -0.80596 -0.75184 1 1 C 1S 0.34941 -0.08878 0.47067 0.36864 -0.04136 2 1PX 0.04170 -0.11789 0.05615 -0.05861 -0.16485 3 1PY 0.09834 -0.03954 -0.01124 -0.08484 -0.02276 4 1PZ -0.05789 0.03538 -0.05759 0.12104 0.05056 5 2 H 1S 0.16149 -0.00757 0.17524 0.23626 0.03384 6 3 H 1S 0.12149 -0.01607 0.22684 0.21650 0.00734 7 4 C 1S 0.42085 -0.30369 0.28807 -0.26964 -0.18314 8 1PX -0.08903 -0.01613 -0.08355 -0.15033 -0.01576 9 1PY 0.06869 -0.06960 -0.20446 -0.20358 0.12112 10 1PZ 0.05896 -0.01152 0.06472 0.17743 -0.00880 11 5 H 1S 0.13877 -0.12349 0.13529 -0.18308 -0.11903 12 6 C 1S 0.42079 -0.30428 -0.28763 -0.26952 0.18314 13 1PX -0.08928 -0.01563 0.08264 -0.14944 0.01633 14 1PY -0.06832 0.06925 -0.20489 0.20441 0.12110 15 1PZ 0.05902 -0.01170 -0.06470 0.17737 0.00862 16 7 H 1S 0.13873 -0.12376 -0.13507 -0.18302 0.11910 17 8 C 1S 0.34926 -0.08984 -0.47050 0.36879 0.04132 18 1PX 0.04125 -0.11771 -0.05592 -0.05828 0.16463 19 1PY -0.09858 0.04009 -0.01093 0.08510 -0.02338 20 1PZ -0.05784 0.03556 0.05757 0.12094 -0.05080 21 9 H 1S 0.16150 -0.00792 -0.17524 0.23628 -0.03408 22 10 H 1S 0.12139 -0.01654 -0.22674 0.21658 -0.00731 23 11 C 1S 0.27708 0.50631 0.11874 -0.12792 0.40902 24 1PX 0.04605 -0.04461 0.03275 0.05722 -0.03750 25 1PY 0.06273 0.14403 -0.08542 -0.08330 -0.27836 26 1PZ 0.01258 -0.00505 0.01094 0.06219 -0.00335 27 12 H 1S 0.11895 0.19671 0.08182 -0.05939 0.27195 28 13 H 1S 0.11321 0.21076 0.07908 -0.01900 0.28971 29 14 C 1S 0.27696 0.50610 -0.11991 -0.12803 -0.40902 30 1PX 0.04581 -0.04508 -0.03288 0.05750 0.03640 31 1PY -0.06297 -0.14402 -0.08489 0.08298 -0.27856 32 1PZ 0.01251 -0.00515 -0.01089 0.06215 0.00305 33 15 H 1S 0.11316 0.21062 -0.07953 -0.01908 -0.28975 34 16 H 1S 0.11889 0.19655 -0.08232 -0.05937 -0.27199 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58824 -0.53048 -0.51235 1 1 C 1S 0.23978 -0.06006 -0.00937 -0.00419 -0.02890 2 1PX -0.15012 -0.01478 -0.08329 -0.24099 0.00957 3 1PY -0.11887 0.34625 -0.09845 -0.04773 0.04772 4 1PZ 0.25319 0.15527 0.15877 0.30681 -0.14837 5 2 H 1S 0.24405 0.14797 0.10456 0.23685 -0.10591 6 3 H 1S 0.18738 -0.26312 0.05758 0.03529 -0.03296 7 4 C 1S -0.28058 -0.00132 0.02517 -0.01995 0.01958 8 1PX -0.06996 -0.12965 0.20780 0.18701 -0.13985 9 1PY 0.16683 0.29752 0.03753 0.28573 0.05547 10 1PZ 0.11736 0.23164 -0.13235 -0.16013 0.07028 11 5 H 1S -0.25955 -0.24393 0.13841 0.04713 -0.10189 12 6 C 1S 0.28065 -0.00140 0.02490 -0.01988 0.01998 13 1PX 0.07092 -0.13099 0.20747 0.18570 -0.14073 14 1PY 0.16643 -0.29688 -0.03868 -0.28661 -0.05480 15 1PZ -0.11743 0.23181 -0.13213 -0.16009 0.07137 16 7 H 1S 0.25964 -0.24399 0.13807 0.04722 -0.10247 17 8 C 1S -0.23981 -0.06007 -0.00904 -0.00423 -0.02866 18 1PX 0.14968 -0.01624 -0.08285 -0.24084 0.00991 19 1PY -0.11958 -0.34620 0.09892 0.04872 -0.05049 20 1PZ -0.25293 0.15541 0.15903 0.30677 -0.14745 21 9 H 1S -0.24386 0.14810 0.10484 0.23682 -0.10469 22 10 H 1S -0.18747 -0.26313 0.05778 0.03527 -0.03492 23 11 C 1S -0.14374 -0.01024 -0.00297 -0.02070 -0.02214 24 1PX 0.03189 0.00581 -0.20043 0.10949 -0.11666 25 1PY 0.09353 0.09556 -0.04452 -0.19098 -0.56118 26 1PZ 0.05003 0.13620 0.42609 -0.22200 0.02957 27 12 H 1S -0.12485 -0.11898 -0.24204 0.19873 0.17009 28 13 H 1S -0.07747 0.02114 0.28220 -0.07443 0.25515 29 14 C 1S 0.14375 -0.01047 -0.00311 -0.02078 -0.02202 30 1PX -0.03173 0.00551 -0.20012 0.11025 -0.11474 31 1PY 0.09373 -0.09581 0.04476 0.19075 0.56157 32 1PZ -0.04938 0.13621 0.42623 -0.22203 0.03029 33 15 H 1S 0.07779 0.02108 0.28212 -0.07462 0.25532 34 16 H 1S 0.12454 -0.11919 -0.24215 0.19881 0.17001 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46228 -0.46104 -0.44022 -0.42924 1 1 C 1S 0.05065 -0.00803 0.05256 -0.00576 -0.01051 2 1PX 0.08841 0.31108 0.11928 -0.07383 -0.10591 3 1PY 0.48465 0.04599 -0.01049 0.33015 0.05695 4 1PZ 0.11720 0.23168 -0.29057 0.03777 0.23659 5 2 H 1S 0.18639 0.09497 -0.19863 0.15877 0.18440 6 3 H 1S -0.34743 -0.08597 0.05202 -0.26982 -0.06243 7 4 C 1S 0.06376 0.02432 -0.06525 -0.04690 0.02027 8 1PX -0.14322 0.28876 -0.24600 -0.04285 0.14702 9 1PY 0.00467 -0.18582 0.02223 -0.38704 0.00526 10 1PZ 0.20147 0.27256 0.21140 -0.19870 -0.13759 11 5 H 1S -0.12724 0.05932 -0.27138 0.22288 0.16176 12 6 C 1S -0.06357 0.02181 0.06591 -0.04703 -0.02028 13 1PX 0.14229 0.28058 0.25638 -0.04172 -0.14714 14 1PY 0.00343 0.18367 0.02852 0.38710 0.00554 15 1PZ -0.20119 0.27971 -0.20204 -0.19821 0.13751 16 7 H 1S 0.12662 0.04957 0.27391 0.22212 -0.16196 17 8 C 1S -0.05078 -0.00601 -0.05280 -0.00568 0.01051 18 1PX -0.08636 0.31462 -0.10827 -0.07478 0.10605 19 1PY 0.48476 -0.04682 -0.01226 -0.32961 0.05679 20 1PZ -0.11812 0.22078 0.29888 0.03707 -0.23668 21 9 H 1S -0.18702 0.08751 0.20232 0.15828 -0.18446 22 10 H 1S 0.34728 -0.08394 -0.05557 -0.26954 0.06267 23 11 C 1S 0.02227 0.01003 0.00126 -0.00351 -0.00034 24 1PX -0.00057 -0.30540 0.11405 0.16821 0.15878 25 1PY -0.00509 -0.03359 -0.00261 -0.10886 0.00075 26 1PZ 0.04563 -0.18502 -0.27293 0.04951 -0.37580 27 12 H 1S -0.02406 0.08834 0.20132 0.03113 0.27955 28 13 H 1S 0.03567 0.02866 -0.20490 0.00894 -0.28244 29 14 C 1S -0.02239 0.01006 -0.00092 -0.00363 0.00033 30 1PX -0.00007 -0.30082 -0.12421 0.16871 -0.15847 31 1PY -0.00195 0.03478 -0.00103 0.10823 0.00118 32 1PZ -0.04530 -0.19418 0.26637 0.04912 0.37587 33 15 H 1S -0.03421 0.02127 0.20575 0.00866 0.28247 34 16 H 1S 0.02493 0.09508 -0.19803 0.03143 -0.27943 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01731 0.03068 0.09826 1 1 C 1S 0.05594 -0.04661 -0.08129 -0.01863 -0.04937 2 1PX -0.46591 0.05241 0.47954 -0.02767 0.34807 3 1PY 0.15941 -0.04427 -0.14557 -0.00714 -0.09897 4 1PZ -0.26562 -0.03266 0.28359 -0.01994 0.17998 5 2 H 1S 0.00299 -0.09724 0.01248 -0.07273 0.01738 6 3 H 1S -0.04096 0.01024 0.00715 -0.00184 -0.02125 7 4 