Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_k ink.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------- prod_opt_kink ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.88817 -0.24812 -0.12934 H -1.6599 -0.82694 -1.04568 H -1.32438 -0.73684 0.68673 C -3.3995 -0.34735 0.15345 H -3.65215 -1.37704 0.46744 H -3.94954 -0.17423 -0.79223 C -3.4674 2.16921 0.12033 C -2.15529 2.25536 -0.12519 H -4.16926 2.96358 -0.10789 H -1.68908 3.12642 -0.57197 C -1.35995 1.18679 -0.31292 H -0.36937 1.15748 -0.80388 H -1.19494 1.65156 0.68248 C -3.92314 0.64121 1.21186 H -5.0235 0.72013 1.13354 H -3.71614 0.24146 2.22744 The following ModRedundant input section has been read: B 7 8 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1076 estimate D2E/DX2 ! ! R2 R(1,3) 1.1057 estimate D2E/DX2 ! ! R3 R(1,4) 1.5408 estimate D2E/DX2 ! ! R4 R(1,11) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.1057 estimate D2E/DX2 ! ! R6 R(4,6) 1.1076 estimate D2E/DX2 ! ! R7 R(4,14) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3377 Frozen ! ! R9 R(7,9) 1.0843 estimate D2E/DX2 ! ! R10 R(7,14) 1.9323 estimate D2E/DX2 ! ! R11 R(8,10) 1.0843 estimate D2E/DX2 ! ! R12 R(8,11) 1.3452 estimate D2E/DX2 ! ! R13 R(11,12) 1.106 estimate D2E/DX2 ! ! R14 R(11,13) 1.1109 estimate D2E/DX2 ! ! R15 R(14,15) 1.106 estimate D2E/DX2 ! ! R16 R(14,16) 1.1109 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9342 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.6835 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.518 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.6461 estimate D2E/DX2 ! ! A5 A(3,1,11) 108.9598 estimate D2E/DX2 ! ! A6 A(4,1,11) 114.7289 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.6462 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.6835 estimate D2E/DX2 ! ! A9 A(1,4,14) 114.7289 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9343 estimate D2E/DX2 ! ! A11 A(5,4,14) 108.9599 estimate D2E/DX2 ! ! A12 A(6,4,14) 108.5179 estimate D2E/DX2 ! ! A13 A(8,7,9) 123.306 estimate D2E/DX2 ! ! A14 A(8,7,14) 112.7029 estimate D2E/DX2 ! ! A15 A(9,7,14) 123.0618 estimate D2E/DX2 ! ! A16 A(7,8,10) 123.3061 estimate D2E/DX2 ! ! A17 A(7,8,11) 123.6691 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.0513 estimate D2E/DX2 ! ! A19 A(1,11,8) 121.3789 estimate D2E/DX2 ! ! A20 A(1,11,12) 109.5987 estimate D2E/DX2 ! ! A21 A(1,11,13) 109.5093 estimate D2E/DX2 ! ! A22 A(8,11,12) 127.7743 estimate D2E/DX2 ! ! A23 A(8,11,13) 68.3119 estimate D2E/DX2 ! ! A24 A(12,11,13) 106.0109 estimate D2E/DX2 ! ! A25 A(4,14,7) 92.2451 estimate D2E/DX2 ! ! A26 A(4,14,15) 109.5988 estimate D2E/DX2 ! ! A27 A(4,14,16) 109.5093 estimate D2E/DX2 ! ! A28 A(7,14,15) 97.9452 estimate D2E/DX2 ! ! A29 A(7,14,16) 139.2021 estimate D2E/DX2 ! ! A30 A(15,14,16) 106.0109 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 69.5085 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -45.8601 estimate D2E/DX2 ! ! D3 D(2,1,4,14) -167.5191 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -45.86 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -161.2287 estimate D2E/DX2 ! ! D6 D(3,1,4,14) 77.1124 estimate D2E/DX2 ! ! D7 D(11,1,4,5) -168.8324 estimate D2E/DX2 ! ! D8 D(11,1,4,6) 75.7989 estimate D2E/DX2 ! ! D9 D(11,1,4,14) -45.86 estimate D2E/DX2 ! ! D10 D(2,1,11,8) 126.9853 estimate D2E/DX2 ! ! D11 D(2,1,11,12) -41.1889 estimate D2E/DX2 ! ! D12 D(2,1,11,13) -157.0868 estimate D2E/DX2 ! ! D13 D(3,1,11,8) -118.1042 estimate D2E/DX2 ! ! D14 D(3,1,11,12) 73.7216 estimate D2E/DX2 ! ! D15 D(3,1,11,13) -42.1763 estimate D2E/DX2 ! ! D16 D(4,1,11,8) 5.2361 estimate D2E/DX2 ! ! D17 D(4,1,11,12) -162.9381 estimate D2E/DX2 ! ! D18 D(4,1,11,13) 81.164 estimate D2E/DX2 ! ! D19 D(1,4,14,7) 63.6855 estimate D2E/DX2 ! ! D20 D(1,4,14,15) 162.9387 estimate D2E/DX2 ! ! D21 D(1,4,14,16) -81.1634 estimate D2E/DX2 ! ! D22 D(5,4,14,7) -172.9742 estimate D2E/DX2 ! ! D23 D(5,4,14,15) -73.7209 estimate D2E/DX2 ! ! D24 D(5,4,14,16) 42.1769 estimate D2E/DX2 ! ! D25 D(6,4,14,7) -58.0637 estimate D2E/DX2 ! ! D26 D(6,4,14,15) 41.1895 estimate D2E/DX2 ! ! D27 D(6,4,14,16) 157.0874 estimate D2E/DX2 ! ! D28 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D29 D(9,7,8,11) -155.0882 estimate D2E/DX2 ! ! D30 D(14,7,8,10) -169.2535 estimate D2E/DX2 ! ! D31 D(14,7,8,11) 35.6583 estimate D2E/DX2 ! ! D32 D(8,7,14,4) -61.9519 estimate D2E/DX2 ! ! D33 D(8,7,14,15) -172.098 estimate D2E/DX2 ! ! D34 D(8,7,14,16) 61.892 estimate D2E/DX2 ! ! D35 D(9,7,14,4) 128.7642 estimate D2E/DX2 ! ! D36 D(9,7,14,15) 18.6182 estimate D2E/DX2 ! ! D37 D(9,7,14,16) -107.3918 estimate D2E/DX2 ! ! D38 D(7,8,11,1) -5.7157 estimate D2E/DX2 ! ! D39 D(7,8,11,12) 160.1466 estimate D2E/DX2 ! ! D40 D(7,8,11,13) -105.993 estimate D2E/DX2 ! ! D41 D(10,8,11,1) -163.8498 estimate D2E/DX2 ! ! D42 D(10,8,11,12) 2.0125 estimate D2E/DX2 ! ! D43 D(10,8,11,13) 95.873 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888169 -0.248123 -0.129341 2 1 0 -1.659900 -0.826937 -1.045683 3 1 0 -1.324384 -0.736840 0.686735 4 6 0 -3.399501 -0.347351 0.153446 5 1 0 -3.652145 -1.377037 0.467441 6 1 0 -3.949537 -0.174229 -0.792231 7 6 0 -3.467397 2.169207 0.120330 8 6 0 -2.155292 2.255356 -0.125185 9 1 0 -4.169257 2.963583 -0.107892 10 1 0 -1.689084 3.126424 -0.571970 11 6 0 -1.359950 1.186793 -0.312916 12 1 0 -0.369374 1.157481 -0.803882 13 1 0 -1.194936 1.651559 0.682480 14 6 0 -3.923142 0.641211 1.211861 15 1 0 -5.023499 0.720132 1.133537 16 1 0 -3.716139 0.241465 2.227441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107617 0.000000 3 H 1.105747 1.766907 0.000000 4 C 1.540759 2.166592 2.177661 0.000000 5 H 2.177661 2.561483 2.424132 1.105746 0.000000 6 H 2.166593 2.394306 3.065175 1.107617 1.766907 7 C 2.898238 3.688293 3.654918 2.517692 3.567977 8 C 2.517693 3.254728 3.209806 2.898237 3.973167 9 H 3.939401 4.641591 4.734751 3.409269 4.409013 10 H 3.409270 3.981748 4.079479 3.939400 5.021469 11 C 1.540032 2.163799 2.168162 2.594389 3.526519 12 H 2.176572 2.379462 2.592766 3.516058 4.337814 13 H 2.179086 3.057071 2.391908 3.022519 3.905959 14 C 2.594389 3.517702 2.988031 1.540032 2.168162 15 H 3.516059 4.296070 4.000731 2.176573 2.592761 16 H 3.022514 4.010354 3.008546 2.179086 2.391912 6 7 8 9 10 6 H 0.000000 7 C 2.560648 0.000000 8 C 3.093081 1.337655 0.000000 9 H 3.219078 1.084309 2.134934 0.000000 10 H 4.006555 2.134934 1.084309 2.528467 0.000000 11 C 2.964470 2.365200 1.345228 3.330349 1.984341 12 H 3.819838 3.387552 2.203511 4.264449 2.381629 13 H 3.618854 2.397509 1.392543 3.345546 1.998262 14 C 2.163798 1.932334 2.741979 2.682487 3.788054 15 H 2.379466 2.355389 3.488253 2.702582 4.451665 16 H 3.057072 2.866702 3.467975 3.615111 4.502071 11 12 13 14 15 11 C 0.000000 12 H 1.105961 0.000000 13 H 1.110878 1.770576 0.000000 14 C 3.031923 4.118134 2.957052 0.000000 15 H 3.966306 5.060212 3.965967 1.105960 0.000000 16 H 3.591473 4.607477 3.275933 1.110878 1.770575 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 0.079463 1.417452 -0.016732 2 1 0 -0.013306 2.193020 -0.802036 3 1 0 0.282934 1.961162 0.924360 4 6 0 1.275830 0.508944 -0.359161 5 1 0 2.218737 1.072580 -0.233009 6 1 0 1.222592 0.241749 -1.432748 7 6 0 -0.310629 -1.443725 -0.264275 8 6 0 -1.349292 -0.654978 0.033010 9 1 0 -0.418009 -2.429817 -0.702247 10 1 0 -2.381314 -0.938908 -0.140312 11 6 0 -1.269689 0.685694 0.109825 12 1 0 -2.096138 1.418051 0.048301 13 1 0 -1.346599 0.220699 1.115765 14 6 0 1.355129 -0.789743 0.464746 15 1 0 2.032852 -1.505999 -0.036069 16 1 0 1.813381 -0.574398 1.453524 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8325726 4.1134824 2.5005708 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.150162631160 2.678595410757 -0.031619101655 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 -0.025144144679 4.144208107965 -1.515628441783 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 0.534667489080 3.706059848976 1.746787307752 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 2.410968852448 0.961764682941 -0.678716538483 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 4.192805799002 2.026882246325 -0.440323620359 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 H6 Shell 6 S 6 bf 12 - 12 2.310363976964 0.456838615601 -2.707501528303 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 C7 Shell 7 SP 6 bf 13 - 16 -0.587003355660 -2.728244968123 -0.499406770219 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.549792067739 -1.237729164446 0.062379798824 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 -0.789922879534 -4.591688199865 -1.327054409717 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 -4.500031149266 -1.774279098652 -0.265150807606 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 -2.399365346216 1.295773368626 0.207538650877 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 -3.961126707628 2.679727897831 0.091274756365 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 -2.544703243028 0.417060731696 2.108489581131 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 2.560823218418 -1.492397441678 0.878241765041 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 3.841533644335 -2.845926486229 -0.068161149271 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 3.426793620289 -1.085454992109 2.746761485479 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 145.7426166671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193376400463 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0092 ********************************************************************** 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 -- -1.11535 -0.97877 -0.90344 -0.80686 -0.73366 Alpha occ. eigenvalues -- -0.63477 -0.61780 -0.56939 -0.52417 -0.50206 Alpha occ. eigenvalues -- -0.49487 -0.46608 -0.45177 -0.42551 -0.41106 Alpha occ. eigenvalues -- -0.36275 -0.30338 Alpha virt. eigenvalues -- 0.04589 0.07862 0.15230 0.16044 0.16598 Alpha virt. eigenvalues -- 0.17919 0.19946 0.21182 0.21625 0.22315 Alpha virt. eigenvalues -- 0.22959 0.23025 0.23691 0.24038 0.24242 Alpha virt. eigenvalues -- 0.24529 0.24830 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11535 -0.97877 -0.90344 -0.80686 -0.73366 1 1 C 1S 0.28283 0.36208 -0.37170 0.32122 -0.18244 2 1PX -0.06055 0.14079 0.10725 0.07864 0.23119 3 1PY -0.08545 -0.03030 -0.06294 0.08477 -0.09889 4 1PZ 0.01262 -0.02976 -0.01953 -0.04480 -0.10255 5 2 H 1S 0.10077 0.16034 -0.18855 0.19293 -0.09237 6 3 H 1S 0.11238 0.15961 -0.18303 0.15480 -0.14004 7 4 C 1S 0.18913 0.54375 0.12208 -0.00808 0.40018 8 1PX -0.06809 -0.01443 0.09263 -0.13295 0.10740 9 1PY -0.00067 0.00348 -0.17054 0.19639 0.12725 10 1PZ 0.02332 0.03804 0.01747 -0.06343 -0.15407 11 5 H 1S 0.06309 0.24772 0.05339 -0.01505 0.26491 12 6 H 1S 0.08113 0.22811 0.06903 0.01070 0.24292 13 7 C 1S 0.24207 -0.06248 0.43729 0.38352 -0.24694 14 1PX -0.09507 0.13429 -0.07005 -0.17143 -0.09911 15 1PY 0.11943 -0.00981 0.02303 -0.03858 0.07749 16 1PZ 0.04087 -0.01001 0.01926 -0.03837 -0.01083 17 8 C 1S 0.51178 -0.28720 0.24593 0.09285 0.16305 18 1PX 0.05323 0.05041 0.11143 0.16774 -0.17804 19 1PY 0.13630 -0.02462 -0.23381 -0.30092 0.06745 20 1PZ 0.02564 -0.01141 -0.06796 -0.11837 0.00532 21 9 H 1S 0.06387 -0.02584 0.19815 0.21762 -0.15998 22 10 H 1S 0.18779 -0.14592 0.09780 0.01384 0.15807 23 11 C 1S 0.50975 -0.11990 -0.29266 -0.22322 -0.09692 24 1PX 0.03521 0.12876 -0.04080 0.17191 -0.12370 25 1PY -0.14881 0.14941 -0.17755 0.06943 -0.23231 26 1PZ 0.04227 -0.03275 -0.02843 -0.08745 -0.01066 27 12 H 1S 0.17004 -0.04760 -0.17255 -0.13481 -0.08333 28 13 H 1S 0.30205 -0.11421 -0.09361 -0.16519 0.01301 29 14 C 1S 0.12187 0.34612 0.35154 -0.37551 -0.34290 30 1PX -0.03995 0.03903 0.00825 -0.14241 -0.02208 31 1PY 0.04062 0.11857 -0.00511 -0.01444 0.17650 32 1PZ -0.02780 -0.06757 -0.05000 -0.02573 -0.09810 33 15 H 1S 0.04076 0.15149 0.18259 -0.20992 -0.21567 34 16 H 1S 0.04451 0.15149 0.14390 -0.21848 -0.20598 6 7 8 9 10 O O O O O Eigenvalues -- -0.63477 -0.61780 -0.56939 -0.52417 -0.50206 1 1 C 1S 0.17608 0.03833 -0.06971 -0.07444 -0.07823 2 1PX 0.18490 0.06252 0.14899 -0.13595 -0.16412 3 1PY 0.22852 -0.20934 0.01236 -0.18423 0.32926 4 1PZ 0.10643 0.11636 0.38730 0.05950 -0.02660 5 2 H 1S 0.12650 -0.14054 -0.22763 -0.15196 0.15483 6 3 H 1S 0.24024 0.02086 0.21841 -0.08351 0.04010 7 4 C 1S -0.12613 -0.03622 0.07924 0.07268 -0.05469 8 1PX 0.03056 -0.19353 0.19891 0.11265 0.41596 9 1PY 0.15154 -0.02985 0.12934 -0.01335 0.07597 10 1PZ 0.22583 0.13703 0.21159 0.27601 -0.22273 11 5 H 1S 0.02515 -0.12618 0.21950 0.12691 0.24776 12 6 H 1S -0.22478 -0.09525 -0.13084 -0.15508 0.09611 13 7 C 1S -0.23032 -0.07917 0.14208 -0.00603 -0.00360 14 1PX -0.15919 0.01165 0.02454 -0.23338 -0.20138 15 1PY 0.05681 0.30816 -0.27325 0.17954 0.27109 16 1PZ 0.06970 0.16141 0.01100 -0.01764 0.20739 17 8 C 1S 0.24152 0.02616 -0.13267 0.00913 0.05762 18 1PX -0.29611 0.35802 0.02234 0.14607 0.34268 19 1PY -0.14184 0.13604 -0.04726 -0.16460 -0.16483 20 1PZ 0.00355 0.12422 0.24799 -0.22840 0.12358 21 9 H 1S -0.16744 -0.26494 0.24331 -0.10994 -0.24037 22 10 H 1S 0.32031 -0.25507 -0.10207 -0.03061 -0.19425 23 11 C 1S -0.24489 -0.10396 -0.00443 0.13578 -0.01092 24 1PX -0.03233 0.35213 -0.09811 -0.02151 -0.02508 25 1PY -0.13793 -0.29719 0.03071 0.30035 0.10234 26 1PZ 0.01021 0.11173 0.40945 -0.23372 0.13798 27 12 H 1S -0.16118 -0.35004 0.03391 0.24015 0.05474 28 13 H 1S -0.04478 0.08331 0.27546 -0.19298 0.08719 29 14 C 1S 0.13088 0.00968 -0.09237 -0.01900 -0.04821 30 1PX 0.16174 -0.14242 -0.04918 -0.02581 0.16248 31 1PY 0.01517 0.09014 0.12364 0.37418 -0.17154 32 1PZ 0.24256 0.04884 0.05705 0.24169 0.00005 33 15 H 1S 0.04656 -0.11009 -0.13717 -0.28458 0.12419 34 16 H 1S 0.24427 0.00874 -0.00485 0.18465 -0.00495 11 12 13 14 15 O O O O O Eigenvalues -- -0.49487 -0.46608 -0.45177 -0.42551 -0.41106 1 1 C 1S -0.02482 -0.00999 0.04929 -0.01931 0.04448 2 1PX 0.11782 0.08514 -0.36437 -0.28624 -0.04736 3 1PY -0.02075 -0.06892 -0.29443 0.34459 -0.19363 4 1PZ -0.33942 -0.28890 0.06991 -0.19715 -0.32982 5 2 H 1S 0.14828 0.11554 -0.15256 0.32419 0.11158 6 3 H 1S -0.22160 -0.21206 -0.09269 -0.05550 -0.31065 7 4 C 1S -0.03706 0.04434 0.00091 -0.01327 0.02453 8 1PX 0.06565 -0.30769 0.09390 0.23926 0.06575 9 1PY 0.39791 -0.02525 0.02194 -0.40436 0.16487 10 1PZ -0.00169 -0.15267 -0.21828 0.10283 0.44103 11 5 H 1S 0.17900 -0.20603 0.05186 -0.00210 0.17270 12 6 H 1S -0.08801 0.14545 0.15053 -0.01888 -0.37843 13 7 C 1S 0.07782 0.00250 -0.12493 0.00161 -0.01996 14 1PX 0.02399 -0.03077 -0.18884 0.04980 0.00727 15 1PY -0.17565 -0.01361 -0.21199 -0.13233 -0.04362 16 1PZ -0.08685 0.25850 -0.08366 -0.05366 0.15797 17 8 C 1S -0.05329 -0.02795 0.00901 0.00129 0.01079 18 1PX 0.15241 -0.05578 -0.15396 -0.06090 -0.05874 19 1PY 0.28986 -0.30773 -0.13717 0.11354 -0.14092 20 1PZ -0.00567 0.31722 0.03859 0.08580 0.17277 21 9 H 1S 0.19208 -0.06647 0.10927 0.11843 -0.03308 22 10 H 1S -0.20641 0.06046 0.14115 0.00543 0.06687 23 11 C 1S 0.07326 -0.07911 0.04209 -0.04470 0.01118 24 1PX -0.02244 -0.13329 0.51451 0.13365 0.12751 25 1PY -0.24703 0.21796 0.09976 -0.14966 0.11101 26 1PZ -0.11671 0.29913 0.11138 0.04339 0.05409 27 12 H 1S -0.05865 0.12073 -0.24125 -0.19046 -0.01847 28 13 H 1S 0.00651 0.19133 0.06212 0.06406 0.05399 29 14 C 1S -0.02195 0.06292 -0.08046 0.03066 0.00894 30 1PX 0.08941 -0.16542 0.28028 -0.10999 0.03463 31 1PY -0.10737 0.07996 -0.04468 0.43755 -0.06411 32 1PZ 0.41613 0.26541 0.14805 -0.03929 -0.33613 33 15 H 1S -0.05576 -0.17612 0.06110 -0.26135 0.18451 34 16 H 1S 0.28293 0.18790 0.12772 0.01702 -0.25972 16 17 18 19 20 O O V V V Eigenvalues -- -0.36275 -0.30338 0.04589 0.07862 0.15230 1 1 C 1S 0.01599 0.02404 0.02042 0.01458 -0.16173 2 1PX 0.19538 0.01266 -0.01330 0.06215 0.60063 3 1PY 0.01639 -0.01777 -0.02761 -0.01725 0.22061 4 1PZ -0.09785 0.09236 0.00303 -0.01430 -0.09682 5 2 H 1S 0.06893 -0.06754 -0.03945 -0.00025 -0.08644 6 3 H 1S -0.02841 0.09797 0.01770 -0.01286 -0.00694 7 4 C 1S 0.03220 0.02892 -0.03954 -0.03136 -0.08823 8 1PX -0.21328 -0.03263 -0.00296 0.01763 0.18209 9 1PY -0.14873 -0.09905 0.04595 0.03237 -0.01171 10 1PZ 0.08997 -0.02006 -0.01341 -0.03848 -0.09782 11 5 H 1S -0.21996 -0.07298 -0.01098 -0.08004 -0.12586 12 6 H 1S -0.01772 0.04546 -0.00698 -0.00192 -0.02024 13 7 C 1S -0.11875 -0.07688 0.15479 0.26382 -0.08214 14 1PX -0.44669 -0.18465 0.33810 0.44096 -0.00465 15 1PY -0.05637 -0.35276 0.31305 0.01256 -0.03787 16 1PZ -0.28823 0.50229 -0.45232 0.44574 -0.02249 17 8 C 1S -0.02609 0.09685 0.10244 -0.06636 -0.00044 18 1PX 0.19436 0.07380 -0.00045 0.01749 0.08863 19 1PY -0.01736 0.05554 -0.03692 0.06262 0.02353 20 1PZ -0.08221 0.44122 0.60106 -0.29668 0.00058 21 9 H 1S 0.08743 0.09347 -0.01387 -0.09279 0.03943 22 10 H 1S -0.19288 -0.11248 0.05180 0.14902 0.14471 23 11 C 1S -0.00748 0.04177 -0.09062 0.02161 0.16902 24 1PX -0.14388 -0.05527 0.00260 0.01912 0.49845 25 1PY -0.05614 -0.08458 0.08803 0.01032 0.26655 26 1PZ 0.18037 -0.45298 -0.19108 0.12553 -0.18702 27 12 H 1S 0.04887 0.06066 0.05925 -0.01048 0.07329 28 13 H 1S 0.12729 -0.23354 -0.06355 -0.00096 0.18827 29 14 C 1S -0.08896 -0.04172 -0.12926 -0.22077 0.08316 30 1PX 0.50442 0.14259 0.27296 0.50253 -0.05764 31 1PY 0.21710 0.07309 0.12462 0.24400 0.05822 32 1PZ -0.15332 -0.04362 -0.01949 -0.06021 -0.05132 33 15 H 1S 0.14957 0.02902 -0.01489 -0.03544 -0.02788 34 16 H 1S -0.00974 -0.02242 0.09213 0.11028 -0.01058 21 22 23 24 25 V V V V V Eigenvalues -- 0.16044 0.16598 0.17919 0.19946 0.21182 1 1 C 1S -0.17957 -0.09479 -0.21265 0.11627 -0.09729 2 1PX -0.19194 -0.20174 -0.09731 0.03610 -0.10866 3 1PY 0.36403 0.16517 0.31074 -0.10210 0.06848 4 1PZ 0.10074 -0.03244 0.09582 -0.15392 -0.31096 5 2 H 1S -0.08854 -0.13927 0.02091 -0.13856 -0.22069 6 3 H 1S -0.12470 0.08833 -0.07142 0.09946 0.32931 7 4 C 1S 0.07804 -0.02789 0.31612 -0.02875 0.03647 8 1PX -0.30343 -0.17996 -0.26613 0.07441 -0.33118 9 1PY 0.41976 0.36830 -0.17753 -0.11598 -0.21310 10 1PZ -0.01260 -0.11483 0.43831 -0.07689 -0.17890 11 5 H 1S -0.02722 -0.00496 0.01615 0.03611 0.39196 12 6 H 1S 0.03623 -0.02060 0.17616 -0.09272 -0.32099 13 7 C 1S -0.02542 0.00987 0.02786 0.17272 -0.12710 14 1PX -0.09791 0.03898 0.07622 -0.23883 0.03501 15 1PY 0.04884 -0.04702 -0.00594 0.21938 -0.05874 16 1PZ 0.04731 -0.01474 0.01457 0.11532 0.00082 17 8 C 1S 0.12868 -0.12605 -0.01850 -0.04164 -0.01456 18 1PX 0.04572 -0.08012 0.04613 -0.16812 0.21397 19 1PY 0.34720 -0.31896 -0.00109 0.41321 0.01910 20 1PZ 0.05740 -0.08441 -0.02332 0.03007 -0.01786 21 9 H 1S 0.11948 -0.08327 -0.03117 0.09883 0.05816 22 10 H 1S 0.09672 -0.13171 0.06196 -0.00511 0.19891 23 11 C 1S -0.03613 0.10195 0.03397 -0.09140 -0.10491 24 1PX 0.11477 -0.10637 0.06603 -0.26008 0.07388 25 1PY 0.23045 -0.09591 0.13147 0.44862 -0.04815 26 1PZ 0.23582 -0.37414 -0.18431 -0.10656 0.03265 27 12 H 1S -0.00211 -0.21642 -0.12283 -0.44057 0.15771 28 13 H 1S -0.29967 0.45446 0.22133 0.19927 0.02399 29 14 C 1S 0.10214 0.11429 -0.23739 -0.00951 -0.06928 30 1PX -0.05937 -0.03858 0.12113 0.01450 0.01789 31 1PY 0.23626 0.28003 -0.34071 -0.04094 -0.14186 32 1PZ -0.10486 -0.17304 0.28224 -0.01604 -0.16267 33 15 H 1S 0.11596 0.06458 0.02775 -0.03420 -0.13439 34 16 H 1S -0.00936 0.03882 -0.07289 0.02785 0.22267 26 27 28 29 30 V V V V V Eigenvalues -- 0.21625 0.22315 0.22959 0.23025 0.23691 1 1 C 1S 0.00965 0.01030 -0.06868 -0.16097 -0.15935 2 1PX -0.11098 0.05216 0.03051 0.14954 -0.09838 3 1PY -0.17480 -0.09857 0.02373 -0.02261 -0.09641 4 1PZ -0.05707 0.48729 -0.06731 0.09600 -0.12014 5 2 H 1S 0.04583 0.39797 0.00049 0.19602 0.06535 6 3 H 1S 0.13276 -0.37689 0.09234 0.01258 0.23231 7 4 C 1S -0.08251 -0.08324 0.05924 -0.15369 0.04731 8 1PX 0.08121 -0.10528 0.06299 -0.26509 0.12607 9 1PY 0.05680 -0.01856 0.05469 -0.19676 0.11875 10 1PZ 0.01465 -0.10460 0.04987 -0.15260 0.20146 11 5 H 1S -0.03336 0.16277 -0.12219 0.40319 -0.21123 12 6 H 1S 0.09779 -0.05845 0.02375 -0.11332 0.17225 13 7 C 1S -0.14982 -0.07663 0.15110 0.23741 0.20478 14 1PX 0.04139 -0.06174 -0.15253 -0.12551 -0.23962 15 1PY 0.04739 0.01671 -0.07255 0.10920 0.11327 16 1PZ 0.02907 0.01806 -0.09984 0.03336 0.05797 17 8 C 1S -0.16007 -0.11335 -0.38632 -0.19957 -0.23164 18 1PX 0.38442 0.17731 0.20150 -0.26787 -0.20530 19 1PY 0.09619 0.07182 -0.07669 -0.00887 0.16685 20 1PZ 0.00092 0.00579 0.15779 0.06396 0.03428 21 9 H 1S 0.17683 0.07882 -0.22605 -0.09691 -0.05911 22 10 H 1S 0.44945 0.23067 0.42173 -0.06636 0.03052 23 11 C 1S -0.23337 -0.10829 0.43809 0.17901 -0.21386 24 1PX -0.09630 -0.06043 -0.14904 0.12767 0.19532 25 1PY -0.03166 0.03717 -0.10703 -0.07403 -0.14948 26 1PZ -0.09304 -0.15397 0.09051 0.00695 -0.04218 27 12 H 1S 0.09526 -0.01414 -0.32523 0.00338 0.32552 28 13 H 1S 0.19133 0.18237 -0.27673 -0.09155 0.11023 29 14 C 1S 0.06262 -0.06253 0.01364 -0.11365 -0.24615 30 1PX -0.04515 -0.05587 -0.02710 -0.05898 -0.16688 31 1PY 0.22203 -0.05564 -0.07444 0.23941 -0.02037 32 1PZ 0.30364 -0.28369 -0.08429 0.24789 -0.17875 33 15 H 1S 0.27020 -0.09428 -0.07058 0.36757 0.16444 34 16 H 1S -0.35188 0.31267 0.08179 -0.15773 0.34220 31 32 33 34 V V V V Eigenvalues -- 0.24038 0.24242 0.24529 0.24830 1 1 C 1S 0.35863 0.28225 0.24074 -0.01669 2 1PX -0.03285 0.03045 0.05471 0.07303 3 1PY 0.24267 0.10821 0.18435 -0.08477 4 1PZ 0.03896 -0.03566 -0.05728 -0.11098 5 2 H 1S -0.34220 -0.25067 -0.27330 -0.01762 6 3 H 1S -0.33164 -0.19370 -0.17823 0.09390 7 4 C 1S -0.05070 -0.03083 -0.09624 -0.52963 8 1PX -0.03207 0.07549 0.03361 -0.13466 9 1PY -0.03166 -0.12251 -0.07804 0.02314 10 1PZ -0.03104 0.00381 0.10678 0.31712 11 5 H 1S 0.08395 0.01881 0.05113 0.34697 12 6 H 1S 0.01403 -0.00005 0.13466 0.59223 13 7 C 1S 0.25809 0.03184 -0.22716 -0.00895 14 1PX -0.20141 0.08416 0.02731 0.00678 15 1PY -0.00555 -0.33498 0.40331 -0.11300 16 1PZ -0.01161 -0.12591 0.15932 -0.02472 17 8 C 1S -0.26312 0.17917 -0.16481 0.08172 18 1PX -0.08471 0.16929 -0.05237 0.04098 19 1PY 0.12539 0.03975 -0.19169 0.02768 20 1PZ 0.05166 -0.02938 0.00560 -0.01122 21 9 H 1S -0.20490 -0.32655 0.51738 -0.08680 22 10 H 1S 0.12744 0.02119 0.01420 -0.01219 23 11 C 1S -0.16781 -0.07135 0.18875 -0.00013 24 1PX 0.08069 -0.09993 -0.04254 -0.01924 25 1PY -0.20274 0.10256 -0.17313 0.08608 26 1PZ -0.05675 0.01568 0.02881 0.02689 27 12 H 1S 0.25705 -0.05863 -0.04486 -0.04753 28 13 H 1S 0.10630 0.01565 -0.08768 -0.01626 29 14 C 1S 0.20907 -0.32535 -0.18731 0.09938 30 1PX 0.14499 -0.28274 -0.08855 0.03909 31 1PY -0.05817 0.14570 0.01438 0.02853 32 1PZ 0.04344 0.02155 -0.04096 -0.14954 33 15 H 1S -0.21518 0.42893 0.14477 -0.13563 34 16 H 1S -0.19226 0.23791 0.16743 0.02107 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08209 2 1PX 0.01943 0.95348 3 1PY 0.04819 -0.01509 1.03278 4 1PZ 0.00554 0.02140 -0.01703 1.12474 5 2 H 1S 0.50651 -0.07313 0.56938 -0.62254 0.87456 6 3 H 1S 0.51208 0.14954 0.38240 0.73889 0.01284 7 4 C 1S 0.20444 0.32752 -0.28820 -0.08829 -0.01103 8 1PX -0.35572 -0.40071 0.40738 0.13657 0.00624 9 1PY 0.23548 0.35248 -0.20043 -0.10835 0.00596 10 1PZ 0.11630 0.15887 -0.13269 0.02954 -0.00524 11 5 H 1S -0.01478 0.00314 0.01617 0.00097 0.00369 12 6 H 1S 0.00282 -0.00499 -0.00196 0.00576 -0.01461 13 7 C 1S -0.02799 0.00554 0.03015 0.00095 0.00984 14 1PX -0.01440 -0.02942 0.02169 0.00277 0.01122 15 1PY -0.02659 0.01751 0.02835 -0.00636 0.01837 16 1PZ 0.00837 -0.02835 -0.01377 0.01836 -0.02582 17 8 C 1S 0.00286 -0.00184 0.00639 0.00036 0.01478 18 1PX -0.01353 0.02230 0.00118 -0.00219 0.00201 19 1PY -0.00404 0.01843 0.01386 0.00492 0.01452 20 1PZ -0.00197 0.01335 0.01266 -0.02276 0.02435 21 9 H 1S 0.01141 0.00017 -0.01230 -0.00183 0.00079 22 10 H 1S 0.03861 -0.06822 -0.03782 0.00804 -0.00460 23 11 C 1S 0.20552 -0.38062 -0.24121 0.02959 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16 1PZ 0.02167 -0.00269 0.01997 0.01767 0.00244 17 8 C 1S 0.02610 -0.01262 0.01509 -0.01229 -0.00595 18 1PX 0.00589 -0.00799 0.00013 0.00047 -0.00298 19 1PY 0.04176 -0.01778 0.02025 -0.00955 -0.00395 20 1PZ -0.01278 0.02460 0.00036 -0.03360 -0.00536 21 9 H 1S 0.00317 0.00952 -0.00353 -0.01887 0.00984 22 10 H 1S -0.00551 0.00593 -0.00057 0.00445 0.00234 23 11 C 1S -0.00613 -0.00215 0.01014 0.00944 0.00462 24 1PX -0.01592 -0.01065 0.03003 -0.00947 -0.00155 25 1PY -0.00860 0.00817 0.01095 0.00923 0.00162 26 1PZ -0.00933 -0.00624 -0.00471 0.01763 -0.00141 27 12 H 1S 0.01608 0.03164 -0.04270 0.02489 0.01440 28 13 H 1S -0.03678 0.00383 -0.01133 0.01290 0.00038 29 14 C 1S -0.00290 0.19266 -0.01233 -0.35534 0.24711 30 1PX -0.00126 -0.02126 0.10739 0.02001 -0.02634 31 1PY -0.00104 0.38537 0.02055 -0.50859 0.39007 32 1PZ 0.00206 -0.22974 -0.02029 0.35990 -0.17169 33 15 H 1S 0.00109 -0.00902 0.00954 0.00220 -0.00468 34 16 H 1S 0.00698 0.00055 0.00230 0.00946 -0.01590 11 12 13 14 15 11 5 H 1S 0.88309 12 6 H 1S 0.01726 0.86003 13 7 C 1S 0.04180 0.00369 1.16686 14 1PX 0.06795 0.00258 0.06122 0.93127 15 1PY 0.02244 0.00967 -0.05089 -0.00871 1.04796 16 1PZ 0.02554 -0.01734 -0.04859 -0.01058 -0.04289 17 8 C 1S 0.00475 0.00206 0.31601 -0.39973 0.25690 18 1PX 0.00093 0.00092 0.42191 -0.27582 0.34989 19 1PY 0.00588 0.00072 -0.28658 0.36817 -0.08926 20 1PZ -0.01999 0.00798 -0.15186 -0.00093 -0.42322 21 9 H 1S -0.01320 0.00855 0.61349 -0.01182 -0.71804 22 10 H 1S 0.01700 0.00016 -0.01380 0.00334 -0.00083 23 11 C 1S 0.03450 -0.00335 0.00417 0.00342 0.00700 24 1PX 0.05682 -0.00402 -0.00478 0.00992 0.01931 25 1PY 0.02772 -0.00193 -0.00391 -0.02222 -0.00582 26 1PZ -0.00405 -0.00213 0.01395 0.03741 0.12035 27 12 H 1S -0.00914 0.00276 0.04208 -0.05194 0.01774 28 13 H 1S 0.00167 -0.00025 0.02309 0.00852 0.05346 29 14 C 1S -0.00504 0.00108 0.16132 0.32309 0.12338 30 1PX 0.00317 -0.00122 -0.38251 -0.64563 -0.24319 31 1PY -0.00664 -0.00030 -0.15125 -0.27891 -0.06509 32 1PZ 0.00562 0.00721 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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 1.01625 32 1PZ 0.00000 1.09295 33 15 H 1S 0.00000 0.00000 0.88293 34 16 H 1S 0.00000 0.00000 0.00000 0.85938 Gross orbital populations: 1 1 1 C 1S 1.08209 2 1PX 0.95348 3 1PY 1.03278 4 1PZ 1.12474 5 2 H 1S 0.87456 6 3 H 1S 0.88454 7 4 C 1S 1.08862 8 1PX 1.04444 9 1PY 1.02493 10 1PZ 1.10987 11 5 H 1S 0.88309 12 6 H 1S 0.86003 13 7 C 1S 1.16686 14 1PX 0.93127 15 1PY 1.04796 16 1PZ 1.04530 17 8 C 1S 1.06798 18 1PX 1.06635 19 1PY 0.99549 20 1PZ 1.00926 21 9 H 1S 0.85802 22 10 H 1S 0.85718 23 11 C 1S 1.05154 24 1PX 1.08193 25 1PY 1.01453 26 1PZ 1.24675 27 12 H 1S 0.83060 28 13 H 1S 0.77687 29 14 C 1S 1.13370 30 1PX 1.00372 31 1PY 1.01625 32 1PZ 1.09295 33 15 H 1S 0.88293 34 16 H 1S 0.85938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.193084 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.874560 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.884543 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.267864 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.883086 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860030 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.191402 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.139082 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858019 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857182 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.394747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830600 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.776871 0.000000 0.000000 0.000000 14 C 0.000000 4.246621 0.000000 0.000000 15 H 0.000000 0.000000 0.882927 0.000000 16 H 0.000000 0.000000 0.000000 0.859382 Mulliken charges: 1 1 C -0.193084 2 H 0.125440 3 H 0.115457 4 C -0.267864 5 H 0.116914 6 H 0.139970 7 C -0.191402 8 C -0.139082 9 H 0.141981 10 H 0.142818 11 C -0.394747 12 H 0.169400 13 H 0.223129 14 C -0.246621 15 H 0.117073 16 H 0.140618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047813 4 C -0.010980 7 C -0.049421 8 C 0.003735 11 C -0.002218 14 C 0.011070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3064 Y= 0.5241 Z= 0.8513 Tot= 1.0456 N-N= 1.457426166671D+02 E-N=-2.494683488003D+02 KE=-2.102674398376D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.115355 -1.126305 2 O -0.978775 -1.007858 3 O -0.903439 -0.922141 4 O -0.806859 -0.812876 5 O -0.733661 -0.758867 6 O -0.634765 -0.657323 7 O -0.617795 -0.612555 8 O -0.569387 -0.582168 9 O -0.524171 -0.525761 10 O -0.502063 -0.493505 11 O -0.494866 -0.496061 12 O -0.466084 -0.472067 13 O -0.451768 -0.448418 14 O -0.425515 -0.431247 15 O -0.411058 -0.447685 16 O -0.362751 -0.387223 17 O -0.303382 -0.331312 18 V 0.045889 -0.256873 19 V 0.078624 -0.253248 20 V 0.152304 -0.187749 21 V 0.160435 -0.191167 22 V 0.165980 -0.210989 23 V 0.179192 -0.200001 24 V 0.199455 -0.180741 25 V 0.211817 -0.232990 26 V 0.216246 -0.222833 27 V 0.223146 -0.219761 28 V 0.229592 -0.227295 29 V 0.230246 -0.208483 30 V 0.236907 -0.203094 31 V 0.240382 -0.222714 32 V 0.242420 -0.212771 33 V 0.245290 -0.206766 34 V 0.248298 -0.233707 Total kinetic energy from orbitals=-2.102674398376D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003748087 -0.000901571 -0.004708133 2 1 -0.000603082 -0.000012866 -0.000261220 3 1 0.000093342 0.000414166 0.000469442 4 6 -0.001877928 0.000168912 0.006915687 5 1 0.001444733 -0.001504689 -0.000856856 6 1 0.000014480 -0.000352893 -0.001282861 7 6 -0.017544506 -0.032428051 0.079926458 8 6 -0.135772250 0.113997974 -0.081209546 9 1 -0.003377444 -0.016752084 0.015270391 10 1 -0.006434953 0.024298732 -0.003104060 11 6 0.088905368 -0.135076757 0.006892930 12 1 -0.010014900 0.006393731 -0.009547341 13 1 0.072099872 -0.029265133 0.084084627 14 6 -0.003596484 0.034299107 -0.085289798 15 1 0.006262862 0.003120082 0.003124943 16 1 0.014148977 0.033601338 -0.010424664 ------------------------------------------------------------------- Cartesian Forces: Max 0.135772250 RMS 0.044849333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.188577995 RMS 0.028050379 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00378 0.00765 0.01211 0.01924 0.02590 Eigenvalues --- 0.02936 0.03065 0.03313 0.04444 0.04783 Eigenvalues --- 0.05089 0.05633 0.05996 0.06679 0.07827 Eigenvalues --- 0.08633 0.08636 0.08898 0.10297 0.11101 Eigenvalues --- 0.12201 0.14773 0.15572 0.15650 0.17299 Eigenvalues --- 0.18990 0.21741 0.27247 0.27745 0.28175 Eigenvalues --- 0.32507 0.32507 0.32854 0.32854 0.33031 Eigenvalues --- 0.33032 0.33054 0.33055 0.35479 0.35479 Eigenvalues --- 0.536121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67254017D-01 EMin= 3.78441760D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.05455933 RMS(Int)= 0.00184376 Iteration 2 RMS(Cart)= 0.00179533 RMS(Int)= 0.00038434 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00038429 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038429 Iteration 1 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09309 0.00010 0.00000 0.00010 0.00010 2.09320 R2 2.08956 0.00021 0.00000 0.00022 0.00022 2.08978 R3 2.91161 0.00458 0.00000 -0.00110 -0.00081 2.91080 R4 2.91024 -0.01045 0.00000 -0.01041 -0.01029 2.89995 R5 2.08956 0.00083 0.00000 0.00087 0.00087 2.09042 R6 2.09309 0.00103 0.00000 0.00108 0.00108 2.09418 R7 2.91024 -0.00576 0.00000 -0.00955 -0.00945 2.90079 R8 2.52780 -0.00008 0.00000 0.00000 0.00000 2.52780 R9 2.04905 -0.01330 0.00000 -0.01326 -0.01326 2.03579 R10 3.65158 -0.08736 0.00000 -0.17390 -0.17399 3.47760 R11 2.04905 0.01803 0.00000 0.01798 0.01798 2.06702 R12 2.54211 0.18858 0.00000 0.13926 0.13910 2.68121 R13 2.08996 -0.00490 0.00000 -0.00513 -0.00513 2.08484 R14 2.09926 0.07381 0.00000 0.07802 0.07802 2.17727 R15 2.08996 -0.00623 0.00000 -0.00652 -0.00652 2.08345 R16 2.09926 -0.01899 0.00000 -0.02007 -0.02007 2.07919 A1 1.84890 0.00117 0.00000 0.00046 0.00063 1.84954 A2 1.89689 -0.01223 0.00000 -0.01425 -0.01451 1.88238 A3 1.89400 0.01018 0.00000 0.01755 0.01763 1.91162 A4 1.91369 0.00850 0.00000 0.01560 0.01561 1.92930 A5 1.90171 -0.01369 0.00000 -0.01548 -0.01578 1.88593 A6 2.00240 0.00580 0.00000 -0.00351 -0.00306 1.99934 A7 1.91369 -0.01670 0.00000 -0.01765 -0.01794 1.89574 A8 1.89689 0.00796 0.00000 0.01203 0.01198 1.90887 A9 2.00240 0.01163 0.00000 0.00364 0.00421 2.00660 A10 1.84890 0.00163 0.00000 0.00005 0.00024 1.84915 A11 1.90171 0.00948 0.00000 0.01778 0.01784 1.91955 A12 1.89400 -0.01473 0.00000 -0.01617 -0.01651 1.87748 A13 2.15210 0.01365 0.00000 0.02323 0.02345 2.17555 A14 1.96704 0.00900 0.00000 0.01211 0.01158 1.97862 A15 2.14783 -0.02181 0.00000 -0.03360 -0.03332 2.11451 A16 2.15210 -0.01063 0.00000 -0.02250 -0.02267 2.12943 A17 2.15843 -0.00879 0.00000 0.00153 0.00094 2.15937 A18 1.90330 0.02382 0.00000 0.03324 0.03348 1.93679 A19 2.11846 -0.03461 0.00000 -0.03473 -0.03556 2.08291 A20 1.91286 0.01968 0.00000 0.01692 0.01617 1.92903 A21 1.91130 -0.03529 0.00000 -0.05397 -0.05298 1.85831 A22 2.23008 0.00989 0.00000 0.00443 0.00387 2.23395 A23 1.19227 0.06352 0.00000 0.13201 0.13241 1.32468 A24 1.85024 -0.01564 0.00000 -0.03195 -0.03269 1.81755 A25 1.60998 0.03040 0.00000 0.04048 0.04026 1.65025 A26 1.91286 0.00162 0.00000 0.00782 0.00790 1.92076 A27 1.91130 -0.00659 0.00000 0.00370 0.00479 1.91609 A28 1.70947 -0.01135 0.00000 -0.01160 -0.01230 1.69717 A29 2.42954 -0.02164 0.00000 -0.04697 -0.04723 2.38230 A30 1.85024 0.01084 0.00000 0.01457 0.01369 1.86392 D1 1.21315 0.00282 0.00000 0.01367 0.01364 1.22679 D2 -0.80041 0.00553 0.00000 0.01652 0.01658 -0.78383 D3 -2.92376 0.01070 0.00000 0.02596 0.02611 -2.89764 D4 -0.80041 0.00360 0.00000 0.01256 0.01261 -0.78780 D5 -2.81397 0.00631 0.00000 0.01541 0.01556 -2.79841 D6 1.34586 0.01148 0.00000 0.02485 0.02509 1.37096 D7 -2.94668 0.01079 0.00000 0.02333 0.02349 -2.92319 D8 1.32294 0.01350 0.00000 0.02618 0.02644 1.34938 D9 -0.80041 0.01868 0.00000 0.03562 0.03597 -0.76444 D10 2.21631 -0.01683 0.00000 -0.04368 -0.04321 2.17310 D11 -0.71888 0.00467 0.00000 0.01744 0.01754 -0.70134 D12 -2.74168 0.03238 0.00000 0.07695 0.07683 -2.66485 D13 -2.06131 -0.01724 0.00000 -0.04194 -0.04158 -2.10289 D14 1.28668 0.00426 0.00000 0.01918 0.01917 1.30585 D15 -0.73612 0.03196 0.00000 0.07869 0.07846 -0.65765 D16 0.09139 -0.01258 0.00000 -0.03601 -0.03552 0.05587 D17 -2.84381 0.00892 0.00000 0.02511 0.02523 -2.81857 D18 1.41658 0.03663 0.00000 0.08462 0.08453 1.50111 D19 1.11152 0.01085 0.00000 0.01317 0.01350 1.12502 D20 2.84382 0.01007 0.00000 0.01643 0.01639 2.86021 D21 -1.41657 0.02029 0.00000 0.04049 0.04033 -1.37624 D22 -3.01897 0.00461 0.00000 0.00643 0.00687 -3.01210 D23 -1.28667 0.00383 0.00000 0.00968 0.00977 -1.27691 D24 0.73613 0.01405 0.00000 0.03375 0.03370 0.76983 D25 -1.01340 0.00369 0.00000 0.00725 0.00756 -1.00584 D26 0.71889 0.00291 0.00000 0.01051 0.01046 0.72935 D27 2.74169 0.01312 0.00000 0.03457 0.03439 2.77609 D28 0.00000 0.00420 0.00000 0.01001 0.00972 0.00972 D29 -2.70680 -0.01447 0.00000 -0.03440 -0.03435 -2.74115 D30 -2.95403 0.00189 0.00000 0.00401 0.00331 -2.95073 D31 0.62235 -0.01677 0.00000 -0.04040 -0.04076 0.58160 D32 -1.08127 0.00314 0.00000 0.00799 0.00806 -1.07320 D33 -3.00368 -0.00241 0.00000 -0.00547 -0.00519 -3.00887 D34 1.08022 0.01705 0.00000 0.03324 0.03257 1.11278 D35 2.24736 -0.00355 0.00000 -0.00503 -0.00491 2.24245 D36 0.32495 -0.00909 0.00000 -0.01848 -0.01816 0.30679 D37 -1.87434 0.01036 0.00000 0.02023 0.01959 -1.85475 D38 -0.09976 0.02099 0.00000 0.06007 0.05975 -0.04001 D39 2.79509 -0.00504 0.00000 -0.01280 -0.01261 2.78248 D40 -1.84993 0.01865 0.00000 0.04274 0.04368 -1.80625 D41 -2.85972 0.01096 0.00000 0.03224 0.03128 -2.82844 D42 0.03513 -0.01507 0.00000 -0.04064 -0.04107 -0.00595 D43 1.67330 0.00862 0.00000 0.01491 0.01521 1.68851 Item Value Threshold Converged? Maximum Force 0.188575 0.000450 NO RMS Force 0.028209 0.000300 NO Maximum Displacement 0.204724 0.001800 NO RMS Displacement 0.055056 0.001200 NO Predicted change in Energy=-7.590212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878661 -0.261293 -0.132039 2 1 0 -1.672249 -0.848198 -1.048485 3 1 0 -1.311959 -0.754694 0.679342 4 6 0 -3.392251 -0.333949 0.144322 5 1 0 -3.642935 -1.361056 0.469740 6 1 0 -3.946773 -0.170193 -0.801076 7 6 0 -3.505154 2.151712 0.138473 8 6 0 -2.198930 2.268388 -0.125126 9 1 0 -4.241545 2.910876 -0.066365 10 1 0 -1.776172 3.172894 -0.571880 11 6 0 -1.328552 1.161504 -0.299322 12 1 0 -0.349990 1.140517 -0.808373 13 1 0 -1.086601 1.544885 0.759905 14 6 0 -3.913360 0.682957 1.169346 15 1 0 -5.010588 0.763513 1.097700 16 1 0 -3.685985 0.334829 2.188010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107672 0.000000 3 H 1.105864 1.767467 0.000000 4 C 1.540328 2.155377 2.188809 0.000000 5 H 2.164320 2.540007 2.417655 1.106204 0.000000 6 H 2.175545 2.386286 3.078233 1.108191 1.767893 7 C 2.922542 3.710508 3.681011 2.488231 3.531042 8 C 2.549883 3.292885 3.251601 2.875548 3.951187 9 H 3.956033 4.657948 4.751311 3.360741 4.346855 10 H 3.463756 4.050572 4.148132 3.927163 5.012632 11 C 1.534586 2.172160 2.151714 2.586901 3.508723 12 H 2.181589 2.400211 2.594322 3.512411 4.328386 13 H 2.164533 3.056159 2.312000 3.037266 3.881177 14 C 2.593301 3.505108 3.012346 1.535032 2.177283 15 H 3.517308 4.283483 4.019929 2.175400 2.603574 16 H 3.000736 3.991189 3.016478 2.170301 2.414608 6 7 8 9 10 6 H 0.000000 7 C 2.543427 0.000000 8 C 3.075474 1.337655 0.000000 9 H 3.181144 1.077293 2.142084 0.000000 10 H 3.992527 2.129975 1.093821 2.530270 0.000000 11 C 2.979976 2.431003 1.418835 3.405892 2.078543 12 H 3.828167 3.445881 2.271012 4.339233 2.494089 13 H 3.682219 2.569789 1.594995 3.535863 2.213498 14 C 2.147450 1.840264 2.669929 2.568718 3.714731 15 H 2.368303 2.261315 3.415461 2.560790 4.365096 16 H 3.042646 2.744880 3.361634 3.467978 4.395338 11 12 13 14 15 11 C 0.000000 12 H 1.103248 0.000000 13 H 1.152164 1.779215 0.000000 14 C 3.011183 4.101016 2.983476 0.000000 15 H 3.958214 5.049398 4.015261 1.102512 0.000000 16 H 3.525295 4.555909 3.203205 1.100259 1.768366 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 -0.046068 1.437249 -0.026916 2 1 0 -0.173367 2.188979 -0.830430 3 1 0 0.092683 2.011582 0.907870 4 6 0 1.215121 0.612894 -0.346997 5 1 0 2.103568 1.255602 -0.201135 6 1 0 1.211523 0.337387 -1.420389 7 6 0 -0.134069 -1.475503 -0.249136 8 6 0 -1.262086 -0.803743 0.007063 9 1 0 -0.093343 -2.465580 -0.671805 10 1 0 -2.249156 -1.230402 -0.193191 11 6 0 -1.331165 0.609695 0.109593 12 1 0 -2.219801 1.255450 0.007210 13 1 0 -1.371470 0.246676 1.202331 14 6 0 1.365753 -0.682096 0.463332 15 1 0 2.110784 -1.341101 -0.012247 16 1 0 1.743661 -0.449566 1.470151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6930983 4.2501592 2.5102660 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 145.5469352798 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998975 0.003099 0.006668 -0.044669 Ang= 5.