Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14180. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\ aoz15_extension_TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.68842 -0.82625 -0.06849 H 1.41138 -1.65734 0.59894 H 2.78844 -0.76976 -0.08272 H 1.36562 -1.10536 -1.08641 C 1.09922 0.44231 0.36169 H 1.42604 1.02161 1.19291 N 0.00555 1.06838 -0.60785 C -1.09886 0.44283 0.36631 H 0.0046 2.08014 -0.51671 H -1.41113 1.02064 1.20285 C -1.69499 -0.81884 -0.07127 H -1.34237 -1.67225 0.52986 H -2.79276 -0.79192 0.01084 H -1.45137 -1.04469 -1.12402 Add virtual bond connecting atoms N7 and C5 Dist= 3.00D+00. Add virtual bond connecting atoms C8 and N7 Dist= 3.02D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1013 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1016 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1037 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4634 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0646 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.59 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0159 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0636 calculate D2E/DX2 analytically ! ! R10 R(8,11) 1.4624 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1012 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.1039 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.3212 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.1277 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.0077 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.0439 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.1866 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.8741 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 125.2851 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 116.0418 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 118.2298 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 87.11 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 109.7612 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 109.5192 calculate D2E/DX2 analytically ! ! A13 A(7,8,10) 117.9788 calculate D2E/DX2 analytically ! ! A14 A(7,8,11) 115.8803 calculate D2E/DX2 analytically ! ! A15 A(10,8,11) 125.7579 calculate D2E/DX2 analytically ! ! A16 A(8,11,12) 111.9945 calculate D2E/DX2 analytically ! ! A17 A(8,11,13) 111.2834 calculate D2E/DX2 analytically ! ! A18 A(8,11,14) 111.832 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.2956 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 106.9296 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.2249 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 74.5368 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -113.2728 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -45.534 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 126.6564 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -165.1611 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) 7.0293 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 98.9833 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -151.3014 calculate D2E/DX2 analytically ! ! D9 D(6,5,7,8) -88.2489 calculate D2E/DX2 analytically ! ! D10 D(6,5,7,9) 21.4663 calculate D2E/DX2 analytically ! ! D11 D(5,7,8,10) 87.3946 calculate D2E/DX2 analytically ! ! D12 D(5,7,8,11) -99.2962 calculate D2E/DX2 analytically ! ! D13 D(9,7,8,10) -22.5602 calculate D2E/DX2 analytically ! ! D14 D(9,7,8,11) 150.7491 calculate D2E/DX2 analytically ! ! D15 D(7,8,11,12) 107.4825 calculate D2E/DX2 analytically ! ! D16 D(7,8,11,13) -132.4214 calculate D2E/DX2 analytically ! ! D17 D(7,8,11,14) -12.5263 calculate D2E/DX2 analytically ! ! D18 D(10,8,11,12) -79.8019 calculate D2E/DX2 analytically ! ! D19 D(10,8,11,13) 40.2943 calculate D2E/DX2 analytically ! ! D20 D(10,8,11,14) 160.1893 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688418 -0.826249 -0.068491 2 1 0 1.411379 -1.657336 0.598936 3 1 0 2.788438 -0.769756 -0.082720 4 1 0 1.365618 -1.105360 -1.086408 5 6 0 1.099221 0.442308 0.361693 6 1 0 1.426035 1.021607 1.192906 7 7 0 0.005546 1.068375 -0.607851 8 6 0 -1.098858 0.442830 0.366307 9 1 0 0.004598 2.080142 -0.516713 10 1 0 -1.411125 1.020642 1.202854 11 6 0 -1.694994 -0.818839 -0.071272 12 1 0 -1.342367 -1.672254 0.529861 13 1 0 -2.792757 -0.791923 0.010837 14 1 0 -1.451367 -1.044686 -1.124018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101324 0.000000 3 H 1.101562 1.774470 0.000000 4 H 1.103747 1.774023 1.773256 0.000000 5 C 1.463369 2.135938 2.126042 2.136174 0.000000 6 H 2.252674 2.744039 2.586957 3.118158 1.064570 7 N 2.590862 3.295785 3.376237 2.608436 1.590000 8 C 3.093302 3.281174 4.096713 3.252832 2.198084 9 H 3.388696 4.146378 4.007497 3.510605 2.156918 10 H 3.825505 3.937361 4.742842 4.179821 2.709956 11 C 3.383421 3.286611 4.483715 3.237274 3.096060 12 H 3.203031 2.754653 4.272389 3.204197 3.234348 13 H 4.482009 4.332385 5.582023 4.312108 4.098038 14 H 3.319654 3.396944 4.374452 2.817889 3.305146 6 7 8 9 10 6 H 0.000000 7 N 2.294058 0.000000 8 C 2.719068 1.600000 0.000000 9 H 2.462474 1.015864 2.162899 0.000000 10 H 2.837178 2.299541 1.063573 2.466520 0.000000 11 C 3.837474 2.596407 1.462417 3.389856 2.255586 12 H 3.919256 3.259188 2.135328 4.121906 2.776569 13 H 4.741770 3.416721 2.126092 4.043793 2.572004 14 H 4.232865 2.618024 2.134956 3.500458 3.111516 11 12 13 14 11 C 0.000000 12 H 1.101828 0.000000 13 H 1.101158 1.774260 0.000000 14 H 1.103918 1.772297 1.775137 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.688418 -0.826249 0.068491 2 1 0 -1.411379 -1.657336 -0.598936 3 1 0 -2.788438 -0.769756 0.082720 4 1 0 -1.365618 -1.105360 1.086408 5 6 0 -1.099221 0.442308 -0.361693 6 1 0 -1.426035 1.021607 -1.192906 7 7 0 -0.005546 1.068375 0.607851 8 6 0 1.098858 0.442830 -0.366307 9 1 0 -0.004598 2.080142 0.516713 10 1 0 1.411125 1.020642 -1.202854 11 6 0 1.694994 -0.818839 0.071272 12 1 0 1.342367 -1.672254 -0.529861 13 1 0 2.792757 -0.791923 -0.010837 14 1 0 1.451367 -1.044686 1.124018 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5257364 3.6124301 2.8430164 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.190647737826 -1.561384515774 0.129429232567 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 -2.667119830313 -3.131911315246 -1.131825011126 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 -5.269384283240 -1.454628309186 0.156318145712 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 H4 Shell 4 S 6 bf 7 - 7 -2.580644118829 -2.088827839500 2.053013588576 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 C5 Shell 5 SP 6 bf 8 - 11 -2.077226875416 0.835840847371 -0.683500714182 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 H6 Shell 6 S 6 bf 12 - 12 -2.694815880173 1.930557279141 -2.254265642276 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 N7 Shell 7 SP 6 bf 13 - 16 -0.010480699301 2.018936109516 1.148671919601 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.076540452987 0.836827467922 -0.692219910559 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 -0.008689323396 3.930898649886 0.976446059302 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 2.666639515086 1.928733930287 -2.273064637846 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 3.203074336274 -1.547381362660 0.134684560943 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.536705950461 -3.160102019796 -1.001292178497 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 5.277545762842 -1.496517402419 -0.020478962102 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 2.742686046552 -1.974170360933 2.124086188434 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 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6439344308 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.117310333723 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0064 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.79D-02 Max=1.40D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=3.55D-03 Max=2.49D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=1.03D-03 Max=7.93D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=2.22D-04 Max=1.69D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=3.08D-05 Max=1.86D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=4.63D-06 Max=3.57D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=7.79D-07 Max=4.76D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 39 RMS=1.09D-07 Max=6.70D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 7 RMS=1.60D-08 Max=6.65D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=2.03D-09 Max=9.52D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08095 -0.95673 -0.95100 -0.73818 -0.73370 Alpha occ. eigenvalues -- -0.62421 -0.55203 -0.53179 -0.50912 -0.50806 Alpha occ. eigenvalues -- -0.49001 -0.47851 -0.44084 -0.36843 -0.28015 Alpha virt. eigenvalues -- -0.00531 0.10494 0.13487 0.17357 0.17599 Alpha virt. eigenvalues -- 0.20533 0.20856 0.20952 0.21312 0.21882 Alpha virt. eigenvalues -- 0.22510 0.23846 0.25225 0.25290 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08095 -0.95673 -0.95100 -0.73818 -0.73370 1 1 C 1S 0.17442 -0.46537 0.46210 -0.16938 -0.20952 2 1PX 0.04700 -0.00359 0.00619 0.07157 0.07563 3 1PY 0.06151 -0.05483 0.01205 0.18115 0.22861 4 1PZ -0.00709 0.02339 -0.02261 -0.10725 -0.07979 5 2 H 1S 0.06816 -0.19487 0.21523 -0.11040 -0.15460 6 3 H 1S 0.06066 -0.21056 0.20631 -0.11358 -0.13347 7 4 H 1S 0.07975 -0.18727 0.19664 -0.14859 -0.15291 8 5 C 1S 0.34648 -0.31028 0.16180 0.37002 0.42459 9 1PX 0.11529 0.10259 -0.12053 0.00143 -0.05946 10 1PY 0.04405 0.10724 -0.19370 0.06380 0.15366 11 1PZ 0.08040 -0.03180 -0.01555 -0.18000 -0.07308 12 6 H 1S 0.13245 -0.12586 0.05434 0.29419 0.30906 13 7 N 1S 0.68507 -0.00530 -0.35924 -0.28975 -0.00710 14 1PX -0.00246 0.11121 -0.00164 0.00320 -0.24946 15 1PY 0.02849 -0.00179 -0.14454 -0.20825 -0.00594 16 1PZ -0.19028 0.00079 0.04906 -0.16454 -0.00365 17 8 C 1S 0.34036 0.32008 0.15007 0.38490 -0.41336 18 1PX -0.11445 0.10731 0.11571 -0.00053 -0.05642 19 1PY 0.04264 -0.11482 -0.18675 0.06943 -0.15209 20 1PZ 0.07867 0.03222 -0.01537 -0.18335 0.06910 21 9 H 1S 0.28209 -0.00267 -0.20103 -0.21363 -0.00615 22 10 H 1S 0.13079 0.12885 0.04910 0.30614 -0.30042 23 11 C 1S 0.17170 0.48720 0.44021 -0.17568 0.20394 24 1PX -0.04691 -0.00493 -0.00660 -0.07460 0.07477 25 1PY 0.06004 0.05554 0.00968 0.18741 -0.22163 26 1PZ -0.00738 -0.02476 -0.02195 -0.11088 0.07768 27 12 H 1S 0.06848 0.20324 0.20609 -0.11741 0.15157 28 13 H 1S 0.05911 0.22038 0.19713 -0.11528 0.13004 29 14 H 1S 0.07787 0.19792 0.18670 -0.15326 0.14692 6 7 8 9 10 O O O O O Eigenvalues -- -0.62421 -0.55203 -0.53179 -0.50912 -0.50806 1 1 C 1S 0.03367 -0.00771 0.00562 -0.00904 0.01833 2 1PX -0.22053 -0.16121 -0.23750 -0.28968 0.41043 3 1PY -0.04610 -0.13083 0.40044 -0.21626 -0.03684 4 1PZ -0.12146 -0.32161 0.19693 0.34001 -0.21543 5 2 H 1S 0.05058 0.16714 -0.34424 -0.08751 0.19144 6 3 H 1S 0.15515 0.09997 0.18455 0.20276 -0.29307 7 4 H 1S -0.09296 -0.20698 0.01005 0.19555 -0.04212 8 5 C 1S -0.01232 -0.04347 0.03966 -0.03402 0.04219 9 1PX -0.24166 -0.11238 -0.21098 0.13570 0.04302 10 1PY 0.13427 0.00275 -0.05461 0.37376 -0.22427 11 1PZ -0.25909 -0.36137 0.17189 -0.06612 0.01603 12 6 H 1S 0.22275 0.19509 -0.04962 0.14479 -0.08567 13 7 N 1S -0.07944 0.00030 0.05182 -0.07520 -0.00498 14 1PX 0.00302 0.41124 0.00426 -0.00679 0.08966 15 1PY 0.53898 0.00061 -0.02805 -0.18054 -0.02617 16 1PZ 0.10572 -0.00081 0.13425 -0.25195 -0.02763 17 8 C 1S -0.01232 0.04591 0.04301 -0.02238 -0.04944 18 1PX 0.23513 -0.11826 0.20836 -0.14464 0.01048 19 1PY 0.13305 -0.01002 -0.05959 0.31243 0.30242 20 1PZ -0.25219 0.36232 0.18258 -0.05640 -0.02615 21 9 H 1S 0.33866 0.00107 -0.00600 -0.15935 -0.02106 22 10 H 1S 0.21653 -0.19825 -0.05882 0.12054 0.11244 23 11 C 1S 0.03390 0.00704 0.00641 -0.00415 -0.01895 24 1PX 0.21807 -0.18092 0.22293 0.18270 0.48215 25 1PY -0.04497 0.12969 0.40805 -0.21476 -0.00119 26 1PZ -0.11700 0.31772 0.19370 0.29261 0.28178 27 12 H 1S 0.03495 -0.14162 -0.35237 -0.04053 -0.22393 28 13 H 1S 0.16089 -0.13545 0.15529 0.11279 0.32645 29 14 H 1S -0.08326 0.21122 0.03873 0.19650 0.10663 11 12 13 14 15 O O O O O Eigenvalues -- -0.49001 -0.47851 -0.44084 -0.36843 -0.28015 1 1 C 1S 0.01496 0.00799 0.01208 -0.03828 0.01003 2 1PX -0.12405 0.34854 0.16375 0.02703 0.09430 3 1PY 0.43779 0.01235 0.08273 -0.10395 -0.03843 4 1PZ -0.09795 0.35295 0.33311 0.01535 -0.07597 5 2 H 1S -0.21461 -0.09619 -0.17091 0.04766 0.13189 6 3 H 1S 0.11257 -0.25201 -0.11528 -0.05166 -0.10327 7 4 H 1S -0.15993 0.31608 0.25624 0.03658 -0.03497 8 5 C 1S -0.01216 0.03921 -0.00853 -0.03119 0.01596 9 1PX -0.14685 -0.09629 -0.13095 -0.20510 -0.39378 10 1PY -0.32520 -0.00660 -0.09581 0.09450 0.32643 11 1PZ 0.10432 -0.07524 -0.25955 -0.09441 0.39704 12 6 H 1S -0.17762 0.10089 0.15750 0.17990 -0.00259 13 7 N 1S -0.00337 -0.14621 0.00189 0.36322 -0.07607 14 1PX 0.20870 -0.00592 0.49410 0.00184 0.00069 15 1PY 0.01093 0.29980 -0.00372 -0.35268 -0.01018 16 1PZ 0.00570 0.08710 -0.00345 0.68727 -0.23311 17 8 C 1S 0.01476 0.03577 0.00815 -0.02918 0.01959 18 1PX -0.14245 0.10449 -0.13968 0.19812 0.39227 19 1PY 0.32031 -0.01893 0.09600 0.09253 0.33683 20 1PZ -0.11113 -0.06890 0.25830 -0.09599 0.39793 21 9 H 1S 0.00797 0.19601 -0.00171 -0.22509 -0.04754 22 10 H 1S 0.18456 0.09035 -0.15878 0.17656 -0.00353 23 11 C 1S -0.01483 0.00746 -0.01315 -0.03751 0.00919 24 1PX -0.14413 -0.31646 0.16936 -0.02718 -0.09294 25 1PY -0.43254 0.04073 -0.08707 -0.10233 -0.04181 26 1PZ 0.12633 0.34165 -0.33852 0.01476 -0.07697 27 12 H 1S 0.22117 -0.08118 0.14996 0.05144 0.13743 28 13 H 1S -0.12625 -0.25074 0.14458 -0.04958 -0.09360 29 14 H 1S 0.16350 0.28907 -0.26304 0.03036 -0.04847 16 17 18 19 20 V V V V V Eigenvalues -- -0.00531 0.10494 0.13487 0.17357 0.17599 1 1 C 1S -0.00409 -0.04531 0.00310 0.15458 -0.13614 2 1PX -0.03778 -0.02066 0.03034 0.21654 -0.17350 3 1PY 0.01381 -0.04933 0.03639 0.44602 -0.36009 4 1PZ 0.02093 0.02291 0.02187 -0.14638 0.13091 5 2 H 1S -0.09713 0.05101 0.06836 0.07830 -0.05137 6 3 H 1S 0.10717 0.06229 0.06531 0.09237 -0.05612 7 4 H 1S 0.00834 -0.06151 -0.06721 0.07706 -0.07496 8 5 C 1S 0.09365 0.23989 0.24298 -0.29010 0.29564 9 1PX 0.55544 0.27336 0.29069 0.20913 -0.11700 10 1PY -0.25696 0.15548 0.24940 0.37027 -0.27216 11 1PZ -0.29331 0.26281 0.27555 -0.10148 0.10218 12 6 H 1S -0.00752 -0.04602 -0.05919 0.03473 -0.07415 13 7 N 1S 0.00176 -0.33805 -0.01407 0.00679 -0.00048 14 1PX -0.12288 -0.02341 0.65609 -0.00760 0.07598 15 1PY -0.00069 0.08780 0.00025 0.05639 0.00423 16 1PZ 