C 1S 0.00071 0.00636 -0.00434 0.01674 -0.05370 8 1PX -0.19360 0.34921 -0.23054 0.34239 -0.30373 9 1PY 0.03486 -0.02379 0.04785 -0.00973 0.00356 10 1PZ -0.24290 0.30580 -0.21049 0.29132 -0.29863 11 5 H 1S 0.05345 -0.00863 -0.03349 -0.01114 0.00096 12 6 C 1S -0.00029 0.00631 -0.00415 -0.01674 0.05359 13 1PX 0.21943 0.33381 -0.22740 -0.34479 0.30376 14 1PY 0.03557 0.01976 -0.04682 -0.00875 0.00221 15 1PZ 0.26506 0.28687 -0.20763 -0.29349 0.29847 16 7 H 1S -0.05394 -0.00468 -0.03361 0.01076 -0.00101 17 8 C 1S -0.05900 -0.04230 -0.08125 0.01776 0.04911 18 1PX 0.46956 0.01807 0.48017 0.03289 -0.34791 19 1PY 0.16031 0.03234 0.14367 -0.00568 -0.09735 20 1PZ 0.26276 -0.05226 0.28363 0.02317 -0.17980 21 9 H 1S -0.01026 -0.09672 0.01159 0.07276 -0.01730 22 10 H 1S 0.04157 0.00727 0.00706 0.00184 0.02127 23 11 C 1S -0.02276 0.07612 0.04499 0.07047 0.05860 24 1PX 0.23528 0.46862 0.21106 0.48813 0.34848 25 1PY 0.01854 -0.10167 -0.04216 -0.07149 -0.05702 26 1PZ 0.11570 0.18174 0.08975 0.19760 0.14665 27 12 H 1S -0.07476 0.02623 0.04289 -0.03106 -0.00191 28 13 H 1S -0.05185 0.01204 0.04886 -0.04289 0.00080 29 14 C 1S 0.02835 0.07402 0.04567 -0.06975 -0.05835 30 1PX -0.20008 0.48544 0.21694 -0.48626 -0.34835 31 1PY 0.02678 0.09817 0.04213 -0.06908 -0.05555 32 1PZ -0.10213 0.18974 0.09192 -0.19659 -0.14635 33 15 H 1S 0.05236 0.00812 0.04821 0.04324 -0.00077 34 16 H 1S 0.07652 0.02078 0.04259 0.03150 0.00198 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20972 0.21009 0.21629 1 1 C 1S 0.03956 -0.14403 -0.02905 -0.01894 0.14578 2 1PX 0.13055 -0.22036 -0.00094 -0.00929 0.11033 3 1PY 0.22582 -0.08875 0.00253 -0.03992 0.40419 4 1PZ -0.02704 0.31204 -0.00542 -0.01835 0.08003 5 2 H 1S -0.07522 -0.20602 0.01919 0.03882 -0.28653 6 3 H 1S 0.24708 0.04571 0.02706 -0.02799 0.29830 7 4 C 1S 0.14332 0.07225 -0.00650 0.02409 -0.24283 8 1PX 0.05842 -0.29693 0.00665 -0.00113 0.07273 9 1PY 0.56915 -0.06134 -0.03684 -0.01752 0.15011 10 1PZ -0.04750 0.29523 0.00624 0.00461 -0.06979 11 5 H 1S 0.11080 0.31086 -0.01437 -0.02095 0.16645 12 6 C 1S -0.14352 0.07187 0.00590 0.02402 -0.24119 13 1PX -0.05562 -0.29635 -0.00661 -0.00117 0.07191 14 1PY 0.56930 0.06316 -0.03720 0.01690 -0.15135 15 1PZ 0.04707 0.29519 -0.00645 0.00450 -0.06977 16 7 H 1S -0.11086 0.31082 0.01471 -0.02056 0.16560 17 8 C 1S -0.03949 -0.14391 0.02944 -0.01829 0.14505 18 1PX -0.12932 -0.21989 0.00122 -0.00905 0.10835 19 1PY 0.22606 0.08976 0.00136 0.03992 -0.40387 20 1PZ 0.02687 0.31175 0.00565 -0.01821 0.07967 21 9 H 1S 0.07527 -0.20584 -0.02000 0.03829 -0.28554 22 10 H 1S -0.24683 0.04550 -0.02616 -0.02843 0.29812 23 11 C 1S 0.01086 0.00310 0.20519 -0.02329 0.01617 24 1PX 0.00025 0.01148 0.06773 0.17313 0.00035 25 1PY 0.02359 -0.00176 0.62725 0.02661 -0.01645 26 1PZ 0.00047 -0.00453 0.02981 -0.39922 -0.04770 27 12 H 1S 0.00328 -0.00742 0.17003 -0.36438 -0.06341 28 13 H 1S 0.00910 0.00544 0.16203 0.41415 0.02779 29 14 C 1S -0.01090 0.00308 -0.20505 -0.02650 0.01627 30 1PX -0.00018 0.01137 -0.06855 0.17132 0.00058 31 1PY 0.02358 0.00196 0.62766 -0.01596 0.01598 32 1PZ -0.00049 -0.00456 -0.02229 -0.39933 -0.04758 33 15 H 1S -0.00903 0.00535 -0.16894 0.41061 0.02799 34 16 H 1S -0.00328 -0.00754 -0.16338 -0.36714 -0.06319 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23496 0.23825 1 1 C 1S 0.21317 -0.16719 0.39969 0.00793 -0.18676 2 1PX 0.23197 0.01926 -0.04608 0.01085 0.05108 3 1PY 0.03802 -0.11508 -0.14286 -0.01513 0.36972 4 1PZ -0.34144 -0.15129 0.14489 0.01108 0.00845 5 2 H 1S 0.20165 0.31414 -0.32117 0.00332 0.02419 6 3 H 1S -0.14863 -0.00047 -0.38462 0.00035 0.43439 7 4 C 1S -0.35197 0.33986 -0.00567 0.07361 -0.15054 8 1PX 0.24860 0.13162 0.05853 0.04247 0.07807 9 1PY 0.03064 0.05535 0.03324 -0.00499 -0.28538 10 1PZ -0.17382 -0.15549 -0.08080 -0.07034 -0.10178 11 5 H 1S 0.04816 -0.39920 -0.05237 -0.11412 -0.11126 12 6 C 1S 0.35222 -0.34095 -0.00677 -0.07370 0.15242 13 1PX -0.24870 -0.13138 0.05809 -0.04269 -0.07905 14 1PY 0.03199 0.05534 -0.03306 -0.00482 -0.28355 15 1PZ 0.17422 0.15554 -0.08030 0.07049 0.10132 16 7 H 1S -0.04800 0.40029 -0.05134 0.11439 0.10898 17 8 C 1S -0.21331 0.16694 0.39965 -0.00849 0.18648 18 1PX -0.23203 -0.01932 -0.04566 -0.01070 -0.05047 19 1PY 0.03961 -0.11644 0.14249 -0.01515 0.36985 20 1PZ 0.34160 0.15089 0.14478 -0.01128 -0.00726 21 9 H 1S -0.20157 -0.31415 -0.32136 -0.00279 -0.02505 22 10 H 1S 0.14821 0.00193 -0.38423 0.00011 -0.43414 23 11 C 1S 0.00715 -0.08899 0.09918 0.47125 -0.02690 24 1PX -0.01917 0.03844 -0.02270 -0.13204 -0.00501 25 1PY 0.00767 -0.02391 -0.06763 0.03097 -0.04044 26 1PZ -0.00277 -0.01440 -0.01951 0.06199 0.02907 27 12 H 1S -0.00444 0.03601 -0.10329 -0.25369 0.01884 28 13 H 1S -0.00312 0.07155 -0.07823 -0.40796 -0.02318 29 14 C 1S -0.00704 0.08893 0.09907 -0.47036 0.02722 30 1PX 0.01917 -0.03853 -0.02227 0.13192 0.00484 31 1PY 0.00767 -0.02381 0.06809 0.03122 -0.04018 32 1PZ 0.00275 0.01458 -0.01954 -0.06261 -0.02913 33 15 H 1S 0.00304 -0.07161 -0.07814 0.40747 0.02288 34 16 H 1S 0.00429 -0.03583 -0.10351 0.25236 -0.01914 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24927 1 1 C 1S 0.09185 0.00147 0.10229 0.31123 2 1PX 0.12647 0.00459 -0.04611 -0.02302 3 1PY -0.14251 0.02434 0.01147 0.08942 4 1PZ -0.22874 0.01057 0.05710 0.17324 5 2 H 1S 0.17211 -0.01627 -0.12890 -0.38364 6 3 H 1S -0.19800 0.02413 -0.06188 -0.10410 7 4 C 1S -0.29880 -0.01260 0.01773 0.06272 8 1PX -0.06749 0.01037 0.03896 0.19775 9 1PY 0.24287 -0.02376 -0.01505 -0.05240 10 1PZ 0.12817 -0.01409 -0.02924 -0.26117 11 5 H 1S 0.39645 -0.01108 -0.05196 -0.28358 12 6 C 1S -0.29763 0.01267 0.01724 -0.06291 13 1PX -0.06866 -0.01034 0.03804 -0.19834 14 1PY -0.24403 -0.02366 0.01474 -0.05159 15 1PZ 0.12819 0.01401 -0.02796 0.26156 16 7 H 1S 0.39626 0.01091 -0.05045 0.28413 17 