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122986950595 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 -0.004748647 0.000465497 -0.006824253 2 1 0.000629230 0.000500871 -0.000470179 3 1 -0.001440656 -0.001111215 0.000641798 4 6 -0.001328406 -0.004592751 0.004822868 5 1 -0.000151208 -0.000799830 0.000050118 6 1 0.001270065 -0.001506568 -0.002268905 7 6 -0.001090805 -0.042157403 0.080723031 8 6 -0.068147574 0.045544525 -0.073787629 9 1 -0.002484509 -0.011477353 0.012212624 10 1 -0.004834256 0.010008445 0.000501504 11 6 0.041943247 -0.047682409 0.050478787 12 1 -0.013169770 0.009356995 -0.010020145 13 1 0.042664307 -0.026631172 0.029971761 14 6 -0.004289059 0.040937010 -0.083625030 15 1 0.001873349 -0.000905233 0.004616481 16 1 0.013304692 0.030050591 -0.007022830 ------------------------------------------------------------------- Cartesian Forces: Max 0.083625030 RMS 0.029301150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085673591 RMS 0.016462349 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.04D-02 DEPred=-7.59D-02 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1136D+00 Trust test= 9.27D-01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09054506 RMS(Int)= 0.01909199 Iteration 2 RMS(Cart)= 0.02729310 RMS(Int)= 0.00242007 Iteration 3 RMS(Cart)= 0.00031660 RMS(Int)= 0.00240548 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00240548 Iteration 1 RMS(Cart)= 0.00019634 RMS(Int)= 0.00004007 Iteration 2 RMS(Cart)= 0.00001224 RMS(Int)= 0.00004122 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00004137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09320 0.00024 0.00021 0.00000 0.00021 2.09340 R2 2.08978 0.00023 0.00044 0.00000 0.00044 2.09022 R3 2.91080 0.00079 -0.00163 0.00000 0.00006 2.91086 R4 2.89995 -0.00417 -0.02058 0.00000 -0.02008 2.87986 R5 2.09042 0.00079 0.00173 0.00000 0.00173 2.09215 R6 2.09418 0.00108 0.00217 0.00000 0.00217 2.09635 R7 2.90079 -0.00446 -0.01890 0.00000 -0.01840 2.88239 R8 2.52780 -0.00611 0.00000 0.00000 0.00000 2.52780 R9 2.03579 -0.00871 -0.02652 0.00000 -0.02652 2.00927 R10 3.47760 -0.08567 -0.34797 0.00000 -0.34795 3.12964 R11 2.06702 0.00620 0.03595 0.00000 0.03595 2.10297 R12 2.68121 0.07858 0.27819 0.00000 0.27692 2.95813 R13 2.08484 -0.00724 -0.01025 0.00000 -0.01025 2.07458 R14 2.17727 0.02765 0.15604 0.00000 0.15604 2.33331 R15 2.08345 -0.00223 -0.01303 0.00000 -0.01303 2.07041 R16 2.07919 -0.01326 -0.04014 0.00000 -0.04014 2.03905 A1 1.84954 0.00050 0.00127 0.00000 0.00232 1.85186 A2 1.88238 -0.00862 -0.02902 0.00000 -0.03080 1.85157 A3 1.91162 0.00855 0.03525 0.00000 0.03594 1.94757 A4 1.92930 0.00707 0.03122 0.00000 0.03174 1.96104 A5 1.88593 -0.00878 -0.03155 0.00000 -0.03333 1.85260 A6 1.99934 0.00144 -0.00612 0.00000 -0.00379 1.99555 A7 1.89574 -0.00804 -0.03589 0.00000 -0.03776 1.85799 A8 1.90887 0.00600 0.02396 0.00000 0.02360 1.93247 A9 2.00660 0.00061 0.00842 0.00000 0.01213 2.01873 A10 1.84915 -0.00001 0.00049 0.00000 0.00172 1.85087 A11 1.91955 0.00930 0.03569 0.00000 0.03610 1.95565 A12 1.87748 -0.00779 -0.03303 0.00000 -0.03528 1.84220 A13 2.17555 0.00816 0.04691 0.00000 0.04822 2.22377 A14 1.97862 0.01111 0.02316 0.00000 0.02020 1.99882 A15 2.11451 -0.01846 -0.06664 0.00000 -0.06516 2.04936 A16 2.12943 -0.00461 -0.04533 0.00000 -0.04565 2.08378 A17 2.15937 -0.00505 0.00188 0.00000 -0.00239 2.15698 A18 1.93679 0.01350 0.06696 0.00000 0.06838 2.00517 A19 2.08291 -0.01807 -0.07111 0.00000 -0.07518 2.00773 A20 1.92903 0.01502 0.03234 0.00000 0.02778 1.95681 A21 1.85831 -0.01632 -0.10597 0.00000 -0.09854 1.75977 A22 2.23395 -0.00200 0.00773 0.00000 0.00335 2.23730 A23 1.32468 0.03737 0.26483 0.00000 0.26571 1.59040 A24 1.81755 -0.01025 -0.06538 0.00000 -0.06982 1.74773 A25 1.65025 0.02182 0.08053 0.00000 0.07904 1.72928 A26 1.92076 0.00111 0.01579 0.00000 0.01633 1.93709 A27 1.91609 -0.00017 0.00958 0.00000 0.01534 1.93143 A28 1.69717 -0.00372 -0.02459 0.00000 -0.02846 1.66871 A29 2.38230 -0.02323 -0.09447 0.00000 -0.09567 2.28663 A30 1.86392 0.00664 0.02737 0.00000 0.02202 1.88594 D1 1.22679 0.00337 0.02727 0.00000 0.02717 1.25396 D2 -0.78383 0.00455 0.03316 0.00000 0.03366 -0.75017 D3 -2.89764 0.00972 0.05223 0.00000 0.05333 -2.84432 D4 -0.78780 0.00389 0.02523 0.00000 0.02561 -0.76219 D5 -2.79841 0.00507 0.03112 0.00000 0.03210 -2.76632 D6 1.37096 0.01024 0.05018 0.00000 0.05176 1.42272 D7 -2.92319 0.00893 0.04699 0.00000 0.04796 -2.87523 D8 1.34938 0.01011 0.05288 0.00000 0.05444 1.40382 D9 -0.76444 0.01529 0.07194 0.00000 0.07411 -0.69033 D10 2.17310 -0.01030 -0.08642 0.00000 -0.08360 2.08950 D11 -0.70134 0.00721 0.03507 0.00000 0.03544 -0.66590 D12 -2.66485 0.02066 0.15367 0.00000 0.15354 -2.51131 D13 -2.10289 -0.00999 -0.08316 0.00000 -0.08092 -2.18381 D14 1.30585 0.00752 0.03834 0.00000 0.03812 1.34397 D15 -0.65765 0.02097 0.15693 0.00000 0.15621 -0.50144 D16 0.05587 -0.00651 -0.07103 0.00000 -0.06773 -0.01186 D17 -2.81857 0.01100 0.05047 0.00000 0.05131 -2.76727 D18 1.50111 0.02445 0.16906 0.00000 0.16940 1.67051 D19 1.12502 0.00221 0.02700 0.00000 0.02874 1.15376 D20 2.86021 0.00673 0.03279 0.00000 0.03248 2.89269 D21 -1.37624 0.01538 0.08066 0.00000 0.07952 -1.29672 D22 -3.01210 -0.00065 0.01375 0.00000 0.01644 -2.99566 D23 -1.27691 0.00388 0.01953 0.00000 0.02018 -1.25673 D24 0.76983 0.01252 0.06740 0.00000 0.06722 0.83704 D25 -1.00584 -0.00011 0.01513 0.00000 0.01694 -0.98889 D26 0.72935 0.00442 0.02092 0.00000 0.02068 0.75003 D27 2.77609 0.01306 0.06879 0.00000 0.06772 2.84381 D28 0.00972 0.00305 0.01943 0.00000 0.01781 0.02753 D29 -2.74115 -0.01235 -0.06869 0.00000 -0.06796 -2.80911 D30 -2.95073 0.00004 0.00661 0.00000 0.00279 -2.94794 D31 0.58160 -0.01536 -0.08151 0.00000 -0.08299 0.49861 D32 -1.07320 0.00347 0.01612 0.00000 0.01661 -1.05659 D33 -3.00887 -0.00079 -0.01038 0.00000 -0.00847 -3.01734 D34 1.11278 0.01300 0.06513 0.00000 0.06076 1.17354 D35 2.24245 -0.00237 -0.00982 0.00000 -0.00893 2.23352 D36 0.30679 -0.00664 -0.03633 0.00000 -0.03402 0.27276 D37 -1.85475 0.00716 0.03919 0.00000 0.03521 -1.81954 D38 -0.04001 0.01847 0.11949 0.00000 0.11697 0.07696 D39 2.78248 -0.00029 -0.02522 0.00000 -0.02394 2.75854 D40 -1.80625 0.01517 0.08735 0.00000 0.09415 -1.71210 D41 -2.82844 0.00765 0.06256 0.00000 0.05634 -2.77209 D42 -0.00595 -0.01111 -0.08215 0.00000 -0.08456 -0.09051 D43 1.68851 0.00435 0.03042 0.00000 0.03353 1.72204 Item Value Threshold Converged? Maximum Force 0.085803 0.000450 NO RMS Force 0.016542 0.000300 NO Maximum Displacement 0.455523 0.001800 NO RMS Displacement 0.112542 0.001200 NO Predicted change in Energy=-4.642817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859035 -0.280078 -0.133707 2 1 0 -1.698000 -0.878933 -1.051650 3 1 0 -1.286794 -0.785473 0.666648 4 6 0 -3.376758 -0.300701 0.128605 5 1 0 -3.621389 -1.323618 0.474311 6 1 0 -3.940308 -0.153097 -0.815458 7 6 0 -3.581225 2.112363 0.173266 8 6 0 -2.289723 2.290183 -0.126269 9 1 0 -4.380991 2.794874 0.014911 10 1 0 -1.960307 3.255125 -0.572138 11 6 0 -1.263084 1.116495 -0.263614 12 1 0 -0.308439 1.109739 -0.805668 13 1 0 -0.858000 1.303833 0.887639 14 6 0 -3.896243 0.766917 1.086131 15 1 0 -4.987074 0.850120 1.026634 16 1 0 -3.634334 0.524944 2.104530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107781 0.000000 3 H 1.106097 1.769286 0.000000 4 C 1.540362 2.132037 2.211887 0.000000 5 H 2.136481 2.495141 2.403524 1.107120 0.000000 6 H 2.193766 2.368664 3.104461 1.109339 1.770687 7 C 2.963773 3.740963 3.728980 2.422123 3.449377 8 C 2.606107 3.354066 3.330802 2.821221 3.897895 9 H 3.979659 4.672563 4.776788 3.256378 4.213077 10 H 3.563726 4.170033 4.279561 3.891179 4.981881 11 C 1.523959 2.189037 2.117411 2.574859 3.472792 12 H 2.188029 2.438483 2.591663 3.503825 4.305253 13 H 2.134009 3.038241 2.144271 3.081364 3.835447 14 C 2.595077 3.480116 3.065144 1.525297 2.195496 15 H 3.522552 4.257570 4.061629 2.173468 2.625889 16 H 2.968072 3.960017 3.048876 2.156922 2.464744 6 7 8 9 10 6 H 0.000000 7 C 2.497764 0.000000 8 C 3.028041 1.337655 0.000000 9 H 3.094228 1.063261 2.155933 0.000000 10 H 3.949125 2.118704 1.112846 2.533015 0.000000 11 C 3.013954 2.560546 1.565373 3.551883 2.270473 12 H 3.845169 3.560154 2.404270 4.483158 2.717699 13 H 3.811011 2.929164 2.012641 3.923815 2.674616 14 C 2.112915 1.656136 2.524117 2.344164 3.562147 15 H 2.344242 2.073139 3.267824 2.274421 4.183472 16 H 3.013253 2.500501 3.146509 3.174365 4.173825 11 12 13 14 15 11 C 0.000000 12 H 1.097823 0.000000 13 H 1.234736 1.790803 0.000000 14 C 2.979521 4.070475 3.091699 0.000000 15 H 3.950164 5.031338 4.156252 1.095616 0.000000 16 H 3.403067 4.457894 3.129780 1.079020 1.759973 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 -1.101984 0.971918 -0.050487 2 1 0 -1.665367 1.422251 -0.891307 3 1 0 -1.471311 1.467682 0.866718 4 6 0 0.383893 1.273843 -0.322016 5 1 0 0.522363 2.356915 -0.138996 6 1 0 0.628704 1.109814 -1.391499 7 6 0 1.059285 -1.049627 -0.212415 8 6 0 -0.198507 -1.472561 -0.043874 9 1 0 1.881753 -1.604735 -0.594416 10 1 0 -0.459229 -2.524803 -0.295346 11 6 0 -1.422754 -0.509246 0.109864 12 1 0 -2.483329 -0.724781 -0.074366 13 1 0 -1.388310 -0.622300 1.338931 14 6 0 1.383537 0.428434 0.460624 15 1 0 2.390319 0.519902 0.038252 16 1 0 1.423583 0.743495 1.491845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6098649 4.3746824 2.5260361 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 145.4616520070 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.917638 0.000579 0.015672 -0.397107 Ang= 46.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.623924412821E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0030 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 -0.007512611 0.001824298 -0.010678853 2 1 0.003311131 0.001437278 -0.001169894 3 1 -0.004737295 -0.004352303 0.001111988 4 6 0.000440820 -0.015454380 0.001122860 5 1 -0.003483464 0.000656364 0.001884283 6 1 0.003705287 -0.004084951 -0.004504130 7 6 0.027150763 -0.040262677 0.068716457 8 6 0.016348254 -0.016727745 -0.058119441 9 1 -0.002520972 0.001517800 0.004288669 10 1 0.000864084 -0.011860168 0.004468995 11 6 -0.007727973 0.033970399 0.094666670 12 1 -0.016929193 0.014078377 -0.010681591 13 1 -0.001493222 -0.007721188 -0.034698300 14 6 -0.009930289 0.036698304 -0.067834976 15 1 -0.009484434 -0.010979375 0.009098587 16 1 0.011999114 0.021259969 0.002328675 ------------------------------------------------------------------- Cartesian Forces: Max 0.094666670 RMS 0.025295485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052775347 RMS 0.010984210 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00770 0.01325 0.01901 0.02790 Eigenvalues --- 0.02924 0.03152 0.03327 0.04523 0.04816 Eigenvalues --- 0.05231 0.05700 0.06903 0.07402 0.07660 Eigenvalues --- 0.08545 0.08773 0.09569 0.10376 0.11357 Eigenvalues --- 0.12369 0.14240 0.15372 0.15934 0.18118 Eigenvalues --- 0.18975 0.22199 0.27221 0.27750 0.28286 Eigenvalues --- 0.32475 0.32739 0.32854 0.32862 0.33026 Eigenvalues --- 0.33054 0.33055 0.34115 0.35470 0.35950 Eigenvalues --- 0.460531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.09808151D-02 EMin= 3.58385518D-03 Quartic linear search produced a step of 0.21195. Iteration 1 RMS(Cart)= 0.05791532 RMS(Int)= 0.01855698 Iteration 2 RMS(Cart)= 0.02476931 RMS(Int)= 0.00187146 Iteration 3 RMS(Cart)= 0.00014579 RMS(Int)= 0.00186685 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00186685 Iteration 1 RMS(Cart)= 0.00013074 RMS(Int)= 0.00002682 Iteration 2 RMS(Cart)= 0.00000840 RMS(Int)= 0.00002762 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09340 0.00067 0.00004 0.00179 0.00184 2.09524 R2 2.09022 0.00034 0.00009 0.00086 0.00096 2.09118 R3 2.91086 -0.00392 0.00001 -0.00978 -0.00876 2.90210 R4 2.87986 0.00766 -0.00426 0.01869 0.01460 2.89446 R5 2.09215 0.00075 0.00037 0.00179 0.00215 2.09431 R6 2.09635 0.00141 0.00046 0.00352 0.00398 2.10032 R7 2.88239 0.00296 -0.00390 0.02512 0.02224 2.90463 R8 2.52780 -0.00883 0.00000 0.00000 0.00000 2.52780 R9 2.00927 0.00223 -0.00562 0.00924 0.00362 2.01289 R10 3.12964 -0.05278 -0.07375 -0.29667 -0.37089 2.75875 R11 2.10297 -0.01182 0.00762 -0.03422 -0.02660 2.07638 R12 2.95813 -0.04862 0.05869 -0.12108 -0.06320 2.89493 R13 2.07458 -0.00953 -0.00217 -0.02404 -0.02621 2.04837 R14 2.33331 -0.03401 0.03307 -0.11082 -0.07775 2.25557 R15 2.07041 0.00812 -0.00276 0.02359 0.02083 2.09124 R16 2.03905 0.00034 -0.00851 0.00632 -0.00219 2.03686 A1 1.85186 -0.00033 0.00049 -0.00188 -0.00127 1.85058 A2 1.85157 -0.00252 -0.00653 0.00545 -0.00097 1.85060 A3 1.94757 0.00381 0.00762 0.00477 0.01226 1.95982 A4 1.96104 0.00215 0.00673 -0.01269 -0.00634 1.95470 A5 1.85260 -0.00072 -0.00706 0.01263 0.00536 1.85796 A6 1.99555 -0.00210 -0.00080 -0.00821 -0.00848 1.98706 A7 1.85799 0.00500 -0.00800 0.02163 0.01344 1.87143 A8 1.93247 0.00168 0.00500 -0.00604 -0.00118 1.93129 A9 2.01873 -0.01372 0.00257 -0.04681 -0.04314 1.97559 A10 1.85087 -0.00249 0.00036 -0.00523 -0.00486 1.84601 A11 1.95565 0.00669 0.00765 0.01277 0.02019 1.97585 A12 1.84220 0.00355 -0.00748 0.02587 0.01773 1.85993 A13 2.22377 -0.00441 0.01022 -0.02442 -0.01411 2.20966 A14 1.99882 0.01378 0.00428 0.06706 0.06844 2.06726 A15 2.04936 -0.00857 -0.01381 -0.03244 -0.04614 2.00321 A16 2.08378 0.00720 -0.00967 0.04270 0.03269 2.11648 A17 2.15698 -0.00341 -0.00051 -0.01318 -0.01793 2.13905 A18 2.00517 -0.00135 0.01449 -0.00846 0.00601 2.01118 A19 2.00773 0.00547 -0.01593 0.01173 -0.01049 1.99723 A20 1.95681 0.00723 0.00589 0.03590 0.03505 1.99187 A21 1.75977 0.00611 -0.02089 0.06644 0.04421 1.80398 A22 2.23730 -0.01669 0.00071 -0.10142 -0.10233 2.13497 A23 1.59040 0.00367 0.05632 0.04689 0.10548 1.69587 A24 1.74773 -0.00047 -0.01480 0.01262 -0.00034 1.74740 A25 1.72928 0.00949 0.01675 0.07549 0.09073 1.82002 A26 1.93709 -0.00229 0.00346 0.00068 -0.00051 1.93658 A27 1.93143 0.00653 0.00325 0.01548 0.02147 1.95290 A28 1.66871 0.01009 -0.00603 0.07959 0.07135 1.74006 A29 2.28663 -0.02264 -0.02028 -0.15151 -0.17120 2.11543 A30 1.88594 -0.00028 0.00467 -0.00434 0.00039 1.88633 D1 1.25396 0.00390 0.00576 0.05477 0.06036 1.31432 D2 -0.75017 0.00324 0.00713 0.05199 0.05924 -0.69093 D3 -2.84432 0.00704 0.01130 0.05596 0.06704 -2.77728 D4 -0.76219 0.00469 0.00543 0.06032 0.06570 -0.69649 D5 -2.76632 0.00402 0.00680 0.05755 0.06457 -2.70174 D6 1.42272 0.00783 0.01097 0.06152 0.07238 1.49510 D7 -2.87523 0.00555 0.01016 0.05953 0.06976 -2.80547 D8 1.40382 0.00489 0.01154 0.05676 0.06864 1.47246 D9 -0.69033 0.00870 0.01571 0.06073 0.07644 -0.61388 D10 2.08950 -0.00276 -0.01772 -0.03023 -0.04950 2.04000 D11 -0.66590 0.01037 0.00751 0.11535 0.12481 -0.54109 D12 -2.51131 0.00573 0.03254 0.05829 0.09029 -2.42101 D13 -2.18381 -0.00164 -0.01715 -0.02281 -0.04158 -2.22539 D14 1.34397 0.01149 0.00808 0.12277 0.13273 1.47670 D15 -0.50144 0.00685 0.03311 0.06571 0.09821 -0.40322 D16 -0.01186 -0.00080 -0.01436 -0.03506 -0.05129 -0.06315 D17 -2.76727 0.01232 0.01087 0.11053 0.12302 -2.64424 D18 1.67051 0.00768 0.03590 0.05347 0.08851 1.75902 D19 1.15376 -0.00986 0.00609 -0.04770 -0.04131 1.11245 D20 2.89269 0.00463 0.00688 0.07101 0.07813 2.97081 D21 -1.29672 0.00708 0.01685 0.07623 0.09273 -1.20400 D22 -2.99566 -0.00830 0.00348 -0.04444 -0.04069 -3.03635 D23 -1.25673 0.00618 0.00428 0.07428 0.07875 -1.17798 D24 0.83704 0.00864 0.01425 0.07949 0.09335 0.93039 D25 -0.98889 -0.00589 0.00359 -0.02940 -0.02549 -1.01438 D26 0.75003 0.00859 0.00438 0.08931 0.09395 0.84399 D27 2.84381 0.01104 0.01435 0.09452 0.10855 2.95236 D28 0.02753 0.00071 0.00377 0.00553 0.00937 0.03690 D29 -2.80911 -0.00887 -0.01440 -0.07757 -0.09221 -2.90132 D30 -2.94794 -0.00456 0.00059 -0.06735 -0.06818 -3.01611 D31 0.49861 -0.01414 -0.01759 -0.15045 -0.16976 0.32886 D32 -1.05659 0.00356 0.00352 0.07338 0.08013 -0.97646 D33 -3.01734 0.00213 -0.00180 0.04275 0.03892 -2.97842 D34 1.17354 0.00572 0.01288 0.05763 0.06932 1.24286 D35 2.23352 -0.00130 -0.00189 0.00864 0.00991 2.24343 D36 0.27276 -0.00273 -0.00721 -0.02200 -0.03130 0.24146 D37 -1.81954 0.00086 0.00746 -0.00712 -0.00090 -1.82044 D38 0.07696 0.01490 0.02479 0.14285 0.16300 0.23996 D39 2.75854 0.00687 -0.00507 0.01221 0.01145 2.76999 D40 -1.71210 0.00568 0.01996 0.04498 0.06298 -1.64911 D41 -2.77209 0.00433 0.01194 0.05492 0.06249 -2.70960 D42 -0.09051 -0.00370 -0.01792 -0.07573 -0.08906 -0.17957 D43 1.72204 -0.00490 0.00711 -0.04295 -0.03753 1.68451 Item Value Threshold Converged? Maximum Force 0.052965 0.000450 NO RMS Force 0.011004 0.000300 NO Maximum Displacement 0.331579 0.001800 NO RMS Displacement 0.071154 0.001200 NO Predicted change in Energy=-4.228139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864818 -0.289137 -0.123629 2 1 0 -1.680196 -0.871685 -1.048772 3 1 0 -1.322725 -0.817546 0.683520 4 6 0 -3.384795 -0.310380 0.094711 5 1 0 -3.647577 -1.317378 0.475681 6 1 0 -3.921370 -0.203983 -0.872797 7 6 0 -3.568339 2.043687 0.254033 8 6 0 -2.302228 2.249096 -0.125560 9 1 0 -4.384288 2.718078 0.135612 10 1 0 -1.991189 3.197859 -0.584254 11 6 0 -1.269141 1.120118 -0.195891 12 1 0 -0.372639 1.191691 -0.800963 13 1 0 -0.801744 1.278059 0.890968 14 6 0 -3.882376 0.828319 0.999337 15 1 0 -4.987511 0.885489 0.992058 16 1 0 -3.560771 0.700407 2.020118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108754 0.000000 3 H 1.106604 1.769620 0.000000 4 C 1.535726 2.127974 2.203644 0.000000 5 H 2.143521 2.528475 2.387042 1.108260 0.000000 6 H 2.190413 2.345133 3.090556 1.111443 1.770030 7 C 2.913191 3.709687 3.662499 2.366580 3.369298 8 C 2.575647 3.313385 3.319387 2.787720 3.858911 9 H 3.931702 4.647717 4.708929 3.189391 4.116224 10 H 3.519558 4.107758 4.263516 3.835475 4.924881 11 C 1.531683 2.205369 2.128562 2.570363 3.471218 12 H 2.208673 2.455329 2.672712 3.483035 4.318619 13 H 2.148403 3.025833 2.169335 3.135173 3.873954 14 C 2.565210 3.454614 3.059481 1.537065 2.221117 15 H 3.517913 4.265088 4.052923 2.191810 2.629580 16 H 2.907079 3.927610 3.016542 2.181708 2.542495 6 7 8 9 10 6 H 0.000000 7 C 2.538976 0.000000 8 C 3.032751 1.337655 0.000000 9 H 3.125640 1.065176 2.150146 0.000000 10 H 3.921911 2.126556 1.098771 2.544665 0.000000 11 C 3.040685 2.518278 1.531929 3.516748 2.233648 12 H 3.813995 3.471515 2.301649 4.393218 2.586769 13 H 3.878063 2.940394 2.056135 3.934315 2.697534 14 C 2.138236 1.459869 2.404343 2.137551 3.420390 15 H 2.408587 1.974880 3.212357 2.110867 4.099971 16 H 3.052362 2.218899 2.930238 2.881065 3.934921 11 12 13 14 15 11 C 0.000000 12 H 1.083951 0.000000 13 H 1.193594 1.747633 0.000000 14 C 2.888376 3.961234 3.115172 0.000000 15 H 3.910569 4.960416 4.205350 1.106637 0.000000 16 H 3.215342 4.285329 3.036591 1.077862 1.768262 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 -1.197971 0.847758 -0.026922 2 1 0 -1.816687 1.243082 -0.857731 3 1 0 -1.609678 1.292334 0.899049 4 6 0 0.236456 1.321228 -0.303865 5 1 0 0.281535 2.398658 -0.048226 6 1 0 0.467369 1.258415 -1.389240 7 6 0 1.165035 -0.850816 -0.160090 8 6 0 -0.031479 -1.446996 -0.112728 9 1 0 2.073450 -1.277264 -0.517195 10 1 0 -0.161007 -2.491579 -0.427951 11 6 0 -1.330596 -0.670626 0.124658 12 1 0 -2.300079 -1.061510 -0.162156 13 1 0 -1.383153 -0.826241 1.306897 14 6 0 1.301360 0.481879 0.420044 15 1 0 2.317072 0.737655 0.062898 16 1 0 1.274341 0.631890 1.487073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8329259 4.4905015 2.6117798 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 146.8966968827 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998303 -0.015522 0.003416 -0.056020 Ang= -6.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.253283226836E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0012 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 -0.001724663 0.000597173 -0.009620526 2 1 0.004436175 0.002899893 -0.000595631 3 1 -0.003991511 -0.003376979 0.000467643 4 6 -0.000871616 -0.015192307 0.002869990 5 1 -0.003426866 0.003236842 0.002453805 6 1 0.003064442 -0.002737201 -0.001375767 7 6 0.033550614 0.028671037 0.011038314 8 6 0.015781975 -0.005017901 -0.042644296 9 1 -0.002633561 0.013581654 -0.002083179 10 1 0.000580503 -0.005518914 0.002478802 11 6 -0.004326795 0.020523466 0.068920051 12 1 -0.007979667 0.006763604 -0.012891276 13 1 -0.003770984 -0.005019139 -0.023376488 14 6 -0.026347119 -0.029001364 -0.014606684 15 1 -0.010153929 -0.016583918 0.011034556 16 1 0.007813003 0.006174053 0.007930687 ------------------------------------------------------------------- Cartesian Forces: Max 0.068920051 RMS 0.016643080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047760402 RMS 0.008276507 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.71D-02 DEPred=-4.23D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 7.11D-01 DXNew= 8.4853D-01 2.1326D+00 Trust test= 8.77D-01 RLast= 7.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00744 0.01348 0.01830 0.02325 Eigenvalues --- 0.02885 0.03104 0.03432 0.04507 0.04786 Eigenvalues --- 0.05117 0.05664 0.06731 0.07643 0.08210 Eigenvalues --- 0.08390 0.08477 0.09804 0.10794 0.12054 Eigenvalues --- 0.13128 0.15693 0.16011 0.17780 0.19210 Eigenvalues --- 0.21867 0.26233 0.27154 0.27936 0.28431 Eigenvalues --- 0.31764 0.32697 0.32853 0.32857 0.32946 Eigenvalues --- 0.33054 0.33056 0.33622 0.35452 0.36114 Eigenvalues --- 0.430541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68176780D-02 EMin= 3.53004120D-03 Quartic linear search produced a step of 0.07665. Iteration 1 RMS(Cart)= 0.06204304 RMS(Int)= 0.00375045 Iteration 2 RMS(Cart)= 0.00318151 RMS(Int)= 0.00222749 Iteration 3 RMS(Cart)= 0.00001208 RMS(Int)= 0.00222747 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00222747 Iteration 1 RMS(Cart)= 0.00016430 RMS(Int)= 0.00003365 Iteration 2 RMS(Cart)= 0.00001039 RMS(Int)= 0.00003463 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00003476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09524 -0.00029 0.00014 -0.00029 -0.00015 2.09509 R2 2.09118 0.00000 0.00007 0.00021 0.00029 2.09146 R3 2.90210 0.00259 -0.00067 0.00731 0.00795 2.91005 R4 2.89446 0.00871 0.00112 0.02773 0.03023 2.92469 R5 2.09431 -0.00129 0.00017 -0.00261 -0.00244 2.09186 R6 2.10032 -0.00054 0.00030 -0.00041 -0.00010 2.10022 R7 2.90463 0.00307 0.00170 0.01648 0.01797 2.92260 R8 2.52780 0.00200 0.00000 0.00000 0.00000 2.52780 R9 2.01289 0.01085 0.00028 0.02539 0.02567 2.03856 R10 2.75875 0.04776 -0.02843 0.17656 0.14691 2.90566 R11 2.07638 -0.00564 -0.00204 -0.02070 -0.02274 2.05364 R12 2.89493 -0.02464 -0.00484 -0.07500 -0.07994 2.81499 R13 2.04837 0.00104 -0.00201 -0.00441 -0.00642 2.04195 R14 2.25557 -0.02343 -0.00596 -0.08304 -0.08900 2.16657 R15 2.09124 0.00921 0.00160 0.02700 0.02860 2.11984 R16 2.03686 0.00911 -0.00017 0.02136 0.02119 2.05805 A1 1.85058 0.00059 -0.00010 -0.00331 -0.00318 1.84740 A2 1.85060 0.00080 -0.00007 0.00900 0.00869 1.85929 A3 1.95982 -0.00378 0.00094 -0.02012 -0.02037 1.93946 A4 1.95470 -0.00397 -0.00049 -0.02520 -0.02651 1.92819 A5 1.85796 0.00054 0.00041 0.00682 0.00736 1.86532 A6 1.98706 0.00534 -0.00065 0.02944 0.03051 2.01758 A7 1.87143 0.00630 0.00103 0.02766 0.02893 1.90036 A8 1.93129 -0.00043 -0.00009 -0.00852 -0.00869 1.92260 A9 1.97559 -0.00857 -0.00331 -0.03162 -0.03499 1.94060 A10 1.84601 -0.00146 -0.00037 -0.00261 -0.00304 1.84297 A11 1.97585 0.00026 0.00155 -0.00401 -0.00274 1.97311 A12 1.85993 0.00421 0.00136 0.01999 0.02162 1.88155 A13 2.20966 -0.00912 -0.00108 -0.03880 -0.03951 2.17015 A14 2.06726 0.00180 0.00525 0.02451 0.02508 2.09234 A15 2.00321 0.00768 -0.00354 0.02062 0.01745 2.02067 A16 2.11648 0.00475 0.00251 0.02473 0.02679 2.14326 A17 2.13905 -0.00543 -0.00137 -0.01880 -0.02426 2.11479 A18 2.01118 0.00158 0.00046 0.01083 0.01058 2.02176 A19 1.99723 0.01137 -0.00080 0.03685 0.02967 2.02690 A20 1.99187 -0.00118 0.00269 -0.01101 -0.01480 1.97707 A21 1.80398 0.00096 0.00339 0.03369 0.03239 1.83637 A22 2.13497 -0.01395 -0.00784 -0.11359 -0.12246 2.01251 A23 1.69587 0.00319 0.00808 0.10356 0.11082 1.80670 A24 1.74740 0.00203 -0.00003 0.01015 0.01501 1.76240 A25 1.82002 0.00073 0.00695 0.03957 0.04234 1.86236 A26 1.93658 -0.00432 -0.00004 -0.00879 -0.01456 1.92203 A27 1.95290 0.00195 0.00165 -0.01028 -0.01101 1.94188 A28 1.74006 0.01597 0.00547 0.13534 0.14113 1.88119 A29 2.11543 -0.01060 -0.01312 -0.12377 -0.13517 1.98026 A30 1.88633 -0.00267 0.00003 -0.01514 -0.01095 1.87539 D1 1.31432 0.00286 0.00463 0.04725 0.05168 1.36600 D2 -0.69093 0.00130 0.00454 0.03928 0.04364 -0.64730 D3 -2.77728 0.00201 0.00514 0.04106 0.04521 -2.73206 D4 -0.69649 0.00371 0.00504 0.05876 0.06385 -0.63263 D5 -2.70174 0.00214 0.00495 0.05078 0.05581 -2.64593 D6 1.49510 0.00285 0.00555 0.05257 0.05739 1.55249 D7 -2.80547 0.00209 0.00535 0.04721 0.05226 -2.75321 D8 1.47246 0.00052 0.00526 0.03923 0.04421 1.51668 D9 -0.61388 0.00123 0.00586 0.04102 0.04579 -0.56809 D10 2.04000 -0.00359 -0.00379 -0.06050 -0.06598 1.97403 D11 -0.54109 0.00715 0.00957 0.11634 0.12685 -0.41425 D12 -2.42101 0.00472 0.00692 0.09046 0.09770 -2.32332 D13 -2.22539 -0.00454 -0.00319 -0.07095 -0.07608 -2.30147 D14 1.47670 0.00620 0.01017 0.10589 0.11675 1.59344 D15 -0.40322 0.00377 0.00753 0.08000 0.08760 -0.31563 D16 -0.06315 -0.00573 -0.00393 -0.07884 -0.08432 -0.14747 D17 -2.64424 0.00501 0.00943 0.09800 0.10850 -2.53574 D18 1.75902 0.00259 0.00678 0.07212 0.07935 1.83837 D19 1.11245 -0.01069 -0.00317 -0.08383 -0.08768 1.02477 D20 2.97081 0.00615 0.00599 0.08535 0.09106 3.06187 D21 -1.20400 0.00107 0.00711 0.05285 0.06020 -1.14380 D22 -3.03635 -0.00874 -0.00312 -0.07455 -0.07827 -3.11461 D23 -1.17798 0.00810 0.00604 0.09464 0.10047 -1.07751 D24 0.93039 0.00302 0.00715 0.06213 0.06961 1.00000 D25 -1.01438 -0.00777 -0.00195 -0.06747 -0.06993 -1.08432 D26 0.84399 0.00908 0.00720 0.10172 0.10880 0.95279 D27 2.95236 0.00399 0.00832 0.06921 0.07794 3.03030 D28 0.03690 -0.00030 0.00072 0.00435 0.00522 0.04212 D29 -2.90132 -0.00602 -0.00707 -0.09926 -0.10633 -3.00764 D30 -3.01611 -0.00594 -0.00523 -0.08866 -0.09158 -3.10770 D31 0.32886 -0.01165 -0.01301 -0.19227 -0.20313 0.12572 D32 -0.97646 0.00589 0.00614 0.12079 0.13108 -0.84538 D33 -2.97842 0.00459 0.00298 0.06961 0.06898 -2.90944 D34 1.24286 0.00107 0.00531 0.04771 0.05653 1.29939 D35 2.24343 0.00172 0.00076 0.04163 0.04524 2.28867 D36 0.24146 0.00042 -0.00240 -0.00955 -0.01685 0.22461 D37 -1.82044 -0.00310 -0.00007 -0.03144 -0.02931 -1.84974 D38 0.23996 0.00748 0.01249 0.14883 0.16059 0.40054 D39 2.76999 0.00131 0.00088 -0.00180 0.00359 2.77358 D40 -1.64911 0.00153 0.00483 0.04640 0.04695 -1.60216 D41 -2.70960 0.00168 0.00479 0.04922 0.05430 -2.65531 D42 -0.17957 -0.00450 -0.00683 -0.10141 -0.10270 -0.28227 D43 1.68451 -0.00427 -0.00288 -0.05321 -0.05934 1.62517 Item Value Threshold Converged? Maximum Force 0.047820 0.000450 NO RMS Force 0.008320 0.000300 NO Maximum Displacement 0.225436 0.001800 NO RMS Displacement 0.061897 0.001200 NO Predicted change in Energy=-2.683414D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882601 -0.278797 -0.105919 2 1 0 -1.652769 -0.824883 -1.043005 3 1 0 -1.360253 -0.828591 0.700175 4 6 0 -3.408217 -0.361623 0.086524 5 1 0 -3.665224 -1.361767 0.485318 6 1 0 -3.922597 -0.290576 -0.896100 7 6 0 -3.524373 2.103211 0.271834 8 6 0 -2.271713 2.268760 -0.167206 9 1 0 -4.308945 2.835632 0.163552 10 1 0 -1.930614 3.184743 -0.642211 11 6 0 -1.288630 1.150110 -0.133075 12 1 0 -0.450165 1.251279 -0.807122 13 1 0 -0.770222 1.279820 0.881267 14 6 0 -3.923222 0.795068 0.974627 15 1 0 -5.042993 0.766193 1.034991 16 1 0 -3.539169 0.714113 1.990519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108676 0.000000 3 H 1.106756 1.767556 0.000000 4 C 1.539935 2.138234 2.188328 0.000000 5 H 2.167979 2.583407 2.375570 1.106967 0.000000 6 H 2.187717 2.336490 3.066457 1.111389 1.766920 7 C 2.917546 3.715567 3.669107 2.474518 3.474404 8 C 2.577830 3.274254 3.343156 2.876619 3.943144 9 H 3.957199 4.680856 4.733843 3.322602 4.258646 10 H 3.505142 4.039174 4.270147 3.910381 4.995092 11 C 1.547680 2.204805 2.148183 2.612702 3.512853 12 H 2.210133 2.410880 2.725080 3.485703 4.339932 13 H 2.154346 2.985210 2.196890 3.207019 3.939009 14 C 2.546547 3.442388 3.046375 1.546574 2.226639 15 H 3.518772 4.282898 4.027159 2.200921 2.593955 16 H 2.850463 3.889638 2.965232 2.190788 2.567255 6 7 8 9 10 6 H 0.000000 7 C 2.693115 0.000000 8 C 3.131598 1.337655 0.000000 9 H 3.323447 1.078758 2.140341 0.000000 10 H 4.013763 2.131961 1.086739 2.535270 0.000000 11 C 3.097671 2.463919 1.489629 3.471495 2.193421 12 H 3.800396 3.367593 2.182383 4.282822 2.440739 13 H 3.944951 2.938491 2.081291 3.931695 2.701153 14 C 2.162925 1.537607 2.490590 2.229467 3.506451 15 H 2.470053 2.162460 3.373868 2.362373 4.283608 16 H 3.080420 2.209907 2.946040 2.903653 3.952560 11 12 13 14 15 11 C 0.000000 12 H 1.080554 0.000000 13 H 1.146499 1.718694 0.000000 14 C 2.879954 3.929998 3.191412 0.000000 15 H 3.950571 4.972198 4.306277 1.121769 0.000000 16 H 3.124847 4.202057 3.036039 1.089076 1.782479 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 -0.506206 1.360035 -0.019685 2 1 0 -0.849300 2.011536 -0.848536 3 1 0 -0.583025 1.973283 0.898429 4 6 0 0.965009 1.013834 -0.314760 5 1 0 1.599146 1.877116 -0.035494 6 1 0 1.114013 0.874708 -1.407292 7 6 0 0.441111 -1.397327 -0.127477 8 6 0 -0.879748 -1.187244 -0.150242 9 1 0 0.918735 -2.305220 -0.461129 10 1 0 -1.590285 -1.941694 -0.477267 11 6 0 -1.453256 0.150336 0.167502 12 1 0 -2.450635 0.326576 -0.209024 13 1 0 -1.652146 0.095570 1.295290 14 6 0 1.382895 -0.297704 0.390316 15 1 0 2.429181 -0.576850 0.097525 16 1 0 1.365491 -0.186601 1.473570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6096672 4.5511406 2.5625493 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 146.2211933899 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956357 -0.000261 -0.001510 0.292196 Ang= -33.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.436009625665E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0002 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 -0.000383351 0.000893556 -0.006788922 2 1 0.003322367 0.002983761 -0.000040684 3 1 -0.002277903 -0.001578187 0.000104484 4 6 0.001316934 0.004824629 0.003625274 5 1 -0.001488273 0.003909902 0.002336385 6 1 0.002105868 -0.000551844 0.000902291 7 6 0.000100888 -0.014615639 0.017129259 8 6 -0.008598340 -0.003051684 -0.014969640 9 1 0.000387916 0.002413583 0.002212196 10 1 -0.000321000 0.000728830 0.000616845 11 6 0.004765674 -0.004056615 0.036917033 12 1 0.001115609 0.000193604 -0.013333224 13 1 -0.002408153 -0.001718762 -0.007771680 14 6 -0.009019508 0.008914426 -0.026484563 15 1 0.007823234 -0.002391772 0.001932206 16 1 0.003558037 0.003102212 0.003612740 ------------------------------------------------------------------- Cartesian Forces: Max 0.036917033 RMS 0.008643496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019156869 RMS 0.003362949 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.10D-02 DEPred=-2.68D-02 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 1.4270D+00 1.9498D+00 Trust test= 7.81D-01 RLast= 6.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00699 0.01320 0.01809 0.02723 Eigenvalues --- 0.02870 0.03082 0.03564 0.04582 0.04771 Eigenvalues --- 0.05150 0.05877 0.06373 0.07675 0.08096 Eigenvalues --- 0.08444 0.08781 0.10033 0.11073 0.11918 Eigenvalues --- 0.12849 0.15844 0.16189 0.18358 0.19803 Eigenvalues --- 0.21742 0.26709 0.27242 0.27938 0.29682 Eigenvalues --- 0.31093 0.32613 0.32854 0.32859 0.33049 Eigenvalues --- 0.33054 0.33167 0.34950 0.35553 0.39260 Eigenvalues --- 0.433491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.93342413D-03 EMin= 3.42910030D-03 Quartic linear search produced a step of 0.18030. Iteration 1 RMS(Cart)= 0.03680897 RMS(Int)= 0.00232825 Iteration 2 RMS(Cart)= 0.00193213 RMS(Int)= 0.00143607 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00143607 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143607 Iteration 1 RMS(Cart)= 0.00007173 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00001544 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09509 -0.00075 -0.00003 -0.00255 -0.00257 2.09252 R2 2.09146 -0.00022 0.00005 -0.00068 -0.00063 2.09083 R3 2.91005 -0.00085 0.00143 -0.00486 -0.00307 2.90698 R4 2.92469 -0.00594 0.00545 -0.02025 -0.01412 2.91057 R5 2.09186 -0.00235 -0.00044 -0.00815 -0.00859 2.08327 R6 2.10022 -0.00181 -0.00002 -0.00609 -0.00611 2.09411 R7 2.92260 -0.00753 0.00324 -0.02418 -0.02089 2.90171 R8 2.52780 -0.00219 0.00000 0.00000 0.00000 2.52780 R9 2.03856 0.00113 0.00463 0.00710 0.01173 2.05029 R10 2.90566 -0.01916 0.02649 -0.10649 -0.08097 2.82469 R11 2.05364 0.00024 -0.00410 -0.00068 -0.00478 2.04886 R12 2.81499 0.00312 -0.01441 0.00908 -0.00496 2.81003 R13 2.04195 0.00920 -0.00116 0.03032 0.02916 2.07111 R14 2.16657 -0.00816 -0.01605 -0.03265 -0.04870 2.11787 R15 2.11984 -0.00764 0.00516 -0.02136 -0.01621 2.10363 R16 2.05805 0.00439 0.00382 0.01769 0.02151 2.07956 A1 1.84740 -0.00033 -0.00057 0.00199 0.00162 1.84902 A2 1.85929 0.00277 0.00157 0.02980 0.03130 1.89059 A3 1.93946 -0.00066 -0.00367 -0.02319 -0.02720 1.91226 A4 1.92819 -0.00024 -0.00478 -0.01042 -0.01532 1.91288 A5 1.86532 0.00110 0.00133 0.01627 0.01783 1.88316 A6 2.01758 -0.00253 0.00550 -0.01402 -0.00818 2.00939 A7 1.90036 -0.00050 0.00522 0.01136 0.01702 1.91738 A8 1.92260 0.00001 -0.00157 -0.00302 -0.00530 1.91730 A9 1.94060 0.00261 -0.00631 0.01301 0.00713 1.94773 A10 1.84297 0.00101 -0.00055 0.00770 0.00718 1.85014 A11 1.97311 -0.00175 -0.00049 -0.03214 -0.03304 1.94006 A12 1.88155 -0.00146 0.00390 0.00280 0.00688 1.88843 A13 2.17015 -0.00136 -0.00712 -0.01496 -0.02113 2.14902 A14 2.09234 0.00126 0.00452 0.00703 0.00832 2.10066 A15 2.02067 0.00008 0.00315 0.00775 0.01176 2.03243 A16 2.14326 -0.00077 0.00483 -0.00454 -0.00057 2.14269 A17 2.11479 0.00010 -0.00437 0.00307 -0.00437 2.11042 A18 2.02176 0.00088 0.00191 0.00724 0.00829 2.03005 A19 2.02690 -0.00265 0.00535 -0.01894 -0.01847 2.00843 A20 1.97707 -0.00150 -0.00267 -0.03451 -0.04306 1.93401 A21 1.83637 0.00212 0.00584 0.03719 0.04182 1.87819 A22 2.01251 -0.00009 -0.02208 -0.04094 -0.06730 1.94521 A23 1.80670 0.00188 0.01998 0.04883 0.06881 1.87550 A24 1.76240 0.00179 0.00271 0.04097 0.04675 1.80916 A25 1.86236 0.00202 0.00763 0.03003 0.03452 1.89688 A26 1.92203 0.00017 -0.00262 -0.00373 -0.00989 1.91213 A27 1.94188 -0.00053 -0.00199 -0.01293 -0.01461 1.92728 A28 1.88119 0.00059 0.02545 0.04449 0.07046 1.95165 A29 1.98026 -0.00228 -0.02437 -0.04665 -0.07017 1.91010 A30 1.87539 0.00009 -0.00197 -0.00897 -0.00944 1.86594 D1 1.36600 0.00307 0.00932 0.06394 0.07311 1.43911 D2 -0.64730 0.00214 0.00787 0.04991 0.05768 -0.58961 D3 -2.73206 0.00229 0.00815 0.04005 0.04798 -2.68408 D4 -0.63263 0.00206 0.01151 0.05051 0.06195 -0.57068 D5 -2.64593 0.00113 0.01006 0.03649 0.04653 -2.59940 D6 1.55249 0.00128 0.01035 0.02663 0.03683 1.58932 D7 -2.75321 0.00264 0.00942 0.04740 0.05628 -2.69693 D8 1.51668 0.00171 0.00797 0.03337 0.04085 1.55753 D9 -0.56809 0.00186 0.00826 0.02351 0.03115 -0.53694 D10 1.97403 -0.00061 -0.01190 -0.03096 -0.04248 1.93155 D11 -0.41425 0.00435 0.02287 0.09705 0.11919 -0.29506 D12 -2.32332 0.00173 0.01761 0.04360 0.06153 -2.26179 D13 -2.30147 -0.00071 -0.01372 -0.03130 -0.04476 -2.34623 D14 1.59344 0.00424 0.02105 0.09671 0.11691 1.71035 D15 -0.31563 0.00163 0.01579 0.04326 0.05925 -0.25638 D16 -0.14747 -0.00189 -0.01520 -0.04179 -0.05653 -0.20400 D17 -2.53574 0.00306 0.01956 0.08622 0.10513 -2.43061 D18 1.83837 0.00045 0.01431 0.03277 0.04747 1.88585 D19 1.02477 0.00062 -0.01581 -0.01585 -0.03271 0.99206 D20 3.06187 0.00254 0.01642 0.05181 0.06732 3.12919 D21 -1.14380 0.00242 0.01085 0.03000 0.04049 -1.10330 D22 -3.11461 0.00066 -0.01411 -0.01475 -0.02939 3.13918 D23 -1.07751 0.00258 0.01811 0.05291 0.07064 -1.00687 D24 1.00000 0.00246 0.01255 0.03110 0.04381 1.04382 D25 -1.08432 -0.00003 -0.01261 -0.02181 -0.03500 -1.11932 D26 0.95279 0.00189 0.01962 0.04585 0.06502 1.01781 D27 3.03030 0.00177 0.01405 0.02403 0.03820 3.06850 D28 0.04212 -0.00007 0.00094 -0.01805 -0.01780 0.02432 D29 -3.00764 -0.00302 -0.01917 -0.09696 -0.11687 -3.12452 D30 -3.10770 -0.00182 -0.01651 -0.04506 -0.06124 3.11425 D31 0.12572 -0.00477 -0.03662 -0.12397 -0.16031 -0.03458 D32 -0.84538 0.00308 0.02363 0.08289 0.10778 -0.73760 D33 -2.90944 0.00152 0.01244 0.04863 0.05882 -2.85061 D34 1.29939 0.00240 0.01019 0.05815 0.06901 1.36840 D35 2.28867 0.00147 0.00816 0.05801 0.06701 2.35568 D36 0.22461 -0.00009 -0.00304 0.02376 0.01805 0.24266 D37 -1.84974 0.00078 -0.00528 0.03327 0.02824 -1.82151 D38 0.40054 0.00430 0.02895 0.10262 0.13057 0.53111 D39 2.77358 -0.00139 0.00065 -0.02500 -0.02152 2.75205 D40 -1.60216 0.00179 0.00847 0.03486 0.04194 -1.56022 D41 -2.65531 0.00162 0.00979 0.02952 0.03803 -2.61728 D42 -0.28227 -0.00407 -0.01852 -0.09810 -0.11406 -0.39633 D43 1.62517 -0.00088 -0.01070 -0.03825 -0.05060 1.57457 Item Value Threshold Converged? Maximum Force 0.019231 0.000450 NO RMS Force 0.003373 0.000300 NO Maximum Displacement 0.133354 0.001800 NO RMS Displacement 0.037073 0.001200 NO Predicted change in Energy=-5.846068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877544 -0.277420 -0.092274 2 1 0 -1.605862 -0.785523 -1.037876 3 1 0 -1.386514 -0.853898 0.714406 4 6 0 -3.404792 -0.352801 0.075734 5 1 0 -3.686575 -1.328166 0.505379 6 1 0 -3.895495 -0.302804 -0.916597 7 6 0 -3.521980 2.096009 0.304219 8 6 0 -2.286801 2.242110 -0.188029 9 1 0 -4.283159 2.865973 0.234120 10 1 0 -1.952521 3.151945 -0.673801 11 6 0 -1.287991 1.145462 -0.083488 12 1 0 -0.501772 1.245865 -0.840432 13 1 0 -0.741150 1.279970 0.885483 14 6 0 -3.936933 0.804856 0.932747 15 1 0 -5.043685 0.724699 1.021475 16 1 0 -3.528933 0.746415 1.953104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107314 0.000000 3 H 1.106421 1.767281 0.000000 4 C 1.538310 2.159519 2.175418 0.000000 5 H 2.175742 2.646784 2.357733 1.102422 0.000000 6 H 2.179973 2.343106 3.042837 1.108156 1.765511 7 C 2.914540 3.711597 3.664753 2.462237 3.434026 8 C 2.554348 3.217527 3.348159 2.837788 3.897057 9 H 3.971705 4.703118 4.739057 3.340228 4.245032 10 H 3.479129 3.969431 4.277179 3.867058 4.946595 11 C 1.540209 2.177293 2.154943 2.598267 3.495541 12 H 2.184693 2.320460 2.758494 3.438404 4.310431 13 H 2.161680 2.951830 2.235878 3.227480 3.952516 14 C 2.542257 3.441882 3.050208 1.535518 2.189772 15 H 3.502732 4.282560 3.995141 2.177476 2.514429 16 H 2.821152 3.871821 2.947089 2.179038 2.534688 6 7 8 9 10 6 H 0.000000 7 C 2.717390 0.000000 8 C 3.097628 1.337655 0.000000 9 H 3.393462 1.084966 2.133743 0.000000 10 H 3.971069 2.129489 1.084213 2.517533 0.000000 11 C 3.096874 2.458569 1.487006 3.468726 2.194549 12 H 3.731157 3.339854 2.145801 4.251859 2.401163 13 H 3.962646 2.955808 2.113570 3.935163 2.720860 14 C 2.156084 1.494761 2.458613 2.203669 3.468100 15 H 2.475929 2.170377 3.371327 2.404866 4.280278 16 H 3.077404 2.130792 2.892136 2.831305 3.895161 11 12 13 14 15 11 C 0.000000 12 H 1.095986 0.000000 13 H 1.120728 1.742770 0.000000 14 C 2.857558 3.890885 3.231253 0.000000 15 H 3.937413 4.936323 4.340348 1.113192 0.000000 16 H 3.054303 4.149337 3.032529 1.100458 1.778448 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 -0.838828 1.183318 -0.011773 2 1 0 -1.372219 1.691096 -0.838694 3 1 0 -1.047008 1.780465 0.896106 4 6 0 0.668646 1.216024 -0.316487 5 1 0 1.091877 2.186425 -0.009028 6 1 0 0.833235 1.143572 -1.409954 7 6 0 0.788623 -1.233145 -0.093354 8 6 0 -0.540965 -1.347683 -0.184996 9 1 0 1.473072 -2.025304 -0.378249 10 1 0 -1.029613 -2.251540 -0.531091 11 6 0 -1.433122 -0.221844 0.199360 12 1 0 -2.414408 -0.305873 -0.281477 13 1 0 -1.662874 -0.332390 1.290701 14 6 0 1.406986 0.050730 0.357871 15 1 0 2.490011 0.099673 0.105166 16 1 0 1.329890 0.129471 1.452797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6624263 4.6092803 2.5932231 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 146.7178444893 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991733 -0.000844 0.000767 -0.128312 Ang= -14.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139329785273E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9999 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 -0.000280413 -0.003248601 -0.002255423 2 1 0.000575075 0.000452802 0.000091435 3 1 -0.000741762 -0.001168582 0.000125574 4 6 0.002342458 0.000201180 -0.001083980 5 1 -0.000395794 -0.000169036 0.001232054 6 1 0.000818864 -0.000666765 -0.000679630 7 6 -0.002782690 0.005175585 -0.002593202 8 6 -0.005655075 0.003375581 -0.001513770 9 1 0.000712897 0.001235546 0.001049971 10 1 0.000238314 0.001305049 -0.000201850 11 6 0.006997304 -0.003313213 0.009697983 12 1 0.001746144 -0.000597601 -0.005909318 13 1 -0.001070127 0.000551481 -0.001240621 14 6 -0.006553134 -0.003507033 -0.001648611 15 1 0.003476280 0.001255423 0.000518656 16 1 0.000571659 -0.000881815 0.004410733 ------------------------------------------------------------------- Cartesian Forces: Max 0.009697983 RMS 0.002914727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008952418 RMS 0.001625269 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.75D-03 DEPred=-5.85D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 2.4000D+00 1.4990D+00 Trust test= 9.84D-01 RLast= 5.00D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00662 0.01303 0.01791 0.02665 Eigenvalues --- 0.02864 0.03186 0.03606 0.04565 0.04760 Eigenvalues --- 0.05159 0.05937 0.06222 0.07716 0.08164 Eigenvalues --- 0.08694 0.08759 0.10112 0.11335 0.11414 Eigenvalues --- 0.12632 0.15796 0.16247 0.18656 0.20194 Eigenvalues --- 0.21755 0.26732 0.27127 0.27952 0.29233 Eigenvalues --- 0.31827 0.32636 0.32854 0.32872 0.33012 Eigenvalues --- 0.33054 0.33114 0.35139 0.35496 0.39653 Eigenvalues --- 0.446541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21024811D-03 EMin= 3.38811150D-03 Quartic linear search produced a step of 0.10586. Iteration 1 RMS(Cart)= 0.02052378 RMS(Int)= 0.00041963 Iteration 2 RMS(Cart)= 0.00035279 RMS(Int)= 0.00021608 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021608 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09252 -0.00014 -0.00027 -0.00045 -0.00072 2.09180 R2 2.09083 0.00037 -0.00007 0.00124 0.00117 2.09200 R3 2.90698 0.00048 -0.00033 -0.00063 -0.00098 2.90600 R4 2.91057 0.00272 -0.00149 0.00978 0.00841 2.91898 R5 2.08327 0.00073 -0.00091 0.00251 0.00160 2.08487 R6 2.09411 0.00022 -0.00065 0.00077 0.00012 2.09423 R7 2.90171 0.00328 -0.00221 0.01179 0.00951 2.91122 R8 2.52780 0.00132 0.00000 0.00000 0.00000 2.52780 R9 2.05029 0.00031 0.00124 -0.00030 0.00094 2.05123 R10 2.82469 0.00519 -0.00857 0.01813 0.00937 2.83406 R11 2.04886 0.00126 -0.00051 0.00432 0.00381 2.05268 R12 2.81003 0.00895 -0.00052 0.02257 0.02221 2.83224 R13 2.07111 0.00528 0.00309 0.01746 0.02054 2.09166 R14 2.11787 -0.00153 -0.00516 -0.00307 -0.00823 2.10964 R15 2.10363 -0.00351 -0.00172 -0.01290 -0.01462 2.08901 R16 2.07956 0.00435 0.00228 0.01361 0.01589 2.09546 A1 1.84902 -0.00023 0.00017 -0.00132 -0.00110 1.84792 A2 1.89059 0.00057 0.00331 0.00334 0.00660 1.89718 A3 1.91226 0.00003 -0.00288 -0.00491 -0.00783 1.90443 A4 1.91288 -0.00040 -0.00162 -0.00529 -0.00687 1.90601 A5 1.88316 0.00087 0.00189 0.01294 0.01490 1.89805 A6 2.00939 -0.00081 -0.00087 -0.00463 -0.00548 2.00391 A7 1.91738 -0.00061 0.00180 -0.00277 -0.00078 1.91660 A8 1.91730 -0.00106 -0.00056 -0.00977 -0.01063 1.90667 A9 1.94773 0.00222 0.00075 0.01438 0.01518 1.96291 A10 1.85014 0.00050 0.00076 0.00093 0.00172 1.85186 A11 1.94006 -0.00110 -0.00350 -0.01328 -0.01683 1.92324 A12 1.88843 -0.00005 0.00073 0.00985 0.01065 1.89908 A13 2.14902 0.00005 -0.00224 0.00136 -0.00072 2.14830 A14 2.10066 -0.00161 0.00088 -0.00735 -0.00696 2.09370 A15 2.03243 0.00156 0.00124 0.00688 0.00827 2.04069 A16 2.14269 -0.00072 -0.00006 -0.00779 -0.00798 2.13471 A17 2.11042 0.00086 -0.00046 0.01207 0.01129 2.12171 A18 2.03005 -0.00014 0.00088 -0.00434 -0.00360 2.02645 A19 2.00843 -0.00055 -0.00195 -0.00263 -0.00513 2.00331 A20 1.93401 -0.00115 -0.00456 -0.01370 -0.01922 1.91479 A21 1.87819 0.00101 0.00443 0.01307 0.01752 1.89571 A22 1.94521 0.00039 -0.00712 -0.00976 -0.01777 1.92744 A23 1.87550 -0.00040 0.00728 -0.00194 0.00531 1.88081 A24 1.80916 0.00092 0.00495 0.01889 0.02428 1.83344 A25 1.89688 0.00009 0.00365 0.00502 0.00825 1.90513 A26 1.91213 0.00165 -0.00105 0.01132 0.00997 1.92211 A27 1.92728 -0.00099 -0.00155 -0.00172 -0.00307 1.92420 A28 1.95165 -0.00133 0.00746 -0.01269 -0.00511 1.94653 A29 1.91010 0.00116 -0.00743 0.00736 -0.00007 1.91003 A30 1.86594 -0.00061 -0.00100 -0.00949 -0.01043 1.85551 D1 1.43911 0.00041 0.00774 0.01751 0.02523 1.46434 D2 -0.58961 0.00077 0.00611 0.02366 0.02972 -0.55989 D3 -2.68408 0.00011 0.00508 0.00854 0.01365 -2.67043 D4 -0.57068 0.00058 0.00656 0.02006 0.02661 -0.54407 D5 -2.59940 0.00094 0.00493 0.02621 0.03110 -2.56830 D6 1.58932 0.00028 0.00390 0.01109 0.01503 1.60434 D7 -2.69693 0.00032 0.00596 0.01044 0.01626 -2.68068 D8 1.55753 0.00068 0.00432 0.01660 0.02075 1.57828 D9 -0.53694 0.00002 0.00330 0.00147 0.00468 -0.53226 D10 1.93155 0.00001 -0.00450 0.00357 -0.00076 1.93078 D11 -0.29506 0.00095 0.01262 0.03141 0.04383 -0.25123 D12 -2.26179 -0.00011 0.00651 0.00885 0.01546 -2.24633 D13 -2.34623 0.00022 -0.00474 0.00647 0.00186 -2.34437 D14 1.71035 0.00116 0.01238 0.03431 0.04646 1.75681 D15 -0.25638 0.00010 0.00627 0.01175 0.01808 -0.23830 D16 -0.20400 -0.00018 -0.00598 0.00632 0.00053 -0.20347 D17 -2.43061 0.00075 0.01113 0.03416 0.04513 -2.38548 D18 1.88585 -0.00031 0.00503 0.01160 0.01675 1.90260 D19 0.99206 0.00079 -0.00346 -0.01161 -0.01532 0.97674 D20 3.12919 0.00025 0.00713 -0.01697 -0.00996 3.11923 D21 -1.10330 -0.00009 0.00429 -0.02274 -0.01853 -1.12183 D22 3.13918 0.00080 -0.00311 -0.01446 -0.01775 3.12143 D23 -1.00687 0.00026 0.00748 -0.01982 -0.01239 -1.01927 D24 1.04382 -0.00008 0.00464 -0.02560 -0.02096 1.02286 D25 -1.11932 0.00077 -0.00371 -0.01489 -0.01883 -1.13815 D26 1.01781 0.00022 0.00688 -0.02025 -0.01347 1.00434 D27 3.06850 -0.00011 0.00404 -0.02602 -0.02204 3.04647 D28 0.02432 -0.00035 -0.00188 -0.02973 -0.03170 -0.00739 D29 -3.12452 -0.00054 -0.01237 -0.04007 -0.05256 3.10610 D30 3.11425 -0.00036 -0.00648 -0.00811 -0.01458 3.09967 D31 -0.03458 -0.00055 -0.01697 -0.01845 -0.03544 -0.07002 D32 -0.73760 0.00126 0.01141 0.02861 0.03992 -0.69768 D33 -2.85061 -0.00002 0.00623 0.01916 0.02513 -2.82548 D34 1.36840 0.00081 0.00731 0.03401 0.04118 1.40958 D35 2.35568 0.00122 0.00709 0.04870 0.05578 2.41147 D36 0.24266 -0.00006 0.00191 0.03925 0.04100 0.28366 D37 -1.82151 0.00076 0.00299 0.05411 0.05705 -1.76446 D38 0.53111 0.00050 0.01382 0.00289 0.01666 0.54777 D39 2.75205 -0.00123 -0.00228 -0.02708 -0.02892 2.72313 D40 -1.56022 -0.00016 0.00444 -0.01067 -0.00626 -1.56648 D41 -2.61728 0.00032 0.00403 -0.00682 -0.00300 -2.62028 D42 -0.39633 -0.00141 -0.01207 -0.03679 -0.04858 -0.44491 D43 1.57457 -0.00033 -0.00536 -0.02039 -0.02591 1.54866 Item Value Threshold Converged? Maximum Force 0.008999 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.077279 0.001800 NO RMS Displacement 0.020523 0.001200 NO Predicted change in Energy=-6.914541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869060 -0.285277 -0.087693 2 1 0 -1.589978 -0.786273 -1.034484 3 1 0 -1.389632 -0.872978 0.718715 4 6 0 -3.396605 -0.354839 0.075292 5 1 0 -3.681371 -1.322788 0.521588 6 1 0 -3.872389 -0.325785 -0.925176 7 6 0 -3.527756 2.107949 0.312325 8 6 0 -2.294519 2.240948 -0.188432 9 1 0 -4.270907 2.898247 0.275015 10 1 0 -1.960104 3.153584 -0.673361 11 6 0 -1.280471 1.142817 -0.078479 12 1 0 -0.519562 1.238118 -0.876644 13 1 0 -0.719957 1.291108 0.875525 14 6 0 -3.951642 0.805497 0.923145 15 1 0 -5.052153 0.730802 0.996157 16 1 0 -3.565602 0.741563 1.960677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106931 0.000000 3 H 1.107040 1.766738 0.000000 4 C 1.537789 2.163709 2.170346 0.000000 5 H 2.175344 2.661416 2.343770 1.103266 0.000000 6 H 2.171714 2.330965 3.027520 1.108220 1.767379 7 C 2.939186 3.734354 3.690887 2.477642 3.440544 8 C 2.563781 3.221218 3.367234 2.832358 3.889434 9 H 4.004404 4.741081 4.766629 3.374443 4.269131 10 H 3.489565 3.973648 4.298432 3.864331 4.942527 11 C 1.544660 2.175115 2.170452 2.597045 3.493366 12 H 2.182732 2.295400 2.785483 3.423605 4.302363 13 H 2.175596 2.953063 2.270754 3.242524 3.965816 14 C 2.559048 3.455937 3.069684 1.540552 2.182633 15 H 3.512724 4.290883 4.007885 2.183449 2.514257 16 H 2.851048 3.899790 2.980613 2.187541 2.519111 6 7 8 9 10 6 H 0.000000 7 C 2.751952 0.000000 8 C 3.101706 1.337655 0.000000 9 H 3.463186 1.085466 2.133761 0.000000 10 H 3.978223 2.126609 1.086230 2.510862 0.000000 11 C 3.097051 2.476792 1.498758 3.485570 2.204307 12 H 3.699945 3.349550 2.151691 4.260861 2.405306 13 H 3.974254 2.977946 2.124487 3.943698 2.721365 14 C 2.168495 1.499720 2.458084 2.213957 3.468223 15 H 2.489929 2.165166 3.359812 2.414168 4.268247 16 H 3.092168 2.141380 2.912469 2.826694 3.915818 11 12 13 14 15 11 C 0.000000 12 H 1.106857 0.000000 13 H 1.116374 1.764388 0.000000 14 C 2.872662 3.899432 3.268313 0.000000 15 H 3.943372 4.930429 4.369945 1.105457 0.000000 16 H 3.088848 4.192292 3.094713 1.108868 1.772075 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 -1.074648 0.990002 -0.005048 2 1 0 -1.708110 1.367843 -0.830431 3 1 0 -1.392987 1.543925 0.899035 4 6 0 0.392989 1.328604 -0.315184 5 1 0 0.614997 2.360063 0.007309 6 1 0 0.548306 1.309396 -1.412297 7 6 0 1.036544 -1.053219 -0.088321 8 6 0 -0.243522 -1.428390 -0.188320 9 1 0 1.866782 -1.706909 -0.336575 10 1 0 -0.533626 -2.416633 -0.533442 11 6 0 -1.362543 -0.512798 0.206342 12 1 0 -2.294689 -0.792109 -0.321126 13 1 0 -1.578609 -0.685571 1.287894 14 6 0 1.376486 0.342316 0.343050 15 1 0 2.416200 0.607261 0.076904 16 1 0 1.309896 0.413642 1.447616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6545854 4.5608964 2.5720320 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 146.4355352146 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994520 -0.000080 -0.001305 -0.104538 Ang= -12.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211321066126E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9999 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 0.000073801 0.000634497 0.000299762 2 1 0.000042112 0.000077854 0.000191821 3 1 0.000036078 0.000341175 -0.000162963 4 6 0.000215049 0.001393019 0.000336378 5 1 -0.000219485 -0.000393360 0.000577629 6 1 -0.000126993 0.000248391 0.000226724 7 6 -0.000662548 0.000306408 -0.001110389 8 6 -0.000482040 0.000571140 0.000826876 9 1 0.000387493 -0.000229203 0.000229992 10 1 0.000625623 0.000059551 0.000231900 11 6 0.001754821 -0.000933817 0.001473786 12 1 -0.000742603 -0.000373846 -0.000687360 13 1 -0.001150355 0.000114464 -0.001483528 14 6 0.000098228 -0.001491351 -0.001029945 15 1 0.000209054 0.000149769 -0.000089228 16 1 -0.000058234 -0.000474691 0.000168546 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754821 RMS 0.000671055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830129 RMS 0.000367740 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -7.20D-04 DEPred=-6.91D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.5211D+00 6.0324D-01 Trust test= 1.04D+00 RLast= 2.01D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00615 0.01296 0.01710 0.02656 Eigenvalues --- 0.02888 0.03331 0.03569 0.04530 0.04755 Eigenvalues --- 0.05133 0.05887 0.06035 0.07826 0.08309 Eigenvalues --- 0.08679 0.08888 0.10149 0.11032 0.11330 Eigenvalues --- 0.12644 0.15827 0.16225 0.18621 0.20202 Eigenvalues --- 0.21773 0.26778 0.27232 0.28001 0.28862 Eigenvalues --- 0.31899 0.32814 0.32850 0.32936 0.32961 Eigenvalues --- 0.33073 0.34296 0.35064 0.35513 0.39453 Eigenvalues --- 0.453371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18120825D-04 EMin= 3.39331544D-03 Quartic linear search produced a step of 0.09593. Iteration 1 RMS(Cart)= 0.01115349 RMS(Int)= 0.00007495 Iteration 2 RMS(Cart)= 0.00008640 RMS(Int)= 0.00001696 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001696 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09180 -0.00019 -0.00007 -0.00065 -0.00072 2.09108 R2 2.09200 -0.00028 0.00011 -0.00095 -0.00084 2.09116 R3 2.90600 -0.00012 -0.00009 -0.00075 -0.00085 2.90515 R4 2.91898 -0.00103 0.00081 -0.00442 -0.00361 2.91538 R5 2.08487 0.00064 0.00015 0.00204 0.00220 2.08707 R6 2.09423 -0.00014 0.00001 -0.00053 -0.00052 2.09371 R7 2.91122 -0.00172 0.00091 -0.00707 -0.00616 2.90507 R8 2.52780 0.00005 0.00000 0.00000 0.00000 2.52780 R9 2.05123 -0.00044 0.00009 -0.00144 -0.00135 2.04988 R10 2.83406 0.00053 0.00090 0.00177 0.00266 2.83672 R11 2.05268 0.00014 0.00037 0.00055 0.00091 2.05359 R12 2.83224 0.00021 0.00213 0.00050 0.00264 2.83488 R13 2.09166 -0.00005 0.00197 0.00003 0.00200 2.09366 R14 2.10964 -0.00183 -0.00079 -0.00593 -0.00672 2.10292 R15 2.08901 -0.00022 -0.00140 -0.00102 -0.00242 2.08659 R16 2.09546 0.00016 0.00152 0.00048 0.00201 2.09746 A1 1.84792 0.00001 -0.00011 -0.00019 -0.00030 1.84762 A2 1.89718 -0.00002 0.00063 0.00011 0.00075 1.89793 A3 1.90443 -0.00006 -0.00075 -0.00102 -0.00177 1.90266 A4 1.90601 0.00017 -0.00066 0.00144 0.00079 1.90680 A5 1.89805 -0.00017 0.00143 -0.00248 -0.00103 1.89702 A6 2.00391 0.00006 -0.00053 0.00199 0.00142 2.00533 A7 1.91660 0.00014 -0.00007 0.00047 0.00043 1.91703 A8 1.90667 -0.00002 -0.00102 0.00178 0.00074 1.90741 A9 1.96291 0.00026 0.00146 0.00229 0.00372 1.96663 A10 1.85186 0.00015 0.00016 0.00197 0.00213 1.85399 A11 1.92324 -0.00034 -0.00161 -0.00411 -0.00572 1.91752 A12 1.89908 -0.00020 0.00102 -0.00240 -0.00137 1.89772 A13 2.14830 0.00011 -0.00007 -0.00037 -0.00042 2.14788 A14 2.09370 -0.00026 -0.00067 0.00133 0.00059 2.09430 A15 2.04069 0.00015 0.00079 -0.00079 0.00002 2.04071 A16 2.13471 0.00058 -0.00077 0.00226 0.00150 2.13621 A17 2.12171 -0.00011 0.00108 0.00235 0.00339 2.12509 A18 2.02645 -0.00047 -0.00035 -0.00450 -0.00483 2.02162 A19 2.00331 0.00015 -0.00049 0.00165 0.00109 2.00440 A20 1.91479 -0.00023 -0.00184 -0.00285 -0.00473 1.91007 A21 1.89571 0.00004 0.00168 -0.00009 0.00160 1.89731 A22 1.92744 -0.00004 -0.00170 -0.00220 -0.00394 1.92350 A23 1.88081 -0.00029 0.00051 -0.00210 -0.00159 1.87923 A24 1.83344 0.00039 0.00233 0.00610 0.00845 1.84189 A25 1.90513 0.00021 0.00079 0.00257 0.00332 1.90845 A26 1.92211 0.00011 0.00096 0.00019 0.00116 1.92326 A27 1.92420 -0.00043 -0.00029 -0.00340 -0.00368 1.92052 A28 1.94653 -0.00014 -0.00049 -0.00246 -0.00293 1.94360 A29 1.91003 0.00021 -0.00001 0.00340 0.00339 1.91342 A30 1.85551 0.00002 -0.00100 -0.00044 -0.00144 1.85407 D1 1.46434 0.00013 0.00242 -0.00442 -0.00199 1.46235 D2 -0.55989 -0.00011 0.00285 -0.00807 -0.00522 -0.56511 D3 -2.67043 -0.00002 0.00131 -0.00777 -0.00645 -2.67688 D4 -0.54407 0.00004 0.00255 -0.00502 -0.00247 -0.54654 D5 -2.56830 -0.00021 0.00298 -0.00867 -0.00569 -2.57400 D6 1.60434 -0.00012 0.00144 -0.00837 -0.00692 1.59742 D7 -2.68068 0.00008 0.00156 -0.00428 -0.00273 -2.68341 D8 1.57828 -0.00017 0.00199 -0.00794 -0.00596 1.57231 D9 -0.53226 -0.00007 0.00045 -0.00763 -0.00719 -0.53945 D10 1.93078 0.00011 -0.00007 0.01818 0.01811 1.94890 D11 -0.25123 0.00023 0.00420 0.02219 0.02638 -0.22485 D12 -2.24633 -0.00013 0.00148 0.01650 0.01798 -2.22835 D13 -2.34437 0.00000 0.00018 0.01606 0.01625 -2.32811 D14 1.75681 0.00012 0.00446 0.02007 0.02451 1.78132 D15 -0.23830 -0.00024 0.00173 0.01438 0.01612 -0.22217 D16 -0.20347 0.00014 0.00005 0.01743 0.01749 -0.18598 D17 -2.38548 0.00026 0.00433 0.02143 0.02575 -2.35973 D18 1.90260 -0.00011 0.00161 0.01575 0.01736 1.91996 D19 0.97674 -0.00011 -0.00147 -0.00632 -0.00782 0.96892 D20 3.11923 -0.00008 -0.00096 -0.00756 -0.00853 3.11070 D21 -1.12183 -0.00024 -0.00178 -0.01002 -0.01180 -1.13364 D22 3.12143 0.00000 -0.00170 -0.00709 -0.00883 3.11260 D23 -1.01927 0.00004 -0.00119 -0.00834 -0.00954 -1.02880 D24 1.02286 -0.00013 -0.00201 -0.01080 -0.01281 1.01005 D25 -1.13815 -0.00012 -0.00181 -0.00839 -0.01022 -1.14837 D26 1.00434 -0.00008 -0.00129 -0.00964 -0.01093 0.99341 D27 3.04647 -0.00025 -0.00211 -0.01210 -0.01421 3.03226 D28 -0.00739 -0.00015 -0.00304 -0.00821 -0.01125 -0.01864 D29 3.10610 0.00002 -0.00504 -0.00378 -0.00881 3.09729 D30 3.09967 -0.00004 -0.00140 -0.00228 -0.00368 3.09599 D31 -0.07002 0.00013 -0.00340 0.00215 -0.00125 -0.07127 D32 -0.69768 0.00016 0.00383 0.00918 0.01300 -0.68468 D33 -2.82548 -0.00004 0.00241 0.00880 0.01120 -2.81428 D34 1.40958 -0.00012 0.00395 0.00869 0.01263 1.42221 D35 2.41147 0.00026 0.00535 0.01475 0.02010 2.43156 D36 0.28366 0.00007 0.00393 0.01437 0.01831 0.30196 D37 -1.76446 -0.00001 0.00547 0.01426 0.01973 -1.74473 D38 0.54777 -0.00044 0.00160 -0.01690 -0.01531 0.53246 D39 2.72313 -0.00067 -0.00277 -0.02126 -0.02402 2.69912 D40 -1.56648 -0.00038 -0.00060 -0.01632 -0.01692 -1.58339 D41 -2.62028 -0.00027 -0.00029 -0.01264 -0.01294 -2.63321 D42 -0.44491 -0.00050 -0.00466 -0.01700 -0.02165 -0.46656 D43 1.54866 -0.00021 -0.00249 -0.01206 -0.01454 1.53412 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.042607 0.001800 NO RMS Displacement 0.011148 0.001200 NO Predicted change in Energy=-6.485966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866930 -0.284164 -0.082382 2 1 0 -1.583204 -0.792018 -1.023678 3 1 0 -1.389129 -0.864039 0.730023 4 6 0 -3.394522 -0.354143 0.075652 5 1 0 -3.680723 -1.320559 0.527195 6 1 0 -3.867603 -0.328194 -0.925877 7 6 0 -3.527308 2.109571 0.316643 8 6 0 -2.293709 2.242287 -0.183298 9 1 0 -4.264593 2.904861 0.292018 10 1 0 -1.955579 3.156290 -0.664143 11 6 0 -1.278779 1.142075 -0.083716 12 1 0 -0.534341 1.233155 -0.899191 13 1 0 -0.707767 1.293573 0.859339 14 6 0 -3.956967 0.802727 0.917425 15 1 0 -5.057098 0.730308 0.978009 16 1 0 -3.583453 0.730964 1.960152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106550 0.000000 3 H 1.106594 1.765876 0.000000 4 C 1.537338 2.163592 2.170206 0.000000 5 H 2.176131 2.661606 2.345411 1.104428 0.000000 6 H 2.171662 2.333062 3.028525 1.107944 1.769500 7 C 2.940415 3.741018 3.685790 2.479031 3.440008 8 C 2.564231 3.227703 3.361797 2.832012 3.888763 9 H 4.007349 4.752664 4.760751 3.380081 4.272047 10 H 3.490419 3.982093 4.292739 3.865358 4.943438 11 C 1.542750 2.171847 2.167681 2.596234 3.493867 12 H 2.178354 2.284062 2.789843 3.413278 4.296015 13 H 2.172498 2.943099 2.266333 3.247735 3.972715 14 C 2.559141 3.456276 3.067087 1.537294 2.176449 15 H 3.511518 4.288609 4.007173 2.180469 2.510717 16 H 2.854625 3.901757 2.978642 2.182771 2.504311 6 7 8 9 10 6 H 0.000000 7 C 2.757236 0.000000 8 C 3.104181 1.337655 0.000000 9 H 3.477573 1.084750 2.132911 0.000000 10 H 3.983210 2.127884 1.086713 2.511773 0.000000 11 C 3.094016 2.480367 1.500156 3.487646 2.202729 12 H 3.680918 3.347269 2.150866 4.257741 2.402834 13 H 3.975133 2.984993 2.121877 3.945771 2.710673 14 C 2.164423 1.501129 2.459747 2.214664 3.470759 15 H 2.481956 2.163337 3.357236 2.413986 4.266318 16 H 3.087348 2.145887 2.922655 2.823553 3.926716 11 12 13 14 15 11 C 0.000000 12 H 1.107918 0.000000 13 H 1.112816 1.768094 0.000000 14 C 2.879259 3.898683 3.286579 0.000000 15 H 3.946202 4.922608 4.387257 1.104175 0.000000 16 H 3.107721 4.210121 3.130157 1.109929 1.770942 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 -1.064165 1.000539 0.000450 2 1 0 -1.697453 1.391761 -0.818296 3 1 0 -1.371878 1.550570 0.910027 4 6 0 0.405524 1.323535 -0.314348 5 1 0 0.641760 2.351542 0.012998 6 1 0 0.557230 1.305503 -1.411708 7 6 0 1.026349 -1.065501 -0.084824 8 6 0 -0.257816 -1.426609 -0.184025 9 1 0 1.848636 -1.732991 -0.319308 10 1 0 -0.560554 -2.413252 -0.524361 11 6 0 -1.371208 -0.497956 0.201239 12 1 0 -2.296692 -0.761501 -0.347855 13 1 0 -1.601665 -0.674255 1.275561 14 6 0 1.382941 0.330759 0.335520 15 1 0 2.421784 0.581455 0.057747 16 1 0 1.329084 0.412566 1.441119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6576326 4.5586781 2.5676200 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 146.4311604252 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000114 -0.000243 0.005233 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220320337220E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9999 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 -0.000255098 -0.000078488 0.000481568 2 1 -0.000050439 -0.000258921 -0.000018102 3 1 0.000012149 0.000024701 0.000094264 4 6 0.000067817 -0.000127648 -0.000246650 5 1 0.000076328 -0.000401943 0.000002846 6 1 -0.000043123 -0.000010253 -0.000084084 7 6 0.000149901 -0.000574516 -0.000313157 8 6 -0.000182274 0.000228641 0.000595764 9 1 0.000015579 -0.000164301 -0.000018596 10 1 0.000362832 0.000059084 0.000511115 11 6 0.000449265 0.000276177 -0.000444021 12 1 -0.000580918 -0.000082410 -0.000038335 13 1 -0.000030954 0.000325156 -0.000390916 14 6 0.000695840 0.000551817 0.000091272 15 1 -0.000559739 0.000068919 -0.000026998 16 1 -0.000127166 0.000163985 -0.000195969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695840 RMS 0.000296986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551687 RMS 0.000187756 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -9.00D-05 DEPred=-6.49D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.58D-02 DXNew= 2.5211D+00 2.8730D-01 Trust test= 1.39D+00 RLast= 9.58D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00247 0.00456 0.01310 0.01422 0.02561 Eigenvalues --- 0.02918 0.03321 0.03566 0.04584 0.04746 Eigenvalues --- 0.05127 0.05851 0.06010 0.07799 0.08425 Eigenvalues --- 0.08722 0.09114 0.10125 0.11282 0.11614 Eigenvalues --- 0.12653 0.15824 0.16104 0.19203 0.20245 Eigenvalues --- 0.21901 0.27028 0.27575 0.28639 0.31740 Eigenvalues --- 0.32420 0.32801 0.32858 0.32932 0.33027 Eigenvalues --- 0.33701 0.34648 0.35063 0.35942 0.41674 Eigenvalues --- 0.462861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.31818625D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65967 -0.65967 Iteration 1 RMS(Cart)= 0.02304764 RMS(Int)= 0.00028682 Iteration 2 RMS(Cart)= 0.00034987 RMS(Int)= 0.00007333 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007333 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09108 0.00012 -0.00047 0.00045 -0.00003 2.09105 R2 2.09116 0.00006 -0.00056 0.00030 -0.00026 2.09090 R3 2.90515 -0.00015 -0.00056 -0.00114 -0.00171 2.90344 R4 2.91538 0.00048 -0.00238 0.00257 0.00016 2.91553 R5 2.08707 0.00033 0.00145 0.00199 0.00344 2.09051 R6 2.09371 0.00009 -0.00034 0.00040 0.00006 2.09377 R7 2.90507 0.00034 -0.00406 0.00214 -0.00188 2.90318 R8 2.52780 -0.00030 0.00000 0.00000 0.00000 2.52780 R9 2.04988 -0.00013 -0.00089 -0.00073 -0.00162 2.04826 R10 2.83672 -0.00041 0.00176 -0.00192 -0.00013 2.83659 R11 2.05359 -0.00006 0.00060 0.00042 0.00102 2.05461 R12 2.83488 -0.00031 0.00174 0.00232 0.00404 2.83892 R13 2.09366 -0.00037 0.00132 0.00020 0.00152 2.09518 R14 2.10292 -0.00030 -0.00443 -0.00189 -0.00632 2.09660 R15 2.08659 0.00055 -0.00160 0.00114 -0.00046 2.08613 R16 2.09746 -0.00024 0.00132 0.00023 0.00155 2.09901 A1 1.84762 -0.00002 -0.00020 -0.00099 -0.00123 1.84639 A2 1.89793 -0.00022 0.00049 -0.00180 -0.00121 1.89672 A3 1.90266 0.00018 -0.00117 0.00153 0.00045 1.90311 A4 1.90680 0.00014 0.00052 -0.00037 0.00023 1.90703 A5 1.89702 -0.00005 -0.00068 0.00014 -0.00045 1.89657 A6 2.00533 -0.00003 0.00094 0.00131 0.00195 2.00728 A7 1.91703 -0.00001 0.00028 -0.00236 -0.00200 1.91503 A8 1.90741 0.00000 0.00049 -0.00050 0.00002 1.90743 A9 1.96663 -0.00021 0.00246 0.00085 0.00312 1.96975 A10 1.85399 -0.00005 0.00140 0.00003 0.00140 1.85539 A11 1.91752 0.00022 -0.00377 0.00068 -0.00305 1.91447 A12 1.89772 0.00006 -0.00090 0.00129 0.00044 1.89816 A13 2.14788 -0.00001 -0.00028 -0.00128 -0.00148 2.14640 A14 2.09430 0.00018 0.00039 0.00356 0.00376 2.09806 A15 2.04071 -0.00017 0.00001 -0.00227 -0.00218 2.03853 A16 2.13621 0.00027 0.00099 0.00021 0.00131 2.13752 A17 2.12509 -0.00007 0.00223 0.00390 0.00591 2.13100 A18 2.02162 -0.00020 -0.00319 -0.00405 -0.00713 2.01449 A19 2.00440 0.00016 0.00072 0.00282 0.00323 2.00763 A20 1.91007 0.00001 -0.00312 -0.00074 -0.00375 1.90631 A21 1.89731 0.00011 0.00106 0.00039 0.00152 1.89883 A22 1.92350 -0.00006 -0.00260 -0.00304 -0.00556 1.91795 A23 1.87923 -0.00031 -0.00105 -0.00295 -0.00389 1.87533 A24 1.84189 0.00007 0.00558 0.00366 0.00920 1.85109 A25 1.90845 0.00021 0.00219 0.00432 0.00642 1.91487 A26 1.92326 -0.00003 0.00076 0.00093 0.00175 1.92501 A27 1.92052 0.00007 -0.00243 0.00084 -0.00159 1.91893 A28 1.94360 -0.00005 -0.00193 -0.00360 -0.00549 1.93812 A29 1.91342 -0.00023 0.00224 -0.00119 0.00105 1.91446 A30 1.85407 0.00002 -0.00095 -0.00149 -0.00245 1.85162 D1 1.46235 -0.00013 -0.00132 -0.01909 -0.02037 1.44197 D2 -0.56511 -0.00006 -0.00344 -0.01750 -0.02094 -0.58606 D3 -2.67688 0.00000 -0.00426 -0.01935 -0.02358 -2.70046 D4 -0.54654 -0.00006 -0.00163 -0.01673 -0.01838 -0.56491 D5 -2.57400 0.00001 -0.00376 -0.01515 -0.01895 -2.59295 D6 1.59742 0.00007 -0.00457 -0.01700 -0.02158 1.57583 D7 -2.68341 -0.00008 -0.00180 -0.01756 -0.01935 -2.70277 D8 1.57231 -0.00002 -0.00393 -0.01597 -0.01992 1.55239 D9 -0.53945 0.00005 -0.00474 -0.01782 -0.02256 -0.56202 D10 1.94890 0.00013 0.01195 0.03392 0.04584 1.99474 D11 -0.22485 0.00007 0.01740 0.03646 0.05385 -0.17100 D12 -2.22835 -0.00008 0.01186 0.03229 0.04411 -2.18424 D13 -2.32811 0.00017 0.01072 0.03364 0.04438 -2.28373 D14 1.78132 0.00012 0.01617 0.03618 0.05239 1.83371 D15 -0.22217 -0.00003 0.01064 0.03201 0.04265 -0.17953 D16 -0.18598 0.00030 0.01154 0.03418 0.04571 -0.14027 D17 -2.35973 0.00024 0.01699 0.03672 0.05372 -2.30601 D18 1.91996 0.00009 0.01145 0.03255 0.04397 1.96393 D19 0.96892 -0.00016 -0.00516 -0.00664 -0.01187 0.95705 D20 3.11070 -0.00011 -0.00563 -0.00767 -0.01332 3.09738 D21 -1.13364 -0.00005 -0.00779 -0.00842 -0.01622 -1.14986 D22 3.11260 -0.00016 -0.00582 -0.00861 -0.01449 3.09812 D23 -1.02880 -0.00010 -0.00629 -0.00963 -0.01594 -1.04474 D24 1.01005 -0.00005 -0.00845 -0.01039 -0.01884 0.99121 D25 -1.14837 -0.00006 -0.00674 -0.00746 -0.01424 -1.16261 D26 0.99341 -0.00001 -0.00721 -0.00849 -0.01569 0.97772 D27 3.03226 0.00005 -0.00937 -0.00925 -0.01859 3.01366 D28 -0.01864 0.00008 -0.00742 -0.00267 -0.01010 -0.02874 D29 3.09729 0.00013 -0.00581 0.00044 -0.00534 3.09195 D30 3.09599 0.00015 -0.00243 -0.00247 -0.00491 3.09107 D31 -0.07127 0.00020 -0.00082 0.00064 -0.00015 -0.07143 D32 -0.68468 -0.00003 0.00857 0.01595 0.02455 -0.66013 D33 -2.81428 -0.00010 0.00739 0.01420 0.02161 -2.79267 D34 1.42221 0.00005 0.00833 0.01894 0.02727 1.44948 D35 2.43156 0.00003 0.01326 0.01615 0.02943 2.46099 D36 0.30196 -0.00004 0.01208 0.01440 0.02649 0.32846 D37 -1.74473 0.00011 0.01301 0.01914 0.03215 -1.71258 D38 0.53246 -0.00035 -0.01010 -0.02700 -0.03714 0.49532 D39 2.69912 -0.00026 -0.01584 -0.02831 -0.04421 2.65491 D40 -1.58339 -0.00038 -0.01116 -0.02718 -0.03833 -1.62172 D41 -2.63321 -0.00030 -0.00853 -0.02404 -0.03259 -2.66580 D42 -0.46656 -0.00021 -0.01428 -0.02535 -0.03966 -0.50621 D43 1.53412 -0.00032 -0.00959 -0.02421 -0.03378 1.50034 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.085713 0.001800 NO RMS Displacement 0.023019 0.001200 NO Predicted change in Energy=-6.846988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863462 -0.284557 -0.070398 2 1 0 -1.570004 -0.814093 -0.996624 3 1 0 -1.392444 -0.845235 0.759079 4 6 0 -3.391523 -0.355035 0.073471 5 1 0 -3.679637 -1.322244 0.526556 6 1 0 -3.855267 -0.332343 -0.932528 7 6 0 -3.525036 2.111948 0.329078 8 6 0 -2.291911 2.246168 -0.171630 9 1 0 -4.254308 2.913794 0.324218 10 1 0 -1.949426 3.164995 -0.641287 11 6 0 -1.276074 1.141809 -0.098468 12 1 0 -0.564634 1.227043 -0.944548 13 1 0 -0.678094 1.300321 0.822521 14 6 0 -3.966208 0.799385 0.908495 15 1 0 -5.067481 0.733053 0.946749 16 1 0 -3.616198 0.717687 1.959487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106535 0.000000 3 H 1.106458 1.764933 0.000000 4 C 1.536436 2.161890 2.169486 0.000000 5 H 2.175233 2.651196 2.347947 1.106250 0.000000 6 H 2.170907 2.336368 3.031516 1.107975 1.771913 7 C 2.943407 3.760498 3.671210 2.483780 3.443337 8 C 2.568732 3.250686 3.351422 2.834692 3.891890 9 H 4.012645 4.779880 4.744436 3.390061 4.279627 10 H 3.497529 4.012900 4.284063 3.870547 4.949020 11 C 1.542833 2.172241 2.167319 2.597158 3.498474 12 H 2.176242 2.275900 2.807481 3.395679 4.285587 13 H 2.171230 2.928402 2.262240 3.265574 3.996836 14 C 2.560215 3.460431 3.058000 1.536299 2.174698 15 H 3.512244 4.289837 4.004012 2.180685 2.515337 16 H 2.863042 3.907922 2.971328 2.181345 2.493719 6 7 8 9 10 6 H 0.000000 7 C 2.770425 0.000000 8 C 3.109946 1.337655 0.000000 9 H 3.503719 1.083891 2.131337 0.000000 10 H 3.993547 2.129099 1.087252 2.511530 0.000000 11 C 3.085614 2.486321 1.502293 3.491199 2.200304 12 H 3.641441 3.342029 2.149302 4.250717 2.401098 13 H 3.979977 3.001217 2.118341 3.954859 2.689987 14 C 2.163904 1.501059 2.462341 2.212488 3.473520 15 H 2.477138 2.159168 3.353219 2.409237 4.261275 16 H 3.086011 2.147209 2.937967 2.811436 3.940998 11 12 13 14 15 11 C 0.000000 12 H 1.108722 0.000000 13 H 1.109472 1.772223 0.000000 14 C 2.892758 3.897097 3.327165 0.000000 15 H 3.954026 4.908835 4.427634 1.103932 0.000000 16 H 3.145034 4.243219 3.203843 1.110750 1.769773 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 -1.059084 1.006355 0.015046 2 1 0 -1.699608 1.423260 -0.785166 3 1 0 -1.348585 1.539021 0.940630 4 6 0 0.407950 1.322708 -0.314148 5 1 0 0.651534 2.350016 0.016146 6 1 0 0.547820 1.307899 -1.413158 7 6 0 1.023194 -1.071941 -0.076880 8 6 0 -0.262308 -1.428160 -0.176453 9 1 0 1.841514 -1.749251 -0.292338 10 1 0 -0.570035 -2.417294 -0.506653 11 6 0 -1.380293 -0.492832 0.187078 12 1 0 -2.286661 -0.741796 -0.400951 13 1 0 -1.641259 -0.682977 1.248526 14 6 0 1.390351 0.327709 0.322310 15 1 0 2.425541 0.566823 0.022524 16 1 0 1.360874 0.421259 1.428721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6553591 4.5512415 2.5564817 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 146.3661276281 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000466 -0.000587 0.002166 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.231294594533E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9999 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 -0.000085771 0.000119545 0.000708150 2 1 0.000064287 -0.000238443 -0.000072929 3 1 -0.000024125 -0.000016021 0.000276152 4 6 -0.000506987 -0.000755456 -0.000208428 5 1 0.000191236 0.000133170 -0.000505833 6 1 -0.000027732 -0.000029143 -0.000055645 7 6 0.001360499 -0.001099326 -0.000336151 8 6 0.000271765 -0.000781608 0.000225524 9 1 -0.000396328 0.000203347 -0.000201944 10 1 0.000079479 0.000110715 0.000855723 11 6 -0.001761123 0.000838230 -0.002046270 12 1 -0.000394798 0.000067400 0.000550430 13 1 0.001140104 0.000322428 0.000503384 14 6 0.001000049 0.001010478 0.000923815 15 1 -0.000853135 -0.000299142 -0.000091210 16 1 -0.000057419 0.000413825 -0.000524767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002046270 RMS 0.000661641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394485 RMS 0.000321921 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.10D-04 DEPred=-6.85D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.5211D+00 6.0038D-01 Trust test= 1.60D+00 RLast= 2.00D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00072 0.00536 0.01278 0.01322 0.02504 Eigenvalues --- 0.02926 0.03149 0.03628 0.04519 0.04762 Eigenvalues --- 0.05116 0.05826 0.06536 0.07897 0.08481 Eigenvalues --- 0.08774 0.09235 0.10113 0.11350 0.12018 Eigenvalues --- 0.12683 0.15855 0.16436 0.19150 0.20628 Eigenvalues --- 0.21814 0.27168 0.27625 0.29666 0.31817 Eigenvalues --- 0.32414 0.32729 0.32859 0.32945 0.33058 Eigenvalues --- 0.33575 0.35354 0.35548 0.36770 0.44584 Eigenvalues --- 0.566731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.18773238D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88423 -0.13180 -0.75242 Iteration 1 RMS(Cart)= 0.05693463 RMS(Int)= 0.00176832 Iteration 2 RMS(Cart)= 0.00214385 RMS(Int)= 0.00052814 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00052814 Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09105 0.00019 -0.00057 0.00054 -0.00002 2.09103 R2 2.09090 0.00020 -0.00086 0.00046 -0.00040 2.09051 R3 2.90344 0.00000 -0.00215 -0.00145 -0.00371 2.89973 R4 2.91553 0.00037 -0.00258 0.00092 -0.00201 2.91352 R5 2.09051 -0.00037 0.00470 0.00135 0.00604 2.09655 R6 2.09377 0.00006 -0.00034 0.00019 -0.00015 2.09362 R7 2.90318 0.00041 -0.00630 -0.00028 -0.00630 2.89688 R8 2.52780 -0.00089 0.00000 0.00000 0.00000 2.52780 R9 2.04826 0.00042 -0.00245 0.00015 -0.00230 2.04596 R10 2.83659 -0.00058 0.00189 -0.00113 0.00106 2.83765 R11 2.05461 -0.00025 0.00159 0.00020 0.00178 2.05639 R12 2.83892 -0.00139 0.00556 0.00061 0.00599 2.84491 R13 2.09518 -0.00067 0.00285 -0.00076 0.00209 2.09727 R14 2.09660 0.00108 -0.01065 -0.00087 -0.01151 2.08509 R15 2.08613 0.00087 -0.00223 0.00221 -0.00002 2.08611 R16 2.09901 -0.00055 0.00288 -0.00037 0.00251 2.10152 A1 1.84639 0.00001 -0.00132 -0.00054 -0.00219 1.84419 A2 1.89672 -0.00016 -0.00051 -0.00087 -0.00064 1.89608 A3 1.90311 0.00005 -0.00093 0.00094 0.00066 1.90377 A4 1.90703 0.00006 0.00080 -0.00021 0.00120 1.90824 A5 1.89657 0.00002 -0.00117 -0.00001 -0.00048 1.89609 A6 2.00728 0.00003 0.00279 0.00060 0.00116 2.00844 A7 1.91503 0.00006 -0.00144 -0.00180 -0.00267 1.91236 A8 1.90743 0.00010 0.00057 0.00092 0.00169 1.90912 A9 1.96975 -0.00051 0.00556 -0.00164 0.00263 1.97238 A10 1.85539 -0.00016 0.00284 0.00019 0.00284 1.85823 A11 1.91447 0.00037 -0.00700 0.00098 -0.00564 1.90883 A12 1.89816 0.00016 -0.00064 0.00149 0.00124 1.89940 A13 2.14640 -0.00016 -0.00163 -0.00224 -0.00334 2.14306 A14 2.09806 0.00043 0.00377 0.00532 0.00795 2.10600 A15 2.03853 -0.00027 -0.00191 -0.00307 -0.00446 2.03408 A16 2.13752 -0.00013 0.00229 -0.00058 0.00248 2.14001 A17 2.13100 0.00003 0.00777 0.00600 0.01218 2.14319 A18 2.01449 0.00010 -0.00994 -0.00537 -0.01455 1.99994 A19 2.00763 0.00012 0.00368 0.00433 0.00566 2.01329 A20 1.90631 0.00018 -0.00688 0.00039 -0.00571 1.90060 A21 1.89883 0.00004 0.00255 -0.00067 0.00242 1.90125 A22 1.91795 -0.00005 -0.00788 -0.00332 -0.01055 1.90740 A23 1.87533 -0.00009 -0.00464 -0.00361 -0.00748 1.86786 A24 1.85109 -0.00023 0.01449 0.00278 0.01698 1.86807 A25 1.91487 -0.00007 0.00817 0.00286 0.01048 1.92535 A26 1.92501 -0.00031 0.00241 -0.00079 0.00190 1.92691 A27 1.91893 0.00038 -0.00418 0.00146 -0.00270 1.91623 A28 1.93812 0.00031 -0.00706 -0.00303 -0.00976 1.92836 A29 1.91446 -0.00035 0.00348 -0.00017 0.00328 1.91774 A30 1.85162 0.00006 -0.00326 -0.00043 -0.00376 1.84786 D1 1.44197 -0.00015 -0.01951 -0.04431 -0.06361 1.37837 D2 -0.58606 -0.00005 -0.02245 -0.04404 -0.06647 -0.65253 D3 -2.70046 0.00002 -0.02570 -0.04550 -0.07100 -2.77146 D4 -0.56491 -0.00011 -0.01810 -0.04308 -0.06130 -0.62622 D5 -2.59295 -0.00001 -0.02104 -0.04281 -0.06417 -2.65711 D6 1.57583 0.00006 -0.02429 -0.04427 -0.06869 1.50714 D7 -2.70277 -0.00020 -0.01917 -0.04333 -0.06243 -2.76519 D8 1.55239 -0.00010 -0.02210 -0.04306 -0.06529 1.48710 D9 -0.56202 -0.00003 -0.02536 -0.04452 -0.06982 -0.63184 D10 1.99474 0.00013 0.05416 0.06738 0.12134 2.11608 D11 -0.17100 -0.00004 0.06746 0.06828 0.13572 -0.03528 D12 -2.18424 0.00013 0.05253 0.06512 0.11728 -2.06696 D13 -2.28373 0.00018 0.05147 0.06723 0.11883 -2.16490 D14 1.83371 0.00001 0.06477 0.06813 0.13321 1.96692 D15 -0.17953 0.00018 0.04984 0.06497 0.11477 -0.06475 D16 -0.14027 0.00029 0.05358 0.06737 0.12085 -0.01942 D17 -2.30601 0.00013 0.06688 0.06827 0.13523 -2.17079 D18 1.96393 0.00029 0.05195 0.06512 0.11679 2.08072 D19 0.95705 -0.00018 -0.01637 -0.00074 -0.01758 0.93947 D20 3.09738 -0.00005 -0.01819 -0.00316 -0.02156 3.07583 D21 -1.14986 0.00006 -0.02322 -0.00327 -0.02662 -1.17648 D22 3.09812 -0.00019 -0.01945 -0.00349 -0.02331 3.07481 D23 -1.04474 -0.00006 -0.02127 -0.00590 -0.02729 -1.07203 D24 0.99121 0.00005 -0.02630 -0.00602 -0.03236 0.95885 D25 -1.16261 -0.00009 -0.02028 -0.00188 -0.02233 -1.18494 D26 0.97772 0.00004 -0.02210 -0.00430 -0.02631 0.95141 D27 3.01366 0.00015 -0.02713 -0.00441 -0.03138 2.98229 D28 -0.02874 0.00025 -0.01740 -0.00141 -0.01886 -0.04760 D29 3.09195 0.00013 -0.01135 0.00150 -0.00964 3.08231 D30 3.09107 0.00035 -0.00712 -0.00053 -0.00772 3.08335 D31 -0.07143 0.00023 -0.00107 0.00238 0.00151 -0.06992 D32 -0.66013 -0.00025 0.03149 0.02241 0.05406 -0.60608 D33 -2.79267 -0.00001 0.02754 0.02347 0.05109 -2.74157 D34 1.44948 -0.00005 0.03361 0.02592 0.05950 1.50899 D35 2.46099 -0.00016 0.04114 0.02324 0.06453 2.52552 D36 0.32846 0.00008 0.03720 0.02431 0.06157 0.39002 D37 -1.71258 0.00004 0.04327 0.02675 0.06998 -1.64260 D38 0.49532 -0.00025 -0.04436 -0.04946 -0.09406 0.40125 D39 2.65491 0.00003 -0.05716 -0.04836 -0.10589 2.54901 D40 -1.62172 -0.00032 -0.04662 -0.04876 -0.09531 -1.71704 D41 -2.66580 -0.00037 -0.03855 -0.04669 -0.08535 -2.75116 D42 -0.50621 -0.00008 -0.05135 -0.04560 -0.09719 -0.60340 D43 1.50034 -0.00043 -0.04081 -0.04600 -0.08660 1.41374 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.198606 0.001800 NO RMS Displacement 0.056754 0.001200 NO Predicted change in Energy=-1.478367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855910 -0.283653 -0.037582 2 1 0 -1.532743 -0.868992 -0.919248 3 1 0 -1.406577 -0.789354 0.837718 4 6 0 -3.385336 -0.354692 0.064439 5 1 0 -3.683295 -1.325565 0.511092 6 1 0 -3.823299 -0.329403 -0.952900 7 6 0 -3.518474 2.114875 0.358827 8 6 0 -2.287357 2.252749 -0.145813 9 1 0 -4.229619 2.930162 0.400797 10 1 0 -1.935067 3.183108 -0.586827 11 6 0 -1.273104 1.140262 -0.136839 12 1 0 -0.645587 1.208967 -1.049646 13 1 0 -0.608526 1.316061 0.726224 14 6 0 -3.984628 0.789808 0.889636 15 1 0 -5.087166 0.735602 0.879064 16 1 0 -3.685015 0.682757 1.955228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106523 0.000000 3 H 1.106248 1.763289 0.000000 4 C 1.534470 2.159686 2.168497 0.000000 5 H 2.173927 2.622824 2.361705 1.109447 0.000000 6 H 2.170373 2.353495 3.042764 1.107894 1.776291 7 C 2.945199 3.805268 3.622705 2.490613 3.447749 8 C 2.575111 3.303470 3.316247 2.836990 3.896729 9 H 4.019363 4.842441 4.689911 3.408257 4.292068 10 H 3.510893 4.085570 4.253126 3.878589 4.958816 11 C 1.541768 2.171791 2.165870 2.595558 3.508437 12 H 2.171882 2.263176 2.852111 3.345510 4.252931 13 H 2.167591 2.887250 2.254349 3.307575 4.059393 14 C 2.558025 3.469210 3.023705 1.532964 2.169999 15 H 3.510005 4.294482 3.984211 2.179124 2.520846 16 H 2.872432 3.911881 2.933806 2.177428 2.473638 6 7 8 9 10 6 H 0.000000 7 C 2.790706 0.000000 8 C 3.110951 1.337655 0.000000 9 H 3.552796 1.082673 2.128392 0.000000 10 H 4.004643 2.131328 1.088195 2.510847 0.000000 11 C 3.054401 2.497447 1.505463 3.497682 2.194062 12 H 3.531827 3.325349 2.145181 4.232208 2.402955 13 H 3.982685 3.039882 2.110997 3.977881 2.640015 14 C 2.161850 1.501620 2.468417 2.209095 3.479731 15 H 2.467323 2.152634 3.345301 2.404209 4.251453 16 H 3.082336 2.151092 2.971986 2.786338 3.971917 11 12 13 14 15 11 C 0.000000 12 H 1.109826 0.000000 13 H 1.103380 1.779482 0.000000 14 C 2.920416 3.884032 3.420777 0.000000 15 H 3.967730 4.865349 4.518685 1.103920 0.000000 16 H 3.225426 4.306308 3.372879 1.112077 1.768319 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 -1.023412 1.039118 0.053622 2 1 0 -1.674623 1.533682 -0.691847 3 1 0 -1.251658 1.526871 1.019948 4 6 0 0.440623 1.308976 -0.318367 5 1 0 0.724382 2.331012 0.006896 6 1 0 0.549707 1.288562 -1.420689 7 6 0 0.991907 -1.105750 -0.056955 8 6 0 -0.303302 -1.424097 -0.158994 9 1 0 1.786648 -1.820910 -0.227578 10 1 0 -0.642136 -2.412621 -0.462608 11 6 0 -1.409117 -0.450488 0.150323 12 1 0 -2.267700 -0.644077 -0.525748 13 1 0 -1.751214 -0.665814 1.176993 14 6 0 1.411495 0.292755 0.293746 15 1 0 2.441057 0.486039 -0.054513 16 1 0 1.436373 0.414167 1.398895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6562274 4.5412197 2.5387785 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 146.2841099563 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.000907 -0.001361 0.015379 Ang= -1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.252641937550E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9999 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 0.000287298 -0.000161922 0.001092694 2 1 0.000230127 -0.000307616 -0.000143328 3 1 -0.000222040 -0.000147035 0.000659957 4 6 -0.001242904 -0.002587343 -0.000490890 5 1 0.000500474 0.000921015 -0.001462146 6 1 0.000088416 -0.000154910 -0.000150667 7 6 0.003283571 -0.002076835 -0.000027738 8 6 0.000678392 -0.002220700 -0.000439073 9 1 -0.001064794 0.000760743 -0.000496648 10 1 -0.000495635 0.000300369 0.001440703 11 6 -0.005697525 0.001960888 -0.004475555 12 1 0.000206767 0.000400845 0.001324966 13 1 0.003660673 0.000349324 0.001886371 14 6 0.000965032 0.002653683 0.002467950 15 1 -0.001255937 -0.000738966 -0.000156812 16 1 0.000078083 0.001048460 -0.001029784 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697525 RMS 0.001661795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003736039 RMS 0.000763317 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -2.13D-04 DEPred=-1.48D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 2.5211D+00 1.5326D+00 Trust test= 1.44D+00 RLast= 5.11D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00015 0.00573 0.01282 0.01313 0.02491 Eigenvalues --- 0.02924 0.03110 0.03656 0.04463 0.04766 Eigenvalues --- 0.05105 0.05776 0.06793 0.08029 0.08529 Eigenvalues --- 0.08835 0.09308 0.10147 0.11388 0.12224 Eigenvalues --- 0.12715 0.15871 0.16881 0.19212 0.20714 Eigenvalues --- 0.21921 0.27239 0.27738 0.29941 0.31811 Eigenvalues --- 0.32382 0.32830 0.32898 0.32945 0.33111 Eigenvalues --- 0.33606 0.35466 0.35587 0.37815 0.45219 Eigenvalues --- 0.800611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-7.30362102D-05. DidBck=F Rises=F En-DIIS coefs: 0.82933 0.00000 0.00000 0.17067 Iteration 1 RMS(Cart)= 0.13683755 RMS(Int)= 0.22347226 Iteration 2 RMS(Cart)= 0.11547976 RMS(Int)= 0.12200084 Iteration 3 RMS(Cart)= 0.08523182 RMS(Int)= 0.04204060 Iteration 4 RMS(Cart)= 0.03477157 RMS(Int)= 0.01621483 Iteration 5 RMS(Cart)= 0.00115328 RMS(Int)= 0.01617660 Iteration 6 RMS(Cart)= 0.00000569 RMS(Int)= 0.01617660 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.01617660 Iteration 1 RMS(Cart)= 0.00087082 RMS(Int)= 0.00017909 Iteration 2 RMS(Cart)= 0.00005476 RMS(Int)= 0.00018429 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00018495 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00018499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09103 0.00034 0.00013 -0.00015 -0.00001 2.09101 R2 2.09051 0.00050 0.00026 -0.00161 -0.00135 2.08916 R3 2.89973 0.00037 0.00107 -0.02005 -0.02685 2.87288 R4 2.91352 0.00100 0.00093 -0.01347 -0.02583 2.88769 R5 2.09655 -0.00153 -0.00199 0.03022 0.02823 2.12478 R6 2.09362 0.00010 0.00011 -0.00121 -0.00111 2.09251 R7 2.89688 0.00174 0.00245 -0.03001 -0.02085 2.87603 R8 2.52780 -0.00187 0.00000 0.00000 0.00000 2.52780 R9 2.04596 0.00125 0.00090 -0.01032 -0.00942 2.03653 R10 2.83765 -0.00122 -0.00061 0.00424 0.01799 2.85564 R11 2.05639 -0.00049 -0.00063 0.01029 0.00965 2.06604 R12 2.84491 -0.00259 -0.00216 0.03414 0.02586 2.87078 R13 2.09727 -0.00095 -0.00096 0.01151 0.01055 2.10782 R14 2.08509 0.00374 0.00419 -0.05527 -0.05108 2.03401 R15 2.08611 0.00129 0.00050 0.00020 0.00070 2.08681 R16 2.10152 -0.00107 -0.00104 0.01214 0.01110 2.11263 A1 1.84419 0.00004 0.00064 -0.00857 -0.01835 1.82584 A2 1.89608 -0.00017 0.00019 0.00275 0.02865 1.92474 A3 1.90377 -0.00001 0.00011 0.00549 0.02894 1.93271 A4 1.90824 -0.00003 -0.00038 0.00609 0.02135 1.92959 A5 1.89609 0.00019 0.00034 0.00181 0.02045 1.91654 A6 2.00844 -0.00001 -0.00077 -0.00778 -0.07653 1.93191 A7 1.91236 0.00006 0.00072 -0.01173 0.00532 1.91768 A8 1.90912 0.00020 -0.00042 0.00936 0.01626 1.92537 A9 1.97238 -0.00102 -0.00162 0.00527 -0.03704 1.93534 A10 1.85823 -0.00038 -0.00109 0.01512 0.00793 1.86616 A11 1.90883 0.00082 0.00246 -0.02603 -0.00901 1.89982 A12 1.89940 0.00036 -0.00005 0.00883 0.01864 1.91804 A13 2.14306 -0.00044 0.00090 -0.02119 -0.00741 2.13565 A14 2.10600 0.00097 -0.00210 0.04912 0.02083 2.12683 A15 2.03408 -0.00053 0.00113 -0.02760 -0.01367 2.02040 A16 2.14001 -0.00101 -0.00090 0.00798 0.03034 2.17034 A17 2.14319 0.00030 -0.00367 0.07052 0.01931 2.16249 A18 1.99994 0.00071 0.00452 -0.07797 -0.05038 1.94956 A19 2.01329 0.00002 -0.00170 0.02339 -0.05111 1.96218 A20 1.90060 0.00048 0.00242 -0.02223 -0.00349 1.89711 A21 1.90125 -0.00010 -0.00095 0.00835 0.02721 1.92846 A22 1.90740 0.00003 0.00342 -0.05547 -0.03552 1.87188 A23 1.86786 0.00030 0.00221 -0.03464 -0.00494 1.86292 A24 1.86807 -0.00083 -0.00591 0.08762 0.07289 1.94097 A25 1.92535 -0.00043 -0.00345 0.05878 0.03531 1.96066 A26 1.92691 -0.00065 -0.00082 0.00935 0.01436 1.94127 A27 1.91623 0.00095 0.00136 -0.01368 -0.00709 1.90914 A28 1.92836 0.00077 0.00310 -0.05152 -0.03740 1.89096 A29 1.91774 -0.00070 -0.00132 0.01369 0.01321 1.93095 A30 1.84786 0.00008 0.00131 -0.02008 -0.02154 1.82632 D1 1.37837 -0.00028 0.01467 -0.43639 -0.41534 0.96302 D2 -0.65253 0.00004 0.01581 -0.45326 -0.43763 -1.09016 D3 -2.77146 0.00012 0.01724 -0.47475 -0.44771 3.06401 D4 -0.62622 -0.00022 0.01402 -0.43097 -0.42144 -1.04765 D5 -2.65711 0.00009 0.01516 -0.44785 -0.44372 -3.10083 D6 1.50714 0.00017 0.01659 -0.46933 -0.45381 1.05333 D7 -2.76519 -0.00043 0.01442 -0.43253 -0.41013 3.10786 D8 1.48710 -0.00012 0.01556 -0.44941 -0.43242 1.05468 D9 -0.63184 -0.00004 0.01699 -0.47089 -0.44250 -1.07434 D10 2.11608 0.00020 -0.03162 0.79386 0.75086 2.86694 D11 -0.03528 -0.00023 -0.03685 0.86784 0.83266 0.79738 D12 -2.06696 0.00054 -0.03061 0.77101 0.72997 -1.33699 D13 -2.16490 0.00035 -0.03063 0.78760 0.75632 -1.40858 D14 1.96692 -0.00009 -0.03586 0.86158 0.83812 2.80505 D15 -0.06475 0.00068 -0.02962 0.76474 0.73543 0.67068 D16 -0.01942 0.00044 -0.03141 0.79150 0.74616 0.72673 D17 -2.17079 0.00001 -0.03664 0.86548 0.82796 -1.34283 D18 2.08072 0.00078 -0.03040 0.76864 0.72526 2.80598 D19 0.93947 -0.00025 0.00636 -0.10325 -0.11033 0.82915 D20 3.07583 0.00000 0.00741 -0.12226 -0.12363 2.95219 D21 -1.17648 0.00029 0.00933 -0.14934 -0.14573 -1.32221 D22 3.07481 -0.00028 0.00796 -0.13358 -0.13409 2.94071 D23 -1.07203 -0.00003 0.00900 -0.15260 -0.14740 -1.21943 D24 0.95885 0.00025 0.01092 -0.17967 -0.16949 0.78936 D25 -1.18494 -0.00008 0.00799 -0.12493 -0.11921 -1.30415 D26 0.95141 0.00016 0.00903 -0.14394 -0.13251 0.81890 D27 2.98229 0.00045 0.01095 -0.17102 -0.15461 2.82768 D28 -0.04760 0.00061 0.00686 -0.09822 -0.09155 -0.13915 D29 3.08231 0.00021 0.00406 -0.04085 -0.03374 3.04857 D30 3.08335 0.00066 0.00278 -0.05990 -0.05356 3.02980 D31 -0.06992 0.00027 -0.00002 -0.00252 0.00426 -0.06566 D32 -0.60608 -0.00048 -0.01563 0.35352 0.33720 -0.26887 D33 -2.74157 0.00010 -0.01432 0.33669 0.32119 -2.42038 D34 1.50899 -0.00004 -0.01696 0.38339 0.36123 1.87021 D35 2.52552 -0.00043 -0.01947 0.38953 0.37285 2.89838 D36 0.39002 0.00015 -0.01815 0.37271 0.35685 0.74687 D37 -1.64260 0.00002 -0.02080 0.41941 0.39688 -1.24572 D38 0.40125 -0.00011 0.02501 -0.60193 -0.57255 -0.17130 D39 2.54901 0.00056 0.02972 -0.65837 -0.63598 1.91303 D40 -1.71704 -0.00023 0.02570 -0.60209 -0.57142 -2.28846 D41 -2.75116 -0.00049 0.02234 -0.54834 -0.52074 3.01129 D42 -0.60340 0.00019 0.02705 -0.60478 -0.58417 -1.18757 D43 1.41374 -0.00060 0.02303 -0.54850 -0.51962 0.89412 Item Value Threshold Converged? Maximum Force 0.003736 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 1.293538 0.001800 NO RMS Displacement 0.344494 0.001200 NO Predicted change in Energy=-2.135600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.819168 -0.231881 0.167291 2 1 0 -1.306989 -1.072956 -0.337329 3 1 0 -1.543367 -0.336244 1.232771 4 6 0 -3.324612 -0.349959 -0.008485 5 1 0 -3.674665 -1.353727 0.357782 6 1 0 -3.592568 -0.286817 -1.081026 7 6 0 -3.445714 2.104975 0.545244 8 6 0 -2.234538 2.260753 -0.000748 9 1 0 -4.042086 2.940259 0.873953 10 1 0 -1.800814 3.226268 -0.274562 11 6 0 -1.316418 1.107806 -0.368962 12 1 0 -1.280357 1.056341 -1.482600 13 1 0 -0.348689 1.338846 0.041713 14 6 0 -4.048931 0.738007 0.771234 15 1 0 -5.118241 0.780640 0.498805 16 1 0 -4.044548 0.480381 1.859089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106515 0.000000 3 H 1.105534 1.750381 0.000000 4 C 1.520263 2.168332 2.171115 0.000000 5 H 2.176624 2.483526 2.518593 1.124384 0.000000 6 H 2.169392 2.528828 3.091169 1.107309 1.793100 7 C 2.872176 3.930944 3.170357 2.519520 3.471336 8 C 2.532587 3.476672 2.956971 2.829158 3.907297 9 H 3.937412 5.005383 4.136160 3.481236 4.340477 10 H 3.486312 4.327948 3.876832 3.896429 4.988740 11 C 1.528100 2.181013 2.168487 2.507562 3.485489 12 H 2.161475 2.417904 3.062957 2.886117 3.863695 13 H 2.155287 2.622747 2.377351 3.422090 4.290916 14 C 2.505449 3.467960 2.764938 1.521930 2.164802 15 H 3.466840 4.319789 3.816525 2.180069 2.580566 16 H 2.884756 3.838143 2.704637 2.166935 2.398893 6 7 8 9 10 6 H 0.000000 7 C 2.896030 0.000000 8 C 3.082427 1.337655 0.000000 9 H 3.799741 1.077687 2.119920 0.000000 10 H 4.025237 2.152923 1.093303 2.534599 0.000000 11 C 2.762765 2.522701 1.519149 3.511694 2.175185 12 H 2.704006 3.146515 2.134703 4.090188 2.537482 13 H 3.798167 3.229870 2.099558 4.110758 2.402303 14 C 2.165503 1.511139 2.491331 2.204656 3.512715 15 H 2.441927 2.133861 3.279638 2.441884 4.193389 16 H 3.071996 2.173499 3.147198 2.649811 4.138443 11 12 13 14 15 11 C 0.000000 12 H 1.115409 0.000000 13 H 1.076351 1.808686 0.000000 14 C 2.983861 3.584146 3.819031 0.000000 15 H 3.913300 4.327970 4.823811 1.104291 0.000000 16 H 3.577789 4.374856 4.207041 1.117953 1.758791 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 -0.775810 1.143563 0.307047 2 1 0 -1.381199 2.025354 0.023631 3 1 0 -0.687961 1.207485 1.407230 4 6 0 0.596515 1.215544 -0.343140 5 1 0 1.094961 2.187702 -0.077248 6 1 0 0.501005 1.193385 -1.446099 7 6 0 0.768498 -1.265510 0.060311 8 6 0 -0.560146 -1.351721 -0.068510 9 1 0 1.397063 -2.136265 0.150316 10 1 0 -1.106005 -2.287038 -0.218617 11 6 0 -1.489953 -0.150425 -0.081134 12 1 0 -1.880462 -0.045304 -1.120648 13 1 0 -2.283805 -0.365580 0.613158 14 6 0 1.478954 0.066707 0.123491 15 1 0 2.399908 -0.001495 -0.482027 16 1 0 1.838152 0.272804 1.161913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7195077 4.5662056 2.5639281 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 146.6492583283 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995809 -0.010397 -0.010507 0.090252 Ang= -10.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.325459553721E-02 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9998 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 0.007132422 -0.006088488 0.001602822 2 1 0.000485812 0.000586522 -0.001392614 3 1 -0.000881289 0.000573241 0.002018486 4 6 -0.008338396 -0.014012494 0.000856568 5 1 0.002402717 0.006048851 -0.004562873 6 1 0.000202267 -0.000947327 0.000037618 7 6 0.007278244 -0.008425221 0.000338935 8 6 0.003736261 -0.003132722 -0.005159218 9 1 -0.003593626 0.003043581 -0.000770288 10 1 -0.003940839 -0.000184426 0.005113317 11 6 -0.022003997 0.007734457 -0.005256813 12 1 0.004696775 0.001092517 0.002731681 13 1 0.016533371 0.000488811 0.000743650 14 6 -0.003109953 0.011175589 0.008433956 15 1 -0.002162394 -0.001617111 -0.001703026 16 1 0.001562625 0.003664220 -0.003032198 ------------------------------------------------------------------- Cartesian Forces: Max 0.022003997 RMS 0.006098719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015253522 RMS 0.002958189 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.28D-04 DEPred=-2.14D-03 R= 3.41D-01 Trust test= 3.41D-01 RLast= 3.16D+00 DXMaxT set to 1.53D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00561 0.01236 0.01325 0.02557 Eigenvalues --- 0.03060 0.03176 0.04068 0.04324 0.04823 Eigenvalues --- 0.05112 0.05609 0.06624 0.07669 0.08038 Eigenvalues --- 0.08463 0.09599 0.09647 0.10966 0.11959 Eigenvalues --- 0.12510 0.15868 0.16954 0.18708 0.19366 Eigenvalues --- 0.21987 0.27627 0.27807 0.30074 0.31619 Eigenvalues --- 0.32371 0.32840 0.32935 0.32948 0.33133 Eigenvalues --- 0.33655 0.35473 0.35507 0.37579 0.45749 Eigenvalues --- 0.851831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05339405D-03 EMin= 4.32176538D-04 Quartic linear search produced a step of -0.28790. Iteration 1 RMS(Cart)= 0.07196055 RMS(Int)= 0.00488253 Iteration 2 RMS(Cart)= 0.00335797 RMS(Int)= 0.00409447 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00409447 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00409447 Iteration 1 RMS(Cart)= 0.00020432 RMS(Int)= 0.00004106 Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00004222 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00004236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09101 0.00041 0.00000 -0.00056 -0.00056 2.09045 R2 2.08916 0.00167 0.00039 0.00069 0.00108 2.09023 R3 2.87288 0.00806 0.00773 0.01458 0.02376 2.89664 R4 2.88769 0.00712 0.00744 0.00467 0.01550 2.90319 R5 2.12478 -0.00763 -0.00813 -0.00515 -0.01327 2.11151 R6 2.09251 -0.00014 0.00032 -0.00085 -0.00054 2.09197 R7 2.87603 0.00805 0.00600 0.00711 0.01155 2.88758 R8 2.52780 -0.00229 0.00000 0.00000 0.00000 2.52780 R9 2.03653 0.00411 0.00271 0.00142 0.00414 2.04067 R10 2.85564 -0.00496 -0.00518 -0.00715 -0.01577 2.83987 R11 2.06604 -0.00301 -0.00278 -0.00275 -0.00553 2.06051 R12 2.87078 -0.00330 -0.00745 0.00267 -0.00322 2.86756 R13 2.10782 -0.00263 -0.00304 -0.00379 -0.00683 2.10099 R14 2.03401 0.01525 0.01470 0.00977 0.02447 2.05848 R15 2.08681 0.00245 -0.00020 0.00210 0.00190 2.08871 R16 2.11263 -0.00379 -0.00320 -0.00430 -0.00749 2.10513 A1 1.82584 0.00073 0.00528 0.00433 0.01248 1.83832 A2 1.92474 0.00020 -0.00825 0.00618 -0.00810 1.91664 A3 1.93271 -0.00016 -0.00833 0.00129 -0.01334 1.91937 A4 1.92959 -0.00046 -0.00615 -0.00108 -0.01171 1.91788 A5 1.91654 -0.00041 -0.00589 -0.00637 -0.01676 1.89978 A6 1.93191 0.00012 0.02203 -0.00394 0.03545 1.96736 A7 1.91768 0.00063 -0.00153 0.00518 -0.00023 1.91745 A8 1.92537 0.00039 -0.00468 -0.00219 -0.00870 1.91667 A9 1.93534 -0.00242 0.01066 0.00397 0.02430 1.95964 A10 1.86616 -0.00117 -0.00228 -0.00419 -0.00493 1.86123 A11 1.89982 0.00254 0.00259 0.00417 0.00300 1.90282 A12 1.91804 0.00012 -0.00537 -0.00713 -0.01471 1.90333 A13 2.13565 -0.00184 0.00213 -0.00311 -0.00440 2.13125 A14 2.12683 0.00459 -0.00600 0.01067 0.01155 2.13839 A15 2.02040 -0.00274 0.00394 -0.00741 -0.00688 2.01352 A16 2.17034 -0.00583 -0.00873 -0.00560 -0.02025 2.15009 A17 2.16249 0.00168 -0.00556 -0.00264 0.00395 2.16644 A18 1.94956 0.00419 0.01450 0.00785 0.01649 1.96606 A19 1.96218 -0.00174 0.01471 -0.01136 0.02231 1.98449 A20 1.89711 0.00193 0.00100 0.00679 0.00406 1.90117 A21 1.92846 -0.00079 -0.00783 -0.00319 -0.01639 1.91208 A22 1.87188 0.00087 0.01023 0.00422 0.00962 1.88150 A23 1.86292 0.00299 0.00142 0.01127 0.00620 1.86912 A24 1.94097 -0.00334 -0.02099 -0.00788 -0.02644 1.91453 A25 1.96066 -0.00146 -0.01017 0.01106 0.00610 1.96675 A26 1.94127 -0.00176 -0.00413 -0.00422 -0.01005 1.93122 A27 1.90914 0.00274 0.00204 -0.00151 -0.00070 1.90845 A28 1.89096 0.00241 0.01077 0.00013 0.00829 1.89924 A29 1.93095 -0.00232 -0.00380 -0.00781 -0.01211 1.91884 A30 1.82632 0.00047 0.00620 0.00151 0.00843 1.83475 D1 0.96302 -0.00009 0.11958 -0.01166 0.10607 1.06909 D2 -1.09016 0.00073 0.12599 -0.00835 0.11740 -0.97276 D3 3.06401 0.00194 0.12890 -0.00051 0.12570 -3.09348 D4 -1.04765 -0.00082 0.12133 -0.01993 0.10241 -0.94524 D5 -3.10083 0.00000 0.12775 -0.01662 0.11374 -2.98710 D6 1.05333 0.00121 0.13065 -0.00878 0.12203 1.17537 D7 3.10786 -0.00007 0.11807 -0.00847 0.10780 -3.06753 D8 1.05468 0.00075 0.12449 -0.00516 0.11912 1.17381 D9 -1.07434 0.00196 0.12739 0.00268 0.12742 -0.94691 D10 2.86694 -0.00007 -0.21617 0.06948 -0.14455 2.72239 D11 0.79738 -0.00135 -0.23972 0.06673 -0.17348 0.62390 D12 -1.33699 0.00204 -0.21015 0.07410 -0.13336 -1.47035 D13 -1.40858 0.00048 -0.21774 0.07174 -0.14658 -1.55516 D14 2.80505 -0.00080 -0.24129 0.06899 -0.17551 2.62954 D15 0.67068 0.00259 -0.21173 0.07636 -0.13539 0.53529 D16 0.72673 -0.00030 -0.21482 0.06346 -0.14938 0.57735 D17 -1.34283 -0.00158 -0.23837 0.06071 -0.17831 -1.52114 D18 2.80598 0.00181 -0.20880 0.06808 -0.13819 2.66779 D19 0.82915 -0.00158 0.03176 -0.06278 -0.02802 0.80112 D20 2.95219 -0.00077 0.03559 -0.05783 -0.02028 2.93192 D21 -1.32221 0.00042 0.04195 -0.05930 -0.01618 -1.33839 D22 2.94071 -0.00066 0.03861 -0.05115 -0.01062 2.93009 D23 -1.21943 0.00015 0.04244 -0.04620 -0.00288 -1.22230 D24 0.78936 0.00134 0.04880 -0.04767 0.00121 0.79057 D25 -1.30415 -0.00054 0.03432 -0.05783 -0.02306 -1.32721 D26 0.81890 0.00027 0.03815 -0.05287 -0.01531 0.80358 D27 2.82768 0.00147 0.04451 -0.05434 -0.01122 2.81646 D28 -0.13915 0.00211 0.02636 0.01037 0.03646 -0.10269 D29 3.04857 0.00114 0.00971 0.02155 0.03024 3.07882 D30 3.02980 0.00188 0.01542 0.00338 0.01761 3.04741 D31 -0.06566 0.00091 -0.00123 0.01456 0.01140 -0.05426 D32 -0.26887 -0.00087 -0.09708 0.05430 -0.04294 -0.31181 D33 -2.42038 0.00063 -0.09247 0.05221 -0.04016 -2.46054 D34 1.87021 -0.00005 -0.10400 0.05450 -0.04835 1.82186 D35 2.89838 -0.00109 -0.10734 0.04771 -0.06062 2.83776 D36 0.74687 0.00041 -0.10273 0.04562 -0.05784 0.68903 D37 -1.24572 -0.00027 -0.11426 0.04791 -0.06603 -1.31175 D38 -0.17130 -0.00043 0.16483 -0.07586 0.08776 -0.08353 D39 1.91303 0.00148 0.18310 -0.07145 0.11299 2.02602 D40 -2.28846 -0.00040 0.16451 -0.07256 0.09030 -2.19816 D41 3.01129 -0.00106 0.14992 -0.06564 0.08297 3.09426 D42 -1.18757 0.00085 0.16818 -0.06124 0.10819 -1.07938 D43 0.89412 -0.00103 0.14960 -0.06235 0.08550 0.97963 Item Value Threshold Converged? Maximum Force 0.015254 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.286677 0.001800 NO RMS Displacement 0.071785 0.001200 NO Predicted change in Energy=-1.229764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817794 -0.252099 0.115404 2 1 0 -1.346606 -1.049824 -0.489032 3 1 0 -1.487682 -0.438919 1.154437 4 6 0 -3.343835 -0.364408 0.024984 5 1 0 -3.676713 -1.350318 0.432008 6 1 0 -3.660052 -0.336185 -1.035541 7 6 0 -3.460525 2.107852 0.513817 8 6 0 -2.241434 2.266048 -0.013545 9 1 0 -4.084272 2.948209 0.780035 10 1 0 -1.834361 3.237602 -0.295139 11 6 0 -1.296412 1.122174 -0.331546 12 1 0 -1.138576 1.107586 -1.431986 13 1 0 -0.354243 1.335945 0.171640 14 6 0 -4.053185 0.754139 0.786943 15 1 0 -5.128584 0.777852 0.532703 16 1 0 -4.017432 0.537039 1.878987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106221 0.000000 3 H 1.106104 1.759005 0.000000 4 C 1.532837 2.173230 2.174056 0.000000 5 H 2.182179 2.523492 2.478792 1.117361 0.000000 6 H 2.173858 2.481932 3.086382 1.107025 1.783941 7 C 2.902872 3.930048 3.284592 2.522825 3.465887 8 C 2.556788 3.467248 3.041245 2.852381 3.916204 9 H 3.977515 5.008953 4.284284 3.477324 4.331808 10 H 3.513806 4.319435 3.967148 3.918605 4.997200 11 C 1.536304 2.178278 2.163734 2.555187 3.515973 12 H 2.168985 2.363653 3.033667 3.025342 3.994735 13 H 2.160331 2.667052 2.323944 3.442437 4.280492 14 C 2.541742 3.493990 2.853111 1.528040 2.167129 15 H 3.492316 4.322927 3.888863 2.178960 2.578212 16 H 2.927691 3.906272 2.806618 2.168794 2.402489 6 7 8 9 10 6 H 0.000000 7 C 2.900628 0.000000 8 C 3.135056 1.337655 0.000000 9 H 3.776708 1.079876 2.119237 0.000000 10 H 4.080845 2.138961 1.090375 2.510348 0.000000 11 C 2.865173 2.523803 1.517445 3.513144 2.183059 12 H 2.932488 3.190318 2.137827 4.118016 2.512669 13 H 3.896368 3.218992 2.112078 4.108851 2.454573 14 C 2.159817 1.502792 2.491806 2.194301 3.501667 15 H 2.420135 2.133466 3.293745 2.421200 4.193757 16 H 3.063448 2.154364 3.118545 2.650641 4.097030 11 12 13 14 15 11 C 0.000000 12 H 1.111797 0.000000 13 H 1.089301 1.799706 0.000000 14 C 2.997711 3.680152 3.794637 0.000000 15 H 3.943479 4.459696 4.820391 1.105298 0.000000 16 H 3.554264 4.424464 4.119738 1.113988 1.762138 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 -0.826021 1.147571 0.248992 2 1 0 -1.445925 1.971246 -0.152259 3 1 0 -0.804344 1.304472 1.343697 4 6 0 0.594386 1.241793 -0.319477 5 1 0 1.062486 2.209036 -0.013181 6 1 0 0.556446 1.244289 -1.425848 7 6 0 0.802076 -1.246645 0.039948 8 6 0 -0.524778 -1.370531 -0.075942 9 1 0 1.458105 -2.103846 0.070990 10 1 0 -1.023008 -2.326552 -0.239374 11 6 0 -1.494638 -0.203873 -0.045595 12 1 0 -1.993595 -0.150751 -1.037720 13 1 0 -2.232831 -0.421172 0.725397 14 6 0 1.482534 0.089016 0.146575 15 1 0 2.420526 0.058920 -0.437333 16 1 0 1.800785 0.270374 1.198619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6850638 4.5196223 2.5194757 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 146.2419876224 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.001880 0.003123 -0.012338 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.440108771036E-02 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 0.9998 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 0.000522643 -0.001036810 0.002353706 2 1 -0.000172781 0.000404582 -0.000546103 3 1 -0.001212059 -0.000177784 0.001428379 4 6 -0.001378114 -0.006607969 -0.001008452 5 1 0.002150414 0.003798323 -0.003116827 6 1 0.000815973 -0.000704824 -0.000468639 7 6 0.006962520 -0.004542552 -0.001387438 8 6 0.003236968 -0.005951039 -0.003830015 9 1 -0.002622792 0.002947625 -0.000342631 10 1 -0.001803873 0.000290066 0.003591275 11 6 -0.018249550 0.005153690 -0.003123015 12 1 0.002626818 0.000878224 0.001853197 13 1 0.010151289 0.000252100 0.000517568 14 6 -0.000226272 0.004706625 0.006345202 15 1 -0.001715518 -0.001562630 -0.001129256 16 1 0.000914333 0.002152373 -0.001136951 ------------------------------------------------------------------- Cartesian Forces: Max 0.018249550 RMS 0.004110204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009068708 RMS 0.001833065 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.15D-03 DEPred=-1.23D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 2.5775D+00 1.9412D+00 Trust test= 9.32D-01 RLast= 6.47D-01 DXMaxT set to 1.94D+00 ITU= 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00555 0.01217 0.01303 0.02507 Eigenvalues --- 0.02977 0.03066 0.04052 0.04224 0.04734 Eigenvalues --- 0.05001 0.05512 0.06522 0.07865 0.08297 Eigenvalues --- 0.08863 0.09607 0.09906 0.11117 0.11922 Eigenvalues --- 0.12660 0.15876 0.16293 0.19068 0.19674 Eigenvalues --- 0.21975 0.27813 0.28736 0.30141 0.31679 Eigenvalues --- 0.32424 0.32717 0.32888 0.32944 0.33093 Eigenvalues --- 0.33447 0.35463 0.35484 0.37241 0.44785 Eigenvalues --- 0.571601000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.00972597D-03 EMin= 7.41943031D-04 Quartic linear search produced a step of 0.13247. Iteration 1 RMS(Cart)= 0.03599927 RMS(Int)= 0.00077725 Iteration 2 RMS(Cart)= 0.00089539 RMS(Int)= 0.00029405 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00029405 Iteration 1 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09045 -0.00007 -0.00007 -0.00274 -0.00281 2.08764 R2 2.09023 0.00101 0.00014 0.00076 0.00090 2.09114 R3 2.89664 -0.00119 0.00315 0.00048 0.00361 2.90025 R4 2.90319 0.00171 0.00205 0.00106 0.00289 2.90609 R5 2.11151 -0.00513 -0.00176 -0.01090 -0.01266 2.09884 R6 2.09197 0.00020 -0.00007 -0.00060 -0.00067 2.09130 R7 2.88758 0.00373 0.00153 0.00663 0.00819 2.89577 R8 2.52780 -0.00366 0.00000 0.00000 0.00000 2.52780 R9 2.04067 0.00372 0.00055 0.00578 0.00633 2.04700 R10 2.83987 -0.00176 -0.00209 -0.00203 -0.00393 2.83594 R11 2.06051 -0.00134 -0.00073 -0.00376 -0.00449 2.05602 R12 2.86756 -0.00692 -0.00043 -0.00803 -0.00854 2.85902 R13 2.10099 -0.00147 -0.00090 -0.00408 -0.00498 2.09601 R14 2.05848 0.00907 0.00324 0.01253 0.01577 2.07425 R15 2.08871 0.00190 0.00025 0.00232 0.00258 2.09129 R16 2.10513 -0.00150 -0.00099 -0.00279 -0.00378 2.10135 A1 1.83832 0.00047 0.00165 0.01132 0.01280 1.85112 A2 1.91664 -0.00056 -0.00107 -0.00137 -0.00217 1.91447 A3 1.91937 -0.00024 -0.00177 -0.00555 -0.00688 1.91248 A4 1.91788 -0.00044 -0.00155 -0.00124 -0.00243 1.91546 A5 1.89978 0.00058 -0.00222 0.00523 0.00321 1.90300 A6 1.96736 0.00022 0.00470 -0.00709 -0.00348 1.96388 A7 1.91745 -0.00026 -0.00003 -0.00037 -0.00024 1.91721 A8 1.91667 0.00017 -0.00115 -0.00452 -0.00544 1.91123 A9 1.95964 -0.00190 0.00322 -0.00060 0.00190 1.96154 A10 1.86123 -0.00065 -0.00065 -0.00148 -0.00226 1.85898 A11 1.90282 0.00173 0.00040 0.00342 0.00414 1.90696 A12 1.90333 0.00098 -0.00195 0.00358 0.00173 1.90506 A13 2.13125 -0.00108 -0.00058 -0.00395 -0.00424 2.12701 A14 2.13839 0.00199 0.00153 0.00928 0.01021 2.14860 A15 2.01352 -0.00091 -0.00091 -0.00535 -0.00598 2.00754 A16 2.15009 -0.00323 -0.00268 -0.00965 -0.01189 2.13820 A17 2.16644 0.00080 0.00052 -0.00339 -0.00376 2.16268 A18 1.96606 0.00246 0.00218 0.01280 0.01541 1.98147 A19 1.98449 -0.00009 0.00295 -0.00684 -0.00521 1.97928 A20 1.90117 0.00100 0.00054 0.00818 0.00891 1.91008 A21 1.91208 -0.00051 -0.00217 -0.00680 -0.00854 1.90353 A22 1.88150 0.00041 0.00127 0.00747 0.00910 1.89060 A23 1.86912 0.00124 0.00082 0.01466 0.01588 1.88499 A24 1.91453 -0.00217 -0.00350 -0.01728 -0.02099 1.89353 A25 1.96675 -0.00164 0.00081 0.00585 0.00606 1.97281 A26 1.93122 -0.00127 -0.00133 -0.00785 -0.00895 1.92227 A27 1.90845 0.00202 -0.00009 0.00081 0.00083 1.90927 A28 1.89924 0.00181 0.00110 0.00270 0.00400 1.90325 A29 1.91884 -0.00101 -0.00160 -0.00675 -0.00815 1.91069 A30 1.83475 0.00020 0.00112 0.00509 0.00613 1.84088 D1 1.06909 -0.00021 0.01405 -0.00941 0.00478 1.07388 D2 -0.97276 0.00063 0.01555 -0.00473 0.01084 -0.96192 D3 -3.09348 0.00054 0.01665 -0.00571 0.01119 -3.08229 D4 -0.94524 -0.00020 0.01357 -0.02157 -0.00804 -0.95328 D5 -2.98710 0.00063 0.01507 -0.01689 -0.00198 -2.98907 D6 1.17537 0.00054 0.01617 -0.01788 -0.00163 1.17373 D7 -3.06753 -0.00078 0.01428 -0.02255 -0.00805 -3.07558 D8 1.17381 0.00006 0.01578 -0.01787 -0.00199 1.17181 D9 -0.94691 -0.00003 0.01688 -0.01886 -0.00165 -0.94856 D10 2.72239 0.00012 -0.01915 0.07295 0.05374 2.77613 D11 0.62390 -0.00106 -0.02298 0.06212 0.03922 0.66312 D12 -1.47035 0.00129 -0.01767 0.08232 0.06450 -1.40585 D13 -1.55516 0.00088 -0.01942 0.08637 0.06707 -1.48809 D14 2.62954 -0.00030 -0.02325 0.07555 0.05254 2.68208 D15 0.53529 0.00204 -0.01793 0.09574 0.07783 0.61311 D16 0.57735 0.00087 -0.01979 0.08378 0.06393 0.64128 D17 -1.52114 -0.00031 -0.02362 0.07296 0.04941 -1.47173 D18 2.66779 0.00203 -0.01831 0.09315 0.07469 2.74248 D19 0.80112 -0.00011 -0.00371 -0.04538 -0.04917 0.75195 D20 2.93192 0.00015 -0.00269 -0.04348 -0.04628 2.88564 D21 -1.33839 0.00085 -0.00214 -0.04131 -0.04345 -1.38185 D22 2.93009 -0.00048 -0.00141 -0.04386 -0.04530 2.88479 D23 -1.22230 -0.00023 -0.00038 -0.04196 -0.04240 -1.26471 D24 0.79057 0.00048 0.00016 -0.03979 -0.03958 0.75099 D25 -1.32721 0.00025 -0.00305 -0.04175 -0.04473 -1.37195 D26 0.80358 0.00050 -0.00203 -0.03986 -0.04184 0.76174 D27 2.81646 0.00121 -0.00149 -0.03768 -0.03902 2.77744 D28 -0.10269 0.00160 0.00483 0.01861 0.02357 -0.07912 D29 3.07882 0.00060 0.00401 0.02627 0.03039 3.10921 D30 3.04741 0.00162 0.00233 0.02146 0.02396 3.07137 D31 -0.05426 0.00062 0.00151 0.02913 0.03078 -0.02348 D32 -0.31181 -0.00080 -0.00569 0.04118 0.03562 -0.27619 D33 -2.46054 0.00064 -0.00532 0.04530 0.04005 -2.42049 D34 1.82186 -0.00006 -0.00640 0.04139 0.03495 1.85681 D35 2.83776 -0.00077 -0.00803 0.04385 0.03598 2.87374 D36 0.68903 0.00066 -0.00766 0.04798 0.04042 0.72944 D37 -1.31175 -0.00003 -0.00875 0.04406 0.03532 -1.27644 D38 -0.08353 -0.00011 0.01163 -0.09276 -0.08102 -0.16455 D39 2.02602 0.00139 0.01497 -0.08153 -0.06664 1.95938 D40 -2.19816 -0.00028 0.01196 -0.09018 -0.07806 -2.27623 D41 3.09426 -0.00090 0.01099 -0.08539 -0.07423 3.02003 D42 -1.07938 0.00060 0.01433 -0.07415 -0.05985 -1.13922 D43 0.97963 -0.00108 0.01133 -0.08280 -0.07127 0.90835 Item Value Threshold Converged? Maximum Force 0.009069 0.000450 NO RMS Force 0.001799 0.000300 NO Maximum Displacement 0.151632 0.001800 NO RMS Displacement 0.036026 0.001200 NO Predicted change in Energy=-6.095418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812973 -0.246881 0.125939 2 1 0 -1.336275 -1.047331 -0.467755 3 1 0 -1.485841 -0.404797 1.171201 4 6 0 -3.339663 -0.375201 0.035381 5 1 0 -3.661709 -1.351148 0.456547 6 1 0 -3.648177 -0.374103 -1.027416 7 6 0 -3.451124 2.104065 0.526016 8 6 0 -2.227071 2.266627 0.011632 9 1 0 -4.070841 2.947520 0.805141 10 1 0 -1.816050 3.246736 -0.221150 11 6 0 -1.307360 1.123068 -0.356278 12 1 0 -1.194525 1.107447 -1.459573 13 1 0 -0.324791 1.320472 0.091400 14 6 0 -4.065135 0.756735 0.770627 15 1 0 -5.129895 0.785166 0.470333 16 1 0 -4.070275 0.544318 1.862124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104733 0.000000 3 H 1.106582 1.766747 0.000000 4 C 1.534747 2.172204 2.174309 0.000000 5 H 2.178654 2.520770 2.478046 1.110660 0.000000 6 H 2.171264 2.472114 3.083919 1.106670 1.776779 7 C 2.893189 3.923196 3.251613 2.529804 3.462322 8 C 2.549953 3.464917 3.005084 2.866649 3.917196 9 H 3.970325 5.005693 4.249030 3.488213 4.332142 10 H 3.510817 4.327818 3.921910 3.937719 5.000627 11 C 1.537836 2.173453 2.167815 2.555086 3.510754 12 H 2.174979 2.376314 3.048396 3.005786 3.975324 13 H 2.161590 2.634814 2.343194 3.459465 4.290210 14 C 2.548548 3.497845 2.856986 1.532375 2.169001 15 H 3.490801 4.316203 3.896967 2.177284 2.592218 16 H 2.955629 3.928924 2.838572 2.171704 2.394862 6 7 8 9 10 6 H 0.000000 7 C 2.931433 0.000000 8 C 3.173738 1.337655 0.000000 9 H 3.817079 1.083225 2.119614 0.000000 10 H 4.137298 2.130122 1.087998 2.495374 0.000000 11 C 2.858561 2.517244 1.512928 3.509180 2.187919 12 H 2.898648 3.166709 2.138759 4.097315 2.548831 13 H 3.894641 3.252209 2.126086 4.146035 2.456020 14 C 2.164626 1.500715 2.496863 2.191065 3.498873 15 H 2.404712 2.135619 3.291127 2.430939 4.185576 16 H 3.061226 2.145074 3.128589 2.625375 4.089575 11 12 13 14 15 11 C 0.000000 12 H 1.109160 0.000000 13 H 1.097646 1.790903 0.000000 14 C 3.001572 3.652012 3.843087 0.000000 15 H 3.925459 4.394944 4.849656 1.106661 0.000000 16 H 3.590259 4.429529 4.215036 1.111986 1.765754 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 -0.785399 1.168772 0.266072 2 1 0 -1.376983 2.019272 -0.117482 3 1 0 -0.754975 1.288200 1.365771 4 6 0 0.638973 1.231642 -0.301961 5 1 0 1.135164 2.169216 0.027153 6 1 0 0.594698 1.270407 -1.407066 7 6 0 0.752340 -1.271835 0.043952 8 6 0 -0.578964 -1.351981 -0.058654 9 1 0 1.377233 -2.155804 0.082501 10 1 0 -1.100031 -2.299207 -0.181104 11 6 0 -1.498127 -0.150398 -0.075611 12 1 0 -1.953136 -0.073647 -1.084230 13 1 0 -2.298456 -0.325178 0.654971 14 6 0 1.491165 0.031880 0.125253 15 1 0 2.402517 -0.029885 -0.499503 16 1 0 1.854038 0.188153 1.164683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6835195 4.5166341 2.5150871 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 146.2103046257 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.002553 0.000078 0.017979 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525570002205E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9998 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 -0.000718348 0.000604525 0.001500588 2 1 0.000255631 -0.000566329 -0.000113308 3 1 -0.000880568 -0.000111307 0.000653002 4 6 -0.000014281 -0.002570559 -0.001233713 5 1 0.001053368 0.001426763 -0.001666455 6 1 0.000393555 -0.000275773 -0.000531012 7 6 0.005123861 -0.002590491 -0.001253058 8 6 0.001314767 -0.005696402 -0.003651742 9 1 -0.001573722 0.002041890 -0.000148412 10 1 -0.000428959 0.000726599 0.002508864 11 6 -0.012075503 0.003787955 0.001259038 12 1 0.001507165 0.000618727 0.000507609 13 1 0.006062552 0.000343802 -0.000726335 14 6 0.000458588 0.002004653 0.003852838 15 1 -0.001095650 -0.001107118 -0.000634386 16 1 0.000617542 0.001363065 -0.000323518 ------------------------------------------------------------------- Cartesian Forces: Max 0.012075503 RMS 0.002666705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006146679 RMS 0.001206049 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -8.55D-04 DEPred=-6.10D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 3.2647D+00 9.3359D-01 Trust test= 1.40D+00 RLast= 3.11D-01 DXMaxT set to 1.94D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00072 0.00656 0.01079 0.01311 0.02334 Eigenvalues --- 0.02960 0.03217 0.04048 0.04392 0.04576 Eigenvalues --- 0.04942 0.05449 0.05948 0.07830 0.08276 Eigenvalues --- 0.08704 0.09646 0.09890 0.11088 0.11508 Eigenvalues --- 0.12606 0.15197 0.15900 0.19048 0.19422 Eigenvalues --- 0.21957 0.27837 0.28654 0.30340 0.31552 Eigenvalues --- 0.31771 0.32703 0.32871 0.32959 0.33060 Eigenvalues --- 0.33666 0.34941 0.35540 0.38262 0.40645 Eigenvalues --- 0.484671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.01249420D-04 EMin= 7.20660894D-04 Quartic linear search produced a step of 1.34180. Iteration 1 RMS(Cart)= 0.07650868 RMS(Int)= 0.00350231 Iteration 2 RMS(Cart)= 0.00409614 RMS(Int)= 0.00110944 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00110942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110942 Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000526 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08764 0.00058 -0.00377 0.00301 -0.00076 2.08688 R2 2.09114 0.00037 0.00121 -0.00129 -0.00008 2.09106 R3 2.90025 -0.00163 0.00484 0.00087 0.00595 2.90620 R4 2.90609 0.00047 0.00388 -0.00048 0.00236 2.90845 R5 2.09884 -0.00219 -0.01699 0.00401 -0.01298 2.08587 R6 2.09130 0.00040 -0.00090 0.00099 0.00009 2.09140 R7 2.89577 0.00159 0.01099 -0.00187 0.00950 2.90527 R8 2.52780 -0.00323 0.00000 0.00000 0.00000 2.52780 R9 2.04700 0.00245 0.00849 0.00165 0.01015 2.05715 R10 2.83594 -0.00082 -0.00527 0.00281 -0.00167 2.83427 R11 2.05602 -0.00004 -0.00603 0.00267 -0.00336 2.05266 R12 2.85902 -0.00615 -0.01145 -0.00654 -0.01854 2.84048 R13 2.09601 -0.00036 -0.00669 0.00402 -0.00266 2.09334 R14 2.07425 0.00519 0.02116 -0.00389 0.01727 2.09152 R15 2.09129 0.00120 0.00346 -0.00031 0.00315 2.09444 R16 2.10135 -0.00058 -0.00508 0.00259 -0.00249 2.09886 A1 1.85112 0.00012 0.01717 -0.00419 0.01243 1.86355 A2 1.91447 -0.00043 -0.00291 0.00841 0.00633 1.92080 A3 1.91248 0.00006 -0.00924 0.00928 0.00176 1.91424 A4 1.91546 -0.00028 -0.00326 -0.00123 -0.00333 1.91212 A5 1.90300 0.00041 0.00431 0.00025 0.00482 1.90782 A6 1.96388 0.00013 -0.00467 -0.01206 -0.02034 1.94354 A7 1.91721 -0.00023 -0.00032 0.00396 0.00395 1.92117 A8 1.91123 0.00038 -0.00730 0.00413 -0.00237 1.90886 A9 1.96154 -0.00147 0.00255 -0.00973 -0.00905 1.95249 A10 1.85898 -0.00043 -0.00303 0.00046 -0.00288 1.85609 A11 1.90696 0.00112 0.00556 0.00014 0.00694 1.91390 A12 1.90506 0.00069 0.00232 0.00158 0.00374 1.90880 A13 2.12701 -0.00073 -0.00568 -0.00147 -0.00602 2.12099 A14 2.14860 0.00107 0.01370 0.00014 0.01152 2.16012 A15 2.00754 -0.00034 -0.00802 0.00123 -0.00568 2.00187 A16 2.13820 -0.00183 -0.01595 0.00125 -0.01287 2.12533 A17 2.16268 0.00059 -0.00504 -0.00154 -0.01024 2.15245 A18 1.98147 0.00128 0.02068 0.00082 0.02328 2.00475 A19 1.97928 0.00023 -0.00699 -0.00874 -0.02091 1.95837 A20 1.91008 0.00048 0.01196 -0.00330 0.00968 1.91976 A21 1.90353 0.00007 -0.01146 0.01271 0.00321 1.90674 A22 1.89060 0.00008 0.01221 -0.00622 0.00775 1.89835 A23 1.88499 0.00049 0.02130 0.00817 0.03097 1.91596 A24 1.89353 -0.00144 -0.02817 -0.00245 -0.03136 1.86217 A25 1.97281 -0.00114 0.00813 -0.00080 0.00531 1.97812 A26 1.92227 -0.00085 -0.01200 -0.00010 -0.01127 1.91100 A27 1.90927 0.00140 0.00111 0.00200 0.00344 1.91271 A28 1.90325 0.00116 0.00537 0.00126 0.00709 1.91033 A29 1.91069 -0.00057 -0.01094 -0.00170 -0.01176 1.89893 A30 1.84088 0.00008 0.00823 -0.00067 0.00733 1.84821 D1 1.07388 -0.00030 0.00642 -0.04758 -0.04068 1.03320 D2 -0.96192 0.00013 0.01455 -0.05282 -0.03808 -1.00000 D3 -3.08229 -0.00003 0.01501 -0.05122 -0.03519 -3.11749 D4 -0.95328 -0.00003 -0.01078 -0.04665 -0.05747 -1.01075 D5 -2.98907 0.00040 -0.00265 -0.05189 -0.05488 -3.04395 D6 1.17373 0.00024 -0.00219 -0.05029 -0.05199 1.12174 D7 -3.07558 -0.00045 -0.01081 -0.03793 -0.04780 -3.12338 D8 1.17181 -0.00002 -0.00268 -0.04317 -0.04521 1.12661 D9 -0.94856 -0.00018 -0.00221 -0.04157 -0.04231 -0.99088 D10 2.77613 0.00012 0.07211 0.07204 0.14399 2.92012 D11 0.66312 -0.00047 0.05262 0.08826 0.14130 0.80443 D12 -1.40585 0.00095 0.08655 0.08566 0.17177 -1.23408 D13 -1.48809 0.00053 0.08999 0.07230 0.16267 -1.32543 D14 2.68208 -0.00007 0.07050 0.08852 0.15998 2.84207 D15 0.61311 0.00135 0.10443 0.08592 0.19044 0.80356 D16 0.64128 0.00055 0.08578 0.06288 0.14843 0.78971 D17 -1.47173 -0.00004 0.06630 0.07909 0.14575 -1.32598 D18 2.74248 0.00138 0.10022 0.07650 0.17621 2.91869 D19 0.75195 0.00027 -0.06598 0.00068 -0.06514 0.68681 D20 2.88564 0.00034 -0.06209 0.00167 -0.06057 2.82507 D21 -1.38185 0.00076 -0.05831 0.00195 -0.05616 -1.43801 D22 2.88479 -0.00022 -0.06078 -0.00072 -0.06133 2.82346 D23 -1.26471 -0.00014 -0.05690 0.00027 -0.05676 -1.32146 D24 0.75099 0.00027 -0.05311 0.00055 -0.05235 0.69864 D25 -1.37195 0.00028 -0.06003 0.00078 -0.05876 -1.43071 D26 0.76174 0.00036 -0.05614 0.00178 -0.05419 0.70755 D27 2.77744 0.00077 -0.05235 0.00206 -0.04979 2.72765 D28 -0.07912 0.00113 0.03163 0.00821 0.04033 -0.03880 D29 3.10921 0.00013 0.04078 -0.00666 0.03450 -3.13948 D30 3.07137 0.00119 0.03215 0.02191 0.05462 3.12599 D31 -0.02348 0.00018 0.04130 0.00704 0.04879 0.02531 D32 -0.27619 -0.00064 0.04779 0.01646 0.06464 -0.21155 D33 -2.42049 0.00039 0.05374 0.01622 0.07031 -2.35018 D34 1.85681 -0.00003 0.04689 0.01725 0.06415 1.92096 D35 2.87374 -0.00058 0.04828 0.02932 0.07806 2.95181 D36 0.72944 0.00044 0.05423 0.02908 0.08373 0.81317 D37 -1.27644 0.00002 0.04739 0.03011 0.07757 -1.19887 D38 -0.16455 0.00026 -0.10871 -0.04814 -0.15614 -0.32069 D39 1.95938 0.00106 -0.08941 -0.06251 -0.15213 1.80726 D40 -2.27623 -0.00033 -0.10475 -0.06432 -0.16819 -2.44441 D41 3.02003 -0.00060 -0.09960 -0.06184 -0.16080 2.85923 D42 -1.13922 0.00021 -0.08030 -0.07621 -0.15678 -1.29600 D43 0.90835 -0.00118 -0.09563 -0.07802 -0.17284 0.73551 Item Value Threshold Converged? Maximum Force 0.006263 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.356319 0.001800 NO RMS Displacement 0.076920 0.001200 NO Predicted change in Energy=-6.971983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.803825 -0.230794 0.160338 2 1 0 -1.294073 -1.053370 -0.371699 3 1 0 -1.507371 -0.306172 1.223758 4 6 0 -3.328703 -0.389016 0.038554 5 1 0 -3.644578 -1.356384 0.466084 6 1 0 -3.610822 -0.414316 -1.031304 7 6 0 -3.431341 2.094427 0.550422 8 6 0 -2.200262 2.260885 0.054379 9 1 0 -4.034585 2.941458 0.872406 10 1 0 -1.766523 3.247587 -0.080409 11 6 0 -1.333769 1.121567 -0.404425 12 1 0 -1.340184 1.092420 -1.511774 13 1 0 -0.285716 1.300848 -0.097156 14 6 0 -4.080809 0.755469 0.737189 15 1 0 -5.123337 0.795498 0.363125 16 1 0 -4.155807 0.542586 1.824684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104329 0.000000 3 H 1.106539 1.774622 0.000000 4 C 1.537894 2.179310 2.174586 0.000000 5 H 2.179175 2.513677 2.498934 1.103794 0.000000 6 H 2.172309 2.492146 3.085694 1.106719 1.769408 7 C 2.864895 3.914952 3.149273 2.537722 3.458422 8 C 2.525243 3.462226 2.904708 2.880208 3.916654 9 H 3.942906 5.001685 4.130056 3.505087 4.334588 10 H 3.486902 4.336622 3.794367 3.959727 5.002229 11 C 1.539087 2.175545 2.172454 2.541230 3.498266 12 H 2.182158 2.430290 3.076873 2.924444 3.901127 13 H 2.171839 2.575753 2.412420 3.483364 4.319731 14 C 2.547573 3.502489 2.826025 1.537401 2.173412 15 H 3.480454 4.315269 3.876801 2.174657 2.613030 16 H 2.983284 3.944705 2.845298 2.177670 2.390237 6 7 8 9 10 6 H 0.000000 7 C 2.971172 0.000000 8 C 3.213267 1.337655 0.000000 9 H 3.881354 1.088594 2.120633 0.000000 10 H 4.208940 2.121166 1.086223 2.479047 0.000000 11 C 2.817247 2.501599 1.503116 3.498100 2.193679 12 H 2.767110 3.103161 2.134919 4.045127 2.622082 13 H 3.856261 3.308184 2.147119 4.205433 2.445989 14 C 2.171832 1.499833 2.503789 2.190655 3.497862 15 H 2.386585 2.141296 3.284365 2.459653 4.180630 16 H 3.060937 2.134668 3.148124 2.583818 4.081065 11 12 13 14 15 11 C 0.000000 12 H 1.107750 0.000000 13 H 1.106785 1.776651 0.000000 14 C 2.997255 3.561235 3.923812 0.000000 15 H 3.880242 4.232689 4.885675 1.108328 0.000000 16 H 3.642533 4.400228 4.387031 1.110671 1.770941 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 -0.691951 1.202496 0.312916 2 1 0 -1.224758 2.121332 0.010589 3 1 0 -0.630422 1.217857 1.417636 4 6 0 0.726356 1.195502 -0.281622 5 1 0 1.287920 2.079272 0.067601 6 1 0 0.663043 1.281974 -1.383139 7 6 0 0.643859 -1.318620 0.053665 8 6 0 -0.690990 -1.299252 -0.030750 9 1 0 1.196076 -2.253946 0.126182 10 1 0 -1.275180 -2.214318 -0.066169 11 6 0 -1.493570 -0.032624 -0.135048 12 1 0 -1.827379 0.092438 -1.183877 13 1 0 -2.408563 -0.117192 0.481887 14 6 0 1.495082 -0.084167 0.085950 15 1 0 2.354292 -0.210146 -0.602729 16 1 0 1.932258 0.022717 1.101353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6995009 4.5229685 2.5283093 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 146.3053955569 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999249 -0.005224 0.000044 0.038390 Ang= -4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.599254426140E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9997 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 -0.002038517 0.001221392 -0.000400278 2 1 -0.000018644 -0.000534638 0.000436876 3 1 -0.000108584 -0.000252196 0.000036826 4 6 0.001835522 0.001214429 -0.000971993 5 1 0.000123667 -0.000757825 -0.000028979 6 1 0.000166721 0.000071966 -0.000244801 7 6 0.001939362 -0.000002541 0.000223059 8 6 -0.001550293 -0.002098343 -0.002061148 9 1 -0.000203060 0.000204563 -0.000318548 10 1 0.000640997 0.000914296 0.000784261 11 6 -0.002471651 -0.000043889 0.003278119 12 1 0.000271821 0.000039465 -0.000723245 13 1 0.000766240 0.000225868 -0.000772350 14 6 0.000747830 -0.000295329 0.000679238 15 1 -0.000317985 -0.000300225 0.000096523 16 1 0.000216575 0.000393007 -0.000013559 ------------------------------------------------------------------- Cartesian Forces: Max 0.003278119 RMS 0.001020067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002507554 RMS 0.000477694 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -7.37D-04 DEPred=-6.97D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-01 DXNew= 3.2647D+00 2.0882D+00 Trust test= 1.06D+00 RLast= 6.96D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00635 0.01047 0.01309 0.02181 Eigenvalues --- 0.03007 0.03256 0.04080 0.04341 0.04595 Eigenvalues --- 0.04929 0.05395 0.05712 0.07768 0.08104 Eigenvalues --- 0.08518 0.09666 0.09772 0.10980 0.11290 Eigenvalues --- 0.12472 0.15067 0.15893 0.18823 0.19149 Eigenvalues --- 0.21920 0.27796 0.28251 0.30495 0.31600 Eigenvalues --- 0.31740 0.32737 0.32890 0.32967 0.33045 Eigenvalues --- 0.33753 0.34806 0.35624 0.38481 0.39689 Eigenvalues --- 0.475941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47595826D-04 EMin= 9.69673254D-04 Quartic linear search produced a step of 0.09118. Iteration 1 RMS(Cart)= 0.01070143 RMS(Int)= 0.00011191 Iteration 2 RMS(Cart)= 0.00008473 RMS(Int)= 0.00008776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008776 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08688 0.00018 -0.00007 -0.00031 -0.00038 2.08650 R2 2.09106 0.00002 -0.00001 -0.00014 -0.00015 2.09091 R3 2.90620 -0.00251 0.00054 -0.00758 -0.00704 2.89916 R4 2.90845 -0.00098 0.00022 -0.00135 -0.00121 2.90724 R5 2.08587 0.00062 -0.00118 0.00080 -0.00039 2.08548 R6 2.09140 0.00019 0.00001 0.00032 0.00033 2.09173 R7 2.90527 -0.00011 0.00087 -0.00098 -0.00011 2.90516 R8 2.52780 -0.00180 0.00000 0.00000 0.00000 2.52780 R9 2.05715 0.00018 0.00093 0.00057 0.00150 2.05864 R10 2.83427 -0.00009 -0.00015 0.00153 0.00143 2.83570 R11 2.05266 0.00099 -0.00031 0.00207 0.00177 2.05443 R12 2.84048 -0.00170 -0.00169 -0.00337 -0.00508 2.83540 R13 2.09334 0.00072 -0.00024 0.00334 0.00310 2.09644 R14 2.09152 0.00055 0.00157 -0.00012 0.00146 2.09298 R15 2.09444 0.00026 0.00029 -0.00084 -0.00055 2.09388 R16 2.09886 -0.00010 -0.00023 0.00080 0.00058 2.09944 A1 1.86355 -0.00018 0.00113 -0.00134 -0.00026 1.86329 A2 1.92080 -0.00028 0.00058 -0.00278 -0.00212 1.91868 A3 1.91424 0.00028 0.00016 0.00123 0.00153 1.91577 A4 1.91212 -0.00001 -0.00030 -0.00066 -0.00088 1.91124 A5 1.90782 0.00019 0.00044 0.00315 0.00361 1.91144 A6 1.94354 0.00000 -0.00185 0.00037 -0.00178 1.94176 A7 1.92117 -0.00037 0.00036 -0.00229 -0.00188 1.91928 A8 1.90886 0.00024 -0.00022 -0.00004 -0.00017 1.90869 A9 1.95249 -0.00035 -0.00082 -0.00289 -0.00392 1.94857 A10 1.85609 -0.00006 -0.00026 0.00137 0.00107 1.85716 A11 1.91390 0.00036 0.00063 0.00092 0.00166 1.91556 A12 1.90880 0.00021 0.00034 0.00318 0.00353 1.91233 A13 2.12099 0.00001 -0.00055 0.00030 -0.00016 2.12084 A14 2.16012 -0.00014 0.00105 -0.00250 -0.00163 2.15848 A15 2.00187 0.00014 -0.00052 0.00228 0.00185 2.00371 A16 2.12533 -0.00009 -0.00117 -0.00233 -0.00342 2.12191 A17 2.15245 -0.00010 -0.00093 0.00039 -0.00085 2.15160 A18 2.00475 0.00021 0.00212 0.00253 0.00473 2.00948 A19 1.95837 0.00049 -0.00191 0.00606 0.00376 1.96214 A20 1.91976 -0.00022 0.00088 -0.00531 -0.00433 1.91543 A21 1.90674 0.00028 0.00029 0.00408 0.00448 1.91123 A22 1.89835 -0.00008 0.00071 -0.00080 0.00004 1.89839 A23 1.91596 -0.00019 0.00282 0.00156 0.00447 1.92043 A24 1.86217 -0.00033 -0.00286 -0.00626 -0.00916 1.85301 A25 1.97812 -0.00015 0.00048 -0.00436 -0.00408 1.97404 A26 1.91100 -0.00017 -0.00103 0.00046 -0.00049 1.91051 A27 1.91271 0.00033 0.00031 0.00118 0.00153 1.91424 A28 1.91033 0.00013 0.00065 0.00356 0.00426 1.91459 A29 1.89893 -0.00011 -0.00107 -0.00109 -0.00208 1.89685 A30 1.84821 -0.00004 0.00067 0.00057 0.00122 1.84943 D1 1.03320 -0.00032 -0.00371 -0.00430 -0.00797 1.02523 D2 -1.00000 -0.00016 -0.00347 -0.00462 -0.00808 -1.00808 D3 -3.11749 -0.00036 -0.00321 -0.00671 -0.00984 -3.12733 D4 -1.01075 0.00007 -0.00524 -0.00065 -0.00590 -1.01665 D5 -3.04395 0.00023 -0.00500 -0.00097 -0.00601 -3.04996 D6 1.12174 0.00003 -0.00474 -0.00306 -0.00776 1.11398 D7 -3.12338 -0.00015 -0.00436 -0.00440 -0.00868 -3.13206 D8 1.12661 0.00000 -0.00412 -0.00472 -0.00879 1.11781 D9 -0.99088 -0.00019 -0.00386 -0.00681 -0.01055 -1.00143 D10 2.92012 -0.00002 0.01313 -0.02234 -0.00924 2.91088 D11 0.80443 -0.00010 0.01288 -0.02170 -0.00879 0.79564 D12 -1.23408 0.00027 0.01566 -0.01346 0.00217 -1.23191 D13 -1.32543 0.00003 0.01483 -0.02143 -0.00658 -1.33201 D14 2.84207 -0.00004 0.01459 -0.02079 -0.00613 2.83594 D15 0.80356 0.00032 0.01737 -0.01256 0.00483 0.80838 D16 0.78971 0.00014 0.01353 -0.01992 -0.00642 0.78329 D17 -1.32598 0.00007 0.01329 -0.01928 -0.00597 -1.33195 D18 2.91869 0.00043 0.01607 -0.01104 0.00499 2.92368 D19 0.68681 0.00047 -0.00594 0.02909 0.02315 0.70996 D20 2.82507 0.00041 -0.00552 0.03100 0.02546 2.85053 D21 -1.43801 0.00047 -0.00512 0.03262 0.02751 -1.41050 D22 2.82346 0.00001 -0.00559 0.02487 0.01927 2.84273 D23 -1.32146 -0.00004 -0.00518 0.02677 0.02158 -1.29988 D24 0.69864 0.00001 -0.00477 0.02839 0.02363 0.72227 D25 -1.43071 0.00026 -0.00536 0.02886 0.02354 -1.40718 D26 0.70755 0.00020 -0.00494 0.03077 0.02584 0.73339 D27 2.72765 0.00025 -0.00454 0.03238 0.02789 2.75555 D28 -0.03880 0.00048 0.00368 0.01810 0.02178 -0.01702 D29 -3.13948 -0.00014 0.00315 -0.00036 0.00284 -3.13664 D30 3.12599 0.00034 0.00498 0.01352 0.01851 -3.13869 D31 0.02531 -0.00028 0.00445 -0.00494 -0.00044 0.02488 D32 -0.21155 -0.00015 0.00589 -0.02406 -0.01814 -0.22969 D33 -2.35018 0.00008 0.00641 -0.02425 -0.01780 -2.36798 D34 1.92096 0.00010 0.00585 -0.02627 -0.02042 1.90054 D35 2.95181 -0.00028 0.00712 -0.02833 -0.02119 2.93062 D36 0.81317 -0.00005 0.00763 -0.02852 -0.02085 0.79232 D37 -1.19887 -0.00003 0.00707 -0.03054 -0.02347 -1.22234 D38 -0.32069 0.00048 -0.01424 0.02767 0.01349 -0.30720 D39 1.80726 0.00047 -0.01387 0.02438 0.01051 1.81776 D40 -2.44441 -0.00008 -0.01534 0.01728 0.00201 -2.44240 D41 2.85923 -0.00009 -0.01466 0.01047 -0.00417 2.85507 D42 -1.29600 -0.00010 -0.01430 0.00719 -0.00715 -1.30316 D43 0.73551 -0.00065 -0.01576 0.00009 -0.01564 0.71987 Item Value Threshold Converged? Maximum Force 0.002407 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.045956 0.001800 NO RMS Displacement 0.010718 0.001200 NO Predicted change in Energy=-7.948214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.808056 -0.231154 0.162489 2 1 0 -1.299427 -1.054433 -0.369122 3 1 0 -1.518057 -0.311649 1.227233 4 6 0 -3.328914 -0.385513 0.032705 5 1 0 -3.646043 -1.356900 0.449532 6 1 0 -3.606195 -0.399567 -1.038804 7 6 0 -3.433970 2.095028 0.544151 8 6 0 -2.203230 2.260737 0.047018 9 1 0 -4.041762 2.944092 0.854704 10 1 0 -1.769081 3.249262 -0.080448 11 6 0 -1.334855 1.121040 -0.398286 12 1 0 -1.331911 1.086586 -1.507138 13 1 0 -0.285738 1.301447 -0.092525 14 6 0 -4.077223 0.754009 0.743307 15 1 0 -5.125755 0.786059 0.386519 16 1 0 -4.131488 0.543648 1.832836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104130 0.000000 3 H 1.106462 1.774226 0.000000 4 C 1.534171 2.174336 2.170611 0.000000 5 H 2.174372 2.503655 2.495133 1.103589 0.000000 6 H 2.169048 2.489679 3.082689 1.106894 1.770090 7 C 2.863631 3.912729 3.151097 2.534895 3.459731 8 C 2.525672 3.461269 2.911964 2.875762 3.915486 9 H 3.943450 5.000636 4.136147 3.502871 4.338121 10 H 3.489102 4.338859 3.801727 3.956952 5.002059 11 C 1.538447 2.175957 2.174505 2.536085 3.492932 12 H 2.179635 2.424892 3.076767 2.919969 3.892865 13 H 2.175166 2.579581 2.421249 3.481728 4.318829 14 C 2.541065 3.496300 2.814096 1.537345 2.174432 15 H 3.477360 4.312678 3.863579 2.174029 2.604955 16 H 2.964577 3.927220 2.815726 2.178976 2.400265 6 7 8 9 10 6 H 0.000000 7 C 2.959461 0.000000 8 C 3.197583 1.337655 0.000000 9 H 3.867189 1.089388 2.121210 0.000000 10 H 4.196115 2.119961 1.087158 2.476433 0.000000 11 C 2.807400 2.498624 1.500427 3.495834 2.195199 12 H 2.756875 3.105381 2.133830 4.046223 2.627494 13 H 3.848938 3.308548 2.148601 4.207522 2.448354 14 C 2.174517 1.500590 2.503378 2.193202 3.497482 15 H 2.397148 2.144851 3.291062 2.459948 4.189593 16 H 3.067883 2.134015 3.139382 2.593632 4.069640 11 12 13 14 15 11 C 0.000000 12 H 1.109391 0.000000 13 H 1.107557 1.772504 0.000000 14 C 2.993081 3.565369 3.920926 0.000000 15 H 3.885750 4.250825 4.890896 1.108036 0.000000 16 H 3.623872 4.391793 4.367044 1.110977 1.771768 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 -0.685035 1.204511 0.312423 2 1 0 -1.214600 2.124506 0.008657 3 1 0 -0.615917 1.225956 1.416515 4 6 0 0.726257 1.190591 -0.289026 5 1 0 1.288323 2.078499 0.048037 6 1 0 0.656156 1.264761 -1.391205 7 6 0 0.640791 -1.320094 0.049869 8 6 0 -0.693954 -1.297100 -0.035254 9 1 0 1.191386 -2.258074 0.111562 10 1 0 -1.278564 -2.213309 -0.061821 11 6 0 -1.491259 -0.029447 -0.128222 12 1 0 -1.833667 0.100909 -1.175366 13 1 0 -2.407859 -0.111691 0.488026 14 6 0 1.493073 -0.085797 0.093411 15 1 0 2.363887 -0.209267 -0.580518 16 1 0 1.911607 0.021727 1.116905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7018892 4.5347240 2.5338730 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 146.3651058166 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000495 -0.000263 0.001163 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.609797252147E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9997 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 -0.000159608 0.001135727 -0.000067553 2 1 0.000496989 -0.000570053 0.000346544 3 1 0.000275325 -0.000041810 0.000104323 4 6 0.000035134 0.000826319 -0.000738483 5 1 -0.000361700 -0.000892459 -0.000017548 6 1 -0.000233494 0.000184505 -0.000101866 7 6 0.000886869 0.000095852 0.000013606 8 6 -0.001665983 -0.000858311 -0.000068874 9 1 0.000057374 -0.000281322 -0.000229522 10 1 0.000488981 0.000439222 0.000034308 11 6 -0.000559009 -0.000661170 0.001085968 12 1 0.000059457 0.000205895 -0.000382730 13 1 0.000218801 0.000107776 -0.000229748 14 6 0.000607919 0.000092907 0.000326167 15 1 -0.000285672 -0.000066217 0.000148248 16 1 0.000138616 0.000283140 -0.000222840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001665983 RMS 0.000504413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001246036 RMS 0.000254344 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.05D-04 DEPred=-7.95D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 3.5119D+00 3.0974D-01 Trust test= 1.33D+00 RLast= 1.03D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.00361 0.01121 0.01305 0.02193 Eigenvalues --- 0.03008 0.03129 0.04082 0.04339 0.04705 Eigenvalues --- 0.04999 0.05220 0.05521 0.07721 0.08088 Eigenvalues --- 0.08879 0.09628 0.09759 0.10996 0.11229 Eigenvalues --- 0.12387 0.15387 0.15898 0.18783 0.18972 Eigenvalues --- 0.21956 0.27494 0.28930 0.31122 0.31657 Eigenvalues --- 0.32518 0.32762 0.32860 0.32965 0.33512 Eigenvalues --- 0.33816 0.34822 0.35361 0.39411 0.40565 Eigenvalues --- 0.473781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.45481543D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50162 -0.50162 Iteration 1 RMS(Cart)= 0.01640628 RMS(Int)= 0.00016716 Iteration 2 RMS(Cart)= 0.00020063 RMS(Int)= 0.00004880 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004880 Iteration 1 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08650 0.00049 -0.00019 0.00161 0.00142 2.08793 R2 2.09091 0.00018 -0.00007 0.00071 0.00063 2.09154 R3 2.89916 0.00041 -0.00353 0.00340 -0.00019 2.89897 R4 2.90724 -0.00064 -0.00061 -0.00274 -0.00336 2.90389 R5 2.08548 0.00088 -0.00019 0.00455 0.00435 2.08984 R6 2.09173 0.00015 0.00017 0.00043 0.00059 2.09232 R7 2.90516 0.00000 -0.00005 -0.00037 -0.00047 2.90469 R8 2.52780 -0.00125 0.00000 0.00000 0.00000 2.52780 R9 2.05864 -0.00032 0.00075 -0.00210 -0.00135 2.05730 R10 2.83570 -0.00046 0.00072 0.00028 0.00101 2.83672 R11 2.05443 0.00059 0.00089 0.00237 0.00326 2.05769 R12 2.83540 -0.00029 -0.00255 0.00211 -0.00039 2.83501 R13 2.09644 0.00038 0.00155 0.00262 0.00417 2.10062 R14 2.09298 0.00016 0.00073 -0.00160 -0.00087 2.09211 R15 2.09388 0.00022 -0.00028 0.00013 -0.00015 2.09373 R16 2.09944 -0.00028 0.00029 -0.00055 -0.00026 2.09918 A1 1.86329 -0.00027 -0.00013 -0.00605 -0.00622 1.85707 A2 1.91868 0.00015 -0.00106 0.00611 0.00513 1.92381 A3 1.91577 0.00013 0.00077 0.00482 0.00565 1.92142 A4 1.91124 0.00021 -0.00044 0.00403 0.00361 1.91486 A5 1.91144 0.00003 0.00181 -0.00071 0.00115 1.91259 A6 1.94176 -0.00026 -0.00089 -0.00809 -0.00914 1.93262 A7 1.91928 0.00002 -0.00094 0.00442 0.00356 1.92285 A8 1.90869 0.00035 -0.00009 0.00386 0.00382 1.91250 A9 1.94857 -0.00034 -0.00197 -0.00720 -0.00941 1.93916 A10 1.85716 -0.00013 0.00053 -0.00108 -0.00059 1.85657 A11 1.91556 0.00015 0.00083 0.00236 0.00328 1.91884 A12 1.91233 -0.00004 0.00177 -0.00205 -0.00021 1.91211 A13 2.12084 0.00007 -0.00008 0.00159 0.00154 2.12237 A14 2.15848 0.00001 -0.00082 -0.00201 -0.00289 2.15559 A15 2.00371 -0.00008 0.00093 0.00050 0.00145 2.00516 A16 2.12191 0.00012 -0.00172 0.00257 0.00082 2.12273 A17 2.15160 0.00019 -0.00043 -0.00007 -0.00057 2.15103 A18 2.00948 -0.00031 0.00237 -0.00243 -0.00009 2.00939 A19 1.96214 0.00012 0.00189 -0.00372 -0.00192 1.96022 A20 1.91543 0.00012 -0.00217 0.00037 -0.00178 1.91365 A21 1.91123 0.00009 0.00225 0.00442 0.00666 1.91789 A22 1.89839 -0.00014 0.00002 -0.00142 -0.00140 1.89699 A23 1.92043 -0.00008 0.00224 0.00038 0.00263 1.92307 A24 1.85301 -0.00012 -0.00460 0.00016 -0.00444 1.84857 A25 1.97404 0.00006 -0.00205 -0.00271 -0.00492 1.96912 A26 1.91051 -0.00005 -0.00025 0.00390 0.00372 1.91423 A27 1.91424 0.00018 0.00077 0.00017 0.00096 1.91519 A28 1.91459 -0.00003 0.00214 0.00163 0.00384 1.91843 A29 1.89685 -0.00013 -0.00104 -0.00133 -0.00235 1.89450 A30 1.84943 -0.00004 0.00061 -0.00164 -0.00105 1.84838 D1 1.02523 -0.00016 -0.00400 -0.03185 -0.03581 0.98941 D2 -1.00808 -0.00022 -0.00405 -0.03532 -0.03939 -1.04747 D3 -3.12733 -0.00019 -0.00494 -0.03065 -0.03555 3.12030 D4 -1.01665 -0.00005 -0.00296 -0.03043 -0.03339 -1.05004 D5 -3.04996 -0.00011 -0.00301 -0.03390 -0.03696 -3.08692 D6 1.11398 -0.00007 -0.00390 -0.02923 -0.03313 1.08085 D7 -3.13206 -0.00006 -0.00436 -0.02699 -0.03131 3.11982 D8 1.11781 -0.00012 -0.00441 -0.03046 -0.03488 1.08293 D9 -1.00143 -0.00009 -0.00529 -0.02579 -0.03105 -1.03248 D10 2.91088 0.00015 -0.00464 0.02421 0.01953 2.93041 D11 0.79564 0.00017 -0.00441 0.02825 0.02383 0.81947 D12 -1.23191 0.00019 0.00109 0.02531 0.02639 -1.20553 D13 -1.33201 -0.00008 -0.00330 0.01926 0.01595 -1.31606 D14 2.83594 -0.00006 -0.00308 0.02331 0.02025 2.85619 D15 0.80838 -0.00004 0.00242 0.02037 0.02280 0.83119 D16 0.78329 0.00004 -0.00322 0.01859 0.01532 0.79861 D17 -1.33195 0.00006 -0.00299 0.02264 0.01962 -1.31233 D18 2.92368 0.00008 0.00250 0.01970 0.02218 2.94586 D19 0.70996 0.00023 0.01161 0.01771 0.02929 0.73925 D20 2.85053 0.00020 0.01277 0.02079 0.03353 2.88407 D21 -1.41050 0.00023 0.01380 0.02114 0.03494 -1.37556 D22 2.84273 0.00013 0.00967 0.02011 0.02973 2.87246 D23 -1.29988 0.00010 0.01082 0.02319 0.03398 -1.26591 D24 0.72227 0.00013 0.01185 0.02354 0.03539 0.75766 D25 -1.40718 0.00003 0.01181 0.01898 0.03078 -1.37639 D26 0.73339 0.00000 0.01296 0.02206 0.03503 0.76842 D27 2.75555 0.00003 0.01399 0.02241 0.03643 2.79198 D28 -0.01702 0.00007 0.01093 0.00565 0.01657 -0.00045 D29 -3.13664 -0.00012 0.00142 0.00200 0.00344 -3.13320 D30 -3.13869 0.00000 0.00928 -0.00001 0.00926 -3.12942 D31 0.02488 -0.00019 -0.00022 -0.00367 -0.00386 0.02101 D32 -0.22969 -0.00013 -0.00910 -0.00365 -0.01274 -0.24243 D33 -2.36798 -0.00008 -0.00893 -0.00800 -0.01692 -2.38490 D34 1.90054 0.00005 -0.01024 -0.00620 -0.01645 1.88409 D35 2.93062 -0.00020 -0.01063 -0.00899 -0.01961 2.91101 D36 0.79232 -0.00015 -0.01046 -0.01334 -0.02378 0.76854 D37 -1.22234 -0.00002 -0.01177 -0.01153 -0.02331 -1.24565 D38 -0.30720 0.00009 0.00677 -0.00504 0.00173 -0.30547 D39 1.81776 0.00022 0.00527 -0.00800 -0.00274 1.81502 D40 -2.44240 -0.00004 0.00101 -0.00841 -0.00740 -2.44980 D41 2.85507 -0.00009 -0.00209 -0.00854 -0.01062 2.84444 D42 -1.30316 0.00003 -0.00359 -0.01149 -0.01509 -1.31825 D43 0.71987 -0.00023 -0.00785 -0.01191 -0.01976 0.70011 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.068708 0.001800 NO RMS Displacement 0.016466 0.001200 NO Predicted change in Energy=-6.212374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.809916 -0.229444 0.172400 2 1 0 -1.290479 -1.060880 -0.337174 3 1 0 -1.533263 -0.296794 1.241944 4 6 0 -3.328943 -0.380441 0.020326 5 1 0 -3.655901 -1.361139 0.413174 6 1 0 -3.597206 -0.369330 -1.053835 7 6 0 -3.434692 2.093548 0.543933 8 6 0 -2.205814 2.258270 0.041890 9 1 0 -4.045252 2.942098 0.847893 10 1 0 -1.767913 3.247374 -0.082936 11 6 0 -1.337302 1.116871 -0.398066 12 1 0 -1.340994 1.074035 -1.508834 13 1 0 -0.285878 1.301847 -0.104883 14 6 0 -4.073205 0.750439 0.748230 15 1 0 -5.128593 0.779207 0.412234 16 1 0 -4.106355 0.537031 1.837875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104883 0.000000 3 H 1.106797 1.770985 0.000000 4 C 1.534070 2.178564 2.173434 0.000000 5 H 2.178616 2.499680 2.515012 1.105894 0.000000 6 H 2.172009 2.512535 3.087996 1.107208 1.771792 7 C 2.859060 3.914641 3.133111 2.531001 3.464231 8 C 2.522397 3.463853 2.901862 2.867870 3.916724 9 H 3.938489 5.001698 4.117740 3.498175 4.342629 10 H 3.486434 4.342077 3.790975 3.950761 5.004899 11 C 1.536671 2.179105 2.174047 2.526584 3.489204 12 H 2.178415 2.435816 3.079435 2.899271 3.870785 13 H 2.178171 2.577917 2.434249 3.479370 4.326307 14 C 2.532633 3.493214 2.791372 1.537094 2.178341 15 H 3.476854 4.321880 3.843514 2.176491 2.598058 16 H 2.938524 3.900425 2.769693 2.179359 2.415726 6 7 8 9 10 6 H 0.000000 7 C 2.940245 0.000000 8 C 3.168732 1.337655 0.000000 9 H 3.844849 1.088674 2.121507 0.000000 10 H 4.167673 2.121893 1.088883 2.479093 0.000000 11 C 2.783162 2.498060 1.500222 3.495262 2.196310 12 H 2.716765 3.104324 2.134261 4.044357 2.634169 13 H 3.828607 3.311009 2.149986 4.210831 2.445810 14 C 2.174373 1.501126 2.501923 2.194102 3.498555 15 H 2.411149 2.148055 3.296577 2.457952 4.198953 16 H 3.072899 2.132642 3.130540 2.601566 4.062484 11 12 13 14 15 11 C 0.000000 12 H 1.111600 0.000000 13 H 1.107097 1.770945 0.000000 14 C 2.988885 3.558655 3.921186 0.000000 15 H 3.891592 4.257150 4.898209 1.107956 0.000000 16 H 3.606008 4.374477 4.353768 1.110841 1.770896 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 -0.690022 1.196120 0.320924 2 1 0 -1.229076 2.119184 0.041387 3 1 0 -0.608364 1.203971 1.424677 4 6 0 0.712027 1.191509 -0.301657 5 1 0 1.270271 2.094139 0.009185 6 1 0 0.628380 1.240666 -1.404606 7 6 0 0.651522 -1.314136 0.050554 8 6 0 -0.683040 -1.300408 -0.039329 9 1 0 1.210040 -2.247002 0.105595 10 1 0 -1.263292 -2.221541 -0.061401 11 6 0 -1.488460 -0.037811 -0.127706 12 1 0 -1.825479 0.096894 -1.178385 13 1 0 -2.410874 -0.129990 0.477538 14 6 0 1.491595 -0.071049 0.099441 15 1 0 2.376479 -0.187433 -0.557066 16 1 0 1.890182 0.045757 1.129709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7097830 4.5424341 2.5444323 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 146.4365033753 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000218 -0.000292 -0.003896 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.616012884396E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9997 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 0.000191171 -0.000112771 -0.000070751 2 1 0.000051669 -0.000014105 0.000108941 3 1 -0.000013419 -0.000019957 0.000082089 4 6 -0.000506495 -0.000500451 0.000103237 5 1 0.000068631 0.000337804 -0.000319603 6 1 -0.000001974 -0.000006061 0.000115174 7 6 0.000490759 -0.000025472 -0.000814017 8 6 -0.000766103 0.000207004 0.000902400 9 1 0.000039162 -0.000104352 0.000084438 10 1 -0.000115577 -0.000318366 -0.000251022 11 6 0.000064508 -0.000037490 -0.000869979 12 1 0.000075727 0.000289301 0.000383301 13 1 0.000182405 -0.000042289 0.000189699 14 6 0.000241775 0.000289891 0.000484755 15 1 -0.000029498 -0.000026226 -0.000027163 16 1 0.000027259 0.000083541 -0.000101498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902400 RMS 0.000317587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000809808 RMS 0.000149787 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 DE= -6.22D-05 DEPred=-6.21D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 3.5119D+00 5.0834D-01 Trust test= 1.00D+00 RLast= 1.69D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00099 0.00322 0.01113 0.01315 0.02299 Eigenvalues --- 0.03039 0.03182 0.04119 0.04323 0.04668 Eigenvalues --- 0.04982 0.05183 0.05531 0.07698 0.08010 Eigenvalues --- 0.08789 0.09609 0.09721 0.10967 0.11069 Eigenvalues --- 0.12352 0.15290 0.15886 0.18665 0.18942 Eigenvalues --- 0.21949 0.27714 0.28761 0.31332 0.31790 Eigenvalues --- 0.32607 0.32748 0.32876 0.32963 0.33416 Eigenvalues --- 0.33902 0.34889 0.35592 0.39457 0.40910 Eigenvalues --- 0.478271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-3.56600950D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90039 0.30058 -0.20097 Iteration 1 RMS(Cart)= 0.01644225 RMS(Int)= 0.00013961 Iteration 2 RMS(Cart)= 0.00017228 RMS(Int)= 0.00004424 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004424 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08793 -0.00002 -0.00022 0.00041 0.00019 2.08812 R2 2.09154 0.00008 -0.00009 0.00025 0.00016 2.09170 R3 2.89897 0.00033 -0.00140 0.00081 -0.00059 2.89838 R4 2.90389 0.00025 0.00009 0.00068 0.00077 2.90465 R5 2.08984 -0.00043 -0.00051 0.00019 -0.00032 2.08951 R6 2.09232 -0.00011 0.00001 -0.00002 -0.00002 2.09230 R7 2.90469 0.00010 0.00003 -0.00086 -0.00086 2.90383 R8 2.52780 -0.00081 0.00000 0.00000 0.00000 2.52780 R9 2.05730 -0.00008 0.00044 -0.00074 -0.00030 2.05699 R10 2.83672 -0.00022 0.00019 0.00032 0.00051 2.83723 R11 2.05769 -0.00031 0.00003 0.00000 0.00003 2.05772 R12 2.83501 0.00015 -0.00098 -0.00002 -0.00099 2.83402 R13 2.10062 -0.00039 0.00021 0.00000 0.00020 2.10082 R14 2.09211 0.00022 0.00038 -0.00044 -0.00006 2.09205 R15 2.09373 0.00004 -0.00010 -0.00029 -0.00039 2.09335 R16 2.09918 -0.00012 0.00014 0.00008 0.00022 2.09940 A1 1.85707 -0.00004 0.00057 -0.00206 -0.00152 1.85555 A2 1.92381 0.00007 -0.00094 0.00049 -0.00041 1.92340 A3 1.92142 0.00003 -0.00026 0.00016 -0.00005 1.92138 A4 1.91486 -0.00004 -0.00054 -0.00072 -0.00122 1.91364 A5 1.91259 0.00001 0.00061 -0.00062 0.00000 1.91259 A6 1.93262 -0.00004 0.00055 0.00255 0.00298 1.93560 A7 1.92285 0.00006 -0.00073 0.00097 0.00028 1.92313 A8 1.91250 0.00008 -0.00041 0.00099 0.00063 1.91313 A9 1.93916 -0.00016 0.00015 -0.00170 -0.00170 1.93746 A10 1.85657 -0.00008 0.00027 -0.00026 -0.00001 1.85656 A11 1.91884 0.00011 0.00001 0.00046 0.00053 1.91937 A12 1.91211 0.00000 0.00073 -0.00039 0.00036 1.91247 A13 2.12237 -0.00002 -0.00018 0.00066 0.00053 2.12291 A14 2.15559 0.00016 -0.00004 -0.00154 -0.00171 2.15387 A15 2.00516 -0.00014 0.00023 0.00082 0.00111 2.00627 A16 2.12273 0.00004 -0.00077 0.00039 -0.00034 2.12239 A17 2.15103 0.00018 -0.00011 0.00207 0.00183 2.15286 A18 2.00939 -0.00022 0.00096 -0.00247 -0.00147 2.00792 A19 1.96022 -0.00017 0.00095 0.00411 0.00492 1.96514 A20 1.91365 0.00026 -0.00069 0.00032 -0.00034 1.91331 A21 1.91789 -0.00004 0.00024 -0.00045 -0.00017 1.91771 A22 1.89699 -0.00010 0.00015 -0.00185 -0.00166 1.89532 A23 1.92307 0.00010 0.00064 -0.00234 -0.00168 1.92139 A24 1.84857 -0.00003 -0.00140 -0.00006 -0.00147 1.84710 A25 1.96912 0.00002 -0.00033 -0.00332 -0.00382 1.96530 A26 1.91423 -0.00009 -0.00047 0.00079 0.00038 1.91461 A27 1.91519 0.00009 0.00021 0.00083 0.00107 1.91626 A28 1.91843 -0.00001 0.00047 0.00107 0.00159 1.92002 A29 1.89450 -0.00003 -0.00018 0.00084 0.00070 1.89521 A30 1.84838 0.00001 0.00035 0.00002 0.00034 1.84872 D1 0.98941 -0.00006 0.00196 -0.00147 0.00051 0.98992 D2 -1.04747 -0.00004 0.00230 -0.00231 -0.00001 -1.04749 D3 3.12030 0.00001 0.00156 -0.00138 0.00022 3.12052 D4 -1.05004 -0.00003 0.00214 0.00118 0.00332 -1.04672 D5 -3.08692 -0.00001 0.00248 0.00034 0.00279 -3.08413 D6 1.08085 0.00004 0.00174 0.00127 0.00303 1.08387 D7 3.11982 0.00001 0.00137 0.00077 0.00218 3.12200 D8 1.08293 0.00002 0.00171 -0.00006 0.00166 1.08459 D9 -1.03248 0.00008 0.00097 0.00087 0.00189 -1.03059 D10 2.93041 0.00002 -0.00380 -0.02076 -0.02458 2.90583 D11 0.81947 0.00008 -0.00414 -0.02136 -0.02550 0.79398 D12 -1.20553 -0.00001 -0.00219 -0.02122 -0.02342 -1.22895 D13 -1.31606 0.00000 -0.00291 -0.02353 -0.02644 -1.34250 D14 2.85619 0.00007 -0.00325 -0.02414 -0.02736 2.82883 D15 0.83119 -0.00002 -0.00130 -0.02399 -0.02528 0.80590 D16 0.79861 -0.00007 -0.00282 -0.02319 -0.02603 0.77258 D17 -1.31233 0.00000 -0.00315 -0.02380 -0.02695 -1.33928 D18 2.94586 -0.00010 -0.00121 -0.02365 -0.02487 2.92098 D19 0.73925 0.00005 0.00174 0.02269 0.02441 0.76366 D20 2.88407 -0.00001 0.00178 0.02232 0.02408 2.90815 D21 -1.37556 0.00001 0.00205 0.02327 0.02532 -1.35023 D22 2.87246 0.00009 0.00091 0.02308 0.02398 2.89644 D23 -1.26591 0.00003 0.00095 0.02272 0.02365 -1.24225 D24 0.75766 0.00004 0.00122 0.02366 0.02490 0.78255 D25 -1.37639 0.00006 0.00166 0.02281 0.02448 -1.35191 D26 0.76842 0.00000 0.00170 0.02245 0.02416 0.79258 D27 2.79198 0.00001 0.00198 0.02339 0.02540 2.81739 D28 -0.00045 -0.00010 0.00273 -0.00392 -0.00118 -0.00163 D29 -3.13320 -0.00001 0.00023 -0.00366 -0.00341 -3.13660 D30 -3.12942 0.00004 0.00280 0.00190 0.00471 -3.12472 D31 0.02101 0.00013 0.00030 0.00216 0.00248 0.02350 D32 -0.24243 -0.00018 -0.00238 -0.02557 -0.02792 -0.27035 D33 -2.38490 -0.00008 -0.00189 -0.02504 -0.02691 -2.41181 D34 1.88409 -0.00007 -0.00246 -0.02611 -0.02858 1.85552 D35 2.91101 -0.00005 -0.00231 -0.02011 -0.02239 2.88862 D36 0.76854 0.00005 -0.00182 -0.01958 -0.02137 0.74716 D37 -1.24565 0.00006 -0.00239 -0.02065 -0.02305 -1.26870 D38 -0.30547 -0.00003 0.00254 0.02276 0.02533 -0.28014 D39 1.81502 0.00011 0.00238 0.02456 0.02694 1.84196 D40 -2.44980 0.00007 0.00114 0.02215 0.02331 -2.42649 D41 2.84444 0.00006 0.00022 0.02299 0.02323 2.86767 D42 -1.31825 0.00020 0.00007 0.02479 0.02485 -1.29341 D43 0.70011 0.00016 -0.00118 0.02238 0.02121 0.72132 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.061765 0.001800 NO RMS Displacement 0.016440 0.001200 NO Predicted change in Energy=-1.624804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813205 -0.232982 0.167554 2 1 0 -1.297897 -1.061531 -0.351055 3 1 0 -1.535593 -0.314377 1.235958 4 6 0 -3.332715 -0.377521 0.017202 5 1 0 -3.662431 -1.360362 0.401823 6 1 0 -3.603770 -0.355476 -1.056079 7 6 0 -3.440403 2.094527 0.533250 8 6 0 -2.210798 2.258345 0.032694 9 1 0 -4.055572 2.943605 0.825647 10 1 0 -1.777275 3.247905 -0.103420 11 6 0 -1.333160 1.117374 -0.388055 12 1 0 -1.311579 1.077660 -1.498843 13 1 0 -0.288739 1.304498 -0.072199 14 6 0 -4.069248 0.749742 0.757516 15 1 0 -5.131391 0.770894 0.443643 16 1 0 -4.077930 0.540389 1.848533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104984 0.000000 3 H 1.106879 1.770127 0.000000 4 C 1.533757 2.178065 2.172326 0.000000 5 H 2.178418 2.499429 2.512629 1.105723 0.000000 6 H 2.172189 2.512493 3.087471 1.107199 1.771642 7 C 2.863356 3.915741 3.150384 2.527631 3.464509 8 C 2.526456 3.464423 2.919357 2.864738 3.916444 9 H 3.943603 5.003051 4.139214 3.493706 4.342617 10 H 3.491603 4.343083 3.813423 3.946854 5.004519 11 C 1.537076 2.179504 2.174467 2.529261 3.491215 12 H 2.178598 2.427703 3.076863 2.915636 3.883682 13 H 2.178376 2.587326 2.426248 3.478933 4.325272 14 C 2.530520 3.491422 2.789384 1.536641 2.178200 15 H 3.477694 4.322616 3.838664 2.176222 2.588792 16 H 2.924513 3.890105 2.751244 2.179834 2.424554 6 7 8 9 10 6 H 0.000000 7 C 2.924921 0.000000 8 C 3.155607 1.337655 0.000000 9 H 3.824782 1.088514 2.121685 0.000000 10 H 4.150662 2.121704 1.088898 2.479194 0.000000 11 C 2.787689 2.498820 1.499698 3.495672 2.194862 12 H 2.739353 3.113729 2.132655 4.051481 2.621839 13 H 3.835748 3.305103 2.148288 4.204977 2.448172 14 C 2.174236 1.501395 2.501017 2.194964 3.497881 15 H 2.418988 2.149296 3.303218 2.454381 4.205349 16 H 3.076389 2.133484 3.120068 2.611942 4.053859 11 12 13 14 15 11 C 0.000000 12 H 1.111707 0.000000 13 H 1.107067 1.770020 0.000000 14 C 2.988923 3.578187 3.910043 0.000000 15 H 3.903630 4.296315 4.899195 1.107751 0.000000 16 H 3.587338 4.375646 4.316369 1.110956 1.771053 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 -0.693584 1.198004 0.312447 2 1 0 -1.235649 2.115306 0.019680 3 1 0 -0.611572 1.224106 1.415975 4 6 0 0.708723 1.190363 -0.308752 5 1 0 1.263555 2.098800 -0.009546 6 1 0 0.626530 1.224171 -1.412378 7 6 0 0.658085 -1.311965 0.044394 8 6 0 -0.676617 -1.303123 -0.044002 9 1 0 1.221056 -2.242461 0.090273 10 1 0 -1.252569 -2.226710 -0.075063 11 6 0 -1.489816 -0.045087 -0.115739 12 1 0 -1.851453 0.084235 -1.158997 13 1 0 -2.398529 -0.143600 0.508867 14 6 0 1.490422 -0.064188 0.111145 15 1 0 2.390075 -0.174155 -0.525756 16 1 0 1.865278 0.056283 1.149987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7089881 4.5429278 2.5436477 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 146.4333560862 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001204 0.000018 -0.001961 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617440189004E-02 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9997 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 0.000472696 0.000031046 0.000130083 2 1 0.000076446 0.000069675 0.000042655 3 1 0.000017719 0.000073855 0.000088781 4 6 -0.000503581 -0.000578940 0.000016971 5 1 0.000058876 0.000248927 -0.000279797 6 1 -0.000007419 0.000018419 0.000094807 7 6 0.000595268 -0.000194508 -0.000283796 8 6 -0.000932625 0.000304452 0.001273986 9 1 -0.000033141 -0.000091788 -0.000053309 10 1 -0.000156692 -0.000231064 -0.000334796 11 6 0.000053484 -0.000411885 -0.001337576 12 1 0.000015616 0.000166617 0.000349069 13 1 0.000276363 -0.000114901 0.000286852 14 6 0.000108722 0.000580906 0.000223240 15 1 -0.000069736 0.000012728 -0.000021070 16 1 0.000028005 0.000116462 -0.000196098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337576 RMS 0.000382181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822305 RMS 0.000170249 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 DE= -1.43D-05 DEPred=-1.62D-05 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.5119D+00 4.1135D-01 Trust test= 8.78D-01 RLast= 1.37D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00113 0.00281 0.01132 0.01395 0.02301 Eigenvalues --- 0.03018 0.03415 0.04173 0.04459 0.04694 Eigenvalues --- 0.04992 0.05238 0.05541 0.07692 0.08062 Eigenvalues --- 0.08794 0.09579 0.09687 0.10916 0.11041 Eigenvalues --- 0.12382 0.15252 0.15889 0.18665 0.18979 Eigenvalues --- 0.22002 0.27802 0.28762 0.31381 0.31766 Eigenvalues --- 0.32623 0.32785 0.32862 0.32963 0.33429 Eigenvalues --- 0.33875 0.34941 0.35687 0.38877 0.41472 Eigenvalues --- 0.488171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-3.63921862D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10859 -0.00443 -0.29002 0.18587 Iteration 1 RMS(Cart)= 0.00393905 RMS(Int)= 0.00001226 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00000824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000824 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08812 -0.00004 0.00024 -0.00045 -0.00021 2.08791 R2 2.09170 0.00008 0.00011 0.00005 0.00016 2.09186 R3 2.89838 0.00052 0.00122 -0.00068 0.00054 2.89892 R4 2.90465 -0.00005 -0.00004 -0.00040 -0.00045 2.90421 R5 2.08951 -0.00034 0.00049 -0.00135 -0.00085 2.08866 R6 2.09230 -0.00009 0.00000 -0.00029 -0.00029 2.09201 R7 2.90383 0.00028 -0.00012 0.00053 0.00042 2.90425 R8 2.52780 -0.00082 0.00000 0.00000 0.00000 2.52780 R9 2.05699 -0.00007 -0.00045 -0.00002 -0.00047 2.05653 R10 2.83723 -0.00047 -0.00011 -0.00082 -0.00092 2.83630 R11 2.05772 -0.00023 0.00001 -0.00036 -0.00035 2.05737 R12 2.83402 0.00055 0.00080 0.00066 0.00145 