8 C 1S 0.09305 -0.00098 0.10099 -0.31205 18 1PX 0.12688 -0.00469 -0.04617 0.02389 19 1PY 0.14388 0.02444 -0.01107 0.08982 20 1PZ -0.22882 -0.01032 0.05656 -0.17382 21 9 H 1S 0.17195 0.01577 -0.12757 0.38488 22 10 H 1S -0.20041 -0.02457 -0.06134 0.10425 23 11 C 1S -0.04496 0.10698 -0.35896 -0.06417 24 1PX 0.00380 0.16412 0.05236 -0.01045 25 1PY 0.03304 0.00567 0.27269 0.01574 26 1PZ 0.00757 -0.45088 0.04849 -0.00111 27 12 H 1S 0.04552 -0.42550 0.37466 0.05613 28 13 H 1S 0.04063 0.27146 0.33049 0.05530 29 14 C 1S -0.04497 -0.10814 -0.35951 0.06542 30 1PX 0.00371 -0.16404 0.05218 0.01033 31 1PY -0.03321 0.00495 -0.27328 0.01667 32 1PZ 0.00731 0.45141 0.04647 0.00096 33 15 H 1S 0.04085 -0.27076 0.33244 -0.05650 34 16 H 1S 0.04547 0.42707 0.37384 -0.05743 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03128 0.98512 3 1PY -0.03040 -0.00271 1.08814 4 1PZ 0.03543 -0.02432 0.04799 1.07110 5 2 H 1S 0.55216 -0.24599 0.30691 0.70783 0.85080 6 3 H 1S 0.55283 -0.07432 -0.80662 -0.10562 -0.00634 7 4 C 1S 0.29852 0.33459 0.25543 -0.27034 0.00167 8 1PX -0.36470 0.19507 -0.34469 0.51691 0.02998 9 1PY -0.23799 -0.30710 -0.06513 0.17965 0.00600 10 1PZ 0.25168 0.62800 0.12645 0.07680 0.00069 11 5 H 1S -0.01270 -0.01421 -0.00698 0.02010 0.07759 12 6 C 1S -0.00276 -0.00243 -0.01311 -0.00889 -0.01651 13 1PX -0.00706 0.00220 -0.01871 -0.01476 -0.03877 14 1PY 0.00750 0.02569 0.01553 -0.00066 0.01716 15 1PZ -0.01579 -0.02080 -0.00110 -0.01485 -0.03439 16 7 H 1S 0.03981 0.05917 0.02656 -0.02002 0.00758 17 8 C 1S -0.03373 0.04123 -0.02951 0.01845 0.00452 18 1PX 0.04152 -0.22935 0.07279 -0.12805 -0.00092 19 1PY 0.02937 -0.07166 0.02694 -0.04428 -0.01638 20 1PZ 0.01855 -0.12788 0.04485 -0.11504 0.00239 21 9 H 1S 0.00453 -0.00081 0.01641 0.00244 0.04879 22 10 H 1S 0.01341 -0.01318 0.00997 -0.00218 0.00059 23 11 C 1S 0.01380 -0.10903 0.04853 -0.06674 0.00529 24 1PX 0.13459 -0.39916 0.14981 -0.22177 0.02219 25 1PY -0.01974 0.08659 -0.01780 0.05037 0.00132 26 1PZ 0.04815 -0.17381 0.05839 -0.09427 0.01230 27 12 H 1S 0.00665 -0.01384 0.00273 -0.01077 0.00108 28 13 H 1S -0.00042 -0.02495 0.00045 -0.01254 0.00604 29 14 C 1S -0.00426 -0.00868 -0.00407 -0.01253 -0.00851 30 1PX -0.03246 0.00855 -0.00736 -0.01818 -0.05389 31 1PY -0.00085 -0.02251 0.01024 -0.01452 -0.00724 32 1PZ -0.01400 0.00304 -0.00282 -0.00977 -0.01926 33 15 H 1S 0.00896 -0.03429 0.01421 -0.02075 0.00585 34 16 H 1S 0.00883 -0.03339 0.01348 -0.01841 0.00252 6 7 8 9 10 6 3 H 1S 0.86536 7 4 C 1S -0.01343 1.10056 8 1PX 0.01606 0.05273 1.00944 9 1PY 0.00246 -0.02911 -0.02696 0.99322 10 1PZ -0.00263 -0.03457 -0.00515 0.02307 1.05076 11 5 H 1S -0.01993 0.56717 0.42465 -0.38108 -0.56413 12 6 C 1S 0.04892 0.28490 0.01760 0.48753 0.03075 13 1PX 0.00293 0.01547 0.36973 0.01133 0.24232 14 1PY -0.06705 -0.48761 -0.01582 -0.64803 -0.01692 15 1PZ 0.00972 0.03103 0.24237 0.01623 0.31135 16 7 H 1S -0.01274 -0.01954 -0.00768 -0.01993 -0.00999 17 8 C 1S 0.01342 -0.00276 -0.00711 -0.00748 -0.01581 18 1PX -0.01327 -0.00238 0.00222 -0.02561 -0.02077 19 1PY -0.00993 0.01312 0.01879 0.01555 0.00118 20 1PZ -0.00218 -0.00891 -0.01478 0.00074 -0.01489 21 9 H 1S 0.00059 -0.01654 -0.03885 -0.01702 -0.03437 22 10 H 1S 0.00220 0.04892 0.00325 0.06705 0.00972 23 11 C 1S -0.00499 -0.00181 0.02102 -0.00433 0.02369 24 1PX -0.00256 -0.00219 -0.00780 -0.00042 -0.01329 25 1PY -0.00105 0.00068 -0.02386 0.00604 -0.02094 26 1PZ -0.00026 0.00572 0.00272 -0.00784 0.00326 27 12 H 1S 0.00617 0.00072 0.02823 -0.00434 0.02077 28 13 H 1S 0.00681 0.00802 0.03167 -0.00802 0.03359 29 14 C 1S 0.00905 -0.00624 0.03928 -0.00586 0.02945 30 1PX -0.00547 -0.01331 0.21639 -0.02366 0.17272 31 1PY -0.01367 -0.00009 0.02890 -0.00579 0.02430 32 1PZ -0.00215 -0.00548 0.08634 -0.01126 0.06746 33 15 H 1S -0.00197 0.00203 -0.00864 0.00214 -0.00718 34 16 H 1S -0.00233 0.00161 -0.00246 -0.00098 -0.00102 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01953 1.10054 13 1PX -0.00761 0.05279 1.00969 14 1PY 0.01995 0.02885 0.02688 0.99293 15 1PZ -0.01001 -0.03468 -0.00532 -0.02303 1.05066 16 7 H 1S -0.01511 0.56719 0.42641 0.37891 -0.56423 17 8 C 1S 0.03983 0.29858 -0.36337 0.23980 0.25188 18 1PX 0.05903 0.33326 0.19837 0.30607 0.62737 19 1PY -0.02682 -0.25697 0.34357 -0.06811 -0.12922 20 1PZ -0.02001 -0.27046 0.51628 -0.18204 0.07687 21 9 H 1S 0.00759 0.00167 0.02988 -0.00615 0.00066 22 10 H 1S -0.01275 -0.01344 0.01602 -0.00257 -0.00269 23 11 C 1S 0.00421 -0.00626 0.03936 0.00570 0.02948 24 1PX 0.02528 -0.01332 0.21589 0.02268 0.17223 25 1PY -0.00147 0.00015 -0.02975 -0.00576 -0.02495 26 1PZ 0.00862 -0.00550 0.08625 0.01090 0.06734 27 12 H 1S 0.00670 0.00161 -0.00248 0.00099 -0.00104 28 13 H 1S 0.00015 0.00204 -0.00866 -0.00210 -0.00719 29 14 C 1S 0.00346 -0.00182 0.02102 0.00424 0.02365 30 1PX 0.00331 -0.00221 -0.00762 0.00054 -0.01312 31 1PY 0.00006 -0.00069 0.02392 0.00593 0.02097 32 1PZ 0.00160 0.00570 0.00271 0.00783 0.00322 33 15 H 1S 0.00246 0.00799 0.03156 0.00786 0.03344 34 16 H 1S 0.00308 0.00072 0.02824 0.00423 0.02078 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12398 18 1PX -0.01416 -0.03109 0.98527 19 1PY 0.00706 0.03060 0.00315 1.08809 20 1PZ 0.02013 0.03547 -0.02447 -0.04788 1.07119 21 9 H 1S 0.07760 0.55217 -0.24767 -0.30598 0.70763 22 10 H 1S -0.01991 0.55292 -0.07106 0.80683 -0.10572 23 11 C 1S 0.00347 -0.00428 -0.00868 0.00409 -0.01255 24 1PX 0.00330 -0.03243 0.00879 0.00741 -0.01814 25 1PY -0.00007 0.00098 0.02250 0.01010 0.01459 26 1PZ 0.00161 -0.01397 0.00304 0.00282 -0.00981 27 12 H 1S 0.00308 0.00880 -0.03341 -0.01332 -0.01841 28 13 H 1S 0.00247 0.00897 -0.03449 -0.01412 -0.02083 29 14 C 1S 0.00420 0.01362 -0.10887 -0.04792 -0.06656 30 1PX 0.02530 0.13431 -0.40012 -0.14814 -0.22192 31 1PY 0.00137 0.01911 -0.08497 -0.01686 -0.04942 32 1PZ 0.00859 0.04791 -0.17378 -0.05750 -0.09422 33 15 H 1S 0.00014 -0.00045 -0.02485 -0.00034 -0.01253 34 16 H 1S 0.00670 0.00669 -0.01396 -0.00269 -0.01084 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00636 0.86532 23 11 C 1S -0.00850 0.00902 1.11900 24 1PX -0.05376 -0.00538 -0.01118 1.02285 25 1PY 0.00745 0.01365 -0.05836 0.00969 1.02270 26 1PZ -0.01923 -0.00212 -0.00608 -0.03905 0.00820 27 12 H 1S 0.00253 -0.00232 0.55440 0.14373 -0.39645 28 13 H 1S 0.00585 -0.00198 0.55471 -0.38482 -0.39819 29 14 C 1S 0.00534 -0.00497 0.30561 0.07467 0.49423 30 1PX 0.02230 -0.00257 0.07330 0.66178 -0.05411 31 1PY -0.00137 0.00106 -0.49444 0.04947 -0.64638 32 1PZ 0.01241 -0.00023 0.03015 0.22475 -0.02083 33 15 H 1S 0.00614 0.00681 -0.00971 -0.01898 -0.01498 34 16 H 1S 0.00101 0.00621 -0.00746 -0.01684 -0.01201 26 27 28 29 30 26 1PZ 1.11569 27 12 H 1S -0.69532 0.85616 28 13 H 1S 0.59482 -0.01058 0.86254 29 14 C 1S 0.03044 -0.00744 -0.00972 1.11901 30 1PX 0.22491 -0.01684 -0.01906 -0.01103 1.02287 31 1PY 0.01937 0.01204 0.01504 0.05839 -0.00959 32 1PZ 0.19361 0.00265 -0.01898 -0.00606 -0.03899 33 15 H 1S -0.01896 0.07694 -0.02606 0.55475 -0.38292 34 16 H 1S 0.00265 -0.02617 0.07692 0.55447 0.14519 31 32 33 34 31 1PY 1.02280 32 1PZ -0.00810 1.11577 33 15 H 1S 0.39906 0.59546 0.86256 34 16 H 1S 0.39662 -0.69486 -0.01057 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98512 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07110 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 3 H 1S 0.86536 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00944 9 1PY 0.00000 0.00000 0.00000 0.99322 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05076 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10054 13 1PX 0.00000 0.00000 1.00969 14 1PY 0.00000 0.00000 0.00000 0.99293 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05066 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98527 19 1PY 0.00000 0.00000 0.00000 1.08809 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07119 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86532 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02285 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02270 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PZ 1.11569 27 12 H 1S 0.00000 0.85616 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PY 1.02280 32 1PZ 0.00000 1.11577 33 15 H 1S 0.00000 0.00000 0.86256 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98512 3 1PY 1.08814 4 1PZ 1.07110 5 2 H 1S 0.85080 6 3 H 1S 0.86536 7 4 C 1S 1.10056 8 1PX 1.00944 9 1PY 0.99322 10 1PZ 1.05076 11 5 H 1S 0.86250 12 6 C 1S 1.10054 13 1PX 1.00969 14 1PY 0.99293 15 1PZ 1.05066 16 7 H 1S 0.86250 17 8 C 1S 1.12398 18 1PX 0.98527 19 1PY 1.08809 20 1PZ 1.07119 21 9 H 1S 0.85078 22 10 H 1S 0.86532 23 11 C 1S 1.11900 24 1PX 1.02285 25 1PY 1.02270 26 1PZ 1.11569 27 12 H 1S 0.85616 28 13 H 1S 0.86254 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02280 32 1PZ 1.11577 33 15 H 1S 0.86256 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268333 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850803 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153992 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153826 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862499 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268521 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850776 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865319 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280230 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856159 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862542 0.000000 0.000000 0.000000 14 C 0.000000 4.280447 0.000000 0.000000 15 H 0.000000 0.000000 0.862563 0.000000 16 H 0.000000 0.000000 0.000000 0.856127 Mulliken charges: 1 1 C -0.268333 2 H 0.149197 3 H 0.134642 4 C -0.153992 5 H 0.137497 6 C -0.153826 7 H 0.137501 8 C -0.268521 9 H 0.149224 10 H 0.134681 11 C -0.280230 12 H 0.143841 13 H 0.137458 14 C -0.280447 15 H 0.137437 16 H 0.143873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015506 4 C -0.016495 6 C -0.016326 8 C 0.015383 11 C 0.001069 14 C 0.000863 APT charges: 1 1 C -0.219517 2 H 0.122226 3 H 0.154957 4 C -0.194719 5 H 0.154291 6 C -0.194069 7 H 0.154226 8 C -0.219955 9 H 0.122246 10 H 0.154948 11 C -0.303634 12 H 0.135656 13 H 0.150731 14 C -0.303901 15 H 0.150692 16 H 0.135747 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057666 4 C -0.040428 6 C -0.039843 8 C 0.057239 11 C -0.017248 14 C -0.017462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5311 Y= -0.0002 Z= 0.1478 Tot= 0.5513 N-N= 1.440457193823D+02 E-N=-2.461415985559D+02 KE=-2.102699474097D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057643 -1.075188 2 O -0.952657 -0.971428 3 O -0.926232 -0.941269 4 O -0.805965 -0.818320 5 O -0.751835 -0.777570 6 O -0.656495 -0.680198 7 O -0.619255 -0.613080 8 O -0.588241 -0.586480 9 O -0.530476 -0.499583 10 O -0.512352 -0.489816 11 O -0.501765 -0.505170 12 O -0.462277 -0.453822 13 O -0.461037 -0.480569 14 O -0.440216 -0.447711 15 O -0.429239 -0.457713 16 O -0.327549 -0.360850 17 O -0.325328 -0.354730 18 V 0.017309 -0.260079 19 V 0.030682 -0.254559 20 V 0.098257 -0.218330 21 V 0.184947 -0.168053 22 V 0.193660 -0.188155 23 V 0.209716 -0.151709 24 V 0.210094 -0.237067 25 V 0.216293 -0.211579 26 V 0.218227 -0.178865 27 V 0.224914 -0.243728 28 V 0.229012 -0.244547 29 V 0.234959 -0.245861 30 V 0.238251 -0.189011 31 V 0.239727 -0.207075 32 V 0.244456 -0.201746 33 V 0.244622 -0.228605 34 V 0.249268 -0.209634 Total kinetic energy from orbitals=-2.102699474097D+01 Exact polarizability: 62.746 0.007 67.165 -6.722 0.019 33.561 Approx polarizability: 52.460 0.005 60.158 -7.650 0.021 24.974 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 --- -948.2534 -3.4133 -1.4712 -0.1170 -0.0062 1.8973 Low frequencies --- 5.3405 145.1232 200.5122 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5156824 4.9027981 3.6314527 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 -- -948.2534 145.1232 200.5122 Red. masses -- 6.8329 2.0459 4.7238 Frc consts -- 3.6199 0.0254 0.1119 IR Inten -- 15.7548 0.5789 2.