2.83546 R13 2.10082 -0.00035 -0.00012 -0.00092 -0.00104 2.09978 R14 2.09205 0.00032 -0.00037 0.00135 0.00098 2.09304 R15 2.09335 0.00007 0.00004 0.00007 0.00011 2.09346 R16 2.09940 -0.00021 -0.00011 -0.00051 -0.00063 2.09878 A1 1.85555 -0.00001 -0.00076 0.00032 -0.00043 1.85511 A2 1.92340 0.00010 0.00088 -0.00011 0.00077 1.92417 A3 1.92138 -0.00002 0.00030 0.00013 0.00043 1.92181 A4 1.91364 0.00005 0.00041 -0.00042 -0.00001 1.91363 A5 1.91259 0.00001 -0.00055 0.00028 -0.00028 1.91232 A6 1.93560 -0.00012 -0.00030 -0.00019 -0.00047 1.93513 A7 1.92313 0.00006 0.00075 0.00015 0.00089 1.92402 A8 1.91313 0.00003 0.00050 -0.00055 -0.00007 1.91306 A9 1.93746 -0.00011 -0.00044 -0.00100 -0.00140 1.93606 A10 1.85656 -0.00006 -0.00026 -0.00028 -0.00053 1.85603 A11 1.91937 0.00009 0.00009 0.00150 0.00158 1.92095 A12 1.91247 -0.00001 -0.00064 0.00021 -0.00044 1.91203 A13 2.12291 0.00001 0.00025 0.00034 0.00058 2.12349 A14 2.15387 0.00012 -0.00018 -0.00037 -0.00054 2.15333 A15 2.00627 -0.00013 -0.00007 0.00008 0.00000 2.00627 A16 2.12239 -0.00003 0.00068 -0.00013 0.00057 2.12295 A17 2.15286 0.00023 0.00030 0.00034 0.00066 2.15352 A18 2.00792 -0.00021 -0.00105 -0.00024 -0.00128 2.00664 A19 1.96514 -0.00023 -0.00036 -0.00043 -0.00078 1.96436 A20 1.91331 0.00022 0.00058 0.00164 0.00222 1.91553 A21 1.91771 -0.00013 -0.00016 -0.00143 -0.00157 1.91614 A22 1.89532 0.00001 -0.00033 0.00050 0.00017 1.89549 A23 1.92139 0.00014 -0.00074 0.00026 -0.00047 1.92092 A24 1.84710 0.00002 0.00108 -0.00051 0.00056 1.84766 A25 1.96530 0.00005 -0.00017 -0.00092 -0.00106 1.96424 A26 1.91461 -0.00003 0.00052 -0.00016 0.00035 1.91496 A27 1.91626 0.00006 -0.00007 0.00042 0.00036 1.91662 A28 1.92002 -0.00001 -0.00022 0.00072 0.00049 1.92051 A29 1.89521 -0.00008 0.00022 -0.00026 -0.00005 1.89516 A30 1.84872 0.00001 -0.00030 0.00027 -0.00003 1.84870 D1 0.98992 -0.00001 -0.00219 -0.00393 -0.00612 0.98380 D2 -1.04749 0.00001 -0.00260 -0.00336 -0.00596 -1.05344 D3 3.12052 0.00007 -0.00185 -0.00260 -0.00446 3.11606 D4 -1.04672 -0.00008 -0.00202 -0.00402 -0.00604 -1.05276 D5 -3.08413 -0.00006 -0.00243 -0.00344 -0.00587 -3.09000 D6 1.08387 0.00000 -0.00168 -0.00269 -0.00437 1.07951 D7 3.12200 -0.00005 -0.00141 -0.00396 -0.00538 3.11663 D8 1.08459 -0.00003 -0.00182 -0.00339 -0.00521 1.07938 D9 -1.03059 0.00003 -0.00107 -0.00264 -0.00371 -1.03429 D10 2.90583 0.00007 0.00108 -0.00084 0.00025 2.90609 D11 0.79398 0.00006 0.00135 -0.00234 -0.00099 0.79298 D12 -1.22895 -0.00001 -0.00020 -0.00185 -0.00205 -1.23099 D13 -1.34250 0.00005 0.00001 -0.00020 -0.00019 -1.34269 D14 2.82883 0.00003 0.00028 -0.00171 -0.00143 2.82739 D15 0.80590 -0.00004 -0.00127 -0.00121 -0.00249 0.80342 D16 0.77258 0.00004 -0.00004 -0.00067 -0.00069 0.77188 D17 -1.33928 0.00003 0.00023 -0.00217 -0.00194 -1.34122 D18 2.92098 -0.00004 -0.00132 -0.00168 -0.00299 2.91799 D19 0.76366 -0.00004 0.00140 0.00487 0.00627 0.76993 D20 2.90815 -0.00004 0.00138 0.00504 0.00642 2.91456 D21 -1.35023 -0.00001 0.00128 0.00552 0.00679 -1.34344 D22 2.89644 0.00002 0.00212 0.00541 0.00754 2.90398 D23 -1.24225 0.00002 0.00210 0.00558 0.00768 -1.23457 D24 0.78255 0.00005 0.00200 0.00606 0.00806 0.79061 D25 -1.35191 -0.00001 0.00149 0.00607 0.00755 -1.34436 D26 0.79258 -0.00001 0.00147 0.00624 0.00770 0.80028 D27 2.81739 0.00002 0.00137 0.00671 0.00807 2.82546 D28 -0.00163 -0.00009 -0.00245 0.00001 -0.00244 -0.00407 D29 -3.13660 0.00011 -0.00054 0.00473 0.00418 -3.13242 D30 -3.12472 -0.00012 -0.00196 -0.00327 -0.00523 -3.12995 D31 0.02350 0.00008 -0.00005 0.00144 0.00138 0.02488 D32 -0.27035 -0.00003 -0.00099 -0.00453 -0.00553 -0.27588 D33 -2.41181 -0.00001 -0.00138 -0.00421 -0.00559 -2.41740 D34 1.85552 0.00002 -0.00102 -0.00478 -0.00580 1.84972 D35 2.88862 -0.00005 -0.00054 -0.00762 -0.00816 2.88046 D36 0.74716 -0.00004 -0.00092 -0.00729 -0.00822 0.73894 D37 -1.26870 0.00000 -0.00057 -0.00786 -0.00843 -1.27713 D38 -0.28014 -0.00017 0.00042 0.00141 0.00182 -0.27832 D39 1.84196 -0.00003 0.00069 0.00355 0.00424 1.84620 D40 -2.42649 0.00007 0.00139 0.00336 0.00475 -2.42174 D41 2.86767 0.00002 0.00219 0.00584 0.00803 2.87570 D42 -1.29341 0.00016 0.00246 0.00799 0.01044 -1.28296 D43 0.72132 0.00026 0.00315 0.00780 0.01096 0.73228 Item Value Threshold Converged? Maximum Force 0.000566 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.015073 0.001800 NO RMS Displacement 0.003940 0.001200 NO Predicted change in Energy=-5.302399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813681 -0.233371 0.167706 2 1 0 -1.297908 -1.062423 -0.349395 3 1 0 -1.537410 -0.314369 1.236577 4 6 0 -3.333444 -0.376488 0.015619 5 1 0 -3.664605 -1.360601 0.394401 6 1 0 -3.603695 -0.348768 -1.057574 7 6 0 -3.441148 2.094100 0.533201 8 6 0 -2.211581 2.257664 0.032471 9 1 0 -4.058339 2.942913 0.821152 10 1 0 -1.780206 3.246973 -0.110637 11 6 0 -1.332485 1.116498 -0.387438 12 1 0 -1.307190 1.078414 -1.497653 13 1 0 -0.288794 1.303081 -0.067055 14 6 0 -4.068115 0.749449 0.760245 15 1 0 -5.131876 0.769655 0.451619 16 1 0 -4.071229 0.539966 1.850931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104872 0.000000 3 H 1.106965 1.769818 0.000000 4 C 1.534045 2.178795 2.172633 0.000000 5 H 2.178982 2.498679 2.515714 1.105270 0.000000 6 H 2.172275 2.515447 3.087692 1.107044 1.770804 7 C 2.863452 3.916132 3.149552 2.526518 3.464701 8 C 2.526235 3.464621 2.918858 2.863148 3.915879 9 H 3.943889 5.003286 4.139752 3.491816 4.342508 10 H 3.491617 4.342869 3.815376 3.944358 5.003575 11 C 1.536841 2.179528 2.174120 2.528892 3.490856 12 H 2.179618 2.429355 3.077152 2.917608 3.884079 13 H 2.177401 2.587207 2.423767 3.478172 4.324841 14 C 2.529725 3.491164 2.786228 1.536862 2.179213 15 H 3.478087 4.324054 3.835551 2.176717 2.587305 16 H 2.920243 3.885922 2.743639 2.180043 2.428781 6 7 8 9 10 6 H 0.000000 7 C 2.919690 0.000000 8 C 3.149550 1.337655 0.000000 9 H 3.817260 1.088267 2.121816 0.000000 10 H 4.141395 2.121880 1.088714 2.480035 0.000000 11 C 2.784687 2.499948 1.500463 3.496678 2.194538 12 H 2.739426 3.116049 2.133033 4.052411 2.617289 13 H 3.833837 3.305050 2.149010 4.205643 2.450495 14 C 2.173990 1.500907 2.500218 2.194331 3.497226 15 H 2.421543 2.149272 3.304236 2.451955 4.205583 16 H 3.076985 2.132779 3.116982 2.614338 4.052706 11 12 13 14 15 11 C 0.000000 12 H 1.111157 0.000000 13 H 1.107588 1.770373 0.000000 14 C 2.989243 3.581763 3.908222 0.000000 15 H 3.906365 4.303860 4.899899 1.107811 0.000000 16 H 3.583769 4.375254 4.309041 1.110625 1.770819 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 -0.702115 1.193028 0.312126 2 1 0 -1.251054 2.106564 0.020817 3 1 0 -0.618627 1.219537 1.415620 4 6 0 0.699558 1.194431 -0.311253 5 1 0 1.247316 2.108674 -0.018434 6 1 0 0.615396 1.221709 -1.414756 7 6 0 0.668513 -1.306764 0.044214 8 6 0 -0.666232 -1.307727 -0.043970 9 1 0 1.239026 -2.232584 0.085384 10 1 0 -1.235362 -2.235062 -0.081870 11 6 0 -1.489978 -0.055591 -0.114607 12 1 0 -1.856388 0.069383 -1.156141 13 1 0 -2.395580 -0.160617 0.514365 14 6 0 1.490543 -0.052897 0.113553 15 1 0 2.394094 -0.155922 -0.519081 16 1 0 1.859442 0.071437 1.153718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108801 4.5421764 2.5446371 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 146.4413109039 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000223 -0.000078 -0.003742 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618265013131E-02 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 0.9997 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 0.000294819 -0.000115162 0.000098647 2 1 0.000035496 0.000044544 -0.000016632 3 1 -0.000014294 0.000049360 0.000069401 4 6 -0.000332307 -0.000365949 0.000018732 5 1 0.000021816 0.000168111 -0.000109906 6 1 -0.000022460 0.000002726 -0.000008812 7 6 0.000786565 -0.000037662 -0.000506699 8 6 -0.000781129 0.000091642 0.000668538 9 1 -0.000010688 0.000046315 0.000064439 10 1 -0.000091549 -0.000133932 -0.000118680 11 6 0.000087190 0.000015287 -0.000623844 12 1 -0.000027593 0.000078090 0.000215842 13 1 0.000091990 -0.000047785 0.000139965 14 6 -0.000013811 0.000194175 0.000174397 15 1 -0.000025307 -0.000007709 -0.000033337 16 1 0.000001264 0.000017950 -0.000032051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786565 RMS 0.000247842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825002 RMS 0.000113540 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 18 DE= -8.25D-06 DEPred=-5.30D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 3.5119D+00 1.1567D-01 Trust test= 1.56D+00 RLast= 3.86D-02 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00122 0.00297 0.01092 0.01456 0.01974 Eigenvalues --- 0.02929 0.03263 0.04187 0.04401 0.04709 Eigenvalues --- 0.04975 0.05245 0.05557 0.07504 0.08040 Eigenvalues --- 0.08801 0.09473 0.09628 0.10677 0.11071 Eigenvalues --- 0.12359 0.15271 0.15895 0.18612 0.18816 Eigenvalues --- 0.21984 0.27963 0.28756 0.29695 0.31765 Eigenvalues --- 0.32169 0.32805 0.32842 0.32962 0.33218 Eigenvalues --- 0.33550 0.34768 0.35381 0.37347 0.41394 Eigenvalues --- 0.466411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.02011124D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33852 -0.27198 -0.09039 -0.05720 0.08104 Iteration 1 RMS(Cart)= 0.00122204 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000767 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08791 -0.00001 -0.00006 -0.00010 -0.00016 2.08774 R2 2.09186 0.00006 0.00006 0.00012 0.00018 2.09204 R3 2.89892 0.00033 0.00072 0.00041 0.00113 2.90005 R4 2.90421 0.00011 0.00008 0.00039 0.00046 2.90467 R5 2.08866 -0.00019 -0.00038 -0.00051 -0.00090 2.08776 R6 2.09201 0.00001 -0.00014 0.00013 -0.00001 2.09200 R7 2.90425 0.00012 0.00010 0.00035 0.00047 2.90472 R8 2.52780 -0.00083 0.00000 0.00000 0.00000 2.52780 R9 2.05653 0.00006 -0.00027 0.00037 0.00010 2.05662 R10 2.83630 -0.00004 -0.00042 0.00017 -0.00025 2.83606 R11 2.05737 -0.00014 -0.00034 -0.00020 -0.00054 2.05683 R12 2.83546 0.00016 0.00084 -0.00028 0.00056 2.83602 R13 2.09978 -0.00022 -0.00069 -0.00042 -0.00111 2.09867 R14 2.09304 0.00012 0.00023 0.00025 0.00048 2.09352 R15 2.09346 0.00003 0.00006 0.00006 0.00012 2.09358 R16 2.09878 -0.00003 -0.00024 0.00003 -0.00021 2.09857 A1 1.85511 0.00001 -0.00008 0.00054 0.00047 1.85558 A2 1.92417 0.00005 0.00028 0.00024 0.00051 1.92468 A3 1.92181 0.00000 -0.00012 -0.00009 -0.00021 1.92160 A4 1.91363 0.00002 -0.00010 -0.00038 -0.00049 1.91314 A5 1.91232 0.00000 -0.00041 -0.00003 -0.00045 1.91187 A6 1.93513 -0.00007 0.00040 -0.00026 0.00016 1.93529 A7 1.92402 0.00007 0.00039 0.00024 0.00061 1.92463 A8 1.91306 0.00004 -0.00006 0.00006 -0.00001 1.91305 A9 1.93606 -0.00013 -0.00004 -0.00066 -0.00067 1.93539 A10 1.85603 -0.00004 -0.00025 0.00005 -0.00020 1.85583 A11 1.92095 0.00005 0.00036 0.00015 0.00050 1.92144 A12 1.91203 0.00001 -0.00041 0.00020 -0.00021 1.91182 A13 2.12349 -0.00008 0.00021 -0.00032 -0.00012 2.12337 A14 2.15333 0.00016 -0.00010 0.00027 0.00019 2.15352 A15 2.00627 -0.00007 -0.00011 0.00002 -0.00010 2.00617 A16 2.12295 -0.00004 0.00043 -0.00013 0.00029 2.12325 A17 2.15352 0.00013 0.00043 -0.00017 0.00027 2.15379 A18 2.00664 -0.00009 -0.00091 0.00030 -0.00061 2.00603 A19 1.96436 -0.00010 -0.00020 -0.00039 -0.00058 1.96378 A20 1.91553 0.00009 0.00112 0.00034 0.00146 1.91698 A21 1.91614 -0.00006 -0.00107 -0.00028 -0.00135 1.91479 A22 1.89549 0.00000 -0.00002 -0.00014 -0.00016 1.89533 A23 1.92092 0.00005 -0.00070 0.00045 -0.00025 1.92067 A24 1.84766 0.00002 0.00094 0.00006 0.00100 1.84866 A25 1.96424 -0.00002 -0.00017 -0.00021 -0.00034 1.96390 A26 1.91496 -0.00002 0.00009 -0.00040 -0.00032 1.91464 A27 1.91662 0.00003 0.00005 0.00021 0.00026 1.91687 A28 1.92051 0.00001 -0.00016 0.00018 0.00000 1.92052 A29 1.89516 -0.00001 0.00026 0.00000 0.00025 1.89541 A30 1.84870 0.00001 -0.00006 0.00024 0.00018 1.84888 D1 0.98380 0.00003 -0.00054 -0.00105 -0.00159 0.98221 D2 -1.05344 0.00001 -0.00042 -0.00129 -0.00171 -1.05515 D3 3.11606 0.00006 0.00015 -0.00115 -0.00100 3.11506 D4 -1.05276 -0.00002 -0.00055 -0.00163 -0.00217 -1.05493 D5 -3.09000 -0.00004 -0.00043 -0.00186 -0.00229 -3.09229 D6 1.07951 0.00000 0.00014 -0.00172 -0.00158 1.07792 D7 3.11663 0.00001 -0.00022 -0.00117 -0.00140 3.11523 D8 1.07938 -0.00001 -0.00011 -0.00140 -0.00151 1.07787 D9 -1.03429 0.00004 0.00047 -0.00127 -0.00081 -1.03510 D10 2.90609 0.00003 -0.00127 0.00189 0.00063 2.90672 D11 0.79298 0.00003 -0.00189 0.00209 0.00020 0.79319 D12 -1.23099 -0.00002 -0.00306 0.00199 -0.00107 -1.23206 D13 -1.34269 0.00004 -0.00167 0.00248 0.00082 -1.34187 D14 2.82739 0.00004 -0.00229 0.00268 0.00039 2.82778 D15 0.80342 -0.00001 -0.00346 0.00258 -0.00089 0.80253 D16 0.77188 0.00001 -0.00181 0.00182 0.00002 0.77190 D17 -1.34122 0.00002 -0.00243 0.00202 -0.00041 -1.34163 D18 2.91799 -0.00003 -0.00360 0.00191 -0.00168 2.91631 D19 0.76993 -0.00002 0.00117 0.00053 0.00170 0.77163 D20 2.91456 -0.00003 0.00091 0.00033 0.00124 2.91581 D21 -1.34344 -0.00002 0.00092 0.00051 0.00143 -1.34201 D22 2.90398 0.00002 0.00188 0.00048 0.00237 2.90635 D23 -1.23457 0.00001 0.00162 0.00028 0.00191 -1.23266 D24 0.79061 0.00001 0.00163 0.00047 0.00209 0.79270 D25 -1.34436 0.00001 0.00154 0.00075 0.00229 -1.34207 D26 0.80028 0.00000 0.00128 0.00055 0.00183 0.80211 D27 2.82546 0.00001 0.00129 0.00073 0.00202 2.82748 D28 -0.00407 -0.00006 -0.00306 -0.00134 -0.00440 -0.00847 D29 -3.13242 0.00000 0.00088 -0.00109 -0.00022 -3.13265 D30 -3.12995 -0.00003 -0.00318 0.00090 -0.00228 -3.13222 D31 0.02488 0.00003 0.00076 0.00115 0.00190 0.02678 D32 -0.27588 -0.00004 -0.00195 -0.00063 -0.00259 -0.27846 D33 -2.41740 -0.00001 -0.00184 -0.00010 -0.00195 -2.41934 D34 1.84972 -0.00002 -0.00182 -0.00049 -0.00231 1.84741 D35 2.88046 -0.00001 -0.00207 0.00148 -0.00059 2.87987 D36 0.73894 0.00002 -0.00195 0.00200 0.00005 0.73899 D37 -1.27713 0.00001 -0.00193 0.00162 -0.00031 -1.27744 D38 -0.27832 -0.00005 0.00117 -0.00167 -0.00050 -0.27882 D39 1.84620 0.00000 0.00244 -0.00159 0.00085 1.84706 D40 -2.42174 0.00005 0.00317 -0.00135 0.00182 -2.41992 D41 2.87570 0.00000 0.00486 -0.00143 0.00342 2.87912 D42 -1.28296 0.00005 0.00613 -0.00135 0.00477 -1.27819 D43 0.73228 0.00011 0.00686 -0.00112 0.00574 0.73802 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005484 0.001800 NO RMS Displacement 0.001222 0.001200 NO Predicted change in Energy=-1.756903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813653 -0.233566 0.167553 2 1 0 -1.297429 -1.062525 -0.349063 3 1 0 -1.538082 -0.313777 1.236764 4 6 0 -3.334002 -0.376645 0.015252 5 1 0 -3.665586 -1.360699 0.392432 6 1 0 -3.604277 -0.347418 -1.057891 7 6 0 -3.441401 2.093798 0.532670 8 6 0 -2.211588 2.257435 0.032568 9 1 0 -4.058464 2.942673 0.820910 10 1 0 -1.781336 3.246484 -0.113539 11 6 0 -1.331997 1.116386 -0.387668 12 1 0 -1.305597 1.079650 -1.497316 13 1 0 -0.288662 1.302308 -0.064865 14 6 0 -4.067923 0.749318 0.761089 15 1 0 -5.132078 0.769237 0.453569 16 1 0 -4.069631 0.540033 1.851705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104786 0.000000 3 H 1.107062 1.770137 0.000000 4 C 1.534642 2.179629 2.172872 0.000000 5 H 2.179600 2.499378 2.516985 1.104796 0.000000 6 H 2.172788 2.517015 3.087999 1.107041 1.770292 7 C 2.863476 3.916178 3.148777 2.526330 3.464603 8 C 2.526195 3.464602 2.918019 2.863301 3.915930 9 H 3.943924 5.003375 4.138807 3.491676 4.342459 10 H 3.491532 4.342487 3.815488 3.943909 5.003252 11 C 1.537086 2.179527 2.174079 2.529725 3.491439 12 H 2.180469 2.430528 3.077480 2.919432 3.885357 13 H 2.176815 2.586661 2.422194 3.478419 4.324852 14 C 2.529837 3.491539 2.785055 1.537109 2.179439 15 H 3.478413 4.324824 3.834465 2.176751 2.586689 16 H 2.919633 3.885444 2.741512 2.180368 2.430125 6 7 8 9 10 6 H 0.000000 7 C 2.918210 0.000000 8 C 3.148642 1.337655 0.000000 9 H 3.815872 1.088318 2.121788 0.000000 10 H 4.138966 2.121812 1.088430 2.480082 0.000000 11 C 2.784812 2.500389 1.500758 3.497086 2.194167 12 H 2.741085 3.116248 2.132732 4.052567 2.614638 13 H 3.834188 3.305037 2.149280 4.205568 2.451583 14 C 2.174048 1.500777 2.500228 2.194191 3.497040 15 H 2.421900 2.149211 3.304730 2.451818 4.205453 16 H 3.077315 2.132771 3.116257 2.614449 4.052574 11 12 13 14 15 11 C 0.000000 12 H 1.110570 0.000000 13 H 1.107843 1.770776 0.000000 14 C 2.989929 3.583288 3.907788 0.000000 15 H 3.907532 4.306305 4.900165 1.107877 0.000000 16 H 3.583520 4.375730 4.306975 1.110516 1.770907 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 -0.701799 1.193348 0.311989 2 1 0 -1.250771 2.106941 0.021248 3 1 0 -0.617551 1.219043 1.415541 4 6 0 0.700309 1.194201 -0.311885 5 1 0 1.248252 2.108325 -0.020833 6 1 0 0.615931 1.219915 -1.415405 7 6 0 0.668219 -1.306769 0.043731 8 6 0 -0.666577 -1.307435 -0.043684 9 1 0 1.238420 -2.232827 0.085245 10 1 0 -1.235836 -2.234228 -0.084656 11 6 0 -1.490537 -0.055099 -0.114516 12 1 0 -1.858011 0.068633 -1.155198 13 1 0 -2.394951 -0.159368 0.516735 14 6 0 1.490619 -0.053373 0.114346 15 1 0 2.394845 -0.156558 -0.517414 16 1 0 1.858263 0.070883 1.154848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111760 4.5404705 2.5443966 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 146.4369167219 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000012 0.000158 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618440781412E-02 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 0.9997 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 0.000001575 -0.000047209 0.000016198 2 1 -0.000018823 0.000022701 -0.000012670 3 1 -0.000020329 0.000016256 0.000003720 4 6 0.000015306 -0.000039038 -0.000003275 5 1 0.000013249 0.000021988 -0.000001544 6 1 0.000007750 0.000007106 -0.000007676 7 6 0.000900493 0.000037615 -0.000309426 8 6 -0.000835818 -0.000092212 0.000316269 9 1 -0.000021757 0.000044540 0.000001138 10 1 -0.000013854 0.000007873 -0.000000912 11 6 -0.000011452 0.000026468 -0.000051230 12 1 -0.000011363 -0.000018640 0.000024474 13 1 0.000010866 -0.000003625 0.000026531 14 6 -0.000016516 0.000026199 0.000012008 15 1 -0.000004600 -0.000005703 -0.000007346 16 1 0.000005274 -0.000004320 -0.000006259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900493 RMS 0.000189921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868503 RMS 0.000095685 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 14 15 16 17 18 19 DE= -1.76D-06 DEPred=-1.76D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 3.5119D+00 4.1602D-02 Trust test= 1.00D+00 RLast= 1.39D-02 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00112 0.00307 0.01051 0.01464 0.02026 Eigenvalues --- 0.02974 0.03250 0.04194 0.04401 0.04723 Eigenvalues --- 0.04985 0.05170 0.05538 0.07475 0.08036 Eigenvalues --- 0.08807 0.09472 0.09651 0.10684 0.11084 Eigenvalues --- 0.12347 0.15324 0.15891 0.18556 0.18833 Eigenvalues --- 0.22089 0.27949 0.28410 0.29258 0.31734 Eigenvalues --- 0.32128 0.32807 0.32892 0.32966 0.33178 Eigenvalues --- 0.33702 0.34770 0.35379 0.38168 0.41659 Eigenvalues --- 0.465981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.26844672D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93846 0.11830 -0.06115 -0.00295 0.00734 Iteration 1 RMS(Cart)= 0.00024953 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08774 -0.00002 -0.00001 -0.00004 -0.00006 2.08769 R2 2.09204 0.00000 -0.00001 0.00001 0.00000 2.09204 R3 2.90005 -0.00008 -0.00003 -0.00001 -0.00005 2.90001 R4 2.90467 -0.00002 -0.00003 0.00009 0.00006 2.90473 R5 2.08776 -0.00002 -0.00002 -0.00007 -0.00009 2.08767 R6 2.09200 0.00001 -0.00002 0.00004 0.00002 2.09202 R7 2.90472 -0.00002 0.00000 0.00003 0.00003 2.90475 R8 2.52780 -0.00087 0.00000 0.00000 0.00000 2.52780 R9 2.05662 0.00005 -0.00002 0.00014 0.00012 2.05674 R10 2.83606 0.00003 -0.00005 -0.00001 -0.00006 2.83600 R11 2.05683 0.00000 -0.00001 0.00000 -0.00001 2.05682 R12 2.83602 0.00003 0.00006 -0.00001 0.00004 2.83606 R13 2.09867 -0.00002 -0.00002 -0.00007 -0.00010 2.09858 R14 2.09352 0.00002 0.00003 0.00003 0.00006 2.09358 R15 2.09358 0.00001 0.00000 0.00000 0.00000 2.09359 R16 2.09857 -0.00001 -0.00002 0.00001 -0.00002 2.09856 A1 1.85558 0.00000 0.00000 0.00026 0.00026 1.85584 A2 1.92468 0.00001 -0.00002 -0.00004 -0.00006 1.92462 A3 1.92160 0.00003 0.00000 -0.00009 -0.00010 1.92150 A4 1.91314 0.00002 0.00001 -0.00008 -0.00007 1.91307 A5 1.91187 0.00001 0.00000 -0.00001 -0.00001 1.91186 A6 1.93529 -0.00007 0.00002 -0.00003 -0.00001 1.93528 A7 1.92463 0.00002 -0.00001 0.00002 0.00000 1.92463 A8 1.91305 0.00002 -0.00003 0.00001 -0.00003 1.91302 A9 1.93539 -0.00008 0.00004 -0.00013 -0.00009 1.93531 A10 1.85583 -0.00001 -0.00001 0.00011 0.00010 1.85593 A11 1.92144 0.00004 0.00003 -0.00002 0.00001 1.92145 A12 1.91182 0.00001 -0.00001 0.00003 0.00001 1.91183 A13 2.12337 -0.00006 0.00003 -0.00013 -0.00010 2.12326 A14 2.15352 0.00010 -0.00001 0.00009 0.00008 2.15361 A15 2.00617 -0.00004 -0.00001 0.00004 0.00003 2.00620 A16 2.12325 -0.00005 0.00001 -0.00006 -0.00005 2.12320 A17 2.15379 0.00006 0.00002 -0.00006 -0.00005 2.15374 A18 2.00603 -0.00002 -0.00003 0.00012 0.00009 2.00612 A19 1.96378 -0.00001 -0.00002 0.00001 -0.00001 1.96377 A20 1.91698 -0.00001 0.00005 -0.00014 -0.00009 1.91689 A21 1.91479 0.00000 -0.00005 -0.00008 -0.00014 1.91466 A22 1.89533 0.00002 0.00004 0.00009 0.00013 1.89546 A23 1.92067 0.00000 -0.00002 -0.00005 -0.00007 1.92060 A24 1.84866 0.00001 0.00001 0.00018 0.00019 1.84885 A25 1.96390 -0.00002 0.00001 -0.00009 -0.00008 1.96382 A26 1.91464 0.00000 0.00001 -0.00005 -0.00004 1.91460 A27 1.91687 0.00000 -0.00001 -0.00003 -0.00004 1.91683 A28 1.92052 0.00001 -0.00001 0.00004 0.00004 1.92055 A29 1.89541 0.00001 0.00000 0.00007 0.00006 1.89548 A30 1.84888 0.00000 -0.00001 0.00007 0.00007 1.84895 D1 0.98221 0.00002 0.00001 -0.00002 -0.00001 0.98219 D2 -1.05515 0.00001 0.00006 -0.00017 -0.00012 -1.05527 D3 3.11506 0.00003 0.00007 -0.00013 -0.00006 3.11500 D4 -1.05493 0.00000 0.00002 -0.00027 -0.00024 -1.05518 D5 -3.09229 -0.00002 0.00007 -0.00042 -0.00035 -3.09264 D6 1.07792 0.00001 0.00008 -0.00037 -0.00029 1.07763 D7 3.11523 0.00002 0.00000 -0.00018 -0.00018 3.11505 D8 1.07787 0.00001 0.00005 -0.00033 -0.00029 1.07759 D9 -1.03510 0.00003 0.00006 -0.00029 -0.00023 -1.03533 D10 2.90672 0.00000 -0.00006 -0.00023 -0.00029 2.90643 D11 0.79319 -0.00001 -0.00013 -0.00025 -0.00038 0.79280 D12 -1.23206 -0.00001 -0.00014 -0.00034 -0.00048 -1.23254 D13 -1.34187 0.00003 -0.00006 0.00002 -0.00004 -1.34191 D14 2.82778 0.00002 -0.00013 0.00000 -0.00013 2.82765 D15 0.80253 0.00001 -0.00014 -0.00009 -0.00023 0.80230 D16 0.77190 0.00001 -0.00004 -0.00010 -0.00014 0.77176 D17 -1.34163 0.00000 -0.00011 -0.00013 -0.00024 -1.34187 D18 2.91631 0.00000 -0.00012 -0.00021 -0.00033 2.91597 D19 0.77163 0.00000 -0.00007 0.00027 0.00020 0.77183 D20 2.91581 0.00000 -0.00006 0.00023 0.00016 2.91597 D21 -1.34201 0.00000 -0.00007 0.00027 0.00020 -1.34182 D22 2.90635 0.00000 -0.00004 0.00019 0.00015 2.90650 D23 -1.23266 -0.00001 -0.00003 0.00015 0.00011 -1.23255 D24 0.79270 -0.00001 -0.00004 0.00019 0.00015 0.79285 D25 -1.34207 0.00002 -0.00005 0.00033 0.00028 -1.34178 D26 0.80211 0.00001 -0.00004 0.00028 0.00025 0.80236 D27 2.82748 0.00001 -0.00004 0.00033 0.00028 2.82776 D28 -0.00847 0.00000 0.00002 0.00008 0.00010 -0.00837 D29 -3.13265 -0.00001 0.00024 -0.00017 0.00007 -3.13258 D30 -3.13222 -0.00002 -0.00025 -0.00035 -0.00059 -3.13282 D31 0.02678 -0.00003 -0.00002 -0.00060 -0.00062 0.02616 D32 -0.27846 0.00000 0.00006 0.00013 0.00019 -0.27827 D33 -2.41934 0.00001 0.00004 0.00023 0.00028 -2.41907 D34 1.84741 0.00000 0.00006 0.00008 0.00014 1.84755 D35 2.87987 -0.00001 -0.00018 -0.00027 -0.00045 2.87942 D36 0.73899 0.00000 -0.00020 -0.00017 -0.00037 0.73862 D37 -1.27744 -0.00001 -0.00019 -0.00032 -0.00051 -1.27795 D38 -0.27882 0.00001 0.00001 0.00058 0.00059 -0.27823 D39 1.84706 0.00000 0.00009 0.00047 0.00056 1.84761 D40 -2.41992 0.00002 0.00011 0.00071 0.00082 -2.41910 D41 2.87912 0.00000 0.00022 0.00034 0.00056 2.87969 D42 -1.27819 -0.00001 0.00030 0.00023 0.00053 -1.27765 D43 0.73802 0.00001 0.00032 0.00048 0.00080 0.73882 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-5.371103D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1071 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = -0.0001 ! ! R4 R(1,11) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1048 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,14) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3377 -DE/DX = -0.0009 ! ! R9 R(7,9) 1.0883 -DE/DX = 0.0 ! ! R10 R(7,14) 1.5008 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0884 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5008 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1106 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1078 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.317 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2762 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.0996 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6149 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5421 -DE/DX = 0.0 ! ! A6 A(4,1,11) 110.8837 -DE/DX = -0.0001 ! ! A7 A(1,4,5) 110.2733 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6096 -DE/DX = 0.0 ! ! A9 A(1,4,14) 110.8898 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 106.3312 -DE/DX = 0.0 ! ! A11 A(5,4,14) 110.0905 -DE/DX = 0.0 ! ! A12 A(6,4,14) 109.5393 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.66 -DE/DX = -0.0001 ! ! A14 A(8,7,14) 123.3878 -DE/DX = 0.0001 ! ! A15 A(9,7,14) 114.9451 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.6531 -DE/DX = 0.0 ! ! A17 A(7,8,11) 123.403 -DE/DX = 0.0001 ! ! A18 A(10,8,11) 114.9371 -DE/DX = 0.0 ! ! A19 A(1,11,8) 112.5163 -DE/DX = 0.0 ! ! A20 A(1,11,12) 109.8351 -DE/DX = 0.0 ! ! A21 A(1,11,13) 109.7095 -DE/DX = 0.0 ! ! A22 A(8,11,12) 108.5944 -DE/DX = 0.0 ! ! A23 A(8,11,13) 110.0463 -DE/DX = 0.0 ! ! A24 A(12,11,13) 105.9204 -DE/DX = 0.0 ! ! A25 A(4,14,7) 112.5231 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.7009 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.8288 -DE/DX = 0.0 ! ! A28 A(7,14,15) 110.0375 -DE/DX = 0.0 ! ! A29 A(7,14,16) 108.5992 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.933 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 56.2762 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.4557 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 178.48 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.4432 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.1751 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) 61.7605 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 178.4894 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 61.7575 -DE/DX = 0.0 ! ! D9 D(11,1,4,14) -59.3069 -DE/DX = 0.0 ! ! D10 D(2,1,11,8) 166.5428 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) 45.4463 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -70.592 -DE/DX = 0.0 ! ! D13 D(3,1,11,8) -76.8836 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) 162.0199 -DE/DX = 0.0 ! ! D15 D(3,1,11,13) 45.9817 -DE/DX = 0.0 ! ! D16 D(4,1,11,8) 44.2268 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) -76.8697 -DE/DX = 0.0 ! ! D18 D(4,1,11,13) 167.092 -DE/DX = 0.0 ! ! D19 D(1,4,14,7) 44.2111 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) 167.0635 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) -76.8917 -DE/DX = 0.0 ! ! D22 D(5,4,14,7) 166.5213 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) -70.6263 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 45.4184 -DE/DX = 0.0 ! ! D25 D(6,4,14,7) -76.8947 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 45.9577 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) 162.0024 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) -0.4853 -DE/DX = 0.0 ! ! D29 D(9,7,8,11) -179.4875 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) -179.4632 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) 1.5345 -DE/DX = 0.0 ! ! D32 D(8,7,14,4) -15.9549 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) -138.6181 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) 105.8486 -DE/DX = 0.0 ! ! D35 D(9,7,14,4) 165.0046 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) 42.3413 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) -73.192 -DE/DX = 0.0 ! ! D38 D(7,8,11,1) -15.9751 -DE/DX = 0.0 ! ! D39 D(7,8,11,12) 105.8285 -DE/DX = 0.0 ! ! D40 D(7,8,11,13) -138.6511 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) 164.9616 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -73.2348 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) 42.2856 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813653 -0.233566 0.167553 2 1 0 -1.297429 -1.062525 -0.349063 3 1 0 -1.538082 -0.313777 1.236764 4 6 0 -3.334002 -0.376645 0.015252 5 1 0 -3.665586 -1.360699 0.392432 6 1 0 -3.604277 -0.347418 -1.057891 7 6 0 -3.441401 2.093798 0.532670 8 6 0 -2.211588 2.257435 0.032568 9 1 0 -4.058464 2.942673 0.820910 10 1 0 -1.781336 3.246484 -0.113539 11 6 0 -1.331997 1.116386 -0.387668 12 1 0 -1.305597 1.079650 -1.497316 13 1 0 -0.288662 1.302308 -0.064865 14 6 0 -4.067923 0.749318 0.761089 15 1 0 -5.132078 0.769237 0.453569 16 1 0 -4.069631 0.540033 1.851705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104786 0.000000 3 H 1.107062 1.770137 0.000000 4 C 1.534642 2.179629 2.172872 0.000000 5 H 2.179600 2.499378 2.516985 1.104796 0.000000 6 H 2.172788 2.517015 3.087999 1.107041 1.770292 7 C 2.863476 3.916178 3.148777 2.526330 3.464603 8 C 2.526195 3.464602 2.918019 2.863301 3.915930 9 H 3.943924 5.003375 4.138807 3.491676 4.342459 10 H 3.491532 4.342487 3.815488 3.943909 5.003252 11 C 1.537086 2.179527 2.174079 2.529725 3.491439 12 H 2.180469 2.430528 3.077480 2.919432 3.885357 13 H 2.176815 2.586661 2.422194 3.478419 4.324852 14 C 2.529837 3.491539 2.785055 1.537109 2.179439 15 H 3.478413 4.324824 3.834465 2.176751 2.586689 16 H 2.919633 3.885444 2.741512 2.180368 2.430125 6 7 8 9 10 6 H 0.000000 7 C 2.918210 0.000000 8 C 3.148642 1.337655 0.000000 9 H 3.815872 1.088318 2.121788 0.000000 10 H 4.138966 2.121812 1.088430 2.480082 0.000000 11 C 2.784812 2.500389 1.500758 3.497086 2.194167 12 H 2.741085 3.116248 2.132732 4.052567 2.614638 13 H 3.834188 3.305037 2.149280 4.205568 2.451583 14 C 2.174048 1.500777 2.500228 2.194191 3.497040 15 H 2.421900 2.149211 3.304730 2.451818 4.205453 16 H 3.077315 2.132771 3.116257 2.614449 4.052574 11 12 13 14 15 11 C 0.000000 12 H 1.110570 0.000000 13 H 1.107843 1.770776 0.000000 14 C 2.989929 3.583288 3.907788 0.000000 15 H 3.907532 4.306305 4.900165 1.107877 0.000000 16 H 3.583520 4.375730 4.306975 1.110516 1.770907 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 -0.701799 1.193348 0.311989 2 1 0 -1.250771 2.106941 0.021248 3 1 0 -0.617551 1.219043 1.415541 4 6 0 0.700309 1.194201 -0.311885 5 1 0 1.248252 2.108325 -0.020833 6 1 0 0.615931 1.219915 -1.415405 7 6 0 0.668219 -1.306769 0.043731 8 6 0 -0.666577 -1.307435 -0.043684 9 1 0 1.238420 -2.232827 0.085245 10 1 0 -1.235836 -2.234228 -0.084656 11 6 0 -1.490537 -0.055099 -0.114516 12 1 0 -1.858011 0.068633 -1.155198 13 1 0 -2.394951 -0.159368 0.516735 14 6 0 1.490619 -0.053373 0.114346 15 1 0 2.394845 -0.156558 -0.517414 16 1 0 1.858263 0.070883 1.154848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111760 4.5404705 2.5443966 ********************************************************************** 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 -- -1.07410 -0.94995 -0.94358 -0.78950 -0.76558 Alpha occ. eigenvalues -- -0.64369 -0.61392 -0.55262 -0.52876 -0.50810 Alpha occ. eigenvalues -- -0.48655 -0.47824 -0.47273 -0.41842 -0.41193 Alpha occ. eigenvalues -- -0.40134 -0.34546 Alpha virt. eigenvalues -- 0.05565 0.15174 0.15377 0.16947 0.17368 Alpha virt. eigenvalues -- 0.18257 0.20902 0.21338 0.21870 0.22409 Alpha virt. eigenvalues -- 0.22828 0.23397 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24679 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07410 -0.94995 -0.94358 -0.78950 -0.76558 1 1 C 1S 0.37272 -0.22682 -0.36307 -0.20712 -0.36610 2 1PX 0.04606 0.15019 -0.06410 -0.15543 0.16494 3 1PY -0.07602 0.07424 -0.06439 -0.15986 -0.05098 4 1PZ -0.04221 0.00840 0.02661 -0.00507 -0.11788 5 2 H 1S 0.13767 -0.11167 -0.18037 -0.12503 -0.22120 6 3 H 1S 0.15411 -0.08965 -0.15291 -0.10286 -0.22754 7 4 C 1S 0.37273 0.22607 -0.36357 -0.20675 0.36628 8 1PX -0.04597 0.15042 0.06385 0.15579 0.16470 9 1PY -0.07607 -0.07418 -0.06415 -0.15963 0.05130 10 1PZ 0.04219 0.00832 -0.02663 0.00491 -0.11787 11 5 H 1S 0.13768 0.11131 -0.18061 -0.12480 0.22128 12 6 H 1S 0.15412 0.08932 -0.15311 -0.10262 0.22763 13 7 C 1S 0.33839 0.20559 0.45358 -0.18088 -0.25643 14 1PX -0.06313 0.16336 -0.13811 0.22747 -0.18880 15 1PY 0.09562 0.08129 -0.05783 0.17484 0.01208 16 1PZ -0.00412 0.00984 -0.00659 0.01875 -0.04217 17 8 C 1S 0.33840 -0.20463 0.45398 -0.18064 0.25663 18 1PX 0.06302 0.16378 0.13784 -0.22783 -0.18852 19 1PY 0.09569 -0.08123 -0.05752 0.17457 -0.01246 20 1PZ 0.00412 0.00987 0.00660 -0.01886 -0.04214 21 9 H 1S 0.10628 0.10357 0.19808 -0.09757 -0.18344 22 10 H 1S 0.10628 -0.10315 0.19826 -0.09739 0.18351 23 11 C 1S 0.35185 -0.47038 0.01534 0.37319 0.06214 24 1PX 0.09822 0.01248 0.01802 -0.14542 -0.01399 25 1PY 0.01034 0.00194 -0.18631 -0.02908 -0.26159 26 1PZ 0.01707 -0.01387 -0.01429 -0.02727 -0.08785 27 12 H 1S 0.13937 -0.20668 -0.00104 0.20594 0.06208 28 13 H 1S 0.12832 -0.22266 0.00450 0.22805 0.01966 29 14 C 1S 0.35185 0.47039 0.01435 0.37315 -0.06252 30 1PX -0.09823 0.01244 -0.01784 0.14544 -0.01450 31 1PY 0.01022 -0.00229 -0.18635 -0.02865 0.26160 32 1PZ -0.01705 -0.01383 0.01432 0.02713 -0.08786 33 15 H 1S 0.12832 0.22265 0.00403 0.22802 -0.01990 34 16 H 1S 0.13938 0.20669 -0.00148 0.20590 -0.06228 6 7 8 9 10 O O O O O Eigenvalues -- -0.64369 -0.61392 -0.55262 -0.52876 -0.50810 1 1 C 1S 0.13328 -0.01377 0.12668 0.00842 -0.04557 2 1PX 0.06057 0.12906 -0.14927 -0.20570 -0.30965 3 1PY 0.05478 -0.26609 0.16439 -0.14231 0.02781 4 1PZ 0.29144 -0.03641 -0.23897 0.26236 -0.05540 5 2 H 1S 0.02330 -0.19009 0.25648 -0.05779 0.11937 6 3 H 1S 0.25364 -0.03064 -0.11171 0.17196 -0.07824 7 4 C 1S -0.13332 -0.01386 -0.12669 0.00862 -0.04557 8 1PX 0.06071 -0.12885 -0.14877 0.20606 0.30961 9 1PY -0.05478 -0.26628 -0.16443 -0.14182 0.02798 10 1PZ 0.29141 0.03622 -0.23942 -0.26206 0.05543 11 5 H 1S -0.02328 -0.19020 -0.25643 -0.05744 0.11928 12 6 H 1S -0.25366 -0.03056 0.11198 0.17181 -0.07828 13 7 C 1S -0.25461 -0.01572 -0.14187 -0.00051 -0.00373 14 1PX -0.17411 -0.18402 -0.06964 -0.06651 -0.46463 15 1PY 0.10006 0.36156 0.11024 -0.01718 -0.04246 16 1PZ 0.06529 -0.01103 -0.15664 -0.08693 -0.01305 17 8 C 1S 0.25462 -0.01570 0.14191 -0.00073 -0.00376 18 1PX -0.17396 0.18366 -0.06949 0.06663 0.46469 19 1PY -0.10012 0.36174 -0.11049 -0.01698 -0.04216 20 1PZ 0.06536 0.01084 -0.15647 0.08716 0.01294 21 9 H 1S -0.23670 -0.27339 -0.17099 -0.01748 -0.16150 22 10 H 1S 0.23662 -0.27337 0.17104 -0.01769 -0.16138 23 11 C 1S -0.16414 -0.00402 -0.11723 -0.00849 0.02497 24 1PX 0.11789 0.31403 0.20600 -0.04383 -0.11110 25 1PY -0.16403 0.00007 0.06510 0.06018 0.30189 26 1PZ 0.19086 0.01216 -0.25285 0.44382 -0.10586 27 12 H 1S -0.22964 -0.08164 0.06678 -0.28350 0.13597 28 13 H 1S -0.05882 -0.16982 -0.28134 0.20101 0.01258 29 14 C 1S 0.16416 -0.00399 0.11721 -0.00865 0.02501 30 1PX 0.11765 -0.31391 0.20629 0.04327 0.11042 31 1PY 0.16414 -0.00046 -0.06489 0.06031 0.30199 32 1PZ 0.19079 -0.01228 -0.25351 -0.44352 0.10576 33 15 H 1S 0.05875 -0.16963 0.28175 0.20064 0.01240 34 16 H 1S 0.22962 -0.08175 -0.06711 -0.28345 0.13588 11 12 13 14 15 O O O O O Eigenvalues -- -0.48655 -0.47824 -0.47273 -0.41842 -0.41193 1 1 C 1S -0.06619 -0.01068 0.04018 0.03226 0.00503 2 1PX -0.09589 -0.15590 -0.00870 0.27672 -0.36200 3 1PY 0.39115 -0.03078 -0.28821 0.04190 -0.00611 4 1PZ 0.08642 -0.31708 -0.03474 -0.38962 -0.24524 5 2 H 1S 0.23247 0.09890 -0.15513 0.01600 0.20833 6 3 H 1S 0.02974 -0.24696 -0.01081 -0.29046 -0.23090 7 4 C 1S -0.06608 0.01047 -0.04036 0.03221 0.00505 8 1PX 0.09595 -0.15554 -0.00837 -0.27679 0.36201 9 1PY 0.39077 0.03181 0.28895 0.04216 -0.00598 10 1PZ -0.08529 -0.31736 -0.03489 0.38967 0.24521 11 5 H 1S 0.23259 -0.09820 0.15572 0.01645 0.20819 12 6 H 1S 0.02897 0.24705 0.01083 -0.29050 -0.23088 13 7 C 1S 0.07117 -0.03458 -0.04219 -0.00505 0.02501 14 1PX -0.04433 -0.03533 -0.00535 -0.11863 0.23167 15 1PY 0.33666 0.07489 -0.28117 -0.00737 0.03091 16 1PZ -0.00885 0.26849 0.01402 -0.06576 -0.00296 17 8 C 1S 0.07094 0.03479 0.04235 -0.00504 0.02499 18 1PX 0.04413 -0.03508 -0.00538 0.11867 -0.23172 19 1PY 0.33640 -0.07380 0.28174 -0.00768 0.03066 20 1PZ 0.00788 0.26855 0.01398 0.06570 0.00301 21 9 H 1S -0.19591 -0.07719 0.16535 -0.05389 0.10146 22 10 H 1S -0.19589 0.07660 -0.16576 -0.05353 0.10145 23 11 C 1S -0.01581 -0.01655 0.09645 0.01733 0.03028 24 1PX -0.04445 0.01445 0.45968 -0.16655 0.29097 25 1PY -0.32301 0.09569 0.00651 -0.00859 0.07678 26 1PZ 0.03111 0.35520 0.04880 0.24057 0.11495 27 12 H 1S -0.04683 -0.25445 -0.09918 -0.13998 -0.15132 28 13 H 1S 0.05385 0.12945 -0.21910 0.23907 -0.13726 29 14 C 1S -0.01575 0.01651 -0.09646 0.01731 0.03031 30 1PX 0.04385 0.01473 0.45976 0.16661 -0.29126 31 1PY -0.32270 -0.09661 -0.00630 -0.00902 0.07653 32 1PZ -0.03222 0.35510 0.04865 -0.24057 -0.11501 33 15 H 1S 0.05372 -0.12938 0.21911 0.23918 -0.13725 34 16 H 1S -0.04779 0.25430 0.09917 -0.13996 -0.15144 16 17 18 19 20 O O V V V Eigenvalues -- -0.40134 -0.34546 0.05565 0.15174 0.15377 1 1 C 1S 0.01653 -0.00374 -0.02059 -0.11114 0.05684 2 1PX -0.00503 0.04033 0.01803 0.13160 0.54861 3 1PY -0.33776 0.03804 0.03039 0.30867 0.19245 4 1PZ 0.04233 0.04001 0.01119 0.08385 -0.09612 5 2 H 1S -0.24263 0.00114 -0.00175 -0.14614 0.08015 6 3 H 1S 0.03896 0.04039 0.00443 -0.00863 0.00174 7 4 C 1S -0.01656 0.00370 -0.02056 -0.11132 -0.05655 8 1PX -0.00489 0.04032 -0.01801 -0.13081 0.54915 9 1PY 0.33766 -0.03791 0.03031 0.30823 -0.19255 10 1PZ 0.04185 0.03999 -0.01117 -0.08408 -0.09598 11 5 H 1S 0.24264 -0.00113 -0.00178 -0.14630 -0.07982 12 6 H 1S -0.03855 -0.04039 0.00444 -0.00871 -0.00174 13 7 C 1S 0.00566 -0.00034 0.00104 0.09777 0.01309 14 1PX 0.02669 -0.03978 0.04902 0.10118 0.11269 15 1PY 0.33252 0.00737 0.00025 0.27033 0.02587 16 1PZ -0.03164 0.62655 -0.68990 0.03743 -0.00046 17 8 C 1S -0.00566 0.00027 0.00093 0.09778 -0.01321 18 1PX 0.02672 -0.03964 -0.04894 -0.10120 0.11287 19 1PY -0.33256 -0.00720 0.00043 0.27018 -0.02615 20 1PZ -0.03161 0.62654 0.68992 -0.03752 -0.00045 21 9 H 1S -0.24142 -0.00369 0.00199 0.15851 -0.07882 22 10 H 1S 0.24162 0.00369 0.00206 0.15870 0.07853 23 11 C 1S -0.00202 -0.00033 0.00797 0.01904 0.11403 24 1PX -0.00701 0.01552 0.00957 0.01709 0.23273 25 1PY 0.38138 0.00577 0.01543 0.47177 0.17632 26 1PZ -0.03497 -0.21386 -0.01020 0.06426 0.06419 27 12 H 1S 0.06541 0.18916 0.11222 -0.00753 0.03363 28 13 H 1S -0.04375 -0.13302 -0.08193 0.01093 0.13896 29 14 C 1S 0.00200 0.00033 0.00793 0.01884 -0.11417 30 1PX -0.00691 0.01555 -0.00955 -0.01728 0.23320 31 1PY -0.38133 -0.00576 0.01546 0.47145 -0.17696 32 1PZ -0.03459 -0.21384 0.01022 -0.06420 0.06433 33 15 H 1S 0.04331 0.13310 -0.08196 0.01061 -0.13900 34 16 H 1S -0.06521 -0.18911 0.11219 -0.00752 -0.03373 21 22 23 24 25 V V V V V Eigenvalues -- 0.16947 0.17368 0.18257 0.20902 0.21338 1 1 C 1S -0.20470 0.12835 -0.19077 -0.10862 -0.02811 2 1PX -0.07838 -0.12112 -0.18660 -0.21444 -0.07786 3 1PY 0.25422 -0.23894 0.08517 0.21023 0.07316 4 1PZ 0.23668 -0.11046 0.29479 -0.10275 -0.15177 5 2 H 1S -0.03355 0.01074 0.09439 -0.23164 -0.12300 6 3 H 1S -0.11216 0.03992 -0.18308 0.22326 0.18706 7 4 C 1S 0.20459 0.12868 0.19061 0.10840 -0.02825 8 1PX -0.07816 0.12082 -0.18668 -0.21417 0.07823 9 1PY -0.25423 -0.23898 -0.08519 -0.21033 0.07378 10 1PZ 0.23659 0.11081 0.29459 -0.10257 0.15221 11 5 H 1S 0.03356 0.01078 -0.09435 0.23161 -0.12371 12 6 H 1S 0.11218 0.04005 0.18295 -0.22288 0.18768 13 7 C 1S -0.17029 0.16466 0.10547 -0.05571 -0.03598 14 1PX -0.17892 0.12873 0.29072 0.17717 -0.01784 15 1PY -0.22477 0.28756 0.15705 -0.03075 -0.01980 16 1PZ -0.02115 -0.02387 0.00931 0.03854 -0.08696 17 8 C 1S 0.17026 0.16471 -0.10563 0.05542 -0.03621 18 1PX -0.17916 -0.12872 0.29104 0.17734 0.01767 19 1PY 0.22452 0.28737 -0.15693 0.03086 -0.01971 20 1PZ -0.02119 0.02384 0.00918 0.03870 0.08690 21 9 H 1S 0.05018 0.05787 -0.13496 -0.07754 0.02196 22 10 H 1S -0.05017 0.05799 0.13497 0.07777 0.02205 23 11 C 1S 0.01178 -0.25459 0.14204 0.01921 0.01446 24 1PX -0.04326 -0.40686 0.26217 0.17454 0.15919 25 1PY 0.43477 0.04400 -0.12564 0.04994 0.01439 26 1PZ 0.08186 -0.14280 0.14958 -0.26784 -0.38548 27 12 H 1S 0.00877 -0.10267 0.16338 -0.22878 -0.33453 28 13 H 1S -0.07349 -0.06481 -0.00753 0.29057 0.34271 29 14 C 1S -0.01170 -0.25467 -0.14181 -0.01905 0.01434 30 1PX -0.04284 0.40706 0.26167 0.17397 -0.15947 31 1PY -0.43473 0.04455 0.12600 -0.04977 0.01434 32 1PZ 0.08183 0.14269 0.14922 -0.26713 0.38595 33 15 H 1S 0.07354 -0.06485 0.00755 -0.28981 0.34337 34 16 H 1S -0.00874 -0.10273 -0.16315 0.22807 -0.33477 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22409 0.22828 0.23397 0.23761 1 1 C 1S -0.12868 -0.01855 0.05140 0.03188 0.14633 2 1PX 0.14987 -0.07357 -0.01574 -0.13660 -0.04059 3 1PY -0.21237 0.23743 -0.08527 0.07502 0.14619 4 1PZ 0.18915 -0.25264 -0.02731 -0.23812 0.06330 5 2 H 1S 0.37480 -0.27129 0.00262 -0.19365 -0.19244 6 3 H 1S -0.12455 0.26836 -0.01003 0.19538 -0.14845 7 4 C 1S -0.12890 0.01821 -0.05148 0.03183 -0.14663 8 1PX -0.14935 -0.07347 -0.01592 0.13668 -0.04008 9 1PY -0.21189 -0.23781 0.08514 0.07575 -0.14623 10 1PZ -0.18872 -0.25269 -0.02742 0.23817 0.06427 11 5 H 1S 0.37422 0.27185 -0.00241 -0.19412 0.19218 12 6 H 1S -0.12389 -0.26822 0.00994 0.19547 0.14948 13 7 C 1S -0.14842 0.04778 -0.43989 -0.23770 0.07640 14 1PX -0.10244 0.01301 0.27077 -0.19546 -0.32137 15 1PY 0.15952 0.02630 0.01012 0.16050 0.32135 16 1PZ -0.02451 -0.02546 0.01008 0.01098 -0.01659 17 8 C 1S -0.14853 -0.04815 0.44007 -0.23742 -0.07689 18 1PX 0.10228 0.01330 0.27058 0.19631 -0.32071 19 1PY 0.16009 -0.02589 -0.00996 0.16219 -0.32116 20 1PZ 0.02445 -0.02541 0.01017 -0.01101 -0.01649 21 9 H 1S 0.28631 -0.02348 0.20860 0.36617 0.32567 22 10 H 1S 0.28670 0.02418 -0.20888 0.36744 -0.32479 23 11 C 1S -0.12637 0.04593 -0.28258 -0.07000 -0.03823 24 1PX 0.11437 -0.02536 0.01526 0.02626 0.20038 25 1PY 0.02144 -0.04423 0.02000 -0.15780 -0.03637 26 1PZ -0.08155 0.31877 0.08134 0.14717 -0.01459 27 12 H 1S 0.03734 0.25073 0.25715 0.18297 0.06652 28 13 H 1S 0.21536 -0.23338 0.15909 -0.03196 0.16395 29 14 C 1S -0.12630 -0.04636 0.28229 -0.06947 0.03723 30 1PX -0.11462 -0.02568 0.01503 -0.02662 0.19976 31 1PY 0.02126 0.04421 -0.01984 -0.15795 0.03639 32 1PZ 0.08109 0.31898 0.08151 -0.14721 -0.01511 33 15 H 1S 0.21521 0.23405 -0.15858 -0.03200 -0.16321 34 16 H 1S 0.03785 -0.25054 -0.25709 0.18285 -0.06544 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24679 1 1 C 1S -0.00633 0.38447 -0.36130 0.11632 2 1PX 0.05926 -0.00722 0.12264 0.05361 3 1PY 0.01837 0.10868 -0.09221 0.10983 4 1PZ 0.08575 0.07699 -0.25041 0.03929 5 2 H 1S 0.04455 -0.29693 0.25460 -0.10347 6 3 H 1S -0.05672 -0.31215 0.41630 -0.10860 7 4 C 1S -0.00672 -0.38404 -0.36181 -0.11577 8 1PX -0.05944 -0.00702 -0.12235 0.05397 9 1PY 0.01809 -0.10858 -0.09244 -0.10958 10 1PZ -0.08571 0.07650 0.25054 0.03899 11 5 H 1S 0.04503 0.29668 0.25481 0.10301 12 6 H 1S -0.05645 0.31152 0.41678 0.10807 13 7 C 1S -0.14817 0.06193 0.04995 -0.23511 14 1PX -0.14545 0.09858 0.04352 0.22774 15 1PY 0.02983 -0.23231 -0.03688 0.20276 16 1PZ -0.02342 0.01050 0.02343 0.01812 17 8 C 1S -0.14820 -0.06151 0.05030 0.23468 18 1PX 0.14483 0.09801 -0.04277 0.22832 19 1PY 0.02959 0.23213 -0.03674 -0.20230 20 1PZ 0.02332 0.01041 -0.02336 0.01826 21 9 H 1S 0.19039 -0.24560 -0.07426 0.18927 22 10 H 1S 0.18979 0.24493 -0.07403 -0.18866 23 11 C 1S 0.37833 -0.10675 0.07016 0.31024 24 1PX -0.18784 -0.06682 -0.03357 -0.17597 25 1PY -0.04407 -0.05296 0.08493 -0.02602 26 1PZ -0.09144 -0.01204 0.09177 -0.05259 27 12 H 1S -0.34290 0.04383 -0.00532 -0.25764 28 13 H 1S -0.30971 0.02964 -0.10588 -0.25792 29 14 C 1S 0.37891 0.10670 0.06980 -0.31012 30 1PX 0.18839 -0.06689 0.03294 -0.17595 31 1PY -0.04374 0.05298 0.08506 0.02549 32 1PZ 0.09165 -0.01184 -0.09192 -0.05248 33 15 H 1S -0.31019 -0.02952 -0.10544 0.25777 34 16 H 1S -0.34365 -0.04395 -0.00490 0.25760 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08547 2 1PX -0.01503 1.00759 3 1PY 0.03552 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0.08184 34 16 H 1S 0.04110 0.01567 0.02779 -0.00027 -0.10751 21 22 23 24 25 21 9 H 1S 0.86800 22 10 H 1S -0.01707 0.86801 23 11 C 1S 0.04594 -0.02032 1.08174 24 1PX 0.05105 -0.01855 -0.04520 1.05373 25 1PY -0.06757 0.02250 0.00927 0.00681 0.98997 26 1PZ 0.00577 -0.00532 -0.01068 -0.02105 -0.01997 27 12 H 1S -0.00383 0.00901 0.50226 -0.25356 0.10151 28 13 H 1S -0.00801 -0.00880 0.50840 -0.66942 -0.08196 29 14 C 1S -0.02032 0.04594 -0.01991 -0.02066 0.00819 30 1PX 0.01853 -0.05097 0.02065 0.02052 -0.00830 31 1PY 0.02252 -0.06764 0.00821 0.00836 -0.02737 32 1PZ 0.00532 -0.00576 0.00414 0.00450 0.00056 33 15 H 1S -0.00878 -0.00801 0.00647 0.00511 0.00096 34 16 H 1S 0.00899 -0.00384 0.00073 0.00044 -0.00324 26 27 28 29 30 26 1PZ 1.13079 27 12 H 1S -0.79645 0.86092 28 13 H 1S 0.50333 0.02188 0.86747 29 14 C 1S -0.00415 0.00073 0.00647 1.08175 30 1PX 0.00451 -0.00044 -0.00511 0.04519 1.05377 31 1PY -0.00055 -0.00324 0.00096 0.00932 -0.00672 32 1PZ 0.00469 -0.00866 0.00317 0.01068 -0.02105 33 15 H 1S -0.00317 0.01107 -0.00071 0.50837 0.66932 34 16 H 1S 0.00866 -0.01259 0.01107 0.50231 0.25374 31 32 33 34 31 1PY 0.98994 32 1PZ 0.01992 1.13078 33 15 H 1S -0.08112 -0.50363 0.86746 34 16 H 1S 0.10182 0.79633 0.02185 0.86093 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08547 2 1PX 0.00000 1.00759 3 1PY 0.00000 0.00000 1.03956 4 1PZ 0.00000 0.00000 0.00000 1.11261 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87797 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 0.86757 7 4 C 1S 0.00000 1.08548 8 1PX 0.00000 0.00000 1.00748 9 1PY 0.00000 0.00000 0.00000 1.03965 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11261 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 0.87797 12 6 H 1S 0.00000 0.86757 13 7 C 1S 0.00000 0.00000 1.10985 14 1PX 0.00000 0.00000 0.00000 0.99951 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02888 16 1PZ 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 1PZ 1.01840 17 8 C 1S 0.00000 1.10985 18 1PX 0.00000 0.00000 0.99942 19 1PY 0.00000 0.00000 0.00000 1.02896 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 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 0.86800 22 10 H 1S 0.00000 0.86801 23 11 C 1S 0.00000 0.00000 1.08174 24 1PX 0.00000 0.00000 0.00000 1.05373 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98997 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 1.13079 27 12 H 1S 0.00000 0.86092 28 13 H 1S 0.00000 0.00000 0.86747 29 14 C 1S 0.00000 0.00000 0.00000 1.08175 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05377 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 0.98994 32 1PZ 0.00000 1.13078 33 15 H 1S 0.00000 0.00000 0.86746 34 16 H 1S 0.00000 0.00000 0.00000 0.86093 Gross orbital populations: 1 1 1 C 1S 1.08547 2 1PX 1.00759 3 1PY 1.03956 4 1PZ 1.11261 5 2 H 1S 0.87797 6 3 H 1S 0.86757 7 4 C 1S 1.08548 8 1PX 1.00748 9 1PY 1.03965 10 1PZ 1.11261 11 5 H 1S 0.87797 12 6 H 1S 0.86757 13 7 C 1S 1.10985 14 1PX 0.99951 15 1PY 1.02888 16 1PZ 1.01840 17 8 C 1S 1.10985 18 1PX 0.99942 19 1PY 1.02896 20 1PZ 1.01836 21 9 H 1S 0.86800 22 10 H 1S 0.86801 23 11 C 1S 1.08174 24 1PX 1.05373 25 1PY 0.98997 26 1PZ 1.13079 27 12 H 1S 0.86092 28 13 H 1S 0.86747 29 14 C 1S 1.08175 30 1PX 1.05377 31 1PY 0.98994 32 1PZ 1.13078 33 15 H 1S 0.86746 34 16 H 1S 0.86093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245234 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877970 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867567 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245229 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877967 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867567 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156600 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867998 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860919 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867469 0.000000 0.000000 0.000000 14 C 0.000000 4.256229 0.000000 0.000000 15 H 0.000000 0.000000 0.867462 0.000000 16 H 0.000000 0.000000 0.000000 0.860927 Mulliken charges: 1 1 C -0.245234 2 H 0.122030 3 H 0.132433 4 C -0.245229 5 H 0.122033 6 H 0.132433 7 C -0.156627 8 C -0.156600 9 H 0.132002 10 H 0.131991 11 C -0.256226 12 H 0.139081 13 H 0.132531 14 C -0.256229 15 H 0.132538 16 H 0.139073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009229 4 C 0.009237 7 C -0.024626 8 C -0.024609 11 C 0.015386 14 C 0.015382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.3727 Z= 0.0001 Tot= 0.3727 N-N= 1.464369167219D+02 E-N=-2.509499875307D+02 KE=-2.116728316728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074100 -1.102570 2 O -0.949950 -0.977682 3 O -0.943578 -0.961479 4 O -0.789501 -0.799965 5 O -0.765580 -0.783412 6 O -0.643690 -0.666799 7 O -0.613917 -0.609323 8 O -0.552624 -0.577825 9 O -0.528761 -0.535122 10 O -0.508103 -0.473727 11 O -0.486552 -0.479546 12 O -0.478238 -0.493976 13 O -0.472727 -0.473765 14 O -0.418416 -0.440328 15 O -0.411928 -0.427159 16 O -0.401339 -0.410142 17 O -0.345462 -0.370821 18 V 0.055646 -0.251923 19 V 0.151738 -0.185153 20 V 0.153775 -0.180228 21 V 0.169467 -0.180555 22 V 0.173676 -0.189181 23 V 0.182569 -0.194441 24 V 0.209022 -0.223815 25 V 0.213380 -0.229228 26 V 0.218695 -0.234918 27 V 0.224093 -0.217977 28 V 0.228279 -0.225120 29 V 0.233967 -0.211921 30 V 0.237612 -0.187961 31 V 0.239424 -0.235687 32 V 0.241704 -0.234955 33 V 0.244136 -0.229676 34 V 0.246788 -0.202750 Total kinetic energy from orbitals=-2.116728316728D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C6H10|MPG15|19-Feb-2018|0 ||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafin e pop=full gfprint||prod_opt_kink||0,1|C,-1.8136533882,-0.2335655676,0 .1675530949|H,-1.297429096,-1.0625249333,-0.3490627847|H,-1.5380818306 ,-0.3137771715,1.2367640856|C,-3.3340016591,-0.3766449363,0.0152522719 |H,-3.6655859611,-1.3606988057,0.3924324249|H,-3.6042772756,-0.3474177 889,-1.0578906909|C,-3.441401478,2.093798335,0.5326699612|C,-2.2115877 759,2.2574354731,0.0325683754|H,-4.0584638371,2.9426728499,0.820910459 1|H,-1.781335843,3.246483529,-0.1135393106|C,-1.3319966706,1.116385861 7,-0.387668191|H,-1.305597322,1.0796499483,-1.4973161523|H,-0.28866210 58,1.3023083819,-0.0648654024|C,-4.0679227,0.7493182103,0.7610889157|H ,-5.1320777194,0.7692367426,0.4535689072|H,-4.0696312177,0.5400326616, 1.851704746||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061844|RMSD=4.1 65e-009|RMSF=1.899e-004|Dipole=0.014901,-0.1454466,-0.0112144|PG=C01 [ X(C6H10)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:05:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" ------------- prod_opt_kink ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8136533882,-0.2335655676,0.1675530949 H,0,-1.297429096,-1.0625249333,-0.3490627847 H,0,-1.5380818306,-0.3137771715,1.2367640856 C,0,-3.3340016591,-0.3766449363,0.0152522719 H,0,-3.6655859611,-1.3606988057,0.3924324249 H,0,-3.6042772756,-0.3474177889,-1.0578906909 C,0,-3.441401478,2.093798335,0.5326699612 C,0,-2.2115877759,2.2574354731,0.0325683754 H,0,-4.0584638371,2.9426728499,0.8209104591 H,0,-1.781335843,3.246483529,-0.1135393106 C,0,-1.3319966706,1.1163858617,-0.387668191 H,0,-1.305597322,1.0796499483,-1.4973161523 H,0,-0.2886621058,1.3023083819,-0.0648654024 C,0,-4.0679227,0.7493182103,0.7610889157 H,0,-5.1320777194,0.7692367426,0.4535689072 H,0,-4.0696312177,0.5400326616,1.851704746 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1071 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5346 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1048 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.107 calculate D2E/DX2 analytically ! ! R7 R(4,14) 1.5371 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3377 frozen, calculate D2E/DX2 analyt! ! R9 R(7,9) 1.0883 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(8,11) 1.5008 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1106 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1078 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1105 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.317 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2762 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.0996 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.6149 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.5421 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 110.8837 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 110.2733 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6096 calculate D2E/DX2 analytically ! ! A9 A(1,4,14) 110.8898 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 106.3312 calculate D2E/DX2 analytically ! ! A11 A(5,4,14) 110.0905 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 109.5393 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 121.66 calculate D2E/DX2 analytically ! ! A14 A(8,7,14) 123.3878 calculate D2E/DX2 analytically ! ! A15 A(9,7,14) 114.9451 calculate D2E/DX2 analytically ! ! A16 A(7,8,10) 121.6531 calculate D2E/DX2 analytically ! ! A17 A(7,8,11) 123.403 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 114.9371 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 112.5163 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 109.8351 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 109.7095 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 108.5944 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 110.0463 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 105.9204 calculate D2E/DX2 analytically ! ! A25 A(4,14,7) 112.5231 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.7009 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 109.8288 calculate D2E/DX2 analytically ! ! A28 A(7,14,15) 110.0375 calculate D2E/DX2 analytically ! ! A29 A(7,14,16) 108.5992 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.933 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 56.2762 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -60.4557 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,14) 178.48 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -60.4432 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -177.1751 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,14) 61.7605 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 178.4894 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 61.7575 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,14) -59.3069 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,8) 166.5428 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,12) 45.4463 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,13) -70.592 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,8) -76.8836 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) 162.0199 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,13) 45.9817 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,8) 44.2268 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,12) -76.8697 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,13) 167.092 calculate D2E/DX2 analytically ! ! D19 D(1,4,14,7) 44.2111 calculate D2E/DX2 analytically ! ! D20 D(1,4,14,15) 167.0635 calculate D2E/DX2 analytically ! ! D21 D(1,4,14,16) -76.8917 calculate D2E/DX2 analytically ! ! D22 D(5,4,14,7) 166.5213 calculate D2E/DX2 analytically ! ! D23 D(5,4,14,15) -70.6263 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,16) 45.4184 calculate D2E/DX2 analytically ! ! D25 D(6,4,14,7) -76.8947 calculate D2E/DX2 analytically ! ! D26 D(6,4,14,15) 45.9577 calculate D2E/DX2 analytically ! ! D27 D(6,4,14,16) 162.0024 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,10) -0.4853 calculate D2E/DX2 analytically ! ! D29 D(9,7,8,11) -179.4875 calculate D2E/DX2 analytically ! ! D30 D(14,7,8,10) -179.4632 calculate D2E/DX2 analytically ! ! D31 D(14,7,8,11) 1.5345 calculate D2E/DX2 analytically ! ! D32 D(8,7,14,4) -15.9549 calculate D2E/DX2 analytically ! ! D33 D(8,7,14,15) -138.6181 calculate D2E/DX2 analytically ! ! D34 D(8,7,14,16) 105.8486 calculate D2E/DX2 analytically ! ! D35 D(9,7,14,4) 165.0046 calculate D2E/DX2 analytically ! ! D36 D(9,7,14,15) 42.3413 calculate D2E/DX2 analytically ! ! D37 D(9,7,14,16) -73.192 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,1) -15.9751 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,12) 105.8285 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,13) -138.6511 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) 164.9616 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) -73.2348 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) 42.2856 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813653 -0.233566 0.167553 2 1 0 -1.297429 -1.062525 -0.349063 3 1 0 -1.538082 -0.313777 1.236764 4 6 0 -3.334002 -0.376645 0.015252 5 1 0 -3.665586 -1.360699 0.392432 6 1 0 -3.604277 -0.347418 -1.057891 7 6 0 -3.441401 2.093798 0.532670 8 6 0 -2.211588 2.257435 0.032568 9 1 0 -4.058464 2.942673 0.820910 10 1 0 -1.781336 3.246484 -0.113539 11 6 0 -1.331997 1.116386 -0.387668 12 1 0 -1.305597 1.079650 -1.497316 13 1 0 -0.288662 1.302308 -0.064865 14 6 0 -4.067923 0.749318 0.761089 15 1 0 -5.132078 0.769237 0.453569 16 1 0 -4.069631 0.540033 1.851705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104786 0.000000 3 H 1.107062 1.770137 0.000000 4 C 1.534642 2.179629 2.172872 0.000000 5 H 2.179600 2.499378 2.516985 1.104796 0.000000 6 H 2.172788 2.517015 3.087999 1.107041 1.770292 7 C 2.863476 3.916178 3.148777 2.526330 3.464603 8 C 2.526195 3.464602 2.918019 2.863301 3.915930 9 H 3.943924 5.003375 4.138807 3.491676 4.342459 10 H 3.491532 4.342487 3.815488 3.943909 5.003252 11 C 1.537086 2.179527 2.174079 2.529725 3.491439 12 H 2.180469 2.430528 3.077480 2.919432 3.885357 13 H 2.176815 2.586661 2.422194 3.478419 4.324852 14 C 2.529837 3.491539 2.785055 1.537109 2.179439 15 H 3.478413 4.324824 3.834465 2.176751 2.586689 16 H 2.919633 3.885444 2.741512 2.180368 2.430125 6 7 8 9 10 6 H 0.000000 7 C 2.918210 0.000000 8 C 3.148642 1.337655 0.000000 9 H 3.815872 1.088318 2.121788 0.000000 10 H 4.138966 2.121812 1.088430 2.480082 0.000000 11 C 2.784812 2.500389 1.500758 3.497086 2.194167 12 H 2.741085 3.116248 2.132732 4.052567 2.614638 13 H 3.834188 3.305037 2.149280 4.205568 2.451583 14 C 2.174048 1.500777 2.500228 2.194191 3.497040 15 H 2.421900 2.149211 3.304730 2.451818 4.205453 16 H 3.077315 2.132771 3.116257 2.614449 4.052574 11 12 13 14 15 11 C 0.000000 12 H 1.110570 0.000000 13 H 1.107843 1.770776 0.000000 14 C 2.989929 3.583288 3.907788 0.000000 15 H 3.907532 4.306305 4.900165 1.107877 0.000000 16 H 3.583520 4.375730 4.306975 1.110516 1.770907 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 -0.701799 1.193348 0.311989 2 1 0 -1.250771 2.106941 0.021248 3 1 0 -0.617551 1.219043 1.415541 4 6 0 0.700309 1.194201 -0.311885 5 1 0 1.248252 2.108325 -0.020833 6 1 0 0.615931 1.219915 -1.415405 7 6 0 0.668219 -1.306769 0.043731 8 6 0 -0.666577 -1.307435 -0.043684 9 1 0 1.238420 -2.232827 0.085245 10 1 0 -1.235836 -2.234228 -0.084656 11 6 0 -1.490537 -0.055099 -0.114516 12 1 0 -1.858011 0.068633 -1.155198 13 1 0 -2.394951 -0.159368 0.516735 14 6 0 1.490619 -0.053373 0.114346 15 1 0 2.394845 -0.156558 -0.517414 16 1 0 1.858263 0.070883 1.154848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111760 4.5404705 2.5443966 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.326208123379 2.255100880137 0.589573382738 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 -2.363614255564 3.981542405017 0.040153214904 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 -1.167001914280 2.303657716178 2.674985029571 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 1.323392319595 2.256713478269 -0.589376566747 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 2.358855208622 3.984156869064 -0.039368793767 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 H6 Shell 6 S 6 bf 12 - 12 1.163940559937 2.305305922732 -2.674728575057 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 C7 Shell 7 SP 6 bf 13 - 16 1.262750442553 -2.469435824531 0.082639743222 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -1.259647249683 -2.470694004699 -0.082550086532 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 2.340274043878 -4.219432434003 0.161088780826 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 -2.335391592068 -4.222078982544 -0.159975765354 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 -2.816706088609 -0.104121481708 -0.216404520956 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 -3.511132102978 0.129698377188 -2.183007524563 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 -4.525801427300 -0.301162388446 0.976487956299 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 2.816862522822 -0.100860691831 0.216082935822 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 4.525600486290 -0.295851654061 -0.977770785800 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 3.511608053669 0.133950035056 2.182347137654 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 146.4369167219 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 1\prod_opt_kink.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618440781420E-02 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.88D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.26D-03 Max=5.61D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.37D-04 Max=4.59D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.72D-05 Max=8.43D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.72 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 -- -1.07410 -0.94995 -0.94358 -0.78950 -0.76558 Alpha occ. eigenvalues -- -0.64369 -0.61392 -0.55262 -0.52876 -0.50810 Alpha occ. eigenvalues -- -0.48655 -0.47824 -0.47273 -0.41842 -0.41193 Alpha occ. eigenvalues -- -0.40134 -0.34546 Alpha virt. eigenvalues -- 0.05565 0.15174 0.15377 0.16947 0.17368 Alpha virt. eigenvalues -- 0.18257 0.20902 0.21338 0.21870 0.22409 Alpha virt. eigenvalues -- 0.22828 0.23397 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24679 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07410 -0.94995 -0.94358 -0.78950 -0.76558 1 1 C 1S 0.37272 -0.22682 -0.36307 -0.20712 -0.36610 2 1PX 0.04606 0.15019 -0.06410 -0.15543 0.16494 3 1PY -0.07602 0.07424 -0.06439 -0.15986 -0.05098 4 1PZ -0.04221 0.00840 0.02661 -0.00507 -0.11788 5 2 H 1S 0.13767 -0.11167 -0.18037 -0.12503 -0.22120 6 3 H 1S 0.15411 -0.08965 -0.15291 -0.10286 -0.22754 7 4 C 1S 0.37273 0.22607 -0.36357 -0.20675 0.36628 8 1PX -0.04597 0.15042 0.06385 0.15579 0.16470 9 1PY -0.07607 -0.07418 -0.06415 -0.15963 0.05130 10 1PZ 0.04219 0.00832 -0.02663 0.00491 -0.11787 11 5 H 1S 0.13768 0.11131 -0.18061 -0.12480 0.22128 12 6 H 1S 0.15412 0.08932 -0.15311 -0.10262 0.22763 13 7 C 1S 0.33839 0.20559 0.45358 -0.18088 -0.25643 14 1PX -0.06313 0.16336 -0.13811 0.22747 -0.18880 15 1PY 0.09562 0.08129 -0.05783 0.17484 0.01208 16 1PZ -0.00412 0.00984 -0.00659 0.01875 -0.04217 17 8 C 1S 0.33840 -0.20463 0.45398 -0.18064 0.25663 18 1PX 0.06302 0.16378 0.13784 -0.22783 -0.18852 19 1PY 0.09569 -0.08123 -0.05752 0.17457 -0.01246 20 1PZ 0.00412 0.00987 0.00660 -0.01886 -0.04214 21 9 H 1S 0.10628 0.10357 0.19808 -0.09757 -0.18344 22 10 H 1S 0.10628 -0.10315 0.19826 -0.09739 0.18351 23 11 C 1S 0.35185 -0.47038 0.01534 0.37319 0.06214 24 1PX 0.09822 0.01248 0.01802 -0.14542 -0.01399 25 1PY 0.01034 0.00194 -0.18631 -0.02908 -0.26159 26 1PZ 0.01707 -0.01387 -0.01429 -0.02727 -0.08785 27 12 H 1S 0.13937 -0.20668 -0.00104 0.20594 0.06208 28 13 H 1S 0.12832 -0.22266 0.00450 0.22805 0.01966 29 14 C 1S 0.35185 0.47039 0.01435 0.37315 -0.06252 30 1PX -0.09823 0.01244 -0.01784 0.14544 -0.01450 31 1PY 0.01022 -0.00229 -0.18635 -0.02865 0.26160 32 1PZ -0.01705 -0.01383 0.01432 0.02713 -0.08786 33 15 H 1S 0.12832 0.22265 0.00403 0.22802 -0.01990 34 16 H 1S 0.13938 0.20669 -0.00148 0.20590 -0.06228 6 7 8 9 10 O O O O O Eigenvalues -- -0.64369 -0.61392 -0.55262 -0.52876 -0.50810 1 1 C 1S 0.13328 -0.01377 0.12668 0.00842 -0.04557 2 1PX 0.06057 0.12906 -0.14927 -0.20570 -0.30965 3 1PY 0.05478 -0.26609 0.16439 -0.14231 0.02781 4 1PZ 0.29144 -0.03641 -0.23897 0.26236 -0.05540 5 2 H 1S 0.02330 -0.19009 0.25648 -0.05779 0.11937 6 3 H 1S 0.25364 -0.03064 -0.11171 0.17196 -0.07824 7 4 C 1S -0.13332 -0.01386 -0.12669 0.00862 -0.04557 8 1PX 0.06071 -0.12885 -0.14877 0.20606 0.30961 9 1PY -0.05478 -0.26628 -0.16443 -0.14182 0.02798 10 1PZ 0.29141 0.03622 -0.23942 -0.26206 0.05543 11 5 H 1S -0.02328 -0.19020 -0.25643 -0.05744 0.11928 12 6 H 1S -0.25366 -0.03056 0.11198 0.17181 -0.07828 13 7 C 1S -0.25461 -0.01572 -0.14187 -0.00051 -0.00373 14 1PX -0.17411 -0.18402 -0.06964 -0.06651 -0.46463 15 1PY 0.10006 0.36156 0.11024 -0.01718 -0.04246 16 1PZ 0.06529 -0.01103 -0.15664 -0.08693 -0.01305 17 8 C 1S 0.25462 -0.01570 0.14191 -0.00073 -0.00376 18 1PX -0.17396 0.18366 -0.06949 0.06663 0.46469 19 1PY -0.10012 0.36174 -0.11049 -0.01698 -0.04216 20 1PZ 0.06536 0.01084 -0.15647 0.08716 0.01294 21 9 H 1S -0.23670 -0.27339 -0.17099 -0.01748 -0.16150 22 10 H 1S 0.23662 -0.27337 0.17104 -0.01769 -0.16138 23 11 C 1S -0.16414 -0.00402 -0.11723 -0.00849 0.02497 24 1PX 0.11789 0.31403 0.20600 -0.04383 -0.11110 25 1PY -0.16403 0.00007 0.06510 0.06018 0.30189 26 1PZ 0.19086 0.01216 -0.25285 0.44382 -0.10586 27 12 H 1S -0.22964 -0.08164 0.06678 -0.28350 0.13597 28 13 H 1S -0.05882 -0.16982 -0.28134 0.20101 0.01258 29 14 C 1S 0.16416 -0.00399 0.11721 -0.00865 0.02501 30 1PX 0.11765 -0.31391 0.20629 0.04327 0.11042 31 1PY 0.16414 -0.00046 -0.06489 0.06031 0.30199 32 1PZ 0.19079 -0.01228 -0.25351 -0.44352 0.10576 33 15 H 1S 0.05875 -0.16963 0.28175 0.20064 0.01240 34 16 H 1S 0.22962 -0.08175 -0.06711 -0.28345 0.13588 11 12 13 14 15 O O O O O Eigenvalues -- -0.48655 -0.47824 -0.47273 -0.41842 -0.41193 1 1 C 1S -0.06619 -0.01068 0.04018 0.03226 0.00503 2 1PX -0.09589 -0.15590 -0.00870 0.27672 -0.36200 3 1PY 0.39115 -0.03078 -0.28821 0.04190 -0.00611 4 1PZ 0.08642 -0.31708 -0.03474 -0.38962 -0.24524 5 2 H 1S 0.23247 0.09890 -0.15513 0.01600 0.20833 6 3 H 1S 0.02974 -0.24696 -0.01081 -0.29046 -0.23090 7 4 C 1S -0.06608 0.01047 -0.04036 0.03221 0.00505 8 1PX 0.09595 -0.15554 -0.00837 -0.27679 0.36201 9 1PY 0.39077 0.03181 0.28895 0.04216 -0.00598 10 1PZ -0.08529 -0.31736 -0.03489 0.38967 0.24521 11 5 H 1S 0.23259 -0.09820 0.15572 0.01645 0.20819 12 6 H 1S 0.02897 0.24705 0.01083 -0.29050 -0.23088 13 7 C 1S 0.07117 -0.03458 -0.04219 -0.00505 0.02501 14 1PX -0.04433 -0.03533 -0.00535 -0.11863 0.23167 15 1PY 0.33666 0.07489 -0.28117 -0.00737 0.03091 16 1PZ -0.00885 0.26849 0.01402 -0.06576 -0.00296 17 8 C 1S 0.07094 0.03479 0.04235 -0.00504 0.02499 18 1PX 0.04413 -0.03508 -0.00538 0.11867 -0.23172 19 1PY 0.33640 -0.07380 0.28174 -0.00768 0.03066 20 1PZ 0.00788 0.26855 0.01398 0.06570 0.00301 21 9 H 1S -0.19591 -0.07719 0.16535 -0.05389 0.10146 22 10 H 1S -0.19589 0.07660 -0.16576 -0.05353 0.10145 23 11 C 1S -0.01581 -0.01655 0.09645 0.01733 0.03028 24 1PX -0.04445 0.01445 0.45968 -0.16655 0.29097 25 1PY -0.32301 0.09569 0.00651 -0.00859 0.07678 26 1PZ 0.03111 0.35520 0.04880 0.24057 0.11495 27 12 H 1S -0.04683 -0.25445 -0.09918 -0.13998 -0.15132 28 13 H 1S 0.05385 0.12945 -0.21910 0.23907 -0.13726 29 14 C 1S -0.01575 0.01651 -0.09646 0.01731 0.03031 30 1PX 0.04385 0.01473 0.45976 0.16661 -0.29126 31 1PY -0.32270 -0.09661 -0.00630 -0.00902 0.07653 32 1PZ -0.03222 0.35510 0.04865 -0.24057 -0.11501 33 15 H 1S 0.05372 -0.12938 0.21911 0.23918 -0.13725 34 16 H 1S -0.04779 0.25430 0.09917 -0.13996 -0.15144 16 17 18 19 20 O O V V V Eigenvalues -- -0.40134 -0.34546 0.05565 0.15174 0.15377 1 1 C 1S 0.01653 -0.00374 -0.02059 -0.11114 0.05684 2 1PX -0.00503 0.04033 0.01803 0.13160 0.54861 3 1PY -0.33776 0.03804 0.03039 0.30867 0.19245 4 1PZ 0.04233 0.04001 0.01119 0.08385 -0.09612 5 2 H 1S -0.24263 0.00114 -0.00175 -0.14614 0.08015 6 3 H 1S 0.03896 0.04039 0.00443 -0.00863 0.00174 7 4 C 1S -0.01656 0.00370 -0.02056 -0.11132 -0.05655 8 1PX -0.00489 0.04032 -0.01801 -0.13081 0.54915 9 1PY 0.33766 -0.03791 0.03031 0.30823 -0.19255 10 1PZ 0.04185 0.03999 -0.01117 -0.08408 -0.09598 11 5 H 1S 0.24264 -0.00113 -0.00178 -0.14630 -0.07982 12 6 H 1S -0.03855 -0.04039 0.00444 -0.00871 -0.00174 13 7 C 1S 0.00566 -0.00034 0.00104 0.09777 0.01309 14 1PX 0.02669 -0.03978 0.04902 0.10118 0.11269 15 1PY 0.33252 0.00737 0.00025 0.27033 0.02587 16 1PZ -0.03164 0.62655 -0.68990 0.03743 -0.00046 17 8 C 1S -0.00566 0.00027 0.00093 0.09778 -0.01321 18 1PX 0.02672 -0.03964 -0.04894 -0.10120 0.11287 19 1PY -0.33256 -0.00720 0.00043 0.27018 -0.02615 20 1PZ -0.03161 0.62654 0.68992 -0.03752 -0.00045 21 9 H 1S -0.24142 -0.00369 0.00199 0.15851 -0.07882 22 10 H 1S 0.24162 0.00369 0.00206 0.15870 0.07853 23 11 C 1S -0.00202 -0.00033 0.00797 0.01904 0.11403 24 1PX -0.00701 0.01552 0.00957 0.01709 0.23273 25 1PY 0.38138 0.00577 0.01543 0.47177 0.17632 26 1PZ -0.03497 -0.21386 -0.01020 0.06426 0.06419 27 12 H 1S 0.06541 0.18916 0.11222 -0.00753 0.03363 28 13 H 1S -0.04375 -0.13302 -0.08193 0.01093 0.13896 29 14 C 1S 0.00200 0.00033 0.00793 0.01884 -0.11417 30 1PX -0.00691 0.01555 -0.00955 -0.01728 0.23320 31 1PY -0.38133 -0.00576 0.01546 0.47145 -0.17696 32 1PZ -0.03459 -0.21384 0.01022 -0.06420 0.06433 33 15 H 1S 0.04331 0.13310 -0.08196 0.01061 -0.13900 34 16 H 1S -0.06521 -0.18911 0.11219 -0.00752 -0.03373 21 22 23 24 25 V V V V V Eigenvalues -- 0.16947 0.17368 0.18257 0.20902 0.21338 1 1 C 1S -0.20470 0.12835 -0.19077 -0.10862 -0.02811 2 1PX -0.07838 -0.12112 -0.18660 -0.21444 -0.07786 3 1PY 0.25422 -0.23894 0.08517 0.21023 0.07316 4 1PZ 0.23668 -0.11046 0.29479 -0.10275 -0.15177 5 2 H 1S -0.03355 0.01074 0.09439 -0.23164 -0.12300 6 3 H 1S -0.11216 0.03992 -0.18308 0.22326 0.18706 7 4 C 1S 0.20459 0.12868 0.19061 0.10840 -0.02825 8 1PX -0.07816 0.12082 -0.18668 -0.21417 0.07823 9 1PY -0.25423 -0.23898 -0.08519 -0.21033 0.07378 10 1PZ 0.23659 0.11081 0.29459 -0.10257 0.15221 11 5 H 1S 0.03356 0.01078 -0.09435 0.23161 -0.12371 12 6 H 1S 0.11218 0.04005 0.18295 -0.22288 0.18768 13 7 C 1S -0.17029 0.16466 0.10547 -0.05571 -0.03598 14 1PX -0.17892 0.12873 0.29072 0.17717 -0.01784 15 1PY -0.22477 0.28756 0.15705 -0.03075 -0.01980 16 1PZ -0.02115 -0.02387 0.00931 0.03854 -0.08696 17 8 C 1S 0.17026 0.16471 -0.10563 0.05542 -0.03621 18 1PX -0.17916 -0.12872 0.29104 0.17734 0.01767 19 1PY 0.22452 0.28737 -0.15693 0.03086 -0.01971 20 1PZ -0.02119 0.02384 0.00918 0.03870 0.08690 21 9 H 1S 0.05018 0.05787 -0.13496 -0.07754 0.02196 22 10 H 1S -0.05017 0.05799 0.13497 0.07777 0.02205 23 11 C 1S 0.01178 -0.25459 0.14204 0.01921 0.01446 24 1PX -0.04325 -0.40686 0.26217 0.17454 0.15919 25 1PY 0.43477 0.04400 -0.12564 0.04994 0.01439 26 1PZ 0.08186 -0.14280 0.14958 -0.26784 -0.38548 27 12 H 1S 0.00877 -0.10267 0.16338 -0.22878 -0.33453 28 13 H 1S -0.07349 -0.06481 -0.00753 0.29057 0.34271 29 14 C 1S -0.01170 -0.25467 -0.14181 -0.01905 0.01434 30 1PX -0.04284 0.40706 0.26167 0.17397 -0.15947 31 1PY -0.43473 0.04455 0.12600 -0.04977 0.01434 32 1PZ 0.08183 0.14269 0.14922 -0.26713 0.38595 33 15 H 1S 0.07354 -0.06485 0.00755 -0.28981 0.34337 34 16 H 1S -0.00874 -0.10273 -0.16315 0.22807 -0.33477 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22409 0.22828 0.23397 0.23761 1 1 C 1S -0.12868 -0.01855 0.05140 0.03188 0.14633 2 1PX 0.14987 -0.07357 -0.01574 -0.13660 -0.04059 3 1PY -0.21237 0.23743 -0.08527 0.07502 0.14619 4 1PZ 0.18915 -0.25264 -0.02731 -0.23812 0.06330 5 2 H 1S 0.37480 -0.27129 0.00262 -0.19365 -0.19244 6 3 H 1S -0.12455 0.26836 -0.01003 0.19538 -0.14845 7 4 C 1S -0.12890 0.01821 -0.05148 0.03183 -0.14663 8 1PX -0.14935 -0.07347 -0.01592 0.13668 -0.04008 9 1PY -0.21189 -0.23781 0.08514 0.07575 -0.14623 10 1PZ -0.18872 -0.25269 -0.02742 0.23817 0.06427 11 5 H 1S 0.37422 0.27185 -0.00241 -0.19412 0.19218 12 6 H 1S -0.12389 -0.26822 0.00994 0.19547 0.14948 13 7 C 1S -0.14842 0.04778 -0.43989 -0.23770 0.07640 14 1PX -0.10244 0.01301 0.27077 -0.19546 -0.32137 15 1PY 0.15952 0.02630 0.01012 0.16050 0.32135 16 1PZ -0.02451 -0.02546 0.01008 0.01098 -0.01659 17 8 C 1S -0.14853 -0.04815 0.44007 -0.23742 -0.07689 18 1PX 0.10228 0.01330 0.27058 0.19631 -0.32071 19 1PY 0.16009 -0.02589 -0.00996 0.16219 -0.32116 20 1PZ 0.02445 -0.02541 0.01017 -0.01101 -0.01649 21 9 H 1S 0.28631 -0.02348 0.20860 0.36617 0.32567 22 10 H 1S 0.28670 0.02418 -0.20888 0.36744 -0.32479 23 11 C 1S -0.12637 0.04593 -0.28258 -0.07000 -0.03823 24 1PX 0.11437 -0.02536 0.01526 0.02626 0.20038 25 1PY 0.02144 -0.04423 0.02000 -0.15780 -0.03637 26 1PZ -0.08155 0.31877 0.08134 0.14717 -0.01459 27 12 H 1S 0.03734 0.25073 0.25715 0.18297 0.06652 28 13 H 1S 0.21536 -0.23338 0.15909 -0.03196 0.16395 29 14 C 1S -0.12630 -0.04636 0.28229 -0.06947 0.03723 30 1PX -0.11462 -0.02568 0.01503 -0.02662 0.19976 31 1PY 0.02126 0.04421 -0.01984 -0.15795 0.03639 32 1PZ 0.08109 0.31898 0.08151 -0.14721 -0.01511 33 15 H 1S 0.21521 0.23405 -0.15858 -0.03200 -0.16321 34 16 H 1S 0.03785 -0.25054 -0.25709 0.18285 -0.06544 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24679 1 1 C 1S -0.00633 0.38447 -0.36130 0.11632 2 1PX 0.05926 -0.00722 0.12264 0.05361 3 1PY 0.01837 0.10868 -0.09221 0.10983 4 1PZ 0.08575 0.07699 -0.25041 0.03929 5 2 H 1S 0.04455 -0.29693 0.25460 -0.10347 6 3 H 1S -0.05672 -0.31214 0.41630 -0.10860 7 4 C 1S -0.00672 -0.38404 -0.36181 -0.11577 8 1PX -0.05944 -0.00702 -0.12235 0.05397 9 1PY 0.01809 -0.10858 -0.09244 -0.10958 10 1PZ -0.08571 0.07650 0.25054 0.03899 11 5 H 1S 0.04503 0.29668 0.25481 0.10301 12 6 H 1S -0.05645 0.31152 0.41678 0.10807 13 7 C 1S -0.14817 0.06193 0.04995 -0.23511 14 1PX -0.14545 0.09858 0.04352 0.22774 15 1PY 0.02983 -0.23231 -0.03688 0.20276 16 1PZ -0.02342 0.01050 0.02343 0.01812 17 8 C 1S -0.14820 -0.06151 0.05030 0.23468 18 1PX 0.14483 0.09801 -0.04277 0.22832 19 1PY 0.02959 0.23213 -0.03674 -0.20230 20 1PZ 0.02332 0.01041 -0.02336 0.01826 21 9 H 1S 0.19039 -0.24560 -0.07426 0.18927 22 10 H 1S 0.18979 0.24493 -0.07403 -0.18866 23 11 C 1S 0.37833 -0.10675 0.07016 0.31024 24 1PX -0.18784 -0.06682 -0.03357 -0.17597 25 1PY -0.04407 -0.05296 0.08493 -0.02602 26 1PZ -0.09144 -0.01204 0.09177 -0.05259 27 12 H 1S -0.34290 0.04383 -0.00532 -0.25764 28 13 H 1S -0.30971 0.02964 -0.10588 -0.25792 29 14 C 1S 0.37891 0.10670 0.06980 -0.31012 30 1PX 0.18839 -0.06689 0.03294 -0.17595 31 1PY -0.04374 0.05298 0.08506 0.02549 32 1PZ 0.09165 -0.01184 -0.09192 -0.05248 33 15 H 1S -0.31019 -0.02952 -0.10544 0.25777 34 16 H 1S -0.34365 -0.04395 -0.00490 0.25760 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08547 2 1PX -0.01503 1.00759 3 1PY 0.03552 -0.03969 1.03956 4 1PZ 0.02747 0.02916 -0.03520 1.11261 5 2 H 1S 0.51234 -0.41697 0.68734 -0.25525 0.87797 6 3 H 1S 0.50637 0.07843 -0.00696 0.84302 0.01563 7 4 C 1S 0.20063 0.40145 -0.01636 -0.18178 -0.00981 8 1PX -0.40144 -0.60108 0.00759 0.31583 0.00539 9 1PY -0.01686 -0.00846 0.08800 0.00274 0.00664 10 1PZ 0.18180 0.31586 -0.00235 -0.06733 -0.00638 11 5 H 1S -0.00980 -0.00539 0.00663 0.00639 -0.00375 12 6 H 1S 0.00273 -0.00588 -0.00615 0.00808 -0.00653 13 7 C 1S -0.02270 -0.00673 0.01595 0.01129 0.00967 14 1PX 0.00742 -0.02198 -0.01604 -0.00229 -0.00076 15 1PY -0.01464 -0.01606 0.00093 0.01015 0.00545 16 1PZ -0.01533 0.01370 0.01881 0.00685 0.00491 17 8 C 1S -0.00004 -0.00662 0.00627 -0.00628 0.03629 18 1PX -0.00429 0.01039 -0.01223 0.00396 -0.02948 19 1PY -0.00578 0.01064 0.01733 0.00013 0.04841 20 1PZ 0.00312 0.00757 -0.00776 -0.00845 0.00416 21 9 H 1S 0.00915 0.00195 -0.00383 -0.00498 0.00893 22 10 H 1S 0.03288 -0.03018 -0.05195 -0.01597 -0.01102 23 11 C 1S 0.20024 -0.21008 -0.36607 -0.12928 -0.01011 24 1PX 0.24365 -0.13373 -0.35990 -0.12672 -0.01046 25 1PY 0.34599 -0.33456 -0.45945 -0.19257 -0.00313 26 1PZ 0.11795 -0.12110 -0.18559 0.00719 -0.00170 27 12 H 1S 0.00229 0.00767 0.00111 0.00846 -0.01440 28 13 H 1S -0.00942 -0.00298 0.00846 0.00448 0.00500 29 14 C 1S -0.00372 -0.00563 0.00608 -0.01208 0.03534 30 1PX 0.00569 0.01584 0.00741 -0.00723 -0.03331 31 1PY -0.00298 -0.01826 0.01371 -0.00463 0.05108 32 1PZ -0.00951 -0.00456 -0.01158 0.00092 -0.01382 33 15 H 1S 0.03355 0.05799 0.00136 -0.01730 -0.01137 34 16 H 1S -0.00161 -0.00449 -0.00537 -0.00143 0.00232 6 7 8 9 10 6 3 H 1S 0.86757 7 4 C 1S 0.00273 1.08548 8 1PX 0.00589 0.01500 1.00748 9 1PY -0.00614 0.03554 0.03965 1.03965 10 1PZ -0.00809 -0.02747 0.02911 0.03519 1.11261 11 5 H 1S -0.00652 