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.11 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.14 -0.10 9 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 10 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 11 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.01 0.21 -0.09 12 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 13 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 14 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 15 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 16 1 0.19 0.05 0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 4 5 6 A A A Frequencies -- 272.3189 354.9919 406.7970 Red. masses -- 2.6565 2.7494 2.0291 Frc consts -- 0.1161 0.2041 0.1978 IR Inten -- 0.4127 0.6338 1.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.13 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.10 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 0.12 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 12 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 13 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 15 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 16 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 7 8 9 A A A Frequencies -- 467.4673 592.3982 661.9710 Red. masses -- 3.6325 2.3567 1.0869 Frc consts -- 0.4677 0.4873 0.2806 IR Inten -- 3.5633 3.2320 5.9887 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.04 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.07 -0.08 13 1 -0.29 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.07 0.29 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 16 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 10 11 12 A A A Frequencies -- 712.8768 796.7602 863.1383 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7800 0.0026 9.0614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.03 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 -0.01 11 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 13 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.21 0.42 0.16 14 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 15 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.22 -0.42 0.16 16 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.05 0.42 0.26 13 14 15 A A A Frequencies -- 898.0136 924.2088 927.0825 Red. masses -- 1.2694 1.1337 1.0662 Frc consts -- 0.6031 0.5706 0.5399 IR Inten -- 8.8892 26.7762 0.8793 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.05 -0.01 -0.02 3 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 0.02 -0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 0.02 0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 10 1 0.32 0.02 -0.06 0.45 0.03 0.02 -0.01 0.00 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.23 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.03 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 16 1 -0.24 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.02 -0.13 16 17 18 A A A Frequencies -- 954.7472 973.5510 1035.6610 Red. masses -- 1.3241 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4515 2.0712 0.7608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 2 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 1 -0.10 0.11 -0.17 0.48 -0.04 0.42 0.03 0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.07 -0.27 11 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.11 0.00 -0.02 0.01 0.28 0.05 0.16 16 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8508 1092.2557 1092.7668 Red. masses -- 1.4827 1.2294 1.3127 Frc consts -- 0.9592 0.8641 0.9236 IR Inten -- 10.1526 95.4821 18.0416 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 -0.03 0.00 -0.03 0.08 -0.04 0.05 2 1 -0.15 -0.31 0.10 0.19 0.00 0.05 -0.43 0.15 -0.18 3 1 0.39 0.05 -0.28 0.12 -0.02 0.10 -0.40 0.04 -0.15 4 6 0.01 -0.06 -0.07 -0.01 0.02 0.02 -0.01 0.01 -0.01 5 1 0.04 -0.20 0.06 0.00 0.08 -0.02 0.00 0.05 -0.03 6 6 -0.01 -0.06 0.07 0.00 -0.01 0.02 0.01 0.02 -0.01 7 1 -0.04 -0.20 -0.06 0.00 -0.02 0.01 0.00 0.09 0.03 8 6 -0.01 0.10 -0.04 -0.08 -0.03 -0.06 -0.03 -0.02 -0.01 9 1 0.15 -0.31 -0.10 0.43 0.10 0.16 0.17 0.10 0.09 10 1 -0.39 0.05 0.28 0.35 0.05 0.17 0.19 0.01 0.03 11 6 0.03 0.00 0.01 -0.01 0.00 -0.01 0.10 -0.01 0.03 12 1 -0.20 0.04 -0.05 0.21 -0.07 0.07 -0.46 0.04 -0.11 13 1 -0.13 0.02 -0.08 0.19 -0.04 0.10 -0.36 0.11 -0.18 14 6 -0.03 0.00 -0.01 -0.07 -0.01 -0.03 -0.06 -0.01 -0.01 15 1 0.13 0.01 0.08 0.38 0.10 0.20 0.12 0.05 0.06 16 1 0.20 0.04 0.06 0.47 0.08 0.13 0.17 -0.02 0.02 22 23 24 A A A Frequencies -- 1132.4196 1176.4726 1247.8840 Red. masses -- 1.4927 1.2993 1.1549 Frc consts -- 1.1278 1.0596 1.0596 IR Inten -- 0.3242 3.2341 0.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 0.04 -0.02 -0.05 0.00 0.05 2 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 0.26 0.55 -0.22 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 0.01 0.01 0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 9 1 0.07 0.04 0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.03 0.00 0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.1070 1306.1513 1324.1834 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1854 0.3234 23.8761 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 3 1 0.16 0.01 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.19 -0.29 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 1 -0.18 0.30 0.16 0.00 0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 10 1 0.16 -0.02 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.02 -0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2467 1388.7250 1444.0985 Red. masses -- 1.1035 2.1692 3.9023 Frc consts -- 1.1471 2.4648 4.7947 IR Inten -- 9.6803 15.5365 1.3770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 3 1 0.26 -0.01 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 5 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 7 1 -0.05 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 9 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 10 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 13 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 15 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.06 0.12 31 32 33 A A A Frequencies -- 1606.0293 1609.8131 2704.6093 Red. masses -- 8.9515 7.0487 1.0872 Frc consts -- 13.6036 10.7624 4.6856 IR Inten -- 1.6044 0.1673 0.7371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 -0.01 -0.01 2 1 -0.11 0.14 0.02 -0.09 0.16 0.09 -0.05 0.05 0.14 3 1 -0.05 -0.10 0.04 0.02 -0.16 -0.09 0.01 0.09 0.00 4 6 0.14 0.35 -0.13 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 -0.01 0.02 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 6 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 8 6 -0.12 0.15 0.13 0.20 -0.19 -0.20 0.00 -0.01 0.01 9 1 -0.11 -0.13 0.01 0.09 0.16 -0.09 0.05 0.04 -0.13 10 1 -0.05 0.09 0.05 -0.02 -0.16 0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.01 0.06 -0.26 -0.39 13 1 0.11 -0.01 -0.18 0.05 -0.03 0.02 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.6537 2711.6855 2735.7344 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7088 4.7166 4.8806 IR Inten -- 26.4734 9.9791 86.9717 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 0.17 0.54 -0.16 0.15 0.47 -0.01 0.01 0.03 3 1 0.05 0.36 0.01 0.05 0.36 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.09 -0.13 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.18 -0.16 0.52 0.17 0.16 -0.50 -0.01 -0.01 0.03 10 1 0.05 -0.35 0.01 -0.05 0.37 -0.02 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 -0.01 -0.01 -0.01 0.07 0.10 -0.06 0.27 0.39 13 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 14 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.03 -0.04 -0.05 0.06 -0.07 -0.08 -0.24 0.29 0.34 16 1 0.00 0.02 -0.03 0.01 0.07 -0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0498 2758.4130 2762.5606 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7881 4.7202 4.7288 IR Inten -- 65.6758 90.7677 28.4443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 2 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.11 -0.13 -0.32 3 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 4 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.02 -0.03 6 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.01 0.00 0.01 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 9 1 0.04 0.03 -0.11 -0.02 -0.03 0.07 -0.10 -0.13 0.31 10 1 -0.02 0.16 -0.01 -0.03 0.28 -0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.22 13 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 0.01 0.02 0.19 -0.19 -0.28 0.11 -0.12 -0.16 16 1 0.01 0.02 -0.04 -0.07 -0.21 0.35 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7210 2771.6474 2774.1036 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8179 4.7522 4.7721 IR Inten -- 118.0168 24.7301 140.9493 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.01 -0.01 2 1 -0.07 0.07 0.19 0.10 -0.12 -0.30 -0.06 0.07 0.18 3 1 -0.01 -0.09 -0.01 0.06 0.52 0.05 -0.03 -0.25 -0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.33 0.29 0.42 -0.04 0.03 0.04 -0.04 0.03 0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.34 -0.29 0.43 -0.04 -0.03 0.05 0.04 0.03 -0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 9 1 -0.07 -0.07 0.21 0.09 0.11 -0.29 0.06 0.08 -0.19 10 1 -0.01 0.11 -0.02 0.06 -0.51 0.05 0.03 -0.27 0.03 11 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 -0.03 0.10 0.16 -0.04 0.12 0.21 0.07 -0.22 -0.37 13 1 0.07 0.07 -0.10 0.13 0.13 -0.19 -0.21 -0.22 0.30 14 6 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 0.07 -0.08 -0.11 0.12 -0.12 -0.17 0.21 -0.23 -0.31 16 1 -0.03 -0.10 0.17 -0.03 -0.11 0.19 -0.07 -0.23 0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 410.30023 466.77240 734.95417 X 0.99964 0.00082 -0.02686 Y -0.00082 1.00000 0.00006 Z 0.02686 -0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21110 0.18556 0.11785 Rotational constants (GHZ): 4.39859 3.86643 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.6 (Joules/Mol) 81.09360 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.49 391.81 510.75 585.29 (Kelvin) 672.58 852.33 952.43 1025.67 1146.36 1241.86 1292.04 1329.73 1333.86 1373.67 1400.72 1490.08 1507.62 1571.51 1572.25 1629.30 1692.68 1795.42 1867.68 1879.26 1905.20 1911.05 1998.06 2077.73 2310.72 2316.16 3891.32 3897.14 3901.51 3936.11 3959.58 3968.74 3974.70 3976.37 3987.78 3991.31 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129044D-45 -45.889263 -105.663934 Total V=0 0.357018D+14 13.552690 31.206221 Vib (Bot) 0.328745D-58 -58.483141 -134.662408 Vib (Bot) 1 0.139916D+01 0.145866 0.335870 Vib (Bot) 2 0.994235D+00 -0.002511 -0.005781 Vib (Bot) 3 0.708847D+00 -0.149448 -0.344116 Vib (Bot) 4 0.518037D+00 -0.285639 -0.657708 Vib (Bot) 5 0.435955D+00 -0.360558 -0.830216 Vib (Bot) 6 0.361595D+00 -0.441778 -1.017232 Vib (Bot) 7 0.254028D+00 -0.595118 -1.370309 Vib (V=0) 0.909520D+01 0.958812 2.207747 Vib (V=0) 1 0.198581D+01 0.297938 0.686028 Vib (V=0) 2 0.161288D+01 0.207602 0.478022 Vib (V=0) 3 0.136745D+01 0.135910 0.312945 Vib (V=0) 4 0.121997D+01 0.086351 0.198829 Vib (V=0) 5 0.116337D+01 0.065717 0.151319 Vib (V=0) 6 0.111705D+01 