0.51234 0.41619 0.68776 0.25540 12 6 H 1S 0.06391 0.50639 -0.07846 -0.00689 -0.84300 13 7 C 1S 0.00057 -0.00004 0.00661 0.00628 0.00628 14 1PX -0.00332 0.00430 0.01039 0.01222 0.00396 15 1PY 0.00145 -0.00577 -0.01065 0.01735 -0.00012 16 1PZ 0.00953 -0.00312 0.00756 0.00775 -0.00845 17 8 C 1S -0.00162 -0.02270 0.00670 0.01597 -0.01129 18 1PX 0.00380 -0.00740 -0.02201 0.01602 -0.00228 19 1PY -0.00192 -0.01464 0.01603 0.00096 -0.01014 20 1PZ -0.00795 0.01530 0.01369 -0.01873 0.00684 21 9 H 1S -0.00045 0.03288 0.03024 -0.05192 0.01595 22 10 H 1S 0.00235 0.00915 -0.00195 -0.00384 0.00498 23 11 C 1S 0.00030 -0.00373 0.00563 0.00608 0.01208 24 1PX -0.00097 -0.00569 0.01581 -0.00741 -0.00723 25 1PY -0.00636 -0.00299 0.01826 0.01372 0.00462 26 1PZ -0.00801 0.00952 -0.00456 0.01157 0.00092 27 12 H 1S 0.06113 -0.00163 0.00451 -0.00536 0.00142 28 13 H 1S -0.01283 0.03356 -0.05800 0.00128 0.01730 29 14 C 1S -0.00902 0.20021 0.21050 -0.36584 0.12920 30 1PX 0.00388 -0.24412 -0.13461 0.36041 -0.12691 31 1PY -0.01295 0.34568 0.33493 -0.45866 0.19230 32 1PZ 0.00687 -0.11787 -0.12125 0.18533 0.00725 33 15 H 1S 0.00578 -0.00942 0.00299 0.00845 -0.00448 34 16 H 1S 0.01037 0.00229 -0.00767 0.00110 -0.00845 11 12 13 14 15 11 5 H 1S 0.87797 12 6 H 1S 0.01560 0.86757 13 7 C 1S 0.03629 -0.00161 1.10985 14 1PX 0.02942 -0.00379 0.04114 0.99951 15 1PY 0.04844 -0.00191 -0.04518 -0.03499 1.02888 16 1PZ -0.00418 0.00796 0.00057 0.00121 -0.00289 17 8 C 1S 0.00967 0.00057 0.32640 -0.50988 0.02023 18 1PX 0.00075 0.00331 0.50983 -0.59533 0.00804 19 1PY 0.00545 0.00145 0.02078 -0.00883 0.13160 20 1PZ -0.00489 -0.00953 0.03193 -0.10591 0.00144 21 9 H 1S -0.01102 0.00235 0.56883 0.41811 -0.68274 22 10 H 1S 0.00893 -0.00045 -0.01957 0.01727 -0.00671 23 11 C 1S 0.03534 -0.00902 0.00062 0.00824 -0.00949 24 1PX 0.03324 -0.00385 -0.00972 0.02031 0.00432 25 1PY 0.05112 -0.01295 0.00129 -0.02487 0.01300 26 1PZ 0.01382 -0.00687 0.00113 0.00460 -0.00015 27 12 H 1S 0.00233 0.01038 0.01565 -0.02779 -0.00026 28 13 H 1S -0.01137 0.00579 0.02913 -0.03378 -0.00075 29 14 C 1S -0.01011 0.00030 0.23085 0.21583 0.37413 30 1PX 0.01047 0.00098 -0.28208 -0.15544 -0.38465 31 1PY -0.00310 -0.00636 -0.39346 -0.34577 -0.46710 32 1PZ 0.00170 0.00801 -0.03099 -0.03049 -0.04572 33 15 H 1S 0.00500 -0.01283 -0.00583 0.00460 -0.00486 34 16 H 1S -0.01439 0.06111 -0.00015 -0.00174 -0.00214 16 17 18 19 20 16 1PZ 1.01840 17 8 C 1S -0.03203 1.10985 18 1PX -0.10584 -0.04108 0.99942 19 1PY -0.00126 -0.04522 0.03498 1.02896 20 1PZ 0.96766 -0.00059 0.00122 0.00289 1.01836 21 9 H 1S 0.03010 -0.01957 -0.01726 -0.00673 -0.00167 22 10 H 1S 0.00171 0.56877 -0.41739 -0.68325 -0.02977 23 11 C 1S 0.00395 0.23087 -0.21626 0.37388 -0.01545 24 1PX 0.01088 0.28258 -0.15629 0.38502 -0.02514 25 1PY 0.00429 -0.39314 0.34610 -0.46620 0.02624 26 1PZ -0.07091 0.03107 -0.03061 0.04584 0.14624 27 12 H 1S 0.10753 -0.00013 0.00173 -0.00214 -0.04111 28 13 H 1S -0.08181 -0.00585 -0.00459 -0.00487 0.02943 29 14 C 1S 0.01537 0.00063 -0.00822 -0.00949 -0.00393 30 1PX -0.02502 0.00971 0.02027 -0.00432 0.01087 31 1PY -0.02611 0.00130 0.02487 0.01302 -0.00430 32 1PZ 0.14624 -0.00112 0.00459 0.00013 -0.07090 33 15 H 1S -0.02944 0.02911 0.03377 -0.00069 0.08184 34 16 H 1S 0.04110 0.01567 0.02779 -0.00027 -0.10751 21 22 23 24 25 21 9 H 1S 0.86800 22 10 H 1S -0.01707 0.86801 23 11 C 1S 0.04594 -0.02032 1.08174 24 1PX 0.05105 -0.01855 -0.04520 1.05373 25 1PY -0.06757 0.02250 0.00927 0.00681 0.98997 26 1PZ 0.00577 -0.00532 -0.01068 -0.02105 -0.01997 27 12 H 1S -0.00383 0.00901 0.50226 -0.25356 0.10151 28 13 H 1S -0.00801 -0.00880 0.50840 -0.66942 -0.08196 29 14 C 1S -0.02032 0.04594 -0.01991 -0.02066 0.00819 30 1PX 0.01853 -0.05097 0.02065 0.02052 -0.00830 31 1PY 0.02252 -0.06764 0.00821 0.00836 -0.02737 32 1PZ 0.00532 -0.00576 0.00414 0.00450 0.00056 33 15 H 1S -0.00878 -0.00801 0.00647 0.00511 0.00096 34 16 H 1S 0.00899 -0.00384 0.00073 0.00044 -0.00324 26 27 28 29 30 26 1PZ 1.13079 27 12 H 1S -0.79645 0.86092 28 13 H 1S 0.50333 0.02188 0.86747 29 14 C 1S -0.00415 0.00073 0.00647 1.08175 30 1PX 0.00451 -0.00044 -0.00511 0.04519 1.05377 31 1PY -0.00055 -0.00324 0.00096 0.00932 -0.00672 32 1PZ 0.00469 -0.00866 0.00317 0.01068 -0.02105 33 15 H 1S -0.00317 0.01107 -0.00071 0.50837 0.66932 34 16 H 1S 0.00866 -0.01259 0.01107 0.50231 0.25374 31 32 33 34 31 1PY 0.98994 32 1PZ 0.01992 1.13078 33 15 H 1S -0.08112 -0.50363 0.86746 34 16 H 1S 0.10182 0.79633 0.02185 0.86093 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08547 2 1PX 0.00000 1.00759 3 1PY 0.00000 0.00000 1.03956 4 1PZ 0.00000 0.00000 0.00000 1.11261 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.87797 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 0.86757 7 4 C 1S 0.00000 1.08548 8 1PX 0.00000 0.00000 1.00748 9 1PY 0.00000 0.00000 0.00000 1.03965 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11261 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 0.87797 12 6 H 1S 0.00000 0.86757 13 7 C 1S 0.00000 0.00000 1.10985 14 1PX 0.00000 0.00000 0.00000 0.99951 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02888 16 1PZ 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 1PZ 1.01840 17 8 C 1S 0.00000 1.10985 18 1PX 0.00000 0.00000 0.99942 19 1PY 0.00000 0.00000 0.00000 1.02896 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 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 0.86800 22 10 H 1S 0.00000 0.86801 23 11 C 1S 0.00000 0.00000 1.08174 24 1PX 0.00000 0.00000 0.00000 1.05373 25 1PY 0.00000 0.00000 0.00000 0.00000 0.98997 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 1.13079 27 12 H 1S 0.00000 0.86092 28 13 H 1S 0.00000 0.00000 0.86747 29 14 C 1S 0.00000 0.00000 0.00000 1.08175 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05377 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 0.98994 32 1PZ 0.00000 1.13078 33 15 H 1S 0.00000 0.00000 0.86746 34 16 H 1S 0.00000 0.00000 0.00000 0.86093 Gross orbital populations: 1 1 1 C 1S 1.08547 2 1PX 1.00759 3 1PY 1.03956 4 1PZ 1.11261 5 2 H 1S 0.87797 6 3 H 1S 0.86757 7 4 C 1S 1.08548 8 1PX 1.00748 9 1PY 1.03965 10 1PZ 1.11261 11 5 H 1S 0.87797 12 6 H 1S 0.86757 13 7 C 1S 1.10985 14 1PX 0.99951 15 1PY 1.02888 16 1PZ 1.01840 17 8 C 1S 1.10985 18 1PX 0.99942 19 1PY 1.02896 20 1PZ 1.01836 21 9 H 1S 0.86800 22 10 H 1S 0.86801 23 11 C 1S 1.08174 24 1PX 1.05373 25 1PY 0.98997 26 1PZ 1.13079 27 12 H 1S 0.86092 28 13 H 1S 0.86747 29 14 C 1S 1.08175 30 1PX 1.05377 31 1PY 0.98994 32 1PZ 1.13078 33 15 H 1S 0.86746 34 16 H 1S 0.86093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245234 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877970 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867567 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245229 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877967 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867567 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156627 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.156600 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867998 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860919 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867469 0.000000 0.000000 0.000000 14 C 0.000000 4.256229 0.000000 0.000000 15 H 0.000000 0.000000 0.867462 0.000000 16 H 0.000000 0.000000 0.000000 0.860927 Mulliken charges: 1 1 C -0.245234 2 H 0.122030 3 H 0.132433 4 C -0.245229 5 H 0.122033 6 H 0.132433 7 C -0.156627 8 C -0.156600 9 H 0.132002 10 H 0.131991 11 C -0.256226 12 H 0.139081 13 H 0.132531 14 C -0.256229 15 H 0.132538 16 H 0.139073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009229 4 C 0.009237 7 C -0.024626 8 C -0.024609 11 C 0.015386 14 C 0.015382 APT charges: 1 1 C -0.217254 2 H 0.113929 3 H 0.117535 4 C -0.217224 5 H 0.113925 6 H 0.117531 7 C -0.129127 8 C -0.129035 9 H 0.139678 10 H 0.139645 11 C -0.292249 12 H 0.132885 13 H 0.134553 14 C -0.292247 15 H 0.134548 16 H 0.132879 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014211 4 C 0.014232 7 C 0.010551 8 C 0.010610 11 C -0.024811 14 C -0.024821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.3727 Z= 0.0001 Tot= 0.3727 N-N= 1.464369167219D+02 E-N=-2.509499875300D+02 KE=-2.116728316738D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074100 -1.102570 2 O -0.949950 -0.977682 3 O -0.943578 -0.961479 4 O -0.789501 -0.799965 5 O -0.765580 -0.783412 6 O -0.643690 -0.666799 7 O -0.613917 -0.609323 8 O -0.552624 -0.577825 9 O -0.528761 -0.535122 10 O -0.508103 -0.473727 11 O -0.486552 -0.479546 12 O -0.478238 -0.493976 13 O -0.472727 -0.473765 14 O -0.418416 -0.440328 15 O -0.411928 -0.427159 16 O -0.401339 -0.410142 17 O -0.345462 -0.370821 18 V 0.055646 -0.251923 19 V 0.151738 -0.185153 20 V 0.153775 -0.180228 21 V 0.169467 -0.180555 22 V 0.173676 -0.189181 23 V 0.182569 -0.194441 24 V 0.209022 -0.223815 25 V 0.213380 -0.229228 26 V 0.218695 -0.234918 27 V 0.224093 -0.217977 28 V 0.228279 -0.225120 29 V 0.233967 -0.211921 30 V 0.237612 -0.187961 31 V 0.239424 -0.235687 32 V 0.241704 -0.234955 33 V 0.244136 -0.229676 34 V 0.246788 -0.202750 Total kinetic energy from orbitals=-2.116728316738D+01 Exact polarizability: 59.613 0.010 39.684 2.187 0.001 28.854 Approx polarizability: 42.296 0.008 26.396 1.776 0.001 20.191 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 --- -2.8394 -0.0056 -0.0041 0.1410 9.2275 12.5600 Low frequencies --- 119.2707 243.7577 344.1326 Diagonal vibrational polarizability: 3.6311451 1.9680592 6.5569549 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 -- 119.2706 243.7574 344.1312 Red. masses -- 1.7420 1.7354 1.8429 Frc consts -- 0.0146 0.0608 0.1286 IR Inten -- 0.8581 0.2428 0.0140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.06 0.06 -0.05 0.13 -0.01 -0.01 -0.02 2 1 -0.01 0.00 0.19 0.04 0.03 0.44 0.01 -0.01 -0.05 3 1 -0.02 -0.21 0.06 0.25 -0.32 0.12 -0.01 0.03 -0.02 4 6 -0.01 0.04 0.06 -0.06 -0.05 -0.13 0.01 -0.01 0.02 5 1 -0.01 0.00 0.19 -0.04 0.03 -0.44 -0.01 -0.01 0.05 6 1 -0.02 0.21 0.06 -0.25 -0.32 -0.12 0.01 0.03 0.02 7 6 -0.02 0.00 0.09 0.00 0.02 0.06 -0.01 0.02 0.18 8 6 -0.02 0.00 0.09 0.00 0.02 -0.06 0.01 0.02 -0.18 9 1 -0.03 0.00 0.26 0.00 0.03 0.13 -0.05 0.01 0.43 10 1 -0.03 0.00 0.26 0.00 0.03 -0.13 0.05 0.01 -0.43 11 6 0.02 0.01 -0.14 0.01 0.04 -0.05 -0.05 -0.01 0.04 12 1 0.30 0.02 -0.24 0.12 0.15 -0.08 -0.35 0.07 0.16 13 1 -0.15 0.05 -0.38 -0.05 0.01 -0.16 0.13 -0.12 0.29 14 6 0.02 -0.01 -0.14 -0.01 0.04 0.05 0.05 -0.01 -0.04 15 1 -0.15 -0.05 -0.38 0.05 0.01 0.16 -0.13 -0.12 -0.29 16 1 0.30 -0.02 -0.24 -0.12 0.15 0.08 0.35 0.07 -0.16 4 5 6 A A A Frequencies -- 469.5489 480.1356 672.2390 Red. masses -- 2.7721 4.2389 1.6990 Frc consts -- 0.3601 0.5758 0.4524 IR Inten -- 7.2816 0.2500 43.6483 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 -0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 2 1 0.05 -0.13 0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 3 1 0.31 -0.38 -0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 4 6 0.14 0.16 -0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 5 1 0.05 0.13 0.22 0.13 0.04 0.01 0.00 -0.09 0.27 6 1 0.31 0.38 -0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 7 6 -0.11 0.10 0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 8 6 -0.11 -0.10 0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 9 1 -0.03 0.14 0.05 0.12 -0.09 0.25 0.01 -0.14 0.31 10 1 -0.03 -0.14 0.05 -0.12 -0.09 -0.25 0.01 0.14 0.31 11 6 -0.05 -0.09 0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 12 1 -0.20 -0.09 0.08 0.32 0.07 0.03 -0.34 0.01 0.08 13 1 0.04 0.04 0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 14 6 -0.05 0.09 0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 15 1 0.04 -0.04 0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 16 1 -0.20 0.09 0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 7 8 9 A A A Frequencies -- 763.8920 806.1291 918.6076 Red. masses -- 1.3121 1.3466 2.3156 Frc consts -- 0.4511 0.5156 1.1513 IR Inten -- 31.1362 6.5322 18.5128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.01 -0.04 0.05 -0.09 0.13 -0.04 2 1 -0.03 0.04 0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 3 1 0.15 -0.17 -0.04 -0.05 0.28 0.03 0.17 -0.21 -0.02 4 6 -0.02 0.01 -0.05 0.01 -0.04 -0.06 -0.09 -0.13 -0.04 5 1 -0.03 -0.04 0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 6 1 0.15 0.16 -0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 7 6 0.03 -0.05 0.07 0.00 0.03 0.02 -0.05 0.12 0.01 8 6 0.03 0.05 0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 9 1 0.05 -0.07 -0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 10 1 0.05 0.07 -0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 11 6 -0.03 0.02 0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 12 1 0.13 -0.11 -0.05 0.33 0.10 -0.06 -0.01 -0.07 0.03 13 1 -0.13 0.08 -0.11 -0.25 -0.02 -0.27 0.23 0.03 0.17 14 6 -0.03 -0.02 0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 15 1 -0.13 -0.08 -0.11 0.25 -0.02 0.27 0.23 -0.03 0.17 16 1 0.13 0.11 -0.05 -0.33 0.10 0.06 -0.01 0.06 0.03 10 11 12 A A A Frequencies -- 929.0749 942.3558 960.5784 Red. masses -- 1.6619 1.5036 1.9477 Frc consts -- 0.8452 0.7867 1.0588 IR Inten -- 5.9437 4.4239 0.6251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.03 0.02 -0.01 0.05 0.07 -0.10 -0.05 2 1 -0.11 0.14 0.29 0.13 0.01 -0.14 0.15 -0.05 -0.12 3 1 0.05 -0.20 -0.02 -0.34 -0.02 0.06 -0.02 -0.07 -0.02 4 6 0.06 0.10 0.03 0.02 0.01 0.05 -0.07 -0.10 0.05 5 1 0.11 0.14 -0.29 0.13 -0.01 -0.14 -0.15 -0.05 0.12 6 1 -0.05 -0.20 0.02 -0.34 0.02 0.06 0.02 -0.07 0.02 7 6 0.01 -0.05 -0.07 -0.02 0.01 0.08 0.00 0.05 -0.11 8 6 -0.01 -0.05 0.06 -0.02 -0.01 0.08 0.00 0.05 0.11 9 1 -0.05 -0.06 0.49 0.00 0.00 -0.34 0.01 0.09 0.54 10 1 0.05 -0.06 -0.48 0.00 0.00 -0.34 -0.01 0.09 -0.54 11 6 -0.08 -0.03 0.03 0.03 0.00 -0.11 0.09 0.04 -0.01 12 1 0.05 -0.20 -0.04 -0.32 -0.10 0.03 -0.02 -0.12 0.01 13 1 -0.15 0.03 -0.09 0.22 0.03 0.22 0.16 0.23 0.14 14 6 0.08 -0.03 -0.03 0.03 0.00 -0.11 -0.10 0.04 0.01 15 1 0.14 0.03 0.09 0.22 -0.03 0.22 -0.16 0.23 -0.14 16 1 -0.05 -0.20 0.04 -0.32 0.10 0.03 0.02 -0.12 -0.01 13 14 15 A A A Frequencies -- 995.1824 1027.8599 1071.7080 Red. masses -- 1.9150 2.1210 2.0055 Frc consts -- 1.1174 1.3202 1.3571 IR Inten -- 15.8043 9.1599 0.9100 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.02 -0.06 0.02 0.03 -0.02 0.02 0.12 2 1 0.41 0.30 0.05 -0.35 -0.17 0.09 -0.01 -0.04 -0.13 3 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 -0.08 0.28 0.08 4 6 0.05 -0.10 0.02 0.06 0.01 -0.03 0.02 0.02 -0.12 5 1 0.41 -0.30 0.05 0.35 -0.17 -0.09 0.01 -0.04 0.13 6 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 0.08 0.28 -0.08 7 6 0.05 0.08 0.00 -0.04 0.15 -0.03 0.02 -0.05 -0.11 8 6 0.05 -0.08 0.00 0.04 0.15 0.03 -0.02 -0.05 0.11 9 1 0.32 0.23 0.03 -0.24 0.01 0.03 0.02 -0.04 0.21 10 1 0.32 -0.23 0.03 0.24 0.01 -0.03 -0.02 -0.04 -0.21 11 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 -0.05 0.01 -0.11 12 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 -0.29 0.33 0.05 13 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 0.09 -0.30 0.07 14 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 0.05 0.01 0.11 15 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 -0.09 -0.30 -0.07 16 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 0.29 0.33 -0.05 16 17 18 A A A Frequencies -- 1108.9085 1122.2911 1156.1796 Red. masses -- 1.1194 1.2306 1.1443 Frc consts -- 0.8110 0.9132 0.9012 IR Inten -- 4.2521 1.7819 0.9635 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.07 -0.02 -0.02 0.00 -0.01 0.03 2 1 -0.13 -0.07 0.01 0.32 0.22 0.03 -0.28 -0.16 0.02 3 1 0.26 0.18 -0.02 -0.27 -0.24 0.01 0.17 0.19 0.01 4 6 0.01 -0.01 0.00 0.07 -0.02 0.02 0.00 0.01 0.03 5 1 -0.13 0.07 0.01 -0.32 0.22 -0.03 -0.28 0.16 0.02 6 1 0.26 -0.18 -0.02 0.27 -0.23 -0.01 0.17 -0.19 0.01 7 6 0.00 0.02 0.05 -0.01 0.00 -0.01 0.03 0.03 -0.01 8 6 0.00 -0.02 0.05 0.01 0.00 0.01 0.03 -0.03 -0.01 9 1 0.09 0.06 -0.11 0.14 0.10 0.01 0.24 0.14 0.02 10 1 0.09 -0.06 -0.11 -0.14 0.10 -0.01 0.23 -0.14 0.02 11 6 -0.02 0.01 -0.04 0.04 0.03 0.05 -0.03 0.05 -0.03 12 1 -0.08 0.46 0.05 0.09 0.17 0.04 -0.10 -0.05 -0.01 13 1 0.03 -0.35 -0.02 0.02 -0.37 -0.04 -0.01 0.48 0.07 14 6 -0.02 -0.01 -0.04 -0.04 0.03 -0.05 -0.03 -0.05 -0.03 15 1 0.03 0.35 -0.02 -0.02 -0.37 0.04 -0.01 -0.48 0.07 16 1 -0.08 -0.46 0.05 -0.09 0.17 -0.04 -0.10 0.05 -0.01 19 20 21 A A A Frequencies -- 1168.7462 1184.4436 1193.3848 Red. masses -- 1.2391 1.4369 1.3874 Frc consts -- 0.9972 1.1877 1.1641 IR Inten -- 0.1074 1.4573 0.1899 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.05 0.08 0.01 -0.11 0.03 0.06 0.06 2 1 0.42 0.23 -0.07 0.03 0.04 0.04 -0.07 -0.02 0.04 3 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 0.36 0.25 0.02 4 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 0.03 -0.06 0.06 5 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 -0.07 0.02 0.04 6 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 0.36 -0.25 0.02 7 6 -0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 -0.01 8 6 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 -0.01 9 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 -0.01 10 1 0.35 -0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 -0.01 11 6 -0.01 -0.04 -0.02 -0.01 -0.03 0.01 -0.02 -0.07 -0.05 12 1 0.02 -0.26 -0.04 0.07 0.49 0.04 -0.04 -0.46 -0.08 13 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 0.03 -0.17 0.01 14 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 -0.02 0.07 -0.05 15 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 0.03 0.17 0.01 16 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 -0.04 0.46 -0.08 22 23 24 A A A Frequencies -- 1225.9812 1268.1285 1269.6956 Red. masses -- 1.0653 1.0977 1.1219 Frc consts -- 0.9434 1.0400 1.0656 IR Inten -- 0.9983 58.7390 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.18 0.10 -0.02 0.01 0.03 0.08 -0.07 -0.03 0.07 3 1 0.43 0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 4 6 -0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 -0.18 0.10 0.02 0.01 -0.03 0.08 0.07 -0.03 -0.07 6 1 -0.43 0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.23 0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 10 1 -0.23 0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 11 6 -0.02 0.00 -0.01 0.06 -0.01 0.02 -0.07 0.00 -0.02 12 1 0.03 -0.23 -0.06 -0.46 -0.03 0.18 0.45 0.04 -0.18 13 1 0.01 -0.31 -0.03 -0.26 0.04 -0.41 0.25 -0.04 0.41 14 6 0.02 0.00 0.01 0.06 0.01 0.02 0.07 0.00 0.02 15 1 -0.01 -0.31 0.03 -0.26 -0.04 -0.41 -0.25 -0.04 -0.41 16 1 -0.03 -0.23 0.06 -0.46 0.03 0.18 -0.45 0.04 0.18 25 26 27 A A A Frequencies -- 1283.5754 1288.9856 1293.2690 Red. masses -- 2.0776 1.1004 1.2364 Frc consts -- 2.0168 1.0772 1.2184 IR Inten -- 0.0346 19.3949 8.8415 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 0.03 -0.04 -0.04 0.00 -0.08 -0.03 2 1 -0.09 -0.10 -0.10 -0.04 0.10 0.48 0.11 0.15 0.41 3 1 -0.33 -0.24 0.05 -0.27 0.41 -0.01 -0.17 0.48 -0.02 4 6 -0.17 0.08 0.00 -0.03 -0.04 0.04 0.00 0.08 -0.03 5 1 0.09 -0.10 0.10 0.04 0.10 -0.48 0.11 -0.15 0.42 6 1 0.33 -0.24 -0.05 0.27 0.41 0.01 -0.17 -0.48 -0.02 7 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 8 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 9 1 0.38 0.26 0.03 0.02 0.02 0.00 -0.01 0.00 0.00 10 1 -0.38 0.26 -0.03 -0.02 0.02 0.00 -0.01 0.00 0.00 11 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 12 1 -0.07 0.04 0.04 -0.07 -0.02 0.02 0.06 -0.10 -0.04 13 1 -0.10 -0.09 -0.12 -0.04 -0.02 -0.07 0.03 -0.10 0.04 14 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 15 1 0.10 -0.09 0.12 0.04 -0.02 0.07 0.03 0.10 0.04 16 1 0.07 0.04 -0.04 0.07 -0.02 -0.02 0.06 0.10 -0.04 28 29 30 A A A Frequencies -- 1308.3145 1323.8019 1344.9044 Red. masses -- 1.8312 1.2998 1.7436 Frc consts -- 1.8468 1.3420 1.8582 IR Inten -- 11.5500 4.0249 25.1883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.03 0.05 0.03 -0.01 -0.08 0.01 0.01 2 1 0.28 0.04 -0.34 -0.27 -0.15 0.04 0.24 0.19 0.06 3 1 0.37 -0.06 0.00 -0.21 -0.11 0.01 0.16 0.12 -0.02 4 6 -0.08 0.08 0.03 0.05 -0.03 -0.01 0.08 0.01 -0.01 5 1 0.28 -0.04 -0.34 -0.27 0.15 0.04 -0.24 0.19 -0.06 6 1 0.37 0.06 0.00 -0.21 0.11 0.01 -0.16 0.12 0.02 7 6 0.01 0.06 0.00 -0.05 -0.04 -0.01 0.00 0.05 0.00 8 6 0.01 -0.06 0.00 -0.05 0.04 -0.01 0.00 0.05 0.00 9 1 0.05 0.06 0.01 0.35 0.22 0.03 0.21 0.17 0.02 10 1 0.05 -0.06 0.01 0.35 -0.22 0.03 -0.21 0.17 -0.02 11 6 0.02 0.14 0.01 0.01 0.07 0.02 0.02 -0.16 -0.02 12 1 -0.05 -0.26 -0.02 0.00 -0.24 -0.02 0.02 0.31 0.03 13 1 0.01 -0.21 -0.05 0.00 -0.32 -0.06 0.03 0.39 0.09 14 6 0.02 -0.14 0.01 0.01 -0.07 0.02 -0.02 -0.15 0.02 15 1 0.01 0.21 -0.05 -0.01 0.32 -0.06 -0.03 0.39 -0.09 16 1 -0.05 0.26 -0.02 0.00 0.24 -0.02 -0.02 0.31 -0.03 31 32 33 A A A Frequencies -- 1354.4621 1798.1403 2663.5825 Red. masses -- 2.0090 9.2561 1.0776 Frc consts -- 2.1716 17.6330 4.5044 IR Inten -- 1.0750 0.6451 1.3264 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 2 1 -0.31 -0.18 0.00 0.03 0.02 0.01 -0.14 0.24 -0.06 3 1 -0.18 -0.11 0.01 0.01 0.00 0.00 -0.02 -0.02 -0.37 4 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 5 1 -0.31 0.18 0.00 -0.03 0.02 -0.01 0.14 0.23 0.06 6 1 -0.18 0.11 0.01 -0.01 0.00 0.00 0.02 -0.02 0.36 7 6 0.09 0.14 0.01 0.60 0.07 0.04 0.00 0.00 0.00 8 6 0.09 -0.14 0.01 -0.60 0.07 -0.04 0.00 0.00 0.00 9 1 -0.44 -0.24 -0.03 0.10 -0.23 0.00 -0.01 0.01 0.00 10 1 -0.45 0.24 -0.03 -0.10 -0.23 0.00 0.01 0.01 0.00 11 6 -0.07 0.09 0.00 0.06 -0.03 0.00 0.01 0.01 -0.04 12 1 -0.03 -0.07 -0.01 0.04 -0.11 -0.07 0.16 -0.05 0.39 13 1 -0.05 -0.13 -0.05 0.03 -0.19 0.06 -0.30 -0.03 0.18 14 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 -0.01 0.01 0.04 15 1 -0.05 0.13 -0.05 -0.03 -0.19 -0.06 0.28 -0.03 -0.17 16 1 -0.03 0.07 -0.01 -0.04 -0.11 0.07 -0.15 -0.05 -0.37 34 35 36 A A A Frequencies -- 2665.5071 2677.9242 2686.4331 Red. masses -- 1.0802 1.0863 1.0897 Frc consts -- 4.5220 4.5897 4.6335 IR Inten -- 26.4302 10.3832 77.7807 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 0.02 -0.04 -0.02 0.03 -0.04 2 1 0.10 -0.17 0.04 0.18 -0.31 0.08 0.25 -0.42 0.11 3 1 0.01 0.01 0.23 0.02 0.03 0.39 0.01 0.03 0.39 4 6 -0.01 -0.01 -0.02 0.01 0.02 0.04 -0.02 -0.03 -0.04 5 1 0.10 0.18 0.04 -0.18 -0.30 -0.08 0.25 0.42 0.11 6 1 0.01 -0.01 0.24 -0.02 0.03 -0.39 0.02 -0.03 0.39 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 10 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 11 6 -0.01 -0.01 0.05 0.01 0.01 -0.04 0.01 0.01 -0.02 12 1 -0.18 0.06 -0.43 0.12 -0.04 0.29 0.08 -0.02 0.17 13 1 0.34 0.03 -0.21 -0.28 -0.03 0.17 -0.20 -0.02 0.13 14 6 -0.01 0.01 0.05 -0.01 0.01 0.04 0.01 -0.01 -0.02 15 1 0.35 -0.03 -0.22 0.28 -0.03 -0.17 -0.21 0.02 0.13 16 1 -0.18 -0.06 -0.45 -0.12 -0.04 -0.29 0.08 0.02 0.18 37 38 39 A A A Frequencies -- 2738.6471 2740.0890 2743.6720 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6285 4.6405 4.6334 IR Inten -- 58.0790 2.4739 25.2143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 -0.02 2 1 0.05 -0.09 0.03 -0.02 0.04 -0.01 -0.26 0.44 -0.15 3 1 0.00 0.00 -0.05 0.00 0.00 -0.01 0.04 0.00 0.46 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 5 1 0.05 0.09 0.03 0.02 0.04 0.01 0.27 0.44 0.15 6 1 0.00 0.00 -0.05 0.00 0.00 0.01 -0.04 0.00 -0.46 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.03 0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 10 1 -0.04 -0.06 0.00 0.06 0.10 0.00 0.01 0.03 0.00 11 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 12 1 0.15 -0.06 0.44 -0.15 0.06 -0.45 0.01 0.00 0.04 13 1 0.41 0.05 -0.30 -0.41 -0.05 0.30 0.00 0.00 0.00 14 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 15 1 0.42 -0.05 -0.30 0.41 -0.05 -0.30 0.00 0.00 0.00 16 1 0.15 0.06 0.44 0.15 0.06 0.44 -0.01 0.00 -0.04 40 41 42 A A A Frequencies -- 2746.0109 2747.7323 2759.7571 Red. masses -- 1.0662 1.0553 1.0770 Frc consts -- 4.7370 4.6944 4.8330 IR Inten -- 82.5875 26.1117 48.9928 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 2 1 -0.08 0.13 -0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 3 1 0.01 0.00 0.18 0.04 0.01 0.50 0.00 0.00 -0.02 4 6 0.01 0.01 -0.01 0.02 0.02 -0.03 0.00 0.00 0.00 5 1 -0.07 -0.12 -0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 6 1 0.01 0.00 0.18 0.04 -0.01 0.50 0.00 0.00 0.02 7 6 0.03 -0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 8 6 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 9 1 -0.35 0.55 -0.02 0.12 -0.19 0.01 -0.38 0.59 -0.03 10 1 -0.36 -0.57 -0.02 0.12 0.19 0.01 0.37 0.58 0.03 11 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 13 1 -0.04 0.00 0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 14 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 15 1 -0.04 0.00 0.02 0.05 0.00 -0.04 -0.08 0.01 0.05 16 1 0.00 0.00 0.01 0.04 0.01 0.10 -0.02 -0.01 -0.06 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 383.07658 397.47889 709.30028 X 1.00000 0.00046 0.00247 Y -0.00046 1.00000 0.00000 Z -0.00247 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21791 0.12211 Rotational constants (GHZ): 4.71118 4.54047 2.54440 Zero-point vibrational energy 356529.3 (Joules/Mol) 85.21254 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.60 350.71 495.13 675.58 690.81 (Kelvin) 967.20 1099.07 1159.84 1321.67 1336.73 1355.84 1382.06 1431.84 1478.86 1541.95 1595.47 1614.72 1663.48 1681.56 1704.15 1717.01 1763.91 1824.55 1826.81 1846.78 1854.56 1860.72 1882.37 1904.65 1935.02 1948.77 2587.12 3832.30 3835.07 3852.93 3865.17 3940.30 3942.37 3947.53 3950.89 3953.37 3970.67 Zero-point correction= 0.135795 (Hartree/Particle) Thermal correction to Energy= 0.141490 Thermal correction to Enthalpy= 0.142434 Thermal correction to Gibbs Free Energy= 0.106829 Sum of electronic and zero-point Energies= 0.129610 Sum of electronic and thermal Energies= 0.135305 Sum of electronic and thermal Enthalpies= 0.136249 Sum of electronic and thermal Free Energies= 0.100644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.786 21.904 74.938 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.009 15.942 9.626 Vibration 1 0.609 1.933 3.112 Vibration 2 0.659 1.773 1.775 Vibration 3 0.723 1.587 1.193 Vibration 4 0.827 1.318 0.739 Vibration 5 0.837 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.728380D-49 -49.137642 -113.143602 Total V=0 0.210624D+14 13.323508 30.678512 Vib (Bot) 0.211836D-61 -61.674001 -142.009635 Vib (Bot) 1 0.171368D+01 0.233930 0.538644 Vib (Bot) 2 0.803024D+00 -0.095272 -0.219371 Vib (Bot) 3 0.538162D+00 -0.269087 -0.619596 Vib (Bot) 4 0.359363D+00 -0.444467 -1.023423 Vib (Bot) 5 0.348292D+00 -0.458057 -1.054715 Vib (V=0) 0.612561D+01 0.787150 1.812479 Vib (V=0) 1 0.228514D+01 0.358912 0.826425 Vib (V=0) 2 0.144596D+01 0.160157 0.368776 Vib (V=0) 3 0.123459D+01 0.091522 0.210736 Vib (V=0) 4 0.111574D+01 0.047565 0.109522 Vib (V=0) 5 0.110935D+01 0.045068 0.103774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117642D+06 5.070561 11.675399 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001575 -0.000047208 0.000016198 2 1 -0.000018823 0.000022701 -0.000012670 3 1 -0.000020329 0.000016256 0.000003720 4 6 0.000015306 -0.000039038 -0.000003275 5 1 0.000013249 0.000021988 -0.000001544 6 1 0.000007750 0.000007106 -0.000007676 7 6 0.000900493 0.000037615 -0.000309426 8 6 -0.000835818 -0.000092212 0.000316268 9 1 -0.000021757 0.000044540 0.000001138 10 1 -0.000013854 0.000007872 -0.000000912 11 6 -0.000011453 0.000026468 -0.000051230 12 1 -0.000011363 -0.000018640 0.000024474 13 1 0.000010866 -0.000003625 0.000026531 14 6 -0.000016516 0.000026199 0.000012008 15 1 -0.000004600 -0.000005703 -0.000007345 16 1 0.000005274 -0.000004320 -0.000006259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900493 RMS 0.000189921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000868503 RMS 0.000095685 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00303 0.00700 0.01599 0.01692 Eigenvalues --- 0.02776 0.03061 0.03092 0.03284 0.03380 Eigenvalues --- 0.03419 0.03960 0.04500 0.05970 0.06625 Eigenvalues --- 0.06834 0.07627 0.07649 0.07831 0.09216 Eigenvalues --- 0.09507 0.10834 0.11217 0.14154 0.15272 Eigenvalues --- 0.15892 0.24480 0.24910 0.25342 0.25395 Eigenvalues --- 0.25455 0.25484 0.26032 0.27314 0.27344 Eigenvalues --- 0.27979 0.32212 0.36337 0.36548 0.38205 Eigenvalues --- 0.445731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 62.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034054 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08774 -0.00002 0.00000 -0.00009 -0.00009 2.08765 R2 2.09204 0.00000 0.00000 -0.00002 -0.00002 2.09202 R3 2.90005 -0.00008 0.00000 -0.00005 -0.00005 2.90000 R4 2.90467 -0.00002 0.00000 0.00014 0.00014 2.90481 R5 2.08776 -0.00002 0.00000 -0.00011 -0.00011 2.08765 R6 2.09200 0.00001 0.00000 0.00002 0.00002 2.09202 R7 2.90472 -0.00002 0.00000 0.00010 0.00010 2.90481 R8 2.52780 -0.00087 0.00000 0.00000 0.00000 2.52780 R9 2.05662 0.00005 0.00000 0.00021 0.00021 2.05683 R10 2.83606 0.00003 0.00000 -0.00005 -0.00005 2.83600 R11 2.05683 0.00000 0.00000 -0.00001 -0.00001 2.05683 R12 2.83602 0.00003 0.00000 -0.00002 -0.00002 2.83600 R13 2.09867 -0.00002 0.00000 -0.00014 -0.00014 2.09853 R14 2.09352 0.00002 0.00000 0.00008 0.00008 2.09360 R15 2.09358 0.00001 0.00000 0.00002 0.00002 2.09360 R16 2.09857 -0.00001 0.00000 -0.00004 -0.00004 2.09853 A1 1.85558 0.00000 0.00000 0.00041 0.00041 1.85599 A2 1.92468 0.00001 0.00000 -0.00004 -0.00004 1.92464 A3 1.92160 0.00003 0.00000 -0.00014 -0.00014 1.92146 A4 1.91314 0.00002 0.00000 -0.00012 -0.00012 1.91302 A5 1.91187 0.00001 0.00000 -0.00004 -0.00004 1.91183 A6 1.93529 -0.00007 0.00000 -0.00005 -0.00005 1.93523 A7 1.92463 0.00002 0.00000 0.00001 0.00001 1.92464 A8 1.91305 0.00002 0.00000 -0.00003 -0.00003 1.91302 A9 1.93539 -0.00008 0.00000 -0.00016 -0.00016 1.93523 A10 1.85583 -0.00001 0.00000 0.00016 0.00016 1.85599 A11 1.92144 0.00004 0.00000 0.00002 0.00002 1.92146 A12 1.91182 0.00001 0.00000 0.00001 0.00001 1.91183 A13 2.12337 -0.00006 0.00000 -0.00020 -0.00020 2.12317 A14 2.15352 0.00010 0.00000 0.00017 0.00017 2.15369 A15 2.00617 -0.00004 0.00000 0.00004 0.00004 2.00621 A16 2.12325 -0.00005 0.00000 -0.00008 -0.00008 2.12317 A17 2.15379 0.00006 0.00000 -0.00010 -0.00010 2.15369 A18 2.00603 -0.00002 0.00000 0.00018 0.00018 2.00621 A19 1.96378 -0.00001 0.00000 -0.00001 -0.00001 1.96377 A20 1.91698 -0.00001 0.00000 -0.00016 -0.00016 1.91682 A21 1.91479 0.00000 0.00000 -0.00021 -0.00021 1.91458 A22 1.89533 0.00002 0.00000 0.00022 0.00022 1.89555 A23 1.92067 0.00000 0.00000 -0.00012 -0.00012 1.92055 A24 1.84866 0.00001 0.00000 0.00031 0.00031 1.84897 A25 1.96390 -0.00002 0.00000 -0.00013 -0.00013 1.96377 A26 1.91464 0.00000 0.00000 -0.00006 -0.00006 1.91458 A27 1.91687 0.00000 0.00000 -0.00005 -0.00005 1.91682 A28 1.92052 0.00001 0.00000 0.00003 0.00003 1.92055 A29 1.89541 0.00001 0.00000 0.00013 0.00013 1.89555 A30 1.84888 0.00000 0.00000 0.00009 0.00009 1.84897 D1 0.98221 0.00002 0.00000 -0.00011 -0.00011 0.98210 D2 -1.05515 0.00001 0.00000 -0.00029 -0.00029 -1.05544 D3 3.11506 0.00003 0.00000 -0.00018 -0.00018 3.11488 D4 -1.05493 0.00000 0.00000 -0.00051 -0.00051 -1.05544 D5 -3.09229 -0.00002 0.00000 -0.00070 -0.00070 -3.09299 D6 1.07792 0.00001 0.00000 -0.00059 -0.00059 1.07734 D7 3.11523 0.00002 0.00000 -0.00035 -0.00035 3.11488 D8 1.07787 0.00001 0.00000 -0.00053 -0.00053 1.07734 D9 -1.03510 0.00003 0.00000 -0.00042 -0.00042 -1.03552 D10 2.90672 0.00000 0.00000 -0.00023 -0.00023 2.90649 D11 0.79319 -0.00001 0.00000 -0.00039 -0.00039 0.79280 D12 -1.23206 -0.00001 0.00000 -0.00055 -0.00055 -1.23261 D13 -1.34187 0.00003 0.00000 0.00016 0.00016 -1.34171 D14 2.82778 0.00002 0.00000 0.00001 0.00001 2.82779 D15 0.80253 0.00001 0.00000 -0.00015 -0.00015 0.80238 D16 0.77190 0.00001 0.00000 -0.00005 -0.00005 0.77185 D17 -1.34163 0.00000 0.00000 -0.00020 -0.00020 -1.34183 D18 2.91631 0.00000 0.00000 -0.00036 -0.00036 2.91594 D19 0.77163 0.00000 0.00000 0.00023 0.00023 0.77186 D20 2.91581 0.00000 0.00000 0.00013 0.00013 2.91594 D21 -1.34201 0.00000 0.00000 0.00018 0.00018 -1.34183 D22 2.90635 0.00000 0.00000 0.00014 0.00014 2.90649 D23 -1.23266 -0.00001 0.00000 0.00005 0.00005 -1.23261 D24 0.79270 -0.00001 0.00000 0.00010 0.00010 0.79280 D25 -1.34207 0.00002 0.00000 0.00036 0.00036 -1.34171 D26 0.80211 0.00001 0.00000 0.00026 0.00026 0.80238 D27 2.82748 0.00001 0.00000 0.00031 0.00031 2.82779 D28 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D29 -3.13265 -0.00001 0.00000 -0.00031 -0.00031 -3.13296 D30 -3.13222 -0.00002 0.00000 -0.00073 -0.00073 -3.13296 D31 0.02678 -0.00003 0.00000 -0.00105 -0.00105 0.02574 D32 -0.27846 0.00000 0.00000 0.00047 0.00047 -0.27799 D33 -2.41934 0.00001 0.00000 0.00061 0.00061 -2.41873 D34 1.84741 0.00000 0.00000 0.00041 0.00041 1.84782 D35 2.87987 -0.00001 0.00000 -0.00022 -0.00022 2.87965 D36 0.73899 0.00000 0.00000 -0.00008 -0.00008 0.73892 D37 -1.27744 -0.00001 0.00000 -0.00028 -0.00028 -1.27772 D38 -0.27882 0.00001 0.00000 0.00082 0.00082 -0.27799 D39 1.84706 0.00000 0.00000 0.00076 0.00076 1.84782 D40 -2.41992 0.00002 0.00000 0.00119 0.00119 -2.41873 D41 2.87912 0.00000 0.00000 0.00053 0.00053 2.87965 D42 -1.27819 -0.00001 0.00000 0.00047 0.00047 -1.27772 D43 0.73802 0.00001 0.00000 0.00090 0.00090 0.73892 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001555 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-7.838802D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1048 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1071 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5346 -DE/DX = -0.0001 ! ! R4 R(1,11) 1.5371 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1048 -DE/DX = 0.0 ! ! R6 R(4,6) 1.107 -DE/DX = 0.0 ! ! R7 R(4,14) 1.5371 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3377 -DE/DX = -0.0009 ! ! R9 R(7,9) 1.0883 -DE/DX = 0.0 ! ! R10 R(7,14) 1.5008 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0884 -DE/DX = 0.0 ! ! R12 R(8,11) 1.5008 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1106 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1078 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1105 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.317 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2762 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.0996 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6149 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5421 -DE/DX = 0.0 ! ! A6 A(4,1,11) 110.8837 -DE/DX = -0.0001 ! ! A7 A(1,4,5) 110.2733 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6096 -DE/DX = 0.0 ! ! A9 A(1,4,14) 110.8898 -DE/DX = -0.0001 ! ! A10 A(5,4,6) 106.3312 -DE/DX = 0.0 ! ! A11 A(5,4,14) 110.0905 -DE/DX = 0.0 ! ! A12 A(6,4,14) 109.5393 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.66 -DE/DX = -0.0001 ! ! A14 A(8,7,14) 123.3878 -DE/DX = 0.0001 ! ! A15 A(9,7,14) 114.9451 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.6531 -DE/DX = 0.0 ! ! A17 A(7,8,11) 123.403 -DE/DX = 0.0001 ! ! A18 A(10,8,11) 114.9371 -DE/DX = 0.0 ! ! A19 A(1,11,8) 112.5163 -DE/DX = 0.0 ! ! A20 A(1,11,12) 109.8351 -DE/DX = 0.0 ! ! A21 A(1,11,13) 109.7095 -DE/DX = 0.0 ! ! A22 A(8,11,12) 108.5944 -DE/DX = 0.0 ! ! A23 A(8,11,13) 110.0463 -DE/DX = 0.0 ! ! A24 A(12,11,13) 105.9204 -DE/DX = 0.0 ! ! A25 A(4,14,7) 112.5231 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.7009 -DE/DX = 0.0 ! ! A27 A(4,14,16) 109.8288 -DE/DX = 0.0 ! ! A28 A(7,14,15) 110.0375 -DE/DX = 0.0 ! ! A29 A(7,14,16) 108.5992 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.933 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 56.2762 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.4557 -DE/DX = 0.0 ! ! D3 D(2,1,4,14) 178.48 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.4432 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.1751 -DE/DX = 0.0 ! ! D6 D(3,1,4,14) 61.7605 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 178.4894 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 61.7575 -DE/DX = 0.0 ! ! D9 D(11,1,4,14) -59.3069 -DE/DX = 0.0 ! ! D10 D(2,1,11,8) 166.5428 -DE/DX = 0.0 ! ! D11 D(2,1,11,12) 45.4463 -DE/DX = 0.0 ! ! D12 D(2,1,11,13) -70.592 -DE/DX = 0.0 ! ! D13 D(3,1,11,8) -76.8836 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) 162.0199 -DE/DX = 0.0 ! ! D15 D(3,1,11,13) 45.9817 -DE/DX = 0.0 ! ! D16 D(4,1,11,8) 44.2268 -DE/DX = 0.0 ! ! D17 D(4,1,11,12) -76.8697 -DE/DX = 0.0 ! ! D18 D(4,1,11,13) 167.092 -DE/DX = 0.0 ! ! D19 D(1,4,14,7) 44.2111 -DE/DX = 0.0 ! ! D20 D(1,4,14,15) 167.0635 -DE/DX = 0.0 ! ! D21 D(1,4,14,16) -76.8917 -DE/DX = 0.0 ! ! D22 D(5,4,14,7) 166.5213 -DE/DX = 0.0 ! ! D23 D(5,4,14,15) -70.6263 -DE/DX = 0.0 ! ! D24 D(5,4,14,16) 45.4184 -DE/DX = 0.0 ! ! D25 D(6,4,14,7) -76.8947 -DE/DX = 0.0 ! ! D26 D(6,4,14,15) 45.9577 -DE/DX = 0.0 ! ! D27 D(6,4,14,16) 162.0024 -DE/DX = 0.0 ! ! D28 D(9,7,8,10) -0.4853 -DE/DX = 0.0 ! ! D29 D(9,7,8,11) -179.4875 -DE/DX = 0.0 ! ! D30 D(14,7,8,10) -179.4632 -DE/DX = 0.0 ! ! D31 D(14,7,8,11) 1.5345 -DE/DX = 0.0 ! ! D32 D(8,7,14,4) -15.9549 -DE/DX = 0.0 ! ! D33 D(8,7,14,15) -138.6181 -DE/DX = 0.0 ! ! D34 D(8,7,14,16) 105.8486 -DE/DX = 0.0 ! ! D35 D(9,7,14,4) 165.0046 -DE/DX = 0.0 ! ! D36 D(9,7,14,15) 42.3413 -DE/DX = 0.0 ! ! D37 D(9,7,14,16) -73.192 -DE/DX = 0.0 ! ! D38 D(7,8,11,1) -15.9751 -DE/DX = 0.0 ! ! D39 D(7,8,11,12) 105.8285 -DE/DX = 0.0 ! ! D40 D(7,8,11,13) -138.6511 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) 164.9616 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) -73.2348 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) 42.2856 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C6H10|MPG15|19-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||prod_ opt_kink||0,1|C,-1.8136533882,-0.2335655676,0.1675530949|H,-1.29742909 6,-1.0625249333,-0.3490627847|H,-1.5380818306,-0.3137771715,1.23676408 56|C,-3.3340016591,-0.3766449363,0.0152522719|H,-3.6655859611,-1.36069 88057,0.3924324249|H,-3.6042772756,-0.3474177889,-1.0578906909|C,-3.44 1401478,2.093798335,0.5326699612|C,-2.2115877759,2.2574354731,0.032568 3754|H,-4.0584638371,2.9426728499,0.8209104591|H,-1.781335843,3.246483 529,-0.1135393106|C,-1.3319966706,1.1163858617,-0.387668191|H,-1.30559 7322,1.0796499483,-1.4973161523|H,-0.2886621058,1.3023083819,-0.064865 4024|C,-4.0679227,0.7493182103,0.7610889157|H,-5.1320777194,0.76923674 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STARK Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 13:05:59 2018.