0.048073 0.110691 Vib (V=0) 7 0.106083D+01 0.025646 0.059052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134301D+06 5.128080 11.807841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013417 0.000007018 -0.000067162 2 1 -0.000029717 -0.000009825 0.000034883 3 1 0.000008780 0.000002503 0.000014491 4 6 0.000015902 -0.000040093 0.000003635 5 1 0.000004866 -0.000003828 0.000004336 6 6 -0.000023023 0.000051284 -0.000041466 7 1 0.000001427 0.000007508 0.000011584 8 6 0.000021556 -0.000027004 -0.000004445 9 1 -0.000011686 0.000013040 -0.000008843 10 1 0.000003745 -0.000005670 -0.000000925 11 6 0.000027902 0.000016401 0.000068255 12 1 0.000001528 0.000007736 -0.000010437 13 1 -0.000024050 0.000005268 -0.000010334 14 6 -0.000001379 -0.000019611 0.000010968 15 1 0.000007516 0.000006134 -0.000009021 16 1 0.000010049 -0.000010860 0.000004480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068255 RMS 0.000022075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036833 RMS 0.000011729 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 --- -0.14494 0.00275 0.00715 0.00741 0.00939 Eigenvalues --- 0.01160 0.01418 0.01475 0.01768 0.01886 Eigenvalues --- 0.02217 0.02444 0.02718 0.02851 0.03503 Eigenvalues --- 0.03912 0.04578 0.05649 0.06026 0.06887 Eigenvalues --- 0.07844 0.08252 0.08810 0.09404 0.10907 Eigenvalues --- 0.11006 0.11463 0.13920 0.20656 0.23015 Eigenvalues --- 0.24715 0.25416 0.26262 0.26576 0.27238 Eigenvalues --- 0.27613 0.27861 0.27938 0.40776 0.56000 Eigenvalues --- 0.57768 0.65916 Eigenvectors required to have negative eigenvalues: A18 R13 R4 A19 D39 1 -0.31215 -0.29843 -0.26375 -0.24670 -0.23823 R5 R17 A3 R8 A7 1 -0.20790 0.19536 0.18829 -0.18682 -0.18123 Angle between quadratic step and forces= 69.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047077 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05153 -0.00002 0.00000 -0.00012 -0.00012 2.05141 R2 2.04456 0.00001 0.00000 -0.00002 -0.00002 2.04454 R3 2.60740 0.00000 0.00000 -0.00002 -0.00002 2.60738 R4 4.49223 0.00002 0.00000 0.00023 0.00023 4.49246 R5 4.40886 0.00000 0.00000 -0.00047 -0.00047 4.40839 R6 4.30082 0.00000 0.00000 -0.00095 -0.00095 4.29987 R7 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05918 R8 2.66658 0.00004 0.00000 0.00003 0.00003 2.66661 R9 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R10 2.60727 -0.00002 0.00000 0.00011 0.00011 2.60738 R11 2.05140 -0.00002 0.00000 0.00000 0.00000 2.05141 R12 2.04450 -0.00001 0.00000 0.00003 0.00003 2.04454 R13 4.40820 0.00003 0.00000 0.00018 0.00018 4.40839 R14 4.29936 0.00000 0.00000 0.00050 0.00050 4.29987 R15 2.04729 -0.00002 0.00000 -0.00009 -0.00009 2.04720 R16 2.04630 -0.00003 0.00000 -0.00011 -0.00011 2.04619 R17 2.61109 -0.00003 0.00000 0.00005 0.00005 2.61114 R18 2.04611 0.00001 0.00000 0.00008 0.00008 2.04619 R19 2.04719 -0.00001 0.00000 0.00001 0.00001 2.04720 A1 1.97846 0.00000 0.00000 0.00016 0.00016 1.97862 A2 2.12530 -0.00001 0.00000 -0.00010 -0.00010 2.12521 A3 1.98730 -0.00002 0.00000 -0.00078 -0.00078 1.98652 A4 2.11091 0.00001 0.00000 0.00022 0.00022 2.11113 A5 1.49556 -0.00001 0.00000 -0.00035 -0.00035 1.49521 A6 1.57608 0.00002 0.00000 0.00042 0.00042 1.57650 A7 1.13206 0.00002 0.00000 0.00068 0.00068 1.13274 A8 1.41909 0.00001 0.00000 0.00086 0.00086 1.41994 A9 2.09677 0.00000 0.00000 0.00008 0.00008 2.09686 A10 2.10708 -0.00002 0.00000 -0.00024 -0.00024 2.10684 A11 2.06528 0.00002 0.00000 0.00017 0.00017 2.06545 A12 2.06535 0.00001 0.00000 0.00010 0.00010 2.06545 A13 2.10694 -0.00001 0.00000 -0.00010 -0.00010 2.10684 A14 2.09694 -0.00001 0.00000 -0.00008 -0.00008 2.09686 A15 2.12517 0.00002 0.00000 0.00004 0.00004 2.12521 A16 2.11133 -0.00001 0.00000 -0.00020 -0.00020 2.11113 A17 1.97879 -0.00001 0.00000 -0.00017 -0.00017 1.97862 A18 1.13351 0.00001 0.00000 -0.00077 -0.00077 1.13274 A19 1.42085 0.00001 0.00000 -0.00091 -0.00091 1.41994 A20 2.04333 -0.00001 0.00000 -0.00036 -0.00036 2.04297 A21 1.72117 -0.00001 0.00000 -0.00004 -0.00004 1.72113 A22 1.99307 0.00000 0.00000 0.00017 0.00017 1.99325 A23 2.10562 0.00001 0.00000 0.00012 0.00012 2.10574 A24 2.11016 -0.00001 0.00000 -0.00003 -0.00003 2.11013 A25 1.09598 0.00001 0.00000 0.00037 0.00037 1.09635 A26 1.72133 0.00000 0.00000 -0.00020 -0.00020 1.72113 A27 2.04217 0.00001 0.00000 0.00079 0.00079 2.04296 A28 2.11028 0.00000 0.00000 -0.00015 -0.00015 2.11013 A29 2.10596 -0.00001 0.00000 -0.00022 -0.00022 2.10574 A30 1.99317 0.00001 0.00000 0.00007 0.00007 1.99325 D1 -1.78115 0.00002 0.00000 0.00055 0.00055 -1.78060 D2 -1.38531 0.00001 0.00000 0.00038 0.00038 -1.38493 D3 1.74673 0.00001 0.00000 -0.00026 -0.00026 1.74647 D4 2.14257 0.00001 0.00000 -0.00043 -0.00043 2.14214 D5 -0.10866 0.00000 0.00000 -0.00016 -0.00016 -0.10883 D6 0.28717 0.00000 0.00000 -0.00033 -0.00033 0.28684 D7 2.73901 0.00001 0.00000 0.00052 0.00052 2.73953 D8 -0.58491 0.00001 0.00000 0.00066 0.00066 -0.58425 D9 0.01252 0.00000 0.00000 -0.00033 -0.00033 0.01219 D10 2.97178 0.00001 0.00000 -0.00019 -0.00019 2.97159 D11 -1.47369 0.00000 0.00000 -0.00017 -0.00017 -1.47386 D12 1.48557 0.00000 0.00000 -0.00002 -0.00003 1.48554 D13 0.24003 0.00000 0.00000 0.00038 0.00038 0.24040 D14 2.22387 0.00000 0.00000 0.00031 0.00031 2.22418 D15 -1.94716 0.00000 0.00000 0.00051 0.00051 -1.94665 D16 0.24691 0.00000 0.00000 0.00044 0.00044 0.24734 D17 -2.03992 -0.00001 0.00000 0.00054 0.00054 -2.03938 D18 -2.96266 0.00000 0.00000 0.00005 0.00005 -2.96261 D19 0.00046 -0.00001 0.00000 -0.00046 -0.00046 0.00000 D20 -0.00018 0.00001 0.00000 0.00018 0.00018 0.00000 D21 2.96295 0.00000 0.00000 -0.00033 -0.00033 2.96261 D22 0.58325 0.00001 0.00000 0.00100 0.00100 0.58425 D23 -2.97158 0.00000 0.00000 -0.00002 -0.00002 -2.97159 D24 -2.74003 0.00000 0.00000 0.00050 0.00050 -2.73953 D25 -0.01167 -0.00001 0.00000 -0.00052 -0.00052 -0.01219 D26 -1.74564 -0.00001 0.00000 -0.00083 -0.00083 -1.74647 D27 -2.14111 -0.00001 0.00000 -0.00103 -0.00103 -2.14214 D28 1.78047 -0.00001 0.00000 0.00012 0.00012 1.78059 D29 1.38501 0.00000 0.00000 -0.00008 -0.00008 1.38493 D30 2.03871 0.00000 0.00000 0.00067 0.00067 2.03937 D31 -0.24795 0.00000 0.00000 0.00060 0.00060 -0.24734 D32 -0.11386 0.00000 0.00000 -0.00020 -0.00020 -0.11406 D33 -1.56410 0.00000 0.00000 0.00017 0.00017 -1.56393 D34 1.97865 -0.00001 0.00000 -0.00050 -0.00050 1.97815 D35 0.00077 -0.00002 0.00000 -0.00076 -0.00076 0.00000 D36 -1.32281 0.00000 0.00000 -0.00084 -0.00084 -1.32365 D37 2.24527 0.00000 0.00000 -0.00003 -0.00003 2.24525 D38 -2.24492 0.00000 0.00000 -0.00033 -0.00033 -2.24525 D39 2.71469 0.00001 0.00000 -0.00040 -0.00040 2.71429 D40 -0.00041 0.00001 0.00000 0.00041 0.00041 0.00000 D41 1.32474 -0.00002 0.00000 -0.00109 -0.00109 1.32365 D42 0.00116 0.00000 0.00000 -0.00116 -0.00116 0.00000 D43 -2.71394 0.00000 0.00000 -0.00035 -0.00035 -2.71429 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001752 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-8.394620D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,12) 2.3772 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3331 -DE/DX = 0.0 ! ! R6 R(2,13) 2.2759 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3797 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(9,14) 2.3327 -DE/DX = 0.0 ! ! R14 R(9,15) 2.2751 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0829 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3572 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.771 -DE/DX = 0.0 ! ! A3 A(2,1,12) 113.8638 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9461 -DE/DX = 0.0 ! ! A5 A(3,1,12) 85.689 -DE/DX = 0.0 ! ! A6 A(4,1,12) 90.3027 -DE/DX = 0.0 ! ! A7 A(1,2,11) 64.8624 -DE/DX = 0.0 ! ! A8 A(1,2,13) 81.3077 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.1362 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.7266 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.3319 -DE/DX = 0.0 ! ! A12 A(4,6,7) 118.3361 -DE/DX = 0.0 ! ! A13 A(4,6,8) 120.7187 -DE/DX = 0.0 ! ! A14 A(7,6,8) 120.1456 -DE/DX = 0.0 ! ! A15 A(6,8,9) 121.7633 -DE/DX = 0.0 ! ! A16 A(6,8,10) 120.9701 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3762 -DE/DX = 0.0 ! ! A18 A(8,9,14) 64.9452 -DE/DX = 0.0 ! ! A19 A(8,9,15) 81.409 -DE/DX = 0.0 ! ! A20 A(2,11,12) 117.0741 -DE/DX = 0.0 ! ! A21 A(2,11,14) 98.6157 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.1947 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6429 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9035 -DE/DX = 0.0 ! ! A25 A(1,12,11) 62.795 -DE/DX = 0.0 ! ! A26 A(9,14,11) 98.6247 -DE/DX = 0.0 ! ! A27 A(9,14,16) 117.0079 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9104 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6628 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2004 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) -102.0521 -DE/DX = 0.0 ! ! D2 D(3,1,2,13) -79.3724 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) 100.0804 -DE/DX = 0.0 ! ! D4 D(4,1,2,13) 122.7602 -DE/DX = 0.0 ! ! D5 D(12,1,2,11) -6.226 -DE/DX = 0.0 ! ! D6 D(12,1,2,13) 16.4538 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) 156.9338 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -33.5129 -DE/DX = 0.0 ! ! D9 D(3,1,4,5) 0.7174 -DE/DX = 0.0 ! ! D10 D(3,1,4,6) 170.2707 -DE/DX = 0.0 ! ! D11 D(12,1,4,5) -84.4365 -DE/DX = 0.0 ! ! D12 D(12,1,4,6) 85.1168 -DE/DX = 0.0 ! ! D13 D(2,1,12,11) 13.7525 -DE/DX = 0.0 ! ! D14 D(3,1,12,11) 127.4186 -DE/DX = 0.0 ! ! D15 D(4,1,12,11) -111.5639 -DE/DX = 0.0 ! ! D16 D(1,2,11,12) 14.1467 -DE/DX = 0.0 ! ! D17 D(1,2,11,14) -116.8786 -DE/DX = 0.0 ! ! D18 D(1,4,6,7) -169.748 -DE/DX = 0.0 ! ! D19 D(1,4,6,8) 0.0266 -DE/DX = 0.0 ! ! D20 D(5,4,6,7) -0.0102 -DE/DX = 0.0 ! ! D21 D(5,4,6,8) 169.7644 -DE/DX = 0.0 ! ! D22 D(4,6,8,9) 33.418 -DE/DX = 0.0 ! ! D23 D(4,6,8,10) -170.2589 -DE/DX = 0.0 ! ! D24 D(7,6,8,9) -156.9919 -DE/DX = 0.0 ! ! D25 D(7,6,8,10) -0.6688 -DE/DX = 0.0 ! ! D26 D(6,8,9,14) -100.018 -DE/DX = 0.0 ! ! D27 D(6,8,9,15) -122.6765 -DE/DX = 0.0 ! ! D28 D(10,8,9,14) 102.0135 -DE/DX = 0.0 ! ! D29 D(10,8,9,15) 79.355 -DE/DX = 0.0 ! ! D30 D(8,9,14,11) 116.8093 -DE/DX = 0.0 ! ! D31 D(8,9,14,16) -14.2064 -DE/DX = 0.0 ! ! D32 D(2,11,12,1) -6.5236 -DE/DX = 0.0 ! ! D33 D(13,11,12,1) -89.6162 -DE/DX = 0.0 ! ! D34 D(14,11,12,1) 113.3681 -DE/DX = 0.0 ! ! D35 D(2,11,14,9) 0.0439 -DE/DX = 0.0 ! ! D36 D(2,11,14,15) -75.7913 -DE/DX = 0.0 ! ! D37 D(2,11,14,16) 128.6446 -DE/DX = 0.0 ! ! D38 D(12,11,14,9) -128.6244 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5404 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0237 -DE/DX = 0.0 ! ! D41 D(13,11,14,9) 75.9018 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0666 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.4974 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C6H10|RS7913|17-Oct-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.4577694523,-1.3601057097,0.3267099383|H,-0.9 490266155,-0.4798168273,-0.053879014|H,-0.8006992019,-2.2081052748,0.4 671988382|C,-2.8185058209,-1.5337892825,0.1783432911|H,-3.2493608411,- 2.5340717673,0.2131170169|C,-3.6932356939,-0.426736318,0.1999075646|H, -4.7652570395,-0.6155118638,0.2503161102|C,-3.2063273838,0.85304237,0. 3692787408|H,-2.2390476041,1.152851243,-0.0217674126|H,-3.8758366844,1 .6850233716,0.5427143803|C,-1.4131276517,-0.4454265232,2.2323026978|H, -1.6998326914,-1.3838911928,2.6914210902|H,-0.3435633606,-0.3082975241 ,2.1332896958|C,-2.2687051788,0.6393368157,2.2535371486|H,-1.888132549 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 13:36:07 2017.