0.00410 0.54002 0.01835 0.07250 0.00701 17 8 C 1S -0.09332 0.25427 -0.22611 -0.22700 -0.35097 18 1PX 0.55752 -0.29260 0.27748 -0.18375 -0.15869 19 1PY 0.26129 0.17134 -0.23656 0.30347 0.33843 20 1PZ 0.28527 0.28284 -0.25585 -0.07764 -0.11960 21 9 H 1S -0.00077 0.25200 0.01280 -0.11105 -0.00817 22 10 H 1S 0.00692 -0.05012 0.05748 0.02331 0.08350 23 11 C 1S 0.00374 -0.04475 -0.00656 0.12338 0.16409 24 1PX -0.03775 0.01899 0.03114 -0.17769 -0.21545 25 1PY -0.01445 -0.04774 -0.03871 0.36313 0.44167 26 1PZ -0.02090 0.02329 -0.01935 -0.11786 -0.16017 27 12 H 1S 0.10212 0.04701 -0.05611 0.06712 0.06847 28 13 H 1S -0.10160 0.07276 -0.06843 0.07902 0.07236 29 14 H 1S -0.01856 -0.06467 0.06275 0.06021 0.08930 21 22 23 24 25 V V V V V Eigenvalues -- 0.20533 0.20856 0.20952 0.21312 0.21882 1 1 C 1S 0.00650 0.01462 -0.02165 0.00067 0.07933 2 1PX 0.28977 -0.28590 -0.25868 0.17224 -0.21505 3 1PY -0.10485 0.08611 0.25065 -0.17530 0.01414 4 1PZ 0.08162 -0.18515 0.32124 -0.29463 -0.26234 5 2 H 1S -0.11354 0.01685 0.46672 -0.36735 -0.14290 6 3 H 1S 0.30696 -0.30932 -0.26850 0.18350 -0.25971 7 4 H 1S -0.23223 0.31500 -0.16131 0.20555 0.25469 8 5 C 1S -0.19503 0.16697 -0.06830 0.09885 -0.18514 9 1PX 0.02874 -0.01070 0.04583 -0.07435 0.08739 10 1PY -0.13149 0.14114 -0.07737 0.11932 -0.07728 11 1PZ 0.16658 -0.18003 0.00494 -0.06813 0.16572 12 6 H 1S 0.34300 -0.33303 0.10471 -0.20388 0.29514 13 7 N 1S -0.03433 0.00273 -0.00783 0.00240 -0.11562 14 1PX 0.00053 0.01648 -0.00035 0.03109 0.00114 15 1PY -0.09873 0.01241 -0.04865 0.00282 -0.23721 16 1PZ -0.05842 0.00773 -0.03090 -0.00082 -0.00874 17 8 C 1S -0.19742 -0.11657 -0.11439 -0.09702 -0.18068 18 1PX -0.02288 0.01340 -0.03546 -0.07261 -0.08117 19 1PY -0.13468 -0.09321 -0.11161 -0.12902 -0.07832 20 1PZ 0.16973 0.15397 0.07203 0.06540 0.15868 21 9 H 1S 0.13387 -0.01612 0.06111 -0.00433 0.32882 22 10 H 1S 0.34836 0.24717 0.20305 0.20507 0.28692 23 11 C 1S 0.00555 -0.00491 -0.02346 -0.01188 0.07263 24 1PX -0.30473 -0.35150 0.10090 0.19478 0.20958 25 1PY -0.10782 -0.17299 0.16969 0.20647 0.02178 26 1PZ 0.10343 0.05133 0.32159 0.34644 -0.23273 27 12 H 1S -0.13756 -0.21923 0.35695 0.43063 -0.08810 28 13 H 1S 0.32868 0.37531 -0.06651 -0.16432 -0.26913 29 14 H 1S -0.23132 -0.19200 -0.26797 -0.27268 0.22026 26 27 28 29 V V V V Eigenvalues -- 0.22510 0.23846 0.25225 0.25290 1 1 C 1S -0.12224 -0.30202 -0.43464 0.34153 2 1PX 0.18482 0.08094 -0.00097 0.03448 3 1PY 0.06477 0.09829 0.09242 -0.04712 4 1PZ 0.21947 -0.02306 -0.11273 0.09865 5 2 H 1S 0.20727 0.19678 0.23933 -0.16333 6 3 H 1S 0.24034 0.23189 0.22583 -0.15433 7 4 H 1S -0.15951 0.19279 0.36845 -0.29079 8 5 C 1S 0.13797 0.01069 -0.00006 -0.00861 9 1PX -0.12914 -0.12825 -0.00761 -0.05150 10 1PY 0.10592 -0.00161 -0.13521 0.15296 11 1PZ -0.25781 -0.12722 0.11219 -0.18139 12 6 H 1S -0.35306 -0.13095 0.10958 -0.17282 13 7 N 1S -0.00174 -0.09662 0.00125 -0.07293 14 1PX -0.08218 -0.00363 0.02200 -0.00131 15 1PY -0.00395 -0.42946 0.00616 -0.36316 16 1PZ -0.00064 -0.06872 0.00068 -0.00588 17 8 C 1S -0.15240 0.01222 0.00153 -0.00607 18 1PX -0.13266 0.12276 -0.01136 0.04746 19 1PY -0.11408 -0.00052 0.13606 0.15411 20 1PZ 0.27481 -0.12184 -0.11214 -0.18279 21 9 H 1S 0.00508 0.49597 -0.00656 0.38754 22 10 H 1S 0.37949 -0.12701 -0.11038 -0.17522 23 11 C 1S 0.13327 -0.29222 0.43755 0.34426 24 1PX 0.18876 -0.07703 0.00176 -0.03165 25 1PY -0.07396 0.09323 -0.09148 -0.04538 26 1PZ -0.23335 -0.02702 0.11272 0.10104 27 12 H 1S -0.20428 0.18482 -0.24724 -0.16858 28 13 H 1S -0.27000 0.22293 -0.22364 -0.15222 29 14 H 1S 0.16188 0.19283 -0.36773 -0.29210 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07352 2 1PX -0.01959 1.13961 3 1PY -0.04509 -0.05159 1.06134 4 1PZ 0.01764 0.02730 0.02328 1.17818 5 2 H 1S 0.49872 0.22412 -0.61470 -0.52712 0.84504 6 3 H 1S 0.49722 -0.83665 0.06653 -0.00217 0.02725 7 4 H 1S 0.49318 0.26128 -0.19410 0.77989 0.02724 8 5 C 1S 0.26114 0.23781 0.45879 -0.14760 0.00568 9 1PX -0.16131 0.04062 -0.28549 0.06651 0.02078 10 1PY -0.36889 -0.29008 -0.46509 0.21836 -0.01123 11 1PZ 0.13756 0.07782 0.23355 0.04987 -0.01449 12 6 H 1S -0.02365 -0.01369 -0.05251 0.03046 0.01320 13 7 N 1S -0.02229 -0.02792 -0.02630 -0.01849 0.01811 14 1PX 0.01284 0.00941 0.03032 0.02168 -0.05457 15 1PY 0.02116 0.01279 0.02022 -0.00447 -0.01160 16 1PZ -0.00812 0.02312 0.00699 0.01928 -0.03016 17 8 C 1S 0.00372 -0.00723 0.01745 0.00717 -0.01506 18 1PX 0.00069 0.05626 -0.02772 -0.03625 0.09122 19 1PY 0.01452 0.03684 0.00492 -0.01583 0.04513 20 1PZ 0.01310 0.04408 0.00503 -0.01577 0.04892 21 9 H 1S 0.03449 0.03367 0.04611 0.00314 -0.01394 22 10 H 1S 0.00171 0.00325 0.00221 -0.00270 0.00570 23 11 C 1S -0.00863 -0.00534 0.00338 -0.00245 0.00186 24 1PX 0.00535 -0.00601 -0.00020 0.00347 -0.01548 25 1PY 0.00358 0.00007 -0.00957 -0.00214 -0.00034 26 1PZ -0.00198 -0.00375 -0.00203 -0.00771 -0.00578 27 12 H 1S 0.00232 0.01730 -0.00127 -0.00707 0.02862 28 13 H 1S 0.00447 -0.00529 0.00237 0.00653 -0.01480 29 14 H 1S -0.00235 -0.00029 -0.00120 0.00152 -0.00155 6 7 8 9 10 6 3 H 1S 0.83843 7 4 H 1S 0.03076 0.82171 8 5 C 1S -0.01493 0.02043 1.13847 9 1PX -0.06072 0.01850 -0.08034 0.84559 10 1PY 0.00484 -0.00257 0.04032 -0.07354 1.04024 11 1PZ 0.00071 0.01985 -0.05300 -0.08085 0.03816 12 6 H 1S -0.00430 0.06302 0.62240 -0.22320 0.42544 13 7 N 1S 0.02247 -0.01354 0.11555 0.17868 0.10101 14 1PX -0.01680 0.03452 -0.32225 -0.22835 -0.32420 15 1PY -0.01664 0.00167 -0.14558 -0.16618 -0.02936 16 1PZ -0.03329 0.04390 -0.26198 -0.34977 -0.24644 17 8 C 1S 0.01485 0.00358 0.02144 0.10858 -0.04408 18 1PX -0.08875 -0.01646 -0.11081 -0.57080 0.28920 19 1PY -0.05158 -0.00485 -0.04621 -0.29532 0.16459 20 1PZ -0.05525 -0.00198 -0.04506 -0.33018 0.16688 21 9 H 1S -0.01014 0.01556 -0.00335 -0.00323 -0.02609 22 10 H 1S -0.00357 0.00098 0.00072 -0.01120 0.01029 23 11 C 1S 0.00439 -0.00191 0.00381 -0.00023 0.01417 24 1PX 0.00592 -0.00191 0.00753 0.05619 -0.03599 25 1PY 0.00205 -0.00143 0.01772 0.02871 0.00416 26 1PZ 0.00580 0.00202 0.00766 0.03634 -0.01549 27 12 H 1S -0.01631 0.00140 -0.01592 -0.09512 0.04656 28 13 H 1S 0.01080 0.00368 0.01415 0.08295 -0.04801 29 14 H 1S 0.00524 0.01027 0.00502 0.02549 -0.00945 11 12 13 14 15 11 1PZ 1.05562 12 6 H 1S -0.58887 0.87150 13 7 N 1S 0.18687 0.01092 1.71239 14 1PX -0.47751 0.04389 0.00207 1.07916 15 1PY -0.16370 -0.00997 -0.13986 -0.00114 1.20835 16 1PZ -0.27303 0.08384 0.34393 0.00145 -0.18525 17 8 C 1S -0.04455 0.00095 0.11354 0.32092 -0.14363 18 1PX 0.33548 0.01126 -0.18004 -0.23549 0.16669 19 1PY 0.17323 0.01087 0.09813 0.32282 -0.02936 20 1PZ 0.19241 0.01527 0.18331 0.47517 -0.16162 21 9 H 1S -0.05053 -0.01116 0.41094 0.00005 0.86473 22 10 H 1S 0.01473 0.00878 0.01008 -0.04433 -0.00917 23 11 C 1S 0.01284 0.00172 -0.02197 -0.01349 0.02073 24 1PX -0.04443 -0.00345 0.02731 0.01048 -0.01253 25 1PY 0.00391 0.00218 -0.02622 -0.03112 0.02004 26 1PZ -0.01567 -0.00312 -0.01848 -0.02194 -0.00444 27 12 H 1S 0.05300 0.00599 0.01492 0.05078 -0.00971 28 13 H 1S -0.05331 -0.00326 0.02515 0.02319 -0.01850 29 14 H 1S -0.00800 0.00041 -0.01327 -0.03632 0.00208 16 17 18 19 20 16 1PZ 1.38691 17 8 C 1S -0.25797 1.13937 18 1PX 0.34080 0.08325 0.83749 19 1PY -0.24863 0.04290 0.07443 1.04488 20 1PZ -0.27910 -0.05121 0.08456 0.04269 1.05863 21 9 H 1S -0.15827 -0.00344 0.00410 -0.02586 -0.04956 22 10 H 1S 0.08332 0.62405 0.21220 0.42367 -0.59244 23 11 C 1S -0.00766 0.26191 0.16385 -0.36709 0.13928 24 1PX -0.02323 -0.24116 0.03921 0.29190 -0.08093 25 1PY 0.00785 0.45772 0.28826 -0.45837 0.23525 26 1PZ 0.01975 -0.15050 -0.07009 0.22079 0.04742 27 12 H 1S -0.02820 0.00822 -0.02488 -0.01121 -0.01211 28 13 H 1S -0.03538 -0.01622 0.06156 0.00434 -0.00238 29 14 H 1S 0.04427 0.01929 -0.01481 -0.00199 0.02077 21 22 23 24 25 21 9 H 1S 0.79528 22 10 H 1S -0.01021 0.87107 23 11 C 1S 0.03359 -0.02380 1.07329 24 1PX -0.03258 0.01453 0.02072 1.13646 25 1PY 0.04516 -0.05256 -0.04452 0.05111 1.06208 26 1PZ 0.00298 0.03107 0.01831 -0.02541 0.02552 27 12 H 1S -0.01210 0.01672 0.49772 -0.28225 -0.63198 28 13 H 1S -0.01189 -0.00606 0.49802 0.83491 0.04404 29 14 H 1S 0.01573 0.06176 0.49312 -0.19956 -0.15264 26 27 28 29 26 1PZ 1.18014 27 12 H 1S -0.47589 0.84398 28 13 H 1S -0.07643 0.02765 0.83938 29 14 H 1S 0.80673 0.02828 0.02930 0.82190 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07352 2 1PX 0.00000 1.13961 3 1PY 0.00000 0.00000 1.06134 4 1PZ 0.00000 0.00000 0.00000 1.17818 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84504 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PZ 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.83843 7 4 H 1S 0.00000 0.82171 8 5 C 1S 0.00000 0.00000 1.13847 9 1PX 0.00000 0.00000 0.00000 0.84559 10 1PY 0.00000 0.00000 0.00000 0.00000 1.04024 11 1PZ 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PZ 1.05562 12 6 H 1S 0.00000 0.87150 13 7 N 1S 0.00000 0.00000 1.71239 14 1PX 0.00000 0.00000 0.00000 1.07916 15 1PY 0.00000 0.00000 0.00000 0.00000 1.20835 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.38691 17 8 C 1S 0.00000 1.13937 18 1PX 0.00000 0.00000 0.83749 19 1PY 0.00000 0.00000 0.00000 1.04488 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05863 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.79528 22 10 H 1S 0.00000 0.87107 23 11 C 1S 0.00000 0.00000 1.07329 24 1PX 0.00000 0.00000 0.00000 1.13646 25 1PY 0.00000 0.00000 0.00000 0.00000 1.06208 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.18014 27 12 H 1S 0.00000 0.84398 28 13 H 1S 0.00000 0.00000 0.83938 29 14 H 1S 0.00000 0.00000 0.00000 0.82190 Gross orbital populations: 1 1 1 C 1S 1.07352 2 1PX 1.13961 3 1PY 1.06134 4 1PZ 1.17818 5 2 H 1S 0.84504 6 3 H 1S 0.83843 7 4 H 1S 0.82171 8 5 C 1S 1.13847 9 1PX 0.84559 10 1PY 1.04024 11 1PZ 1.05562 12 6 H 1S 0.87150 13 7 N 1S 1.71239 14 1PX 1.07916 15 1PY 1.20835 16 1PZ 1.38691 17 8 C 1S 1.13937 18 1PX 0.83749 19 1PY 1.04488 20 1PZ 1.05863 21 9 H 1S 0.79528 22 10 H 1S 0.87107 23 11 C 1S 1.07329 24 1PX 1.13646 25 1PY 1.06208 26 1PZ 1.18014 27 12 H 1S 0.84398 28 13 H 1S 0.83938 29 14 H 1S 0.82190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.452650 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845037 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.838430 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.821712 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079914 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871501 7 N 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 5.386807 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.080374 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.795275 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871069 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.451965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843977 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.839384 0.000000 14 H 0.000000 0.821904 Mulliken charges: 1 1 C -0.452650 2 H 0.154963 3 H 0.161570 4 H 0.178288 5 C -0.079914 6 H 0.128499 7 N -0.386807 8 C -0.080374 9 H 0.204725 10 H 0.128931 11 C -0.451965 12 H 0.156023 13 H 0.160616 14 H 0.178096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042171 5 C 0.048585 7 N -0.182082 8 C 0.048556 11 C 0.042770 APT charges: 1 1 C -0.452650 2 H 0.154963 3 H 0.161570 4 H 0.178288 5 C -0.079914 6 H 0.128499 7 N -0.386807 8 C -0.080374 9 H 0.204725 10 H 0.128931 11 C -0.451965 12 H 0.156023 13 H 0.160616 14 H 0.178096 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042171 5 C 0.048585 7 N -0.182082 8 C 0.048556 11 C 0.042770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0157 Y= -0.4947 Z= -1.8902 Tot= 1.9539 N-N= 1.156439344308D+02 E-N=-1.943050407864D+02 KE=-1.826080038308D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.080946 -0.978807 2 O -0.956732 -0.975810 3 O -0.951004 -0.937341 4 O -0.738181 -0.735050 5 O -0.733705 -0.742229 6 O -0.624209 -0.606630 7 O -0.552026 -0.537478 8 O -0.531786 -0.523208 9 O -0.509119 -0.479028 10 O -0.508060 -0.497828 11 O -0.490007 -0.465525 12 O -0.478505 -0.488346 13 O -0.440842 -0.445507 14 O -0.368429 -0.400654 15 O -0.280151 -0.316960 16 V -0.005311 -0.270160 17 V 0.104945 -0.214322 18 V 0.134874 -0.186474 19 V 0.173570 -0.161244 20 V 0.175987 -0.169683 21 V 0.205327 -0.229939 22 V 0.208561 -0.224720 23 V 0.209521 -0.220476 24 V 0.213121 -0.218725 25 V 0.218823 -0.214199 26 V 0.225097 -0.206760 27 V 0.238465 -0.206100 28 V 0.252253 -0.224797 29 V 0.252900 -0.198495 Total kinetic energy from orbitals=-1.826080038308D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.308 -0.082 21.611 -0.168 1.762 18.870 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004601 -0.000000745 0.000005022 2 1 -0.000001694 0.000000688 -0.000002212 3 1 -0.000001384 0.000000923 -0.000001373 4 1 -0.000001079 -0.000001441 -0.000001780 5 6 -0.111669839 0.026564699 -0.040975927 6 1 -0.000000420 -0.000000091 -0.000000790 7 7 -0.001404498 -0.053611023 0.083262330 8 6 0.113074358 0.027051113 -0.042284804 9 1 0.000000180 -0.000002161 -0.000000503 10 1 -0.000000226 -0.000000911 -0.000000104 11 6 0.000004323 -0.000003559 -0.000003268 12 1 -0.000002424 0.000001456 0.000001535 13 1 -0.000001182 -0.000000796 0.000001715 14 1 -0.000000714 0.000001848 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.113074358 RMS 0.030848775 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.128080451 RMS 0.028528459 Search for a saddle point. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12126 0.00005 0.00009 0.00834 0.01414 Eigenvalues --- 0.01981 0.02461 0.04435 0.04470 0.04472 Eigenvalues --- 0.04632 0.06783 0.06972 0.08945 0.09566 Eigenvalues --- 0.10721 0.10814 0.11497 0.11580 0.12424 Eigenvalues --- 0.12649 0.13785 0.14323 0.19943 0.23952 Eigenvalues --- 0.25866 0.25883 0.26097 0.26135 0.27167 Eigenvalues --- 0.27430 0.28119 0.28280 0.29820 0.47620 Eigenvalues --- 0.48169 Eigenvectors required to have negative eigenvalues: A10 D13 D10 D7 D12 1 0.89282 -0.18386 0.17651 -0.15768 0.15032 A12 A11 D17 D16 D6 1 -0.09931 -0.09788 -0.07083 -0.06985 0.06969 RFO step: Lambda0=7.692154057D-02 Lambda=-9.68978771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.424 Iteration 1 RMS(Cart)= 0.07810644 RMS(Int)= 0.00486266 Iteration 2 RMS(Cart)= 0.01088001 RMS(Int)= 0.00141443 Iteration 3 RMS(Cart)= 0.00003714 RMS(Int)= 0.00141426 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00141426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08120 0.00000 0.00000 0.00118 0.00118 2.08238 R2 2.08165 0.00000 0.00000 0.00163 0.00163 2.08328 R3 2.08578 0.00000 0.00000 0.00016 0.00016 2.08594 R4 2.76537 0.00000 0.00000 -0.00165 -0.00165 2.76372 R5 2.01175 0.00000 0.00000 0.00404 0.00404 2.01579 R6 3.00466 -0.11226 0.00000 -0.15721 -0.15721 2.84745 R7 3.02356 -0.11437 0.00000 -0.16138 -0.16138 2.86218 R8 1.91970 0.00000 0.00000 0.00704 0.00704 1.92674 R9 2.00986 0.00000 0.00000 0.00399 0.00399 2.01386 R10 2.76357 0.00000 0.00000 -0.00184 -0.00184 2.76173 R11 2.08215 0.00000 0.00000 0.00140 0.00140 2.08355 R12 2.08089 0.00000 0.00000 0.00144 0.00144 2.08233 R13 2.08610 0.00000 0.00000 0.00026 0.00026 2.08637 A1 1.87311 0.00000 0.00000 -0.00301 -0.00300 1.87011 A2 1.86973 0.00000 0.00000 -0.00002 -0.00004 1.86969 A3 1.95490 0.00000 0.00000 0.00600 0.00599 1.96089 A4 1.86827 0.00000 0.00000 0.00124 0.00124 1.86951 A5 1.94057 0.00000 0.00000 -0.00703 -0.00702 1.93355 A6 1.95257 0.00000 0.00000 0.00265 0.00264 1.95521 A7 2.18664 0.00000 0.00000 -0.00728 -0.00821 2.17843 A8 2.02531 0.00000 0.00000 0.00595 0.00504 2.03035 A9 2.06350 0.00000 0.00000 0.01051 0.00962 2.07311 A10 1.52036 -0.12808 0.00000 0.19382 0.19022 1.71058 A11 1.91569 0.02278 0.00000 0.01604 0.01053 1.92622 A12 1.91147 0.02308 0.00000 0.01618 0.01072 1.92219 A13 2.05912 0.00000 0.00000 0.01001 0.00907 2.06818 A14 2.02249 0.00000 0.00000 0.00580 0.00485 2.02734 A15 2.19489 0.00000 0.00000 -0.00706 -0.00803 2.18686 A16 1.95467 0.00000 0.00000 0.00512 0.00512 1.95979 A17 1.94226 0.00000 0.00000 -0.00603 -0.00603 1.93623 A18 1.95184 0.00000 0.00000 0.00228 0.00227 1.95411 A19 1.87266 0.00000 0.00000 -0.00318 -0.00317 1.86949 A20 1.86627 0.00000 0.00000 -0.00008 -0.00010 1.86617 A21 1.87143 0.00000 0.00000 0.00178 0.00179 1.87321 D1 1.30091 0.00000 0.00000 -0.04293 -0.04278 1.25813 D2 -1.97698 0.00000 0.00000 0.03840 0.03823 -1.93875 D3 -0.79472 0.00000 0.00000 -0.03832 -0.03816 -0.83288 D4 2.21057 0.00000 0.00000 0.04300 0.04285 2.25342 D5 -2.88261 0.00000 0.00000 -0.03689 -0.03672 -2.91933 D6 0.12268 0.00000 0.00000 0.04444 0.04429 0.16697 D7 1.72759 0.01013 0.00000 -0.06843 -0.07059 1.65700 D8 -2.64071 -0.01013 0.00000 0.02047 0.02207 -2.61864 D9 -1.54023 0.01013 0.00000 0.00545 0.00385 -1.53639 D10 0.37466 -0.01013 0.00000 0.09435 0.09650 0.47116 D11 1.52532 -0.01000 0.00000 -0.01163 -0.00998 1.51534 D12 -1.73305 -0.00999 0.00000 0.06394 0.06613 -1.66692 D13 -0.39375 0.01000 0.00000 -0.09944 -0.10164 -0.49538 D14 2.63107 0.01000 0.00000 -0.02388 -0.02552 2.60555 D15 1.87592 0.00000 0.00000 -0.04017 -0.04000 1.83592 D16 -2.31119 0.00000 0.00000 -0.04490 -0.04474 -2.35593 D17 -0.21863 0.00000 0.00000 -0.04522 -0.04507 -0.26369 D18 -1.39281 0.00000 0.00000 0.04350 0.04335 -1.34946 D19 0.70327 0.00000 0.00000 0.03877 0.03861 0.74187 D20 2.79583 0.00000 0.00000 0.03845 0.03828 2.83412 Item Value Threshold Converged? Maximum Force 0.128080 0.000450 NO RMS Force 0.028528 0.000300 NO Maximum Displacement 0.243460 0.001800 NO RMS Displacement 0.073537 0.001200 NO Predicted change in Energy=-7.373617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702884 -0.819250 -0.080062 2 1 0 1.480722 -1.632964 0.629023 3 1 0 2.799933 -0.755061 -0.167853 4 1 0 1.315895 -1.132041 -1.065376 5 6 0 1.140775 0.461017 0.348712 6 1 0 1.508006 1.045611 1.161893 7 7 0 0.004137 1.002662 -0.479018 8 6 0 -1.139665 0.460944 0.353010 9 1 0 0.002796 2.021992 -0.456051 10 1 0 -1.488688 1.040691 1.176274 11 6 0 -1.710045 -0.810855 -0.086326 12 1 0 -1.404604 -1.651202 0.558791 13 1 0 -2.811272 -0.774499 -0.071775 14 1 0 -1.403090 -1.067545 -1.115322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101947 0.000000 3 H 1.102426 1.773709 0.000000 4 H 1.103831 1.774565 1.774832 0.000000 5 C 1.462497 2.139835 2.120964 2.137323 0.000000 6 H 2.249030 2.731201 2.584515 3.120866 1.066711 7 N 2.522751 3.217854 3.317060 2.573225 1.506806 8 C 3.147464 3.365570 4.155766 3.252568 2.280444 9 H 3.332315 4.089053 3.952094 3.470365 2.092674 10 H 3.901781 4.033027 4.839800 4.196600 2.816906 11 C 3.412945 3.371733 4.511060 3.196563 3.151840 12 H 3.279750 2.886238 4.359955 3.210696 3.314296 13 H 4.514386 4.432752 5.612061 4.260116 4.161969 14 H 3.283365 3.417427 4.319808 2.720208 3.309252 6 7 8 9 10 6 H 0.000000 7 N 2.226220 0.000000 8 C 2.829539 1.514599 0.000000 9 H 2.415930 1.019589 2.096824 0.000000 10 H 2.996733 2.229342 1.065687 2.419083 0.000000 11 C 3.919231 2.526157 1.461445 3.330998 2.251972 12 H 4.014951 3.178772 2.138620 4.062392 2.763085 13 H 4.846741 3.354203 2.121563 3.985851 2.569390 14 H 4.257419 2.582814 2.135806 3.457802 3.115028 11 12 13 14 11 C 0.000000 12 H 1.102566 0.000000 13 H 1.101923 1.773396 0.000000 14 H 1.104058 1.772939 1.777033 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.703179 -0.819871 0.041319 2 1 0 -1.481901 -1.585899 -0.719290 3 1 0 -2.800126 -0.761322 0.134173 4 1 0 -1.315306 -1.196006 1.003879 5 6 0 -1.141182 0.485421 -0.304032 6 1 0 -1.509065 1.121613 -1.077204 7 7 0 -0.003609 0.972017 0.555977 8 6 0 1.139253 0.485228 -0.310576 9 1 0 -0.002048 1.990688 0.599199 10 1 0 1.487613 1.117112 -1.094831 11 6 0 1.709757 -0.812497 0.044747 12 1 0 1.403488 -1.609160 -0.653236 13 1 0 2.810978 -0.775466 0.031499 14 1 0 1.403742 -1.135362 1.055221 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0429499 3.5633051 2.8103626 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.1441046192 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 -0.025777 -0.000318 0.000098 Ang= -2.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.111631003816 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 1.0061 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 0.002043337 -0.002851974 0.001187638 2 1 0.000084928 0.000202510 -0.000048212 3 1 -0.000069862 -0.000208566 -0.000004388 4 1 0.000186152 0.000072208 -0.000002039 5 6 -0.080691570 0.013419738 -0.017098329 6 1 0.001149890 -0.002043064 0.003644560 7 7 -0.001289910 -0.018832109 0.028150116 8 6 0.082130956 0.013989789 -0.018683265 9 1 -0.000047933 0.001280790 -0.002104710 10 1 -0.000986169 -0.002281662 0.003895957 11 6 -0.002311128 -0.002807689 0.001094002 12 1 -0.000075243 0.000228186 -0.000038914 13 1 0.000064647 -0.000244252 -0.000023585 14 1 -0.000188095 0.000076094 0.000031169 ------------------------------------------------------------------- Cartesian Forces: Max 0.082130956 RMS 0.019208901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101673337 RMS 0.019952082 Search for a saddle point. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11027 0.00005 0.00009 0.00834 0.01390 Eigenvalues --- 0.01980 0.02332 0.04435 0.04469 0.04472 Eigenvalues --- 0.04631 0.06771 0.06918 0.09031 0.09467 Eigenvalues --- 0.10720 0.10813 0.11497 0.11577 0.12423 Eigenvalues --- 0.12650 0.13777 0.14393 0.19937 0.25730 Eigenvalues --- 0.25874 0.25897 0.26097 0.26140 0.27167 Eigenvalues --- 0.27445 0.28121 0.28280 0.31540 0.47620 Eigenvalues --- 0.48478 Eigenvectors required to have negative eigenvalues: A10 D13 D10 D7 D12 1 -0.86856 0.19970 -0.18952 0.17220 -0.16216 A12 A11 D17 D16 D6 1 0.12483 0.12424 0.07566 0.07466 -0.07422 RFO step: Lambda0=6.341075383D-02 Lambda=-5.01740577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.05922345 RMS(Int)= 0.00582615 Iteration 2 RMS(Cart)= 0.01061241 RMS(Int)= 0.00308056 Iteration 3 RMS(Cart)= 0.00008889 RMS(Int)= 0.00307988 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00307988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08238 -0.00020 0.00000 0.00104 0.00104 2.08342 R2 2.08328 -0.00008 0.00000 0.00198 0.00198 2.08527 R3 2.08594 -0.00008 0.00000 -0.00016 -0.00016 2.08578 R4 2.76372 0.00297 0.00000 -0.00056 -0.00056 2.76315 R5 2.01579 0.00205 0.00000 0.00864 0.00864 2.02443 R6 2.84745 -0.06816 0.00000 -0.12458 -0.12458 2.72287 R7 2.86218 -0.07013 0.00000 -0.12512 -0.12512 2.73706 R8 1.92674 0.00123 0.00000 0.00524 0.00524 1.93198 R9 2.01386 0.00209 0.00000 0.00848 0.00848 2.02234 R10 2.76173 0.00305 0.00000 -0.00107 -0.00107 2.76066 R11 2.08355 -0.00022 0.00000 0.00140 0.00140 2.08495 R12 2.08233 -0.00007 0.00000 0.00166 0.00166 2.08399 R13 2.08637 -0.00010 0.00000 -0.00005 -0.00005 2.08632 A1 1.87011 -0.00012 0.00000 -0.00490 -0.00489 1.86522 A2 1.86969 0.00010 0.00000 0.00158 0.00154 1.87123 A3 1.96089 -0.00014 0.00000 0.00721 0.00720 1.96809 A4 1.86951 -0.00017 0.00000 0.00127 0.00128 1.87079 A5 1.93355 0.00026 0.00000 -0.00862 -0.00862 1.92493 A6 1.95521 0.00006 0.00000 0.00318 0.00316 1.95837 A7 2.17843 -0.00397 0.00000 -0.02329 -0.02650 2.15193 A8 2.03035 0.00212 0.00000 0.00939 0.00602 2.03638 A9 2.07311 0.00192 0.00000 0.02109 0.01758 2.09069 A10 1.71058 -0.10167 0.00000 0.23090 0.22248 1.93306 A11 1.92622 0.02270 0.00000 0.02420 0.01236 1.93858 A12 1.92219 0.02308 0.00000 0.02522 0.01351 1.93570 A13 2.06818 0.00196 0.00000 0.01984 0.01603 2.08421 A14 2.02734 0.00222 0.00000 0.00896 0.00532 2.03266 A15 2.18686 -0.00413 0.00000 -0.02290 -0.02635 2.16051 A16 1.95979 -0.00018 0.00000 0.00573 0.00572 1.96550 A17 1.93623 0.00033 0.00000 -0.00698 -0.00697 1.92926 A18 1.95411 0.00004 0.00000 0.00260 0.00259 1.95670 A19 1.86949 -0.00013 0.00000 -0.00493 -0.00493 1.86456 A20 1.86617 0.00011 0.00000 0.00120 0.00118 1.86736 A21 1.87321 -0.00018 0.00000 0.00222 0.00222 1.87544 D1 1.25813 -0.00067 0.00000 -0.08034 -0.07948 1.17865 D2 -1.93875 0.00067 0.00000 0.07523 0.07435 -1.86441 D3 -0.83288 -0.00060 0.00000 -0.07300 -0.07212 -0.90500 D4 2.25342 0.00073 0.00000 0.08258 0.08171 2.33513 D5 -2.91933 -0.00060 0.00000 -0.07086 -0.06998 -2.98930 D6 0.16697 0.00073 0.00000 0.08471 0.08385 0.25082 D7 1.65700 0.00771 0.00000 -0.11311 -0.11720 1.53980 D8 -2.61864 -0.00741 0.00000 0.03274 0.03442 -2.58422 D9 -1.53639 0.00876 0.00000 0.03115 0.02948 -1.50691 D10 0.47116 -0.00635 0.00000 0.17700 0.18110 0.65226 D11 1.51534 -0.00903 0.00000 -0.05053 -0.04873 1.46661 D12 -1.66692 -0.00794 0.00000 0.09887 0.10308 -1.56383 D13 -0.49538 0.00603 0.00000 -0.19462 -0.19883 -0.69422 D14 2.60555 0.00713 0.00000 -0.04522 -0.04702 2.55853 D15 1.83592 -0.00070 0.00000 -0.08004 -0.07914 1.75678 D16 -2.35593 -0.00075 0.00000 -0.08728 -0.08640 -2.44233 D17 -0.26369 -0.00074 0.00000 -0.08749 -0.08661 -0.35030 D18 -1.34946 0.00066 0.00000 0.08204 0.08116 -1.26829 D19 0.74187 0.00060 0.00000 0.07480 0.07391 0.81579 D20 2.83412 0.00062 0.00000 0.07459 0.07370 2.90781 Item Value Threshold Converged? Maximum Force 0.101673 0.000450 NO RMS Force 0.019952 0.000300 NO Maximum Displacement 0.246675 0.001800 NO RMS Displacement 0.066723 0.001200 NO Predicted change in Energy= 6.355882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707881 -0.812252 -0.088092 2 1 0 1.526664 -1.598752 0.662959 3 1 0 2.799581 -0.760156 -0.240191 4 1 0 1.262481 -1.157888 -1.036994 5 6 0 1.190308 0.492179 0.322520 6 1 0 1.595413 1.055145 1.138978 7 7 0 0.003125 0.957460 -0.348483 8 6 0 -1.187316 0.487853 0.329861 9 1 0 0.000516 1.976848 -0.426355 10 1 0 -1.563863 1.034138 1.169540 11 6 0 -1.717527 -0.802456 -0.103892 12 1 0 -1.440261 -1.625484 0.576572 13 1 0 -2.819402 -0.775545 -0.140126 14 1 0 -1.359815 -1.081587 -1.110377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102497 0.000000 3 H 1.103475 1.771790 0.000000 4 H 1.103749 1.775950 1.776447 0.000000 5 C 1.462198 2.145001 2.115359 2.139207 0.000000 6 H 2.237302 2.697126 2.578264 3.121412 1.071281 7 N 2.471006 3.142993 3.283610 2.556310 1.440880 8 C 3.201113 3.439559 4.216377 3.252424 2.377640 9 H 3.287643 4.037407 3.919263 3.433949 2.044667 10 H 3.961704 4.091466 4.924072 4.202617 2.932000 11 C 3.425458 3.427379 4.519361 3.142842 3.211450 12 H 3.318723 2.968303 4.403652 3.182304 3.386581 13 H 4.527731 4.495655 5.619895 4.196705 4.230715 14 H 3.244744 3.426944 4.261586 2.624431 3.321605 6 7 8 9 10 6 H 0.000000 7 N 2.181161 0.000000 8 C 2.952977 1.448390 0.000000 9 H 2.417334 1.022362 2.049369 0.000000 10 H 3.159494 2.183055 1.070176 2.425462 0.000000 11 C 3.996370 2.473413 1.460877 3.283319 2.240161 12 H 4.088690 3.100111 2.142671 4.007306 2.727724 13 H 4.947537 3.318641 2.116782 3.950890 2.562529 14 H 4.284692 2.568229 2.137097 3.416491 3.117042 11 12 13 14 11 C 0.000000 12 H 1.103306 0.000000 13 H 1.102800 1.771464 0.000000 14 H 1.104030 1.774286 1.779170 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.707143 -0.820933 0.022508 2 1 0 -1.527300 -1.516433 -0.813815 3 1 0 -2.798451 -0.787984 0.182567 4 1 0 -1.258647 -1.271903 0.924583 5 6 0 -1.192090 0.522500 -0.238128 6 1 0 -1.600129 1.174336 -0.983955 7 7 0 -0.003445 0.909838 0.478270 8 6 0 1.185506 0.522230 -0.252474 9 1 0 -0.001649 1.913704 0.671852 10 1 0 1.559065 1.161191 -1.025429 11 6 0 1.718284 -0.808405 0.029873 12 1 0 1.439889 -1.548857 -0.739224 13 1 0 2.820232 -0.784322 0.065899 14 1 0 1.363771 -1.200947 0.998952 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4606421 3.5241470 2.7666363 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.5079376545 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.017952 -0.000551 -0.000678 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.122107129157 A.U. after 18 cycles NFock= 17 Conv=0.91D-08 -V/T= 1.0066 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005051033 -0.005148226 0.001402602 2 1 -0.000003939 0.000353270 -0.000181674 3 1 -0.000220407 -0.000539265 -0.000124800 4 1 0.000259055 0.000074759 0.000013829 5 6 -0.045391226 -0.001359730 0.010150983 6 1 0.004060589 -0.001928757 0.004529544 7 7 0.001580582 0.017299730 -0.026992290 8 6 0.043623252 -0.002346432 0.007973573 9 1 -0.000408337 0.001663489 -0.003030497 10 1 -0.002085757 -0.003460864 0.006092480 11 6 -0.006312481 -0.004670996 0.000450583 12 1 0.000069976 0.000608690 -0.000152114 13 1 0.000156310 -0.000691402 -0.000240296 14 1 -0.000378648 0.000145735 0.000108078 ------------------------------------------------------------------- Cartesian Forces: Max 0.045391226 RMS 0.011330061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081689142 RMS 0.012963812 Search for a saddle point. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07830 0.00005 0.00008 0.00738 0.01034 Eigenvalues --- 0.01843 0.01995 0.04434 0.04469 0.04471 Eigenvalues --- 0.04629 0.06341 0.06700 0.09022 0.09056 Eigenvalues --- 0.10718 0.10809 0.11495 0.11568 0.12419 Eigenvalues --- 0.12649 0.13726 0.14403 0.19837 0.25860 Eigenvalues --- 0.25881 0.26096 0.26128 0.26602 0.27166 Eigenvalues --- 0.27457 0.28121 0.28280 0.34094 0.47614 Eigenvalues --- 0.49058 Eigenvectors required to have negative eigenvalues: A10 D13 D7 D10 D12 1 0.81868 -0.22899 -0.20619 0.18916 0.16938 A11 A12 R7 D14 D17 1 -0.16195 -0.15867 0.12026 -0.09361 -0.08074 RFO step: Lambda0=5.487587043D-02 Lambda=-3.07538248D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.07913914 RMS(Int)= 0.03830530 Iteration 2 RMS(Cart)= 0.04527713 RMS(Int)= 0.00871753 Iteration 3 RMS(Cart)= 0.00235935 RMS(Int)= 0.00859236 Iteration 4 RMS(Cart)= 0.00001330 RMS(Int)= 0.00859236 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00859236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08342 -0.00038 0.00000 0.00078 0.00078 2.08419 R2 2.08527 -0.00023 0.00000 0.00182 0.00182 2.08709 R3 2.08578 -0.00014 0.00000 -0.00023 -0.00023 2.08556 R4 2.76315 0.00618 0.00000 0.00210 0.00210 2.76526 R5 2.02443 0.00397 0.00000 0.01719 0.01719 2.04162 R6 2.72287 -0.01975 0.00000 -0.01660 -0.01660 2.70627 R7 2.73706 -0.01878 0.00000 0.05153 0.05153 2.78859 R8 1.93198 0.00189 0.00000 -0.00896 -0.00896 1.92302 R9 2.02234 0.00375 0.00000 0.01041 0.01041 2.03275 R10 2.76066 0.00637 0.00000 -0.00739 -0.00739 2.75326 R11 2.08495 -0.00053 0.00000 0.00200 0.00200 2.08694 R12 2.08399 -0.00017 0.00000 0.00189 0.00189 2.08588 R13 2.08632 -0.00026 0.00000 -0.00049 -0.00049 2.08583 A1 1.86522 -0.00021 0.00000 -0.00922 -0.00921 1.85601 A2 1.87123 0.00009 0.00000 0.00316 0.00311 1.87434 A3 1.96809 -0.00033 0.00000 0.00882 0.00880 1.97689 A4 1.87079 -0.00041 0.00000 0.00027 0.00027 1.87106 A5 1.92493 0.00081 0.00000 -0.00607 -0.00606 1.91887 A6 1.95837 0.00001 0.00000 0.00234 0.00231 1.96068 A7 2.15193 -0.00682 0.00000 -0.05176 -0.06404 2.08790 A8 2.03638 0.00394 0.00000 0.00472 -0.00895 2.02743 A9 2.09069 0.00284 0.00000 0.02070 0.00452 2.09521 A10 1.93306 -0.08169 0.00000 0.26486 0.24236 2.17543 A11 1.93858 0.02270 0.00000 0.04472 0.01813 1.95671 A12 1.93570 0.02401 0.00000 0.03849 0.01148 1.94718 A13 2.08421 0.00211 0.00000 -0.00845 -0.02950 2.05471 A14 2.03266 0.00478 0.00000 -0.00215 -0.02127 2.01139 A15 2.16051 -0.00697 0.00000 -0.02628 -0.04550 2.11502 A16 1.96550 -0.00068 0.00000 0.00407 0.00406 1.96956 A17 1.92926 0.00113 0.00000 -0.00288 -0.00288 1.92638 A18 1.95670 0.00001 0.00000 0.00127 0.00127 1.95796 A19 1.86456 -0.00019 0.00000 -0.00771 -0.00771 1.85685 A20 1.86736 0.00023 0.00000 0.00347 0.00346 1.87081 A21 1.87544 -0.00054 0.00000 0.00145 0.00145 1.87689 D1 1.17865 -0.00008 0.00000 -0.15454 -0.15100 1.02764 D2 -1.86441 0.00034 0.00000 0.15378 0.15020 -1.71421 D3 -0.90500 -0.00015 0.00000 -0.14446 -0.14090 -1.04590 D4 2.33513 0.00027 0.00000 0.16386 0.16031 2.49543 D5 -2.98930 -0.00020 0.00000 -0.14223 -0.13865 -3.12795 D6 0.25082 0.00022 0.00000 0.16609 0.16256 0.41338 D7 1.53980 0.00561 0.00000 -0.25948 -0.26642 1.27338 D8 -2.58422 -0.00580 0.00000 0.01158 0.01308 -2.57114 D9 -1.50691 0.00660 0.00000 0.04172 0.04022 -1.46669 D10 0.65226 -0.00482 0.00000 0.31278 0.31971 0.97198 D11 1.46661 -0.00923 0.00000 -0.23399 -0.22976 1.23685 D12 -1.56383 -0.00796 0.00000 0.11963 0.12260 -1.44123 D13 -0.69422 0.00278 0.00000 -0.50786 -0.51083 -1.20504 D14 2.55853 0.00405 0.00000 -0.15424 -0.15847 2.40006 D15 1.75678 -0.00052 0.00000 -0.19359 -0.19110 1.56568 D16 -2.44233 -0.00044 0.00000 -0.20267 -0.20019 -2.64252 D17 -0.35030 -0.00034 0.00000 -0.20196 -0.19949 -0.54979 D18 -1.26829 0.00012 0.00000 0.17576 0.17328 -1.09501 D19 0.81579 0.00021 0.00000 0.16667 0.16419 0.97998 D20 2.90781 0.00031 0.00000 0.16739 0.16490 3.07271 Item Value Threshold Converged? Maximum Force 0.081689 0.000450 NO RMS Force 0.012964 0.000300 NO Maximum Displacement 0.272866 0.001800 NO RMS Displacement 0.113681 0.001200 NO Predicted change in Energy= 1.322557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.702607 -0.804065 -0.049990 2 1 0 1.524893 -1.502759 0.784665 3 1 0 2.786869 -0.837223 -0.257512 4 1 0 1.187878 -1.211955 -0.936938 5 6 0 1.293265 0.568804 0.248259 6 1 0 1.734697 1.087518 1.086883 7 7 0 0.008927 0.966117 -0.245218 8 6 0 -1.280451 0.514393 0.312476 9 1 0 -0.016852 1.952031 -0.495936 10 1 0 -1.566640 0.889743 1.279069 11 6 0 -1.739560 -0.785835 -0.158026 12 1 0 -1.379711 -1.620415 0.469351 13 1 0 -2.842120 -0.834257 -0.138299 14 1 0 -1.416017 -0.992596 -1.192862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102908 0.000000 3 H 1.104441 1.766820 0.000000 4 H 1.103629 1.778220 1.777306 0.000000 5 C 1.463312 2.152383 2.112715 2.141705 0.000000 6 H 2.207169 2.616273 2.572759 3.111662 1.080378 7 N 2.457683 3.074762 3.311970 2.571459 1.432097 8 C 3.281516 3.487380 4.323754 3.260976 2.575093 9 H 3.278944 3.994057 3.962024 3.414187 2.045374 10 H 3.914506 3.940314 4.929151 4.112808 3.056898 11 C 3.443910 3.472650 4.527813 3.059113 3.346362 12 H 3.230608 2.924037 4.301408 2.955842 3.462133 13 H 4.545685 4.513265 5.630252 4.125695 4.383995 14 H 3.326787 3.580479 4.308512 2.625621 3.443110 6 7 8 9 10 6 H 0.000000 7 N 2.183463 0.000000 8 C 3.165327 1.475660 0.000000 9 H 2.514085 1.017621 2.077744 0.000000 10 H 3.312834 2.193557 1.075683 2.584752 0.000000 11 C 4.138805 2.476720 1.456964 3.252356 2.214206 12 H 4.172982 3.021435 2.142864 3.943544 2.644141 13 H 5.112879 3.373610 2.112075 3.984149 2.570595 14 H 4.410340 2.600970 2.134346 3.333796 3.110679 11 12 13 14 11 C 0.000000 12 H 1.104363 0.000000 13 H 1.103799 1.768028 0.000000 14 H 1.103772 1.777196 1.780714 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.687055 -0.858636 -0.002930 2 1 0 -1.511600 -1.442199 -0.922209 3 1 0 -2.766534 -0.940401 0.215768 4 1 0 -1.148668 -1.364691 0.816853 5 6 0 -1.308964 0.549179 -0.130939 6 1 0 -1.775267 1.160554 -0.889884 7 7 0 -0.023470 0.907530 0.388670 8 6 0 1.263717 0.557024 -0.242098 9 1 0 -0.011544 1.854100 0.762054 10 1 0 1.525124 1.057594 -1.157625 11 6 0 1.755569 -0.782442 0.052281 12 1 0 1.399974 -1.538217 -0.670197 13 1 0 2.858296 -0.804971 0.009192 14 1 0 1.454915 -1.125232 1.057475 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5660991 3.3918809 2.6576259 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.9570073551 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.002678 -0.004093 -0.009223 Ang= -1.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.139114876304 A.U. after 19 cycles NFock= 18 Conv=0.84D-08 -V/T= 1.0076 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 0.005500319 -0.008841030 0.002421722 2 1 -0.000373889 -0.000234329 -0.000524876 3 1 -0.000790629 -0.000382951 -0.000345616 4 1 0.000191524 -0.000471222 0.000519533 5 6 -0.069793007 0.002423095 0.017973200 6 1 0.012566973 0.007882924 -0.008478889 7 7 0.024088898 0.014176881 -0.009655352 8 6 0.041402680 -0.002849701 -0.000959325 9 1 -0.003319415 -0.000405019 -0.001153560 10 1 0.004948133 -0.006947294 0.006755748 11 6 -0.014298274 -0.004889687 -0.006174310 12 1 0.000637275 0.001755999 -0.000169813 13 1 0.000342253 -0.001260921 -0.000883344 14 1 -0.001102841 0.000043256 0.000674884 ------------------------------------------------------------------- Cartesian Forces: Max 0.069793007 RMS 0.014318541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049350250 RMS 0.011439984 Search for a saddle point. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05932 -0.01491 0.00008 0.00012 0.01379 Eigenvalues --- 0.01732 0.03592 0.04434 0.04470 0.04476 Eigenvalues --- 0.04628 0.05673 0.06172 0.07976 0.08237 Eigenvalues --- 0.10713 0.10795 0.11493 0.11564 0.12414 Eigenvalues --- 0.12638 0.13575 0.14466 0.19555 0.25863 Eigenvalues --- 0.25881 0.26096 0.26129 0.26627 0.27157 Eigenvalues --- 0.27472 0.28117 0.28280 0.34393 0.47596 Eigenvalues --- 0.49041 Eigenvectors required to have negative eigenvalues: A10 D7 D13 D9 A12 1 0.74840 -0.29260 -0.28198 -0.22863 -0.22027 A11 D14 D12 R7 D10 1 -0.21967 -0.19250 0.12832 0.10163 0.09616 RFO step: Lambda0=2.539337498D-02 Lambda=-6.04879430D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.16277269 RMS(Int)= 0.05238201 Iteration 2 RMS(Cart)= 0.10075551 RMS(Int)= 0.00640660 Iteration 3 RMS(Cart)= 0.00743209 RMS(Int)= 0.00283432 Iteration 4 RMS(Cart)= 0.00003382 RMS(Int)= 0.00283410 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00283410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08419 -0.00019 0.00000 -0.00382 -0.00382 2.08037 R2 2.08709 -0.00070 0.00000 -0.00451 -0.00451 2.08258 R3 2.08556 -0.00033 0.00000 -0.00362 -0.00362 2.08194 R4 2.76526 0.01016 0.00000 0.04446 0.04446 2.80971 R5 2.04162 0.00234 0.00000 0.02611 0.02611 2.06772 R6 2.70627 -0.04338 0.00000 -0.21292 -0.21292 2.49336 R7 2.78859 -0.02385 0.00000 -0.00434 -0.00434 2.78426 R8 1.92302 -0.00002 0.00000 -0.00721 -0.00721 1.91581 R9 2.03275 0.00233 0.00000 0.01710 0.01710 2.04985 R10 2.75326 0.01054 0.00000 0.01170 0.01170 2.76496 R11 2.08694 -0.00122 0.00000 -0.00262 -0.00262 2.08432 R12 2.08588 -0.00030 0.00000 -0.00221 -0.00221 2.08367 R13 2.08583 -0.00096 0.00000 -0.00562 -0.00562 2.08021 A1 1.85601 -0.00007 0.00000 -0.00106 -0.00106 1.85495 A2 1.87434 -0.00077 0.00000 -0.00222 -0.00222 1.87213 A3 1.97689 0.00020 0.00000 0.00145 0.00145 1.97835 A4 1.87106 -0.00055 0.00000 -0.00106 -0.00106 1.87000 A5 1.91887 0.00066 0.00000 -0.00060 -0.00060 1.91827 A6 1.96068 0.00044 0.00000 0.00311 0.00311 1.96379 A7 2.08790 -0.00452 0.00000 -0.09547 -0.09530 1.99259 A8 2.02743 0.00275 0.00000 0.02845 0.02828 2.05571 A9 2.09521 0.00365 0.00000 0.05064 0.04998 2.14519 A10 2.17543 -0.04935 0.00000 0.06492 0.05497 2.23040 A11 1.95671 0.01621 0.00000 0.06015 0.04992 2.00663 A12 1.94718 0.02197 0.00000 0.02834 0.01730 1.96447 A13 2.05471 -0.00747 0.00000 -0.09269 -0.09736 1.95736 A14 2.01139 0.01387 0.00000 0.04897 0.04442 2.05580 A15 2.11502 -0.00513 0.00000 -0.04002 -0.04595 2.06907 A16 1.96956 -0.00243 0.00000 -0.01484 -0.01483 1.95473 A17 1.92638 0.00248 0.00000 0.00512 0.00512 1.93150 A18 1.95796 0.00059 0.00000 0.00244 0.00244 1.96041 A19 1.85685 0.00018 0.00000 0.00347 0.00348 1.86033 A20 1.87081 0.00052 0.00000 0.00827 0.00827 1.87908 A21 1.87689 -0.00139 0.00000 -0.00399 -0.00399 1.87290 D1 1.02764 0.00321 0.00000 -0.01647 -0.01591 1.01174 D2 -1.71421 -0.00264 0.00000 0.01352 0.01295 -1.70125 D3 -1.04590 0.00271 0.00000 -0.01566 -0.01509 -1.06100 D4 2.49543 -0.00314 0.00000 0.01433 0.01377 2.50920 D5 -3.12795 0.00268 0.00000 -0.01594 -0.01537 3.13986 D6 0.41338 -0.00317 0.00000 0.01405 0.01349 0.42687 D7 1.27338 -0.00470 0.00000 -0.34549 -0.34811 0.92527 D8 -2.57114 -0.00940 0.00000 -0.10511 -0.10396 -2.67509 D9 -1.46669 -0.00859 0.00000 -0.27986 -0.28101 -1.74770 D10 0.97198 -0.01329 0.00000 -0.03947 -0.03686 0.93512 D11 1.23685 -0.01273 0.00000 -0.26778 -0.26607 0.97078 D12 -1.44123 -0.01412 0.00000 -0.08067 -0.08235 -1.52358 D13 -1.20504 -0.00630 0.00000 -0.51774 -0.51606 -1.72111 D14 2.40006 -0.00769 0.00000 -0.33063 -0.33234 2.06772 D15 1.56568 -0.00008 0.00000 -0.11657 -0.11659 1.44909 D16 -2.64252 0.00026 0.00000 -0.11841 -0.11843 -2.76095 D17 -0.54979 0.00058 0.00000 -0.11834 -0.11835 -0.66814 D18 -1.09501 -0.00110 0.00000 0.09152 0.09154 -1.00347 D19 0.97998 -0.00077 0.00000 0.08969 0.08970 1.06968 D20 3.07271 -0.00045 0.00000 0.08976 0.08978 -3.12069 Item Value Threshold Converged? Maximum Force 0.049350 0.000450 NO RMS Force 0.011440 0.000300 NO Maximum Displacement 0.702596 0.001800 NO RMS Displacement 0.261462 0.001200 NO Predicted change in Energy=-3.340894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640161 -0.788287 0.095170 2 1 0 1.581675 -1.291260 1.072690 3 1 0 2.682384 -0.896703 -0.246204 4 1 0 1.008330 -1.358611 -0.604329 5 6 0 1.272575 0.651341 0.150224 6 1 0 1.882790 1.243466 0.838906 7 7 0 0.040349 0.984674 -0.183538 8 6 0 -1.219094 0.437308 0.350317 9 1 0 -0.066038 1.927253 -0.541347 10 1 0 -1.276826 0.522545 1.430154 11 6 0 -1.766506 -0.760703 -0.286811 12 1 0 -1.299542 -1.683071 0.097553 13 1 0 -2.847373 -0.848271 -0.087177 14 1 0 -1.635101 -0.750182 -1.379687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100885 0.000000 3 H 1.102052 1.762588 0.000000 4 H 1.101716 1.773600 1.773153 0.000000 5 C 1.486836 2.172599 2.130999 2.163119 0.000000 6 H 2.177162 2.563233 2.529256 3.101357 1.094193 7 N 2.404260 3.022196 3.244049 2.570026 1.319427 8 C 3.121301 3.369581 4.166168 3.016304 2.508837 9 H 3.269622 3.959659 3.951665 3.457619 1.974362 10 H 3.465441 3.404218 4.527669 3.591630 2.855566 11 C 3.428126 3.652403 4.451153 2.856225 3.379479 12 H 3.072864 3.066890 4.073362 2.433965 3.473909 13 H 4.491638 4.599782 5.532255 3.923561 4.390805 14 H 3.592213 4.081001 4.466198 2.821186 3.572041 6 7 8 9 10 6 H 0.000000 7 N 2.122959 0.000000 8 C 3.241959 1.473366 0.000000 9 H 2.484068 1.013805 2.084356 0.000000 10 H 3.294310 2.133663 1.084734 2.706664 0.000000 11 C 4.312922 2.514305 1.463155 3.190844 2.198746 12 H 4.386509 2.998530 2.136906 3.868354 2.577030 13 H 5.254278 3.421683 2.120238 3.955456 2.578381 14 H 4.612195 2.692142 2.139184 3.214565 3.105383 11 12 13 14 11 C 0.000000 12 H 1.102975 0.000000 13 H 1.102631 1.768275 0.000000 14 H 1.100798 1.779079 1.774770 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.573625 -0.942620 -0.034553 2 1 0 -1.544551 -1.354598 -1.055031 3 1 0 -2.577044 -1.168384 0.361302 4 1 0 -0.850288 -1.513537 0.569282 5 6 0 -1.327043 0.522732 0.016654 6 1 0 -2.029863 1.116235 -0.575845 7 7 0 -0.104842 0.931213 0.299950 8 6 0 1.153303 0.540792 -0.359936 9 1 0 -0.049009 1.845945 0.733481 10 1 0 1.127390 0.721312 -1.429229 11 6 0 1.838425 -0.655248 0.130897 12 1 0 1.420581 -1.578603 -0.304278 13 1 0 2.905965 -0.632671 -0.144141 14 1 0 1.784361 -0.748121 1.226437 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7155558 3.4683613 2.7263007 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.7325595532 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999177 0.021089 -0.015167 -0.031160 Ang= 4.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.113366744092 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0061 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 0.005697829 -0.006924321 0.003935549 2 1 -0.000857479 0.000324927 -0.000213367 3 1 -0.000716642 0.000294293 -0.000508382 4 1 0.000371921 -0.000133634 0.000643133 5 6 0.004456979 -0.026299325 0.045018922 6 1 0.012454347 0.010268409 -0.019133515 7 7 -0.044702722 0.027245688 -0.011175494 8 6 0.042843190 0.000017504 -0.007081951 9 1 -0.008222003 0.003086915 -0.004691519 10 1 0.003351694 -0.008583791 0.001068167 11 6 -0.013862789 -0.000167754 -0.007496154 12 1 -0.000008391 0.001180404 -0.000127212 13 1 0.000354663 -0.000095970 -0.000908867 14 1 -0.001160596 -0.000213347 0.000670689 ------------------------------------------------------------------- Cartesian Forces: Max 0.045018922 RMS 0.014352810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033192379 RMS 0.009135361 Search for a saddle point. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06852 -0.00183 0.00008 0.00013 0.01356 Eigenvalues --- 0.01715 0.04022 0.04434 0.04472 0.04486 Eigenvalues --- 0.04628 0.05294 0.06674 0.07316 0.08141 Eigenvalues --- 0.10714 0.10795 0.11495 0.11563 0.12409 Eigenvalues --- 0.12638 0.13774 0.14377 0.21620 0.25865 Eigenvalues --- 0.25881 0.26097 0.26132 0.26747 0.27196 Eigenvalues --- 0.27472 0.28125 0.28372 0.35105 0.47612 Eigenvalues --- 0.49191 Eigenvectors required to have negative eigenvalues: A10 D7 D13 D9 D14 1 -0.65591 0.34407 0.33801 0.31012 0.25975 A12 A11 A13 D12 D17 1 0.25228 0.23602 0.08829 -0.07917 0.06926 RFO step: Lambda0=3.114414364D-04 Lambda=-5.55621546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.17325517 RMS(Int)= 0.01540333 Iteration 2 RMS(Cart)= 0.01964509 RMS(Int)= 0.00033399 Iteration 3 RMS(Cart)= 0.00023127 RMS(Int)= 0.00028938 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00028938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08037 -0.00029 0.00000 -0.00313 -0.00313 2.07724 R2 2.08258 -0.00055 0.00000 -0.00219 -0.00219 2.08038 R3 2.08194 -0.00055 0.00000 -0.00274 -0.00274 2.07920 R4 2.80971 0.00720 0.00000 0.01456 0.01456 2.82427 R5 2.06772 0.00046 0.00000 -0.00486 -0.00486 2.06286 R6 2.49336 0.03319 0.00000 0.09752 0.09752 2.59088 R7 2.78426 -0.02905 0.00000 -0.14562 -0.14562 2.63864 R8 1.91581 0.00539 0.00000 0.00427 0.00427 1.92008 R9 2.04985 0.00021 0.00000 0.01789 0.01789 2.06774 R10 2.76496 0.00834 0.00000 0.02612 0.02612 2.79108 R11 2.08432 -0.00104 0.00000 -0.00422 -0.00422 2.08010 R12 2.08367 -0.00050 0.00000 -0.00390 -0.00390 2.07977 R13 2.08021 -0.00081 0.00000 -0.00410 -0.00410 2.07611 A1 1.85495 0.00087 0.00000 0.00751 0.00752 1.86247 A2 1.87213 -0.00034 0.00000 0.00180 0.00179 1.87392 A3 1.97835 -0.00066 0.00000 -0.00698 -0.00698 1.97136 A4 1.87000 -0.00023 0.00000 -0.00231 -0.00231 1.86770 A5 1.91827 -0.00022 0.00000 -0.00036 -0.00036 1.91791 A6 1.96379 0.00061 0.00000 0.00093 0.00093 1.96472 A7 1.99259 -0.00330 0.00000 0.00581 0.00514 1.99773 A8 2.05571 0.00605 0.00000 0.02383 0.02313 2.07884 A9 2.14519 0.00088 0.00000 -0.00288 -0.00368 2.14151 A10 2.23040 -0.02166 0.00000 -0.17845 -0.17767 2.05273 A11 2.00663 0.01245 0.00000 0.10495 0.10564 2.11228 A12 1.96447 0.00856 0.00000 0.07395 0.07487 2.03934 A13 1.95736 -0.00540 0.00000 0.00146 0.00183 1.95918 A14 2.05580 0.01266 0.00000 0.05274 0.05294 2.10874 A15 2.06907 -0.00344 0.00000 -0.06159 -0.06152 2.00755 A16 1.95473 -0.00093 0.00000 -0.00946 -0.00946 1.94527 A17 1.93150 0.00068 0.00000 0.00233 0.00234 1.93384 A18 1.96041 0.00090 0.00000 0.00168 0.00168 1.96209 A19 1.86033 0.00026 0.00000 0.00492 0.00492 1.86525 A20 1.87908 0.00018 0.00000 0.00367 0.00367 1.88275 A21 1.87290 -0.00114 0.00000 -0.00270 -0.00270 1.87020 D1 1.01174 0.00442 0.00000 0.03185 0.03199 1.04373 D2 -1.70125 -0.00387 0.00000 -0.02723 -0.02737 -1.72862 D3 -1.06100 0.00389 0.00000 0.02711 0.02726 -1.03374 D4 2.50920 -0.00439 0.00000 -0.03197 -0.03210 2.47709 D5 3.13986 0.00393 0.00000 0.02966 0.02981 -3.11352 D6 0.42687 -0.00435 0.00000 -0.02942 -0.02955 0.39732 D7 0.92527 -0.00959 0.00000 -0.11703 -0.11681 0.80846 D8 -2.67509 -0.00789 0.00000 -0.08686 -0.08722 -2.76232 D9 -1.74770 -0.01773 0.00000 -0.18475 -0.18438 -1.93208 D10 0.93512 -0.01603 0.00000 -0.15458 -0.15479 0.78033 D11 0.97078 -0.00891 0.00000 -0.17931 -0.17899 0.79178 D12 -1.52358 -0.01254 0.00000 -0.14425 -0.14427 -1.66785 D13 -1.72111 -0.01165 0.00000 -0.21756 -0.21754 -1.93864 D14 2.06772 -0.01528 0.00000 -0.18250 -0.18281 1.88491 D15 1.44909 0.00173 0.00000 -0.01226 -0.01241 1.43668 D16 -2.76095 0.00191 0.00000 -0.01067 -0.01083 -2.77178 D17 -0.66814 0.00153 0.00000 -0.01137 -0.01152 -0.67966 D18 -1.00347 -0.00195 0.00000 -0.00214 -0.00199 -1.00545 D19 1.06968 -0.00178 0.00000 -0.00056 -0.00041 1.06927 D20 -3.12069 -0.00215 0.00000 -0.00125 -0.00110 -3.12179 Item Value Threshold Converged? Maximum Force 0.033192 0.000450 NO RMS Force 0.009135 0.000300 NO Maximum Displacement 0.565227 0.001800 NO RMS Displacement 0.179727 0.001200 NO Predicted change in Energy=-3.103012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.572558 -0.796819 0.199021 2 1 0 1.514734 -1.207719 1.216923 3 1 0 2.601131 -0.968675 -0.153779 4 1 0 0.908816 -1.401093 -0.437284 5 6 0 1.251925 0.661739 0.140241 6 1 0 1.910098 1.293745 0.739417 7 7 0 -0.005405 1.053391 -0.241161 8 6 0 -1.091946 0.395539 0.338782 9 1 0 -0.175234 1.986523 -0.605592 10 1 0 -0.977721 0.281425 1.421003 11 6 0 -1.740310 -0.742135 -0.344428 12 1 0 -1.192932 -1.681176 -0.170626 13 1 0 -2.762767 -0.893785 0.033500 14 1 0 -1.815161 -0.591458 -1.430097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099230 0.000000 3 H 1.100892 1.765283 0.000000 4 H 1.100266 1.772267 1.769545 0.000000 5 C 1.494542 2.173290 2.136599 2.169455 0.000000 6 H 2.185502 2.577139 2.528610 3.106339 1.091621 7 N 2.471236 3.090218 3.300063 2.626548 1.371034 8 C 2.922471 3.183764 3.967684 2.798788 2.367279 9 H 3.383662 4.047312 4.079893 3.560819 2.085209 10 H 3.026512 2.910589 4.104981 3.137374 2.599290 11 C 3.357592 3.640041 4.351526 2.731432 3.340545 12 H 2.926887 3.079109 3.860422 2.137031 3.400473 13 H 4.339568 4.449277 5.367689 3.736245 4.306832 14 H 3.764684 4.298220 4.612474 3.010190 3.666535 6 7 8 9 10 6 H 0.000000 7 N 2.165284 0.000000 8 C 3.159043 1.396308 0.000000 9 H 2.576354 1.016065 2.064808 0.000000 10 H 3.135100 2.074637 1.094199 2.767387 0.000000 11 C 4.317987 2.498895 1.476975 3.156461 2.178523 12 H 4.393988 2.982123 2.140664 3.831047 2.536021 13 H 5.207618 3.386736 2.132416 3.924276 2.548072 14 H 4.705140 2.719249 2.150845 3.164673 3.097095 11 12 13 14 11 C 0.000000 12 H 1.100740 0.000000 13 H 1.100566 1.768060 0.000000 14 H 1.098628 1.777899 1.769598 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.496819 -0.978249 0.006159 2 1 0 -1.520599 -1.386557 -1.014148 3 1 0 -2.454991 -1.246852 0.477032 4 1 0 -0.707269 -1.512576 0.555421 5 6 0 -1.313572 0.504710 0.036298 6 1 0 -2.095896 1.067356 -0.476571 7 7 0 -0.063572 1.017698 0.268849 8 6 0 1.004967 0.464973 -0.439950 9 1 0 0.057476 1.964610 0.616831 10 1 0 0.774932 0.335149 -1.501788 11 6 0 1.836287 -0.601517 0.154154 12 1 0 1.365259 -1.589824 0.040092 13 1 0 2.816622 -0.655617 -0.343100 14 1 0 2.024293 -0.439083 1.224319 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4715257 3.6646217 2.8368962 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3481510294 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999123 0.037194 -0.016982 -0.009040 Ang= 4.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.914685445546E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0049 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 0.001426201 0.002746788 0.000680457 2 1 -0.000684450 0.000642852 0.000081675 3 1 -0.000438419 0.000779288 -0.000319166 4 1 0.000265508 0.000094367 0.000363048 5 6 -0.025638816 0.000288970 0.021697571 6 1 0.005188417 0.005390630 -0.016880522 7 7 0.017552777 0.012226637 0.002236375 8 6 0.019178037 -0.020309672 0.004310710 9 1 0.002961500 -0.004360823 -0.006871979 10 1 -0.002533951 -0.006127104 0.001113266 11 6 -0.017243160 0.008106837 -0.006124463 12 1 0.000772738 0.001170507 0.000351342 13 1 -0.000336390 -0.000218486 -0.000604292 14 1 -0.000469992 -0.000430792 -0.000034021 ------------------------------------------------------------------- Cartesian Forces: Max 0.025638816 RMS 0.008818863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019508753 RMS 0.006101039 Search for a saddle point. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07378 0.00008 0.00010 0.00276 0.01643 Eigenvalues --- 0.02121 0.04431 0.04448 0.04474 0.04559 Eigenvalues --- 0.04685 0.06019 0.07188 0.07549 0.08874 Eigenvalues --- 0.10716 0.10798 0.11500 0.11586 0.12410 Eigenvalues --- 0.12643 0.14118 0.14420 0.25658 0.25877 Eigenvalues --- 0.25992 0.26113 0.26141 0.26761 0.27383 Eigenvalues --- 0.27538 0.28131 0.29611 0.36263 0.47933 Eigenvalues --- 0.49600 Eigenvectors required to have negative eigenvalues: A10 D13 D9 D7 D14 1 -0.54674 0.42498 0.37585 0.37303 0.34300 A12 A11 D11 A13 R6 1 0.20751 0.18791 0.09880 0.07246 -0.06474 RFO step: Lambda0=5.147829840D-03 Lambda=-2.94039794D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.11102593 RMS(Int)= 0.01024365 Iteration 2 RMS(Cart)= 0.02555130 RMS(Int)= 0.00152163 Iteration 3 RMS(Cart)= 0.00051115 RMS(Int)= 0.00149204 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00149204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07724 -0.00013 0.00000 -0.00165 -0.00165 2.07560 R2 2.08038 -0.00043 0.00000 -0.00195 -0.00195 2.07843 R3 2.07920 -0.00042 0.00000 -0.00161 -0.00161 2.07759 R4 2.82427 -0.00401 0.00000 0.00331 0.00331 2.82758 R5 2.06286 -0.00302 0.00000 0.00218 0.00218 2.06504 R6 2.59088 -0.01951 0.00000 -0.08995 -0.08995 2.50093 R7 2.63864 0.00847 0.00000 0.01536 0.01536 2.65400 R8 1.92008 -0.00204 0.00000 -0.00897 -0.00897 1.91111 R9 2.06774 0.00148 0.00000 0.00437 0.00437 2.07211 R10 2.79108 0.00390 0.00000 0.01124 0.01124 2.80231 R11 2.08010 -0.00056 0.00000 -0.00201 -0.00201 2.07809 R12 2.07977 0.00014 0.00000 -0.00182 -0.00182 2.07795 R13 2.07611 0.00001 0.00000 0.00009 0.00009 2.07620 A1 1.86247 0.00109 0.00000 0.00639 0.00641 1.86887 A2 1.87392 0.00014 0.00000 0.00223 0.00221 1.87613 A3 1.97136 -0.00099 0.00000 -0.01389 -0.01390 1.95747 A4 1.86770 0.00024 0.00000 0.00005 0.00004 1.86774 A5 1.91791 -0.00088 0.00000 0.00454 0.00454 1.92245 A6 1.96472 0.00052 0.00000 0.00155 0.00153 1.96626 A7 1.99773 0.00039 0.00000 -0.01584 -0.01736 1.98037 A8 2.07884 0.00491 0.00000 0.04621 0.04478 2.12362 A9 2.14151 -0.00289 0.00000 0.00198 0.00060 2.14211 A10 2.05273 0.00478 0.00000 -0.22832 -0.23030 1.82243 A11 2.11228 -0.00926 0.00000 0.05216 0.05161 2.16388 A12 2.03934 0.00584 0.00000 0.13165 0.12806 2.16740 A13 1.95918 -0.00013 0.00000 0.06026 0.05658 2.01576 A14 2.10874 0.00873 0.00000 0.03088 0.02695 2.13569 A15 2.00755 -0.00225 0.00000 0.00777 0.00287 2.01042 A16 1.94527 -0.00218 0.00000 -0.01038 -0.01038 1.93489 A17 1.93384 0.00109 0.00000 0.00219 0.00220 1.93603 A18 1.96209 0.00099 0.00000 0.00207 0.00206 1.96415 A19 1.86525 0.00060 0.00000 0.00785 0.00786 1.87311 A20 1.88275 0.00033 0.00000 -0.00065 -0.00066 1.88208 A21 1.87020 -0.00081 0.00000 -0.00048 -0.00049 1.86971 D1 1.04373 0.00303 0.00000 0.04818 0.04808 1.09181 D2 -1.72862 -0.00281 0.00000 -0.03932 -0.03926 -1.76788 D3 -1.03374 0.00290 0.00000 0.04600 0.04593 -0.98781 D4 2.47709 -0.00294 0.00000 -0.04150 -0.04141 2.43568 D5 -3.11352 0.00287 0.00000 0.04185 0.04178 -3.07174 D6 0.39732 -0.00298 0.00000 -0.04564 -0.04556 0.35175 D7 0.80846 -0.00724 0.00000 0.07428 0.07229 0.88075 D8 -2.76232 -0.00218 0.00000 -0.01083 -0.00827 -2.77059 D9 -1.93208 -0.01450 0.00000 -0.01800 -0.02055 -1.95263 D10 0.78033 -0.00945 0.00000 -0.10311 -0.10112 0.67921 D11 0.79178 -0.00829 0.00000 -0.11361 -0.11377 0.67801 D12 -1.66785 -0.01612 0.00000 -0.25782 -0.26112 -1.92897 D13 -1.93864 -0.00939 0.00000 -0.01715 -0.01385 -1.95250 D14 1.88491 -0.01723 0.00000 -0.16136 -0.16120 1.72370 D15 1.43668 0.00426 0.00000 0.07891 0.07853 1.51520 D16 -2.77178 0.00432 0.00000 0.08346 0.08306 -2.68872 D17 -0.67966 0.00471 0.00000 0.08577 0.08537 -0.59429 D18 -1.00545 -0.00470 0.00000 -0.08822 -0.08782 -1.09327 D19 1.06927 -0.00464 0.00000 -0.08367 -0.08328 0.98599 D20 -3.12179 -0.00425 0.00000 -0.08137 -0.08098 3.08042 Item Value Threshold Converged? Maximum Force 0.019509 0.000450 NO RMS Force 0.006101 0.000300 NO Maximum Displacement 0.438451 0.001800 NO RMS Displacement 0.132494 0.001200 NO Predicted change in Energy=-1.321082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526257 -0.782161 0.238075 2 1 0 1.388389 -1.181911 1.251773 3 1 0 2.582674 -0.933538 -0.027928 4 1 0 0.930137 -1.403030 -0.445940 5 6 0 1.176001 0.669994 0.151707 6 1 0 1.807629 1.307802 0.774926 7 7 0 0.021132 1.077660 -0.349862 8 6 0 -0.943498 0.315272 0.328879 9 1 0 -0.141247 2.008188 -0.711131 10 1 0 -0.745703 0.143514 1.393640 11 6 0 -1.737974 -0.740805 -0.343849 12 1 0 -1.203521 -1.701766 -0.329687 13 1 0 -2.699943 -0.893659 0.166425 14 1 0 -1.962550 -0.496058 -1.391109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098359 0.000000 3 H 1.099859 1.767948 0.000000 4 H 1.099416 1.772320 1.768060 0.000000 5 C 1.496293 2.164442 2.140634 2.171420 0.000000 6 H 2.176080 2.569400 2.503772 3.099858 1.092774 7 N 2.463738 3.088736 3.272622 2.643737 1.323437 8 C 2.704126 2.920786 3.757756 2.657709 2.156269 9 H 3.386385 4.045925 4.066972 3.585331 2.066493 10 H 2.711827 2.516193 3.776108 2.929897 2.347877 11 C 3.315954 3.537617 4.336468 2.750960 3.275238 12 H 2.935935 3.080465 3.875114 2.157604 3.393982 13 H 4.228278 4.239756 5.286341 3.716441 4.179494 14 H 3.861072 4.322501 4.765367 3.175466 3.686525 6 7 8 9 10 6 H 0.000000 7 N 2.123602 0.000000 8 C 2.958509 1.404435 0.000000 9 H 2.548926 1.011318 2.142707 0.000000 10 H 2.873652 2.121430 1.096512 2.876184 0.000000 11 C 4.244968 2.530081 1.482921 3.200218 2.187576 12 H 4.398260 3.037333 2.137701 3.877845 2.566030 13 H 5.053208 3.399544 2.138458 3.967083 2.529988 14 H 4.707427 2.737842 2.157564 3.170294 3.105575 11 12 13 14 11 C 0.000000 12 H 1.099676 0.000000 13 H 1.099604 1.771565 0.000000 14 H 1.098676 1.776647 1.768544 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.416755 -1.004847 0.067147 2 1 0 -1.371089 -1.477602 -0.923211 3 1 0 -2.396048 -1.256150 0.500186 4 1 0 -0.653834 -1.483754 0.697476 5 6 0 -1.252519 0.480480 -0.008516 6 1 0 -2.043980 0.977526 -0.574811 7 7 0 -0.102639 1.068148 0.281150 8 6 0 0.849180 0.366925 -0.476983 9 1 0 -0.015335 2.040907 0.543600 10 1 0 0.528222 0.074644 -1.483907 11 6 0 1.862572 -0.519493 0.144589 12 1 0 1.462927 -1.534619 0.282760 13 1 0 2.755020 -0.602888 -0.492364 14 1 0 2.197721 -0.153485 1.124795 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4700458 3.8634436 2.9704748 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2864281693 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999247 0.033718 -0.010328 -0.016153 Ang= 4.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.889473828315E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0048 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 0.005439870 -0.000780005 -0.002391358 2 1 0.000001739 -0.000058265 0.000148276 3 1 -0.000109420 0.000518032 -0.000237803 4 1 0.000424915 -0.000221385 0.000087040 5 6 0.041317102 -0.006213267 0.035018777 6 1 0.008612543 0.004484744 -0.013008789 7 7 -0.037173129 0.007529035 -0.003962281 8 6 -0.000806445 -0.008743259 -0.006893768 9 1 -0.003578682 -0.005278594 -0.004349690 10 1 -0.004220507 -0.001699738 -0.001606653 11 6 -0.009989991 0.010798785 -0.002815978 12 1 0.000243097 0.000202079 -0.000060072 13 1 -0.000119926 -0.000102755 -0.000137184 14 1 -0.000041164 -0.000435407 0.000209484 ------------------------------------------------------------------- Cartesian Forces: Max 0.041317102 RMS 0.011082487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056727455 RMS 0.011465161 Search for a saddle point. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06865 -0.01243 0.00008 0.00012 0.01689 Eigenvalues --- 0.02216 0.04434 0.04467 0.04475 0.04606 Eigenvalues --- 0.04838 0.06808 0.08209 0.08760 0.10720 Eigenvalues --- 0.10800 0.11472 0.11507 0.12396 0.12642 Eigenvalues --- 0.13449 0.14379 0.15687 0.25764 0.25878 Eigenvalues --- 0.26050 0.26120 0.26177 0.27210 0.27527 Eigenvalues --- 0.27823 0.28259 0.30205 0.41021 0.48124 Eigenvalues --- 0.51901 Eigenvectors required to have negative eigenvalues: D14 D13 D9 A10 D12 1 -0.53726 -0.44200 -0.35994 0.32471 -0.31903 D7 D11 D10 A11 A12 1 -0.24785 -0.22377 -0.12709 -0.11759 -0.07640 RFO step: Lambda0=2.095942916D-02 Lambda=-2.45427146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.13810477 RMS(Int)= 0.04304885 Iteration 2 RMS(Cart)= 0.10016287 RMS(Int)= 0.00773937 Iteration 3 RMS(Cart)= 0.00638899 RMS(Int)= 0.00626328 Iteration 4 RMS(Cart)= 0.00002456 RMS(Int)= 0.00626326 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00626326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07560 0.00016 0.00000 0.00097 0.00097 2.07657 R2 2.07843 -0.00012 0.00000 0.00079 0.00079 2.07922 R3 2.07759 -0.00016 0.00000 0.00109 0.00109 2.07868 R4 2.82758 0.00174 0.00000 -0.01836 -0.01836 2.80923 R5 2.06504 0.00018 0.00000 -0.00616 -0.00616 2.05888 R6 2.50093 0.05673 0.00000 0.19852 0.19852 2.69945 R7 2.65400 0.00478 0.00000 -0.00954 -0.00954 2.64446 R8 1.91111 -0.00273 0.00000 -0.00903 -0.00903 1.90208 R9 2.07211 -0.00206 0.00000 -0.01900 -0.01900 2.05311 R10 2.80231 -0.00087 0.00000 -0.00399 -0.00399 2.79832 R11 2.07809 -0.00006 0.00000 0.00229 0.00229 2.08038 R12 2.07795 0.00006 0.00000 -0.00087 -0.00087 2.07708 R13 2.07620 -0.00029 0.00000 0.00336 0.00336 2.07956 A1 1.86887 0.00033 0.00000 0.00030 0.00030 1.86917 A2 1.87613 -0.00014 0.00000 0.00134 0.00134 1.87747 A3 1.95747 0.00010 0.00000 -0.00148 -0.00148 1.95599 A4 1.86774 -0.00006 0.00000 0.00163 0.00163 1.86938 A5 1.92245 -0.00097 0.00000 0.00031 0.00031 1.92276 A6 1.96626 0.00074 0.00000 -0.00185 -0.00186 1.96440 A7 1.98037 -0.00267 0.00000 0.02662 0.02245 2.00283 A8 2.12362 0.00877 0.00000 0.02682 0.02254 2.14616 A9 2.14211 -0.00365 0.00000 -0.01003 -0.01450 2.12761 A10 1.82243 0.04621 0.00000 -0.12967 -0.15026 1.67217 A11 2.16388 -0.02116 0.00000 -0.04980 -0.06961 2.09427 A12 2.16740 -0.01992 0.00000 0.00254 -0.02408 2.14332 A13 2.01576 0.00368 0.00000 0.12870 0.12246 2.13822 A14 2.13569 -0.00125 0.00000 -0.05986 -0.06703 2.06866 A15 2.01042 0.00077 0.00000 0.03714 0.02894 2.03937 A16 1.93489 -0.00054 0.00000 0.00396 0.00393 1.93882 A17 1.93603 0.00031 0.00000 0.00737 0.00735 1.94338 A18 1.96415 0.00054 0.00000 -0.00406 -0.00407 1.96008 A19 1.87311 0.00011 0.00000 -0.00051 -0.00054 1.87257 A20 1.88208 -0.00017 0.00000 -0.01240 -0.01242 1.86967 A21 1.86971 -0.00028 0.00000 0.00533 0.00533 1.87504 D1 1.09181 0.00394 0.00000 0.07824 0.07910 1.17091 D2 -1.76788 -0.00435 0.00000 -0.08083 -0.08169 -1.84957 D3 -0.98781 0.00411 0.00000 0.07861 0.07947 -0.90834 D4 2.43568 -0.00418 0.00000 -0.08046 -0.08132 2.35437 D5 -3.07174 0.00437 0.00000 0.07754 0.07840 -2.99334 D6 0.35175 -0.00392 0.00000 -0.08152 -0.08238 0.26937 D7 0.88075 -0.00260 0.00000 0.46074 0.45144 1.33220 D8 -2.77059 0.00377 0.00000 0.14107 0.14839 -2.62220 D9 -1.95263 -0.01209 0.00000 0.28016 0.27284 -1.67980 D10 0.67921 -0.00572 0.00000 -0.03951 -0.03021 0.64899 D11 0.67801 -0.00190 0.00000 0.08947 0.09575 0.77376 D12 -1.92897 -0.00871 0.00000 -0.14070 -0.14092 -2.06989 D13 -1.95250 -0.00787 0.00000 0.42994 0.43015 -1.52234 D14 1.72370 -0.01468 0.00000 0.19977 0.19348 1.91719 D15 1.51520 0.00372 0.00000 0.12522 0.12355 1.63875 D16 -2.68872 0.00371 0.00000 0.13194 0.13029 -2.55843 D17 -0.59429 0.00394 0.00000 0.14115 0.13949 -0.45480 D18 -1.09327 -0.00389 0.00000 -0.13008 -0.12842 -1.22170 D19 0.98599 -0.00390 0.00000 -0.12336 -0.12169 0.86430 D20 3.08042 -0.00366 0.00000 -0.11414 -0.11249 2.96793 Item Value Threshold Converged? Maximum Force 0.056727 0.000450 NO RMS Force 0.011465 0.000300 NO Maximum Displacement 0.698961 0.001800 NO RMS Displacement 0.227849 0.001200 NO Predicted change in Energy=-6.845482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.685233 -0.808924 0.160076 2 1 0 1.464593 -1.395664 1.062614 3 1 0 2.780176 -0.770494 0.058933 4 1 0 1.300011 -1.370705 -0.703628 5 6 0 1.129219 0.567503 0.238897 6 1 0 1.592413 1.204192 0.991966 7 7 0 -0.020758 0.984706 -0.498720 8 6 0 -0.955712 0.345053 0.322856 9 1 0 -0.113508 1.945102 -0.785343 10 1 0 -0.901641 0.381481 1.407355 11 6 0 -1.815622 -0.705237 -0.268950 12 1 0 -1.377877 -1.704659 -0.122360 13 1 0 -2.812459 -0.714098 0.194038 14 1 0 -1.956283 -0.568756 -1.351813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098872 0.000000 3 H 1.100276 1.768890 0.000000 4 H 1.099990 1.774069 1.769926 0.000000 5 C 1.486578 2.155228 2.132670 2.161984 0.000000 6 H 2.180204 2.603955 2.486105 3.096875 1.089511 7 N 2.561547 3.210949 3.352153 2.708206 1.428490 8 C 2.886650 3.071680 3.907808 3.014264 2.098445 9 H 3.422564 4.131109 4.057175 3.605453 2.119249 10 H 3.108807 2.979287 4.086693 3.517624 2.350380 11 C 3.528569 3.606878 4.607941 3.215426 3.248055 12 H 3.203865 3.095041 4.265552 2.760522 3.402757 13 H 4.498820 4.417255 5.594551 4.260206 4.145038 14 H 3.950206 4.267977 4.946205 3.415658 3.652638 6 7 8 9 10 6 H 0.000000 7 N 2.207405 0.000000 8 C 2.771059 1.399387 0.000000 9 H 2.572536 1.006537 2.120748 0.000000 10 H 2.658892 2.184710 1.086456 2.806063 0.000000 11 C 4.104940 2.475932 1.480807 3.191888 2.196888 12 H 4.304156 3.035803 2.139571 3.919047 2.630363 13 H 4.870260 3.340576 2.141473 3.913422 2.514689 14 H 4.607590 2.624361 2.154230 3.167995 3.102939 11 12 13 14 11 C 0.000000 12 H 1.100888 0.000000 13 H 1.099145 1.771820 0.000000 14 H 1.100456 1.770984 1.773081 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.657181 -0.877817 0.087448 2 1 0 -1.516531 -1.518805 -0.793955 3 1 0 -2.734494 -0.866832 0.310792 4 1 0 -1.155706 -1.365674 0.936269 5 6 0 -1.167809 0.506549 -0.144846 6 1 0 -1.737208 1.074356 -0.879975 7 7 0 0.040535 1.010040 0.426980 8 6 0 0.901593 0.344364 -0.452643 9 1 0 0.127252 1.990512 0.637387 10 1 0 0.724667 0.303416 -1.523815 11 6 0 1.862957 -0.634614 0.104286 12 1 0 1.450948 -1.655073 0.074825 13 1 0 2.801061 -0.644413 -0.468414 14 1 0 2.118909 -0.418659 1.152550 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6412515 3.5524343 2.8647627 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.1368989193 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998867 -0.014618 0.010752 0.043997 Ang= -5.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.921017982806E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0050 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 -0.003127372 0.002556166 -0.006327643 2 1 -0.000308499 0.000320951 -0.000024410 3 1 -0.000064665 0.000180018 -0.000419535 4 1 -0.000249538 0.000171979 0.000338096 5 6 -0.032620717 0.002034509 0.008961227 6 1 0.002668235 0.004544962 -0.009824990 7 7 0.033487378 -0.000500291 0.002797748 8 6 0.009331836 -0.014726075 0.005935443 9 1 -0.001390569 0.001280662 -0.000309795 10 1 -0.002363803 0.002790123 0.000511180 11 6 -0.005618456 0.001495801 -0.001600836 12 1 0.000264549 0.000159607 -0.000159380 13 1 0.000008936 -0.000033760 -0.000001716 14 1 -0.000017314 -0.000274653 0.000124611 ------------------------------------------------------------------- Cartesian Forces: Max 0.033487378 RMS 0.008240966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033764256 RMS 0.005532865 Search for a saddle point. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08680 -0.00014 0.00009 0.00114 0.01769 Eigenvalues --- 0.02249 0.04435 0.04469 0.04476 0.04618 Eigenvalues --- 0.05056 0.07519 0.08929 0.09290 0.10730 Eigenvalues --- 0.10810 0.11487 0.11511 0.12415 0.12649 Eigenvalues --- 0.13644 0.14462 0.16280 0.25791 0.25879 Eigenvalues --- 0.26067 0.26124 0.26225 0.27242 0.27536 Eigenvalues --- 0.27901 0.28328 0.30476 0.42273 0.48197 Eigenvalues --- 0.53341 Eigenvectors required to have negative eigenvalues: D14 D13 A10 D9 D7 1 -0.51387 -0.46562 0.39961 -0.34176 -0.29196 D12 D11 D10 A11 R6 1 -0.27378 -0.22554 -0.09236 -0.08212 0.04320 RFO step: Lambda0=2.916516935D-05 Lambda=-1.09945462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.10327436 RMS(Int)= 0.05777540 Iteration 2 RMS(Cart)= 0.11742226 RMS(Int)= 0.00888187 Iteration 3 RMS(Cart)= 0.00719867 RMS(Int)= 0.00774947 Iteration 4 RMS(Cart)= 0.00002118 RMS(Int)= 0.00774945 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00774945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07657 -0.00013 0.00000 -0.00190 -0.00190 2.07467 R2 2.07922 -0.00002 0.00000 0.00192 0.00192 2.08114 R3 2.07868 -0.00027 0.00000 0.00033 0.00033 2.07901 R4 2.80923 -0.00405 0.00000 -0.01431 -0.01431 2.79492 R5 2.05888 -0.00300 0.00000 -0.02052 -0.02052 2.03836 R6 2.69945 -0.03376 0.00000 -0.00767 -0.00767 2.69179 R7 2.64446 0.00659 0.00000 0.06219 0.06219 2.70665 R8 1.90208 0.00144 0.00000 -0.00500 -0.00500 1.89708 R9 2.05311 0.00049 0.00000 -0.02263 -0.02263 2.03047 R10 2.79832 0.00281 0.00000 -0.00154 -0.00154 2.79678 R11 2.08038 -0.00006 0.00000 0.00369 0.00369 2.08407 R12 2.07708 -0.00001 0.00000 -0.00295 -0.00295 2.07413 R13 2.07956 -0.00015 0.00000 0.00207 0.00207 2.08164 A1 1.86917 0.00049 0.00000 0.00609 0.00610 1.87527 A2 1.87747 0.00014 0.00000 0.00615 0.00614 1.88361 A3 1.95599 -0.00048 0.00000 -0.00798 -0.00798 1.94801 A4 1.86938 0.00015 0.00000 -0.00443 -0.00443 1.86495 A5 1.92276 -0.00002 0.00000 0.00301 0.00302 1.92578 A6 1.96440 -0.00022 0.00000 -0.00227 -0.00227 1.96213 A7 2.00283 0.00855 0.00000 0.10440 0.07618 2.07901 A8 2.14616 -0.00919 0.00000 -0.04461 -0.06971 2.07645 A9 2.12761 0.00115 0.00000 -0.01519 -0.03824 2.08937 A10 1.67217 -0.00987 0.00000 -0.20403 -0.21239 1.45978 A11 2.09427 0.00325 0.00000 0.02088 0.00992 2.10419 A12 2.14332 0.00483 0.00000 -0.00813 -0.01582 2.12751 A13 2.13822 -0.00081 0.00000 0.09294 0.08031 2.21853 A14 2.06866 0.00166 0.00000 -0.07394 -0.08654 1.98212 A15 2.03937 0.00015 0.00000 0.05571 0.04314 2.08251 A16 1.93882 -0.00040 0.00000 0.00213 0.00210 1.94092 A17 1.94338 0.00010 0.00000 0.00163 0.00161 1.94499 A18 1.96008 0.00035 0.00000 -0.00179 -0.00183 1.95824 A19 1.87257 0.00017 0.00000 0.00306 0.00305 1.87561 A20 1.86967 -0.00015 0.00000 -0.02267 -0.02272 1.84695 A21 1.87504 -0.00008 0.00000 0.01746 0.01743 1.89247 D1 1.17091 0.00244 0.00000 0.07928 0.08318 1.25409 D2 -1.84957 -0.00240 0.00000 -0.32871 -0.33263 -2.18220 D3 -0.90834 0.00214 0.00000 0.07476 0.07867 -0.82967 D4 2.35437 -0.00270 0.00000 -0.33323 -0.33714 2.01723 D5 -2.99334 0.00211 0.00000 0.07979 0.08371 -2.90963 D6 0.26937 -0.00272 0.00000 -0.32820 -0.33210 -0.06273 D7 1.33220 0.00020 0.00000 0.37118 0.35967 1.69186 D8 -2.62220 0.00013 0.00000 0.19278 0.18597 -2.43623 D9 -1.67980 -0.00540 0.00000 -0.07322 -0.06641 -1.74620 D10 0.64899 -0.00547 0.00000 -0.25161 -0.24010 0.40889 D11 0.77376 -0.00011 0.00000 -0.03406 -0.02757 0.74619 D12 -2.06989 -0.00409 0.00000 -0.33615 -0.33455 -2.40445 D13 -1.52234 0.00137 0.00000 0.13693 0.13534 -1.38700 D14 1.91719 -0.00261 0.00000 -0.16515 -0.17165 1.74554 D15 1.63875 0.00164 0.00000 -0.07408 -0.07588 1.56287 D16 -2.55843 0.00166 0.00000 -0.06772 -0.06954 -2.62797 D17 -0.45480 0.00187 0.00000 -0.04537 -0.04720 -0.50199 D18 -1.22170 -0.00193 0.00000 -0.36713 -0.36530 -1.58700 D19 0.86430 -0.00191 0.00000 -0.36077 -0.35896 0.50534 D20 2.96793 -0.00170 0.00000 -0.33842 -0.33661 2.63132 Item Value Threshold Converged? Maximum Force 0.033764 0.000450 NO RMS Force 0.005533 0.000300 NO Maximum Displacement 0.465833 0.001800 NO RMS Displacement 0.193623 0.001200 NO Predicted change in Energy=-1.024754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780938 -0.792307 0.210640 2 1 0 1.705512 -1.422902 1.106172 3 1 0 2.848612 -0.577406 0.047139 4 1 0 1.439372 -1.385329 -0.650767 5 6 0 1.020930 0.467002 0.365535 6 1 0 1.396673 1.228400 1.030804 7 7 0 0.036535 0.802943 -0.607665 8 6 0 -0.868498 0.226424 0.341024 9 1 0 -0.062497 1.749202 -0.927955 10 1 0 -0.865868 0.364966 1.406530 11 6 0 -1.902555 -0.634541 -0.275285 12 1 0 -1.557938 -1.679351 -0.351921 13 1 0 -2.827900 -0.635351 0.314992 14 1 0 -2.145530 -0.322248 -1.303321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097869 0.000000 3 H 1.101292 1.772877 0.000000 4 H 1.100165 1.777379 1.767985 0.000000 5 C 1.479007 2.142178 2.128986 2.153855 0.000000 6 H 2.214405 2.670293 2.517272 3.108229 1.078653 7 N 2.501477 3.267584 3.200298 2.599681 1.424433 8 C 2.841535 3.151389 3.814370 2.984570 1.904841 9 H 3.339748 4.162423 3.852073 3.486794 2.119191 10 H 3.126502 3.146217 4.066125 3.551075 2.157334 11 C 3.718754 3.943106 4.762437 3.445743 3.189172 12 H 3.500202 3.583561 4.559738 3.026487 3.431055 13 H 4.612690 4.668835 5.683123 4.439005 4.003902 14 H 4.234404 4.674143 5.179797 3.795720 3.665306 6 7 8 9 10 6 H 0.000000 7 N 2.171536 0.000000 8 C 2.571139 1.432295 0.000000 9 H 2.497428 1.003892 2.139813 0.000000 10 H 2.450670 2.250142 1.074479 2.830430 0.000000 11 C 4.007659 2.436577 1.479990 3.081238 2.214099 12 H 4.369974 2.961340 2.141840 3.784592 2.783944 13 H 4.672577 3.335412 2.140698 3.857262 2.457978 14 H 4.516619 2.551745 2.153072 2.961560 3.074588 11 12 13 14 11 C 0.000000 12 H 1.102842 0.000000 13 H 1.097584 1.774123 0.000000 14 H 1.101554 1.758452 1.783984 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.772868 -0.769509 0.128068 2 1 0 -1.807804 -1.507221 -0.684260 3 1 0 -2.812423 -0.532358 0.403616 4 1 0 -1.312843 -1.251467 1.003543 5 6 0 -1.056737 0.458097 -0.281328 6 1 0 -1.527014 1.131714 -0.980308 7 7 0 0.042832 0.909667 0.503555 8 6 0 0.822457 0.216236 -0.477673 9 1 0 0.170638 1.888179 0.687890 10 1 0 0.677511 0.220674 -1.542321 11 6 0 1.940109 -0.564450 0.098308 12 1 0 1.622533 -1.590376 0.349074 13 1 0 2.779469 -0.641999 -0.604651 14 1 0 2.312343 -0.127053 1.038280 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6815115 3.3537973 2.9091718 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4901743107 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 0.020656 -0.002839 0.010941 Ang= 2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.855224769602E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0046 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 0.006825096 -0.002192330 -0.000916306 2 1 -0.000254812 -0.000357297 -0.000038435 3 1 0.000296636 -0.001196513 -0.000174920 4 1 -0.000562135 -0.000558732 0.000297209 5 6 -0.021178869 -0.013804515 -0.004020247 6 1 0.004567802 0.000726513 0.003311692 7 7 0.000314166 0.011253009 -0.002268100 8 6 0.022840761 0.001962729 -0.004388158 9 1 -0.001491604 0.006584939 0.000679448 10 1 -0.010599421 0.010916242 0.004540802 11 6 0.000502972 -0.014024093 0.002677175 12 1 -0.001123281 -0.000296467 -0.000264707 13 1 -0.000086789 0.000288178 -0.000376804 14 1 -0.000050521 0.000698337 0.000941351 ------------------------------------------------------------------- Cartesian Forces: Max 0.022840761 RMS 0.006768810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021027551 RMS 0.005698157 Search for a saddle point. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08970 -0.00201 0.00009 0.01131 0.01768 Eigenvalues --- 0.02277 0.04435 0.04470 0.04479 0.04622 Eigenvalues --- 0.05323 0.07954 0.09213 0.09617 0.10737 Eigenvalues --- 0.10818 0.11491 0.11518 0.12432 0.12654 Eigenvalues --- 0.13819 0.14598 0.16556 0.25802 0.25879 Eigenvalues --- 0.26079 0.26128 0.26284 0.27260 0.27549 Eigenvalues --- 0.27909 0.28354 0.30510 0.42235 0.48211 Eigenvalues --- 0.53378 Eigenvectors required to have negative eigenvalues: D13 A10 D14 D7 D9 1 0.47356 -0.46380 0.44702 0.35953 0.30976 D11 D12 D8 D18 D4 1 0.22911 0.20257 0.09127 -0.05620 -0.05557 RFO step: Lambda0=7.132448220D-03 Lambda=-8.25916994D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17748930 RMS(Int)= 0.02519092 Iteration 2 RMS(Cart)= 0.04907924 RMS(Int)= 0.00525591 Iteration 3 RMS(Cart)= 0.00132731 RMS(Int)= 0.00513223 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00513223 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00513223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07467 0.00019 0.00000 0.00050 0.00050 2.07517 R2 2.08114 0.00008 0.00000 -0.00205 -0.00205 2.07909 R3 2.07901 0.00024 0.00000 0.00000 0.00000 2.07901 R4 2.79492 0.00699 0.00000 0.01746 0.01746 2.81238 R5 2.03836 0.00415 0.00000 0.01910 0.01910 2.05746 R6 2.69179 -0.00408 0.00000 -0.03778 -0.03778 2.65401 R7 2.70665 -0.00500 0.00000 -0.04250 -0.04250 2.66415 R8 1.89708 0.00614 0.00000 0.00906 0.00906 1.90614 R9 2.03047 0.00588 0.00000 0.03530 0.03530 2.06577 R10 2.79678 0.00705 0.00000 0.01280 0.01280 2.80957 R11 2.08407 -0.00005 0.00000 -0.00248 -0.00248 2.08159 R12 2.07413 -0.00013 0.00000 -0.00217 -0.00217 2.07196 R13 2.08164 -0.00067 0.00000 -0.00330 -0.00330 2.07834 A1 1.87527 -0.00052 0.00000 0.00339 0.00339 1.87866 A2 1.88361 -0.00050 0.00000 -0.00357 -0.00358 1.88003 A3 1.94801 -0.00031 0.00000 -0.00572 -0.00572 1.94229 A4 1.86495 -0.00043 0.00000 -0.00061 -0.00062 1.86433 A5 1.92578 0.00207 0.00000 0.00549 0.00549 1.93127 A6 1.96213 -0.00036 0.00000 0.00119 0.00118 1.96331 A7 2.07901 -0.00380 0.00000 -0.06000 -0.06029 2.01872 A8 2.07645 -0.00044 0.00000 0.03412 0.03398 2.11043 A9 2.08937 0.00393 0.00000 0.03342 0.03348 2.12284 A10 1.45978 -0.02103 0.00000 0.18824 0.17106 1.63084 A11 2.10419 0.01695 0.00000 0.12639 0.11675 2.22093 A12 2.12751 0.00367 0.00000 0.00978 -0.01565 2.11186 A13 2.21853 -0.00181 0.00000 -0.03122 -0.03144 2.18709 A14 1.98212 0.00810 0.00000 0.10109 0.10087 2.08299 A15 2.08251 -0.00629 0.00000 -0.06956 -0.06977 2.01273 A16 1.94092 0.00214 0.00000 0.00801 0.00803 1.94895 A17 1.94499 -0.00019 0.00000 -0.00506 -0.00508 1.93991 A18 1.95824 -0.00123 0.00000 -0.00907 -0.00908 1.94916 A19 1.87561 -0.00057 0.00000 0.00145 0.00146 1.87707 A20 1.84695 0.00004 0.00000 0.00460 0.00462 1.85157 A21 1.89247 -0.00019 0.00000 0.00082 0.00077 1.89323 D1 1.25409 0.00062 0.00000 -0.12420 -0.12382 1.13027 D2 -2.18220 0.00015 0.00000 -0.09028 -0.09067 -2.27287 D3 -0.82967 0.00011 0.00000 -0.12839 -0.12800 -0.95766 D4 2.01723 -0.00037 0.00000 -0.09447 -0.09484 1.92239 D5 -2.90963 -0.00052 0.00000 -0.13213 -0.13174 -3.04137 D6 -0.06273 -0.00099 0.00000 -0.09821 -0.09859 -0.16132 D7 1.69186 0.00355 0.00000 -0.26107 -0.27120 1.42066 D8 -2.43623 -0.00106 0.00000 -0.09760 -0.08858 -2.52481 D9 -1.74620 0.00175 0.00000 -0.24297 -0.25199 -1.99819 D10 0.40889 -0.00286 0.00000 -0.07950 -0.06937 0.33952 D11 0.74619 0.01542 0.00000 0.11269 0.11039 0.85658 D12 -2.40445 0.01536 0.00000 0.15211 0.15010 -2.25435 D13 -1.38700 0.00801 0.00000 -0.16759 -0.16559 -1.55259 D14 1.74554 0.00795 0.00000 -0.12817 -0.12587 1.61967 D15 1.56287 0.00001 0.00000 -0.25890 -0.25879 1.30408 D16 -2.62797 0.00061 0.00000 -0.25504 -0.25495 -2.88293 D17 -0.50199 -0.00066 0.00000 -0.26412 -0.26399 -0.76598 D18 -1.58700 -0.00002 0.00000 -0.22271 -0.22283 -1.80983 D19 0.50534 0.00057 0.00000 -0.21886 -0.21899 0.28635 D20 2.63132 -0.00069 0.00000 -0.22794 -0.22803 2.40330 Item Value Threshold Converged? Maximum Force 0.021028 0.000450 NO RMS Force 0.005698 0.000300 NO Maximum Displacement 0.542452 0.001800 NO RMS Displacement 0.208475 0.001200 NO Predicted change in Energy=-1.893333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.729234 -0.812772 0.267719 2 1 0 1.796059 -1.291440 1.253777 3 1 0 2.748649 -0.747360 -0.140893 4 1 0 1.163792 -1.486002 -0.393640 5 6 0 1.114548 0.539178 0.364019 6 1 0 1.683726 1.276926 0.927189 7 7 0 0.057716 0.913312 -0.481905 8 6 0 -0.914874 0.264086 0.305576 9 1 0 -0.116327 1.826033 -0.874461 10 1 0 -1.021348 0.365404 1.388810 11 6 0 -1.871185 -0.671762 -0.342592 12 1 0 -1.391048 -1.628458 -0.602543 13 1 0 -2.716263 -0.895103 0.319323 14 1 0 -2.264895 -0.262538 -1.284457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098134 0.000000 3 H 1.100204 1.774417 0.000000 4 H 1.100163 1.775273 1.766704 0.000000 5 C 1.488248 2.146460 2.140187 2.162828 0.000000 6 H 2.191759 2.591483 2.524399 3.106234 1.088759 7 N 2.516997 3.300812 3.180447 2.643464 1.404442 8 C 2.855235 3.266176 3.826717 2.805809 2.048816 9 H 3.416718 4.231460 3.920275 3.583221 2.169074 10 H 3.195409 3.271261 4.217951 3.373377 2.375383 11 C 3.654501 4.047354 4.624853 3.142719 3.298526 12 H 3.340487 3.703667 4.257528 2.567322 3.451217 13 H 4.446559 4.625077 5.486246 3.989024 4.090755 14 H 4.320309 4.898226 5.165115 3.747842 3.844588 6 7 8 9 10 6 H 0.000000 7 N 2.182126 0.000000 8 C 2.857442 1.409806 0.000000 9 H 2.605313 1.008688 2.114200 0.000000 10 H 2.891607 2.228038 1.093160 2.841635 0.000000 11 C 4.248191 2.500505 1.486762 3.098611 2.189907 12 H 4.498397 2.928150 2.152474 3.692203 2.842121 13 H 4.944403 3.406948 2.142174 3.948338 2.367577 14 H 4.780475 2.724194 2.151300 3.024329 3.014478 11 12 13 14 11 C 0.000000 12 H 1.101532 0.000000 13 H 1.096436 1.773089 0.000000 14 H 1.099810 1.759078 1.782130 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.698686 -0.860765 0.099061 2 1 0 -1.902733 -1.425548 -0.820333 3 1 0 -2.641962 -0.785397 0.660309 4 1 0 -1.009592 -1.459028 0.713543 5 6 0 -1.160120 0.492541 -0.206534 6 1 0 -1.839802 1.163566 -0.729177 7 7 0 0.002381 0.965792 0.423611 8 6 0 0.861931 0.274658 -0.454489 9 1 0 0.201006 1.913489 0.706223 10 1 0 0.790867 0.283278 -1.545302 11 6 0 1.944735 -0.576475 0.105487 12 1 0 1.549556 -1.518452 0.517660 13 1 0 2.681900 -0.835692 -0.663645 14 1 0 2.466935 -0.076515 0.934299 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1792937 3.3899610 2.8182631 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.9463506475 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.010502 -0.007293 -0.012472 Ang= -2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.863487868080E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0047 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 -0.003026671 -0.000122840 -0.001930549 2 1 -0.000252281 0.000003924 -0.000055252 3 1 -0.000034137 0.000296470 0.000250715 4 1 0.000192704 -0.000246093 0.000659638 5 6 -0.009987051 0.007207163 -0.005952059 6 1 -0.001997390 -0.000271225 -0.001669617 7 7 -0.000875605 -0.007034063 0.012755638 8 6 0.003386522 -0.003276385 0.002174873 9 1 0.006029036 0.000004891 0.000802412 10 1 0.005419952 0.002374854 -0.005347413 11 6 0.002005587 0.000830044 -0.002165798 12 1 0.000279932 0.000515760 0.000841579 13 1 -0.000610868 -0.000272313 -0.000577848 14 1 -0.000529730 -0.000010187 0.000213682 ------------------------------------------------------------------- Cartesian Forces: Max 0.012755638 RMS 0.003650397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018434150 RMS 0.003619813 Search for a saddle point. Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08847 -0.00213 0.00011 0.01110 0.01765 Eigenvalues --- 0.02270 0.04435 0.04469 0.04477 0.04619 Eigenvalues --- 0.05203 0.07779 0.09272 0.09886 0.10739 Eigenvalues --- 0.10822 0.11491 0.11524 0.12433 0.12662 Eigenvalues --- 0.13776 0.14624 0.16454 0.25802 0.25879 Eigenvalues --- 0.26078 0.26128 0.26282 0.27254 0.27557 Eigenvalues --- 0.27905 0.28339 0.30580 0.42399 0.48216 Eigenvalues --- 0.53739 Eigenvectors required to have negative eigenvalues: D13 D14 A10 D7 D9 1 -0.47400 -0.44599 0.41537 -0.38724 -0.33327 D11 D12 A11 D8 D18 1 -0.23352 -0.20551 -0.08681 -0.07395 0.05797 RFO step: Lambda0=7.013547995D-05 Lambda=-4.32621791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18964071 RMS(Int)= 0.03993247 Iteration 2 RMS(Cart)= 0.05635432 RMS(Int)= 0.00320921 Iteration 3 RMS(Cart)= 0.00277411 RMS(Int)= 0.00189687 Iteration 4 RMS(Cart)= 0.00000650 RMS(Int)= 0.00189686 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00189686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07517 -0.00007 0.00000 -0.00003 -0.00003 2.07515 R2 2.07909 -0.00011 0.00000 0.00057 0.00057 2.07966 R3 2.07901 -0.00034 0.00000 -0.00472 -0.00472 2.07429 R4 2.81238 -0.00116 0.00000 0.00995 0.00995 2.82233 R5 2.05746 -0.00209 0.00000 -0.00444 -0.00444 2.05301 R6 2.65401 -0.01843 0.00000 -0.07233 -0.07233 2.58168 R7 2.66415 -0.00965 0.00000 -0.06105 -0.06105 2.60309 R8 1.90614 -0.00135 0.00000 -0.00264 -0.00264 1.90350 R9 2.06577 -0.00561 0.00000 -0.02544 -0.02544 2.04033 R10 2.80957 -0.00067 0.00000 -0.00134 -0.00134 2.80823 R11 2.08159 -0.00052 0.00000 -0.00040 -0.00040 2.08120 R12 2.07196 0.00018 0.00000 -0.00130 -0.00130 2.07066 R13 2.07834 0.00000 0.00000 -0.00054 -0.00054 2.07780 A1 1.87866 0.00018 0.00000 -0.00186 -0.00188 1.87678 A2 1.88003 -0.00041 0.00000 -0.00411 -0.00411 1.87592 A3 1.94229 -0.00032 0.00000 -0.00174 -0.00176 1.94053 A4 1.86433 0.00019 0.00000 0.00158 0.00159 1.86593 A5 1.93127 -0.00039 0.00000 -0.00705 -0.00705 1.92422 A6 1.96331 0.00076 0.00000 0.01281 0.01281 1.97612 A7 2.01872 0.00338 0.00000 0.00789 0.00680 2.02552 A8 2.11043 -0.00329 0.00000 0.00577 0.00469 2.11512 A9 2.12284 -0.00005 0.00000 0.00645 0.00535 2.12819 A10 1.63084 -0.00695 0.00000 0.04709 0.04482 1.67566 A11 2.22093 -0.00221 0.00000 -0.04958 -0.05494 2.16599 A12 2.11186 0.00789 0.00000 0.09484 0.09569 2.20754 A13 2.18709 -0.00533 0.00000 -0.10532 -0.10641 2.08068 A14 2.08299 -0.00090 0.00000 0.01771 0.01609 2.09908 A15 2.01273 0.00622 0.00000 0.08487 0.08268 2.09542 A16 1.94895 -0.00127 0.00000 -0.01931 -0.01925 1.92970 A17 1.93991 0.00116 0.00000 0.02472 0.02475 1.96466 A18 1.94916 0.00042 0.00000 0.00113 0.00110 1.95025 A19 1.87707 -0.00010 0.00000 -0.00776 -0.00764 1.86943 A20 1.85157 0.00057 0.00000 0.01209 0.01209 1.86366 A21 1.89323 -0.00083 0.00000 -0.01186 -0.01191 1.88132 D1 1.13027 -0.00010 0.00000 -0.20034 -0.20038 0.92989 D2 -2.27287 0.00009 0.00000 -0.11678 -0.11673 -2.38959 D3 -0.95766 0.00015 0.00000 -0.19219 -0.19225 -1.14992 D4 1.92239 0.00033 0.00000 -0.10863 -0.10860 1.81379 D5 -3.04137 -0.00032 0.00000 -0.19788 -0.19792 3.04389 D6 -0.16132 -0.00014 0.00000 -0.11433 -0.11427 -0.27560 D7 1.42066 -0.00228 0.00000 -0.21211 -0.20972 1.21094 D8 -2.52481 0.00000 0.00000 -0.05803 -0.06045 -2.58526 D9 -1.99819 -0.00161 0.00000 -0.12332 -0.12090 -2.11910 D10 0.33952 0.00067 0.00000 0.03076 0.02837 0.36789 D11 0.85658 -0.00217 0.00000 0.00293 0.00970 0.86628 D12 -2.25435 -0.00178 0.00000 0.11501 0.11456 -2.13978 D13 -1.55259 0.00162 0.00000 -0.04545 -0.04500 -1.59759 D14 1.61967 0.00201 0.00000 0.06663 0.05987 1.67953 D15 1.30408 -0.00006 0.00000 -0.34022 -0.34249 0.96159 D16 -2.88293 -0.00025 0.00000 -0.34627 -0.34866 3.05160 D17 -0.76598 -0.00021 0.00000 -0.34336 -0.34566 -1.11164 D18 -1.80983 0.00048 0.00000 -0.23587 -0.23350 -2.04333 D19 0.28635 0.00029 0.00000 -0.24192 -0.23967 0.04668 D20 2.40330 0.00033 0.00000 -0.23901 -0.23666 2.16663 Item Value Threshold Converged? Maximum Force 0.018434 0.000450 NO RMS Force 0.003620 0.000300 NO Maximum Displacement 0.628955 0.001800 NO RMS Displacement 0.227575 0.001200 NO Predicted change in Energy=-3.916226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.585228 -0.830685 0.329697 2 1 0 1.807741 -1.178128 1.347361 3 1 0 2.509498 -0.920708 -0.260840 4 1 0 0.858865 -1.529023 -0.105722 5 6 0 1.110776 0.585456 0.334552 6 1 0 1.752296 1.301888 0.839981 7 7 0 0.052373 0.979597 -0.434118 8 6 0 -0.907424 0.299082 0.282254 9 1 0 -0.040858 1.897217 -0.838982 10 1 0 -0.936271 0.403875 1.356467 11 6 0 -1.778225 -0.698677 -0.391937 12 1 0 -1.169341 -1.460002 -0.904342 13 1 0 -2.432637 -1.227932 0.309701 14 1 0 -2.414237 -0.232460 -1.158152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098120 0.000000 3 H 1.100506 1.773426 0.000000 4 H 1.097665 1.770577 1.765984 0.000000 5 C 1.493515 2.149831 2.139964 2.174471 0.000000 6 H 2.199129 2.531992 2.593278 3.115547 1.086408 7 N 2.492024 3.303144 3.111053 2.655456 1.366169 8 C 2.737141 3.269361 3.668541 2.571433 2.039087 9 H 3.383994 4.201804 3.844381 3.617498 2.103368 10 H 2.989373 3.167399 4.030326 3.016057 2.295143 11 C 3.442527 4.014247 4.295469 2.779502 3.243934 12 H 3.083269 3.743346 3.773433 2.180866 3.304193 13 H 4.037504 4.365778 4.984436 3.331248 3.980549 14 H 4.308978 4.999698 5.051933 3.674491 3.914444 6 7 8 9 10 6 H 0.000000 7 N 2.148707 0.000000 8 C 2.896686 1.377498 0.000000 9 H 2.527595 1.007290 2.135917 0.000000 10 H 2.881246 2.124869 1.079697 2.802111 0.000000 11 C 4.240809 2.483842 1.486052 3.155465 2.231910 12 H 4.382541 2.768635 2.137987 3.542410 2.939322 13 H 4.918826 3.406131 2.158425 4.099590 2.449004 14 H 4.868959 2.842090 2.151231 3.204735 2.985400 11 12 13 14 11 C 0.000000 12 H 1.101323 0.000000 13 H 1.095747 1.767391 0.000000 14 H 1.099526 1.766648 1.773667 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.544701 -0.936754 0.084725 2 1 0 -1.934108 -1.395051 -0.834076 3 1 0 -2.329815 -1.013698 0.852051 4 1 0 -0.701788 -1.550522 0.427732 5 6 0 -1.178882 0.493896 -0.138888 6 1 0 -1.953441 1.122914 -0.568626 7 7 0 -0.022261 1.015806 0.367329 8 6 0 0.826614 0.316263 -0.461858 9 1 0 0.083493 1.972858 0.663132 10 1 0 0.641205 0.314363 -1.525515 11 6 0 1.877462 -0.563872 0.112103 12 1 0 1.432395 -1.299815 0.800009 13 1 0 2.419780 -1.127023 -0.655631 14 1 0 2.615146 0.008130 0.693131 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7587952 3.7191435 2.9521793 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.0677089224 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.004283 -0.010863 -0.014474 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.869341135605E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0047 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 0.002549575 0.001077998 0.000395510 2 1 -0.000464948 0.000064877 -0.000070922 3 1 0.000205226 0.000258984 0.000255122 4 1 0.000223546 -0.000811122 -0.000119307 5 6 0.019476413 -0.000780774 0.007008396 6 1 0.001483890 -0.000041524 -0.001229497 7 7 0.007659044 0.014564799 -0.012917827 8 6 -0.021146140 -0.010864942 0.006828208 9 1 -0.002583451 -0.002810477 -0.004059325 10 1 -0.004654528 -0.005086008 0.004171918 11 6 -0.002405990 0.003751495 -0.000938056 12 1 -0.000243925 -0.000317465 -0.000185642 13 1 0.000072082 0.001037454 0.000884073 14 1 -0.000170795 -0.000043294 -0.000022653 ------------------------------------------------------------------- Cartesian Forces: Max 0.021146140 RMS 0.006191448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031169005 RMS 0.006789039 Search for a saddle point. Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09190 -0.00312 0.00010 0.01223 0.01778 Eigenvalues --- 0.02275 0.04434 0.04470 0.04476 0.04618 Eigenvalues --- 0.05170 0.07639 0.09312 0.09857 0.10736 Eigenvalues --- 0.10821 0.11507 0.11533 0.12426 0.12659 Eigenvalues --- 0.13696 0.14628 0.16936 0.25830 0.25879 Eigenvalues --- 0.26086 0.26132 0.26395 0.27313 0.27628 Eigenvalues --- 0.27930 0.28454 0.31045 0.42807 0.48225 Eigenvalues --- 0.54282 Eigenvectors required to have negative eigenvalues: D13 D14 A10 D7 D9 1 -0.48211 -0.43995 0.41253 -0.40737 -0.33862 D11 D12 A11 D8 A13 1 -0.20458 -0.16242 -0.13414 -0.09466 -0.06220 RFO step: Lambda0=3.151245485D-03 Lambda=-7.68527839D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09405006 RMS(Int)= 0.02292130 Iteration 2 RMS(Cart)= 0.02706701 RMS(Int)= 0.00084593 Iteration 3 RMS(Cart)= 0.00058770 RMS(Int)= 0.00066095 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00066095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07515 -0.00018 0.00000 0.00080 0.00080 2.07595 R2 2.07966 0.00001 0.00000 0.00030 0.00030 2.07995 R3 2.07429 0.00042 0.00000 0.00111 0.00111 2.07540 R4 2.82233 0.00024 0.00000 -0.00262 -0.00262 2.81971 R5 2.05301 0.00028 0.00000 0.00081 0.00081 2.05383 R6 2.58168 0.02176 0.00000 0.01643 0.01643 2.59811 R7 2.60309 0.03117 0.00000 0.15492 0.15492 2.75801 R8 1.90350 -0.00069 0.00000 0.00470 0.00470 1.90820 R9 2.04033 0.00378 0.00000 -0.00167 -0.00167 2.03867 R10 2.80823 -0.00124 0.00000 -0.00858 -0.00858 2.79965 R11 2.08120 0.00017 0.00000 -0.00079 -0.00079 2.08040 R12 2.07066 0.00002 0.00000 0.00191 0.00191 2.07258 R13 2.07780 0.00010 0.00000 0.00146 0.00146 2.07927 A1 1.87678 0.00018 0.00000 0.00308 0.00308 1.87986 A2 1.87592 -0.00041 0.00000 -0.01026 -0.01023 1.86569 A3 1.94053 -0.00046 0.00000 -0.01002 -0.01000 1.93053 A4 1.86593 -0.00016 0.00000 0.00235 0.00228 1.86821 A5 1.92422 -0.00041 0.00000 0.00136 0.00132 1.92553 A6 1.97612 0.00122 0.00000 0.01333 0.01332 1.98944 A7 2.02552 -0.00328 0.00000 -0.01287 -0.01349 2.01203 A8 2.11512 0.00512 0.00000 -0.00155 -0.00220 2.11291 A9 2.12819 -0.00197 0.00000 0.00379 0.00307 2.13127 A10 1.67566 0.02393 0.00000 0.00728 0.00592 1.68157 A11 2.16599 -0.00929 0.00000 0.00142 -0.00105 2.16494 A12 2.20754 -0.01078 0.00000 -0.07377 -0.07433 2.13321 A13 2.08068 0.00796 0.00000 0.05668 0.05585 2.13653 A14 2.09908 -0.00198 0.00000 -0.03586 -0.03675 2.06233 A15 2.09542 -0.00571 0.00000 -0.01146 -0.01241 2.08300 A16 1.92970 0.00106 0.00000 0.02137 0.02141 1.95111 A17 1.96466 -0.00206 0.00000 -0.02071 -0.02072 1.94394 A18 1.95025 0.00033 0.00000 -0.00222 -0.00231 1.94794 A19 1.86943 0.00059 0.00000 0.00606 0.00616 1.87559 A20 1.86366 -0.00021 0.00000 -0.00403 -0.00407 1.85959 A21 1.88132 0.00037 0.00000 0.00021 0.00008 1.88140 D1 0.92989 0.00068 0.00000 -0.10259 -0.10273 0.82715 D2 -2.38959 -0.00034 0.00000 -0.16746 -0.16729 -2.55688 D3 -1.14992 0.00101 0.00000 -0.10093 -0.10106 -1.25097 D4 1.81379 -0.00002 0.00000 -0.16579 -0.16561 1.64817 D5 3.04389 0.00068 0.00000 -0.11381 -0.11400 2.92988 D6 -0.27560 -0.00034 0.00000 -0.17868 -0.17856 -0.45415 D7 1.21094 -0.00053 0.00000 0.13687 0.13746 1.34840 D8 -2.58526 0.00228 0.00000 0.02916 0.02886 -2.55639 D9 -2.11910 -0.00168 0.00000 0.06641 0.06671 -2.05238 D10 0.36789 0.00112 0.00000 -0.04129 -0.04188 0.32601 D11 0.86628 -0.00072 0.00000 0.09622 0.09824 0.96452 D12 -2.13978 -0.00249 0.00000 0.01821 0.01841 -2.12137 D13 -1.59759 -0.00502 0.00000 0.16449 0.16429 -1.43330 D14 1.67953 -0.00680 0.00000 0.08648 0.08446 1.76399 D15 0.96159 0.00177 0.00000 -0.21509 -0.21565 0.74594 D16 3.05160 0.00188 0.00000 -0.20643 -0.20713 2.84447 D17 -1.11164 0.00111 0.00000 -0.22273 -0.22330 -1.33494 D18 -2.04333 -0.00109 0.00000 -0.29905 -0.29838 -2.34171 D19 0.04668 -0.00098 0.00000 -0.29038 -0.28986 -0.24318 D20 2.16663 -0.00175 0.00000 -0.30668 -0.30603 1.86060 Item Value Threshold Converged? Maximum Force 0.031169 0.000450 NO RMS Force 0.006789 0.000300 NO Maximum Displacement 0.391585 0.001800 NO RMS Displacement 0.110146 0.001200 NO Predicted change in Energy=-4.100658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650454 -0.845401 0.339051 2 1 0 1.964410 -1.160504 1.343510 3 1 0 2.528229 -0.910347 -0.321820 4 1 0 0.924347 -1.588812 -0.016296 5 6 0 1.124823 0.550802 0.366879 6 1 0 1.741614 1.268380 0.901543 7 7 0 0.107263 0.942504 -0.470607 8 6 0 -0.973374 0.316687 0.284806 9 1 0 0.023382 1.868983 -0.863350 10 1 0 -1.143489 0.523321 1.329893 11 6 0 -1.816314 -0.688840 -0.403115 12 1 0 -1.213847 -1.376143 -1.016823 13 1 0 -2.379824 -1.296820 0.315007 14 1 0 -2.539892 -0.214308 -1.082757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098543 0.000000 3 H 1.100662 1.775893 0.000000 4 H 1.098254 1.764724 1.768077 0.000000 5 C 1.492127 2.141794 2.139816 2.182879 0.000000 6 H 2.189241 2.478800 2.619586 3.110289 1.086838 7 N 2.496716 3.341057 3.052257 2.698442 1.374861 8 C 2.870168 3.454493 3.759632 2.706092 2.112812 9 H 3.385411 4.220854 3.780501 3.672272 2.112874 10 H 3.265162 3.534754 4.273766 3.247964 2.464425 11 C 3.548774 4.191305 4.350946 2.910464 3.283274 12 H 3.213145 3.964719 3.834466 2.370266 3.331235 13 H 4.055551 4.466405 4.964262 3.333552 3.962189 14 H 4.469767 5.202961 5.171977 3.876539 4.014595 6 7 8 9 10 6 H 0.000000 7 N 2.158725 0.000000 8 C 2.942319 1.459477 0.000000 9 H 2.535329 1.009775 2.172879 0.000000 10 H 3.010385 2.232016 1.078815 2.825368 0.000000 11 C 4.265172 2.523091 1.481509 3.184141 2.219312 12 H 4.405494 2.723932 2.148893 3.476367 3.019931 13 H 4.889839 3.437639 2.140658 4.145627 2.423103 14 H 4.946423 2.953027 2.146198 3.310379 2.883560 11 12 13 14 11 C 0.000000 12 H 1.100903 0.000000 13 H 1.096760 1.771881 0.000000 14 H 1.100300 1.764256 1.775162 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.627160 -0.910318 0.069937 2 1 0 -2.109309 -1.323295 -0.826601 3 1 0 -2.361532 -0.940986 0.889214 4 1 0 -0.814302 -1.597519 0.340451 5 6 0 -1.180014 0.492347 -0.173042 6 1 0 -1.918072 1.140885 -0.637676 7 7 0 -0.042283 0.986917 0.419587 8 6 0 0.904765 0.327274 -0.473746 9 1 0 0.071624 1.946959 0.711118 10 1 0 0.866282 0.444044 -1.545532 11 6 0 1.906538 -0.587631 0.121459 12 1 0 1.461708 -1.234160 0.893542 13 1 0 2.352364 -1.241110 -0.638204 14 1 0 2.722447 -0.033270 0.608937 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7551267 3.4938563 2.8413838 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.9331782605 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.006530 0.005167 0.008784 Ang= -1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.892512281016E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0048 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 -0.001733935 0.000361428 0.002821661 2 1 0.000152653 -0.000430423 -0.000056051 3 1 -0.000139029 0.000390870 -0.000047367 4 1 -0.000355192 0.000958831 -0.000761517 5 6 -0.001316835 -0.001462661 0.004368427 6 1 0.000167670 0.000902386 -0.000374718 7 7 -0.029993461 -0.014238902 0.013920967 8 6 0.028168303 0.013864563 -0.020051841 9 1 -0.001561045 -0.002196944 0.001421127 10 1 0.006071168 -0.001226818 -0.001952154 11 6 0.000733964 0.002682973 0.000844878 12 1 -0.000024937 0.000332849 0.000130809 13 1 -0.000416271 -0.000328654 -0.000078782 14 1 0.000246947 0.000390503 -0.000185438 ------------------------------------------------------------------- Cartesian Forces: Max 0.029993461 RMS 0.008137985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043511001 RMS 0.006401264 Search for a saddle point. Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09505 -0.01074 0.00012 0.01274 0.01835 Eigenvalues --- 0.02280 0.04436 0.04470 0.04484 0.04620 Eigenvalues --- 0.05281 0.07965 0.09285 0.09997 0.10738 Eigenvalues --- 0.10821 0.11506 0.11552 0.12431 0.12663 Eigenvalues --- 0.13737 0.14678 0.17360 0.25857 0.25879 Eigenvalues --- 0.26092 0.26134 0.26724 0.27389 0.27738 Eigenvalues --- 0.27941 0.28520 0.33555 0.42922 0.48405 Eigenvalues --- 0.54551 Eigenvectors required to have negative eigenvalues: D13 A10 D14 D7 D9 1 0.47824 -0.43780 0.42232 0.41462 0.34158 D11 D12 A11 D8 A13 1 0.21112 0.15520 0.11036 0.08881 0.06245 RFO step: Lambda0=1.009130477D-04 Lambda=-1.45559504D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15001061 RMS(Int)= 0.03298770 Iteration 2 RMS(Cart)= 0.04253717 RMS(Int)= 0.00184476 Iteration 3 RMS(Cart)= 0.00153746 RMS(Int)= 0.00140057 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00140057 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00140057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07595 0.00012 0.00000 -0.00159 -0.00159 2.07435 R2 2.07995 -0.00011 0.00000 0.00089 0.00089 2.08085 R3 2.07540 -0.00017 0.00000 0.00089 0.00089 2.07629 R4 2.81971 -0.00197 0.00000 -0.00867 -0.00867 2.81104 R5 2.05383 0.00051 0.00000 0.00230 0.00230 2.05612 R6 2.59811 0.00103 0.00000 0.07458 0.07458 2.67269 R7 2.75801 -0.04351 0.00000 -0.21113 -0.21113 2.54688 R8 1.90820 -0.00244 0.00000 -0.01269 -0.01269 1.89551 R9 2.03867 -0.00308 0.00000 0.01051 0.01051 2.04918 R10 2.79965 -0.00273 0.00000 0.01175 0.01175 2.81139 R11 2.08040 -0.00029 0.00000 -0.00292 -0.00292 2.07749 R12 2.07258 0.00034 0.00000 -0.00151 -0.00151 2.07107 R13 2.07927 0.00012 0.00000 0.00183 0.00183 2.08110 A1 1.87986 0.00000 0.00000 0.00343 0.00343 1.88329 A2 1.86569 0.00053 0.00000 0.00312 0.00313 1.86882 A3 1.93053 0.00123 0.00000 0.00757 0.00758 1.93810 A4 1.86821 0.00048 0.00000 -0.00057 -0.00062 1.86759 A5 1.92553 -0.00056 0.00000 -0.00508 -0.00510 1.92043 A6 1.98944 -0.00160 0.00000 -0.00791 -0.00793 1.98151 A7 2.01203 0.00130 0.00000 0.00548 0.00528 2.01731 A8 2.11291 -0.00071 0.00000 0.01267 0.01252 2.12543 A9 2.13127 -0.00040 0.00000 -0.02548 -0.02558 2.10569 A10 1.68157 -0.01193 0.00000 -0.10022 -0.10041 1.58116 A11 2.16494 0.00322 0.00000 0.00309 0.00397 2.16892 A12 2.13321 0.00445 0.00000 0.05699 0.05565 2.18886 A13 2.13653 -0.00476 0.00000 0.03336 0.02861 2.16514 A14 2.06233 0.00154 0.00000 0.02292 0.01859 2.08091 A15 2.08300 0.00320 0.00000 -0.04792 -0.05197 2.03103 A16 1.95111 -0.00031 0.00000 -0.00077 -0.00082 1.95029 A17 1.94394 0.00084 0.00000 0.00889 0.00888 1.95282 A18 1.94794 -0.00070 0.00000 -0.00994 -0.00996 1.93798 A19 1.87559 -0.00004 0.00000 0.00661 0.00658 1.88217 A20 1.85959 0.00015 0.00000 -0.00706 -0.00712 1.85247 A21 1.88140 0.00006 0.00000 0.00227 0.00229 1.88370 D1 0.82715 -0.00019 0.00000 -0.09122 -0.09111 0.73604 D2 -2.55688 0.00059 0.00000 -0.12727 -0.12738 -2.68426 D3 -1.25097 -0.00061 0.00000 -0.09703 -0.09691 -1.34788 D4 1.64817 0.00017 0.00000 -0.13309 -0.13317 1.51500 D5 2.92988 0.00029 0.00000 -0.08711 -0.08703 2.84286 D6 -0.45415 0.00107 0.00000 -0.12316 -0.12329 -0.57745 D7 1.34840 0.00003 0.00000 0.03545 0.03443 1.38283 D8 -2.55639 -0.00361 0.00000 0.01321 0.01390 -2.54250 D9 -2.05238 0.00109 0.00000 0.00172 0.00103 -2.05135 D10 0.32601 -0.00254 0.00000 -0.02052 -0.01950 0.30651 D11 0.96452 -0.00514 0.00000 -0.04565 -0.04411 0.92041 D12 -2.12137 -0.00483 0.00000 -0.21978 -0.22279 -2.34416 D13 -1.43330 -0.00106 0.00000 0.00687 0.00988 -1.42342 D14 1.76399 -0.00075 0.00000 -0.16726 -0.16880 1.59520 D15 0.74594 -0.00046 0.00000 -0.16731 -0.16910 0.57684 D16 2.84447 -0.00014 0.00000 -0.15325 -0.15502 2.68945 D17 -1.33494 0.00003 0.00000 -0.15105 -0.15288 -1.48781 D18 -2.34171 0.00010 0.00000 -0.33853 -0.33672 -2.67843 D19 -0.24318 0.00042 0.00000 -0.32447 -0.32265 -0.56582 D20 1.86060 0.00059 0.00000 -0.32227 -0.32050 1.54010 Item Value Threshold Converged? Maximum Force 0.043511 0.000450 NO RMS Force 0.006401 0.000300 NO Maximum Displacement 0.551265 0.001800 NO RMS Displacement 0.179995 0.001200 NO Predicted change in Energy=-1.107861D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.680183 -0.845543 0.432022 2 1 0 2.058281 -1.080947 1.435304 3 1 0 2.524735 -0.909494 -0.271642 4 1 0 0.973319 -1.641079 0.158769 5 6 0 1.085264 0.517248 0.391531 6 1 0 1.640858 1.288383 0.921180 7 7 0 0.082272 0.864632 -0.543160 8 6 0 -0.852314 0.253414 0.211422 9 1 0 -0.010355 1.771661 -0.961310 10 1 0 -1.007469 0.453461 1.265833 11 6 0 -1.842036 -0.643666 -0.443578 12 1 0 -1.408585 -1.165733 -1.308540 13 1 0 -2.226690 -1.401851 0.248036 14 1 0 -2.699678 -0.070986 -0.829948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097701 0.000000 3 H 1.101136 1.777819 0.000000 4 H 1.098727 1.766475 1.768435 0.000000 5 C 1.487538 2.142534 2.132480 2.173726 0.000000 6 H 2.189626 2.460140 2.652306 3.099778 1.088054 7 N 2.535548 3.406496 3.030986 2.750501 1.414325 8 C 2.769461 3.427823 3.604187 2.631503 1.963735 9 H 3.413071 4.261501 3.753788 3.724109 2.145719 10 H 3.099376 3.432485 4.086312 3.088075 2.268921 11 C 3.635032 4.351308 4.378232 3.046945 3.257946 12 H 3.559855 4.422107 4.075760 2.837678 3.455712 13 H 3.950568 4.457977 4.805051 3.210179 3.830479 14 H 4.623385 5.365591 5.320648 4.115053 4.020425 6 7 8 9 10 6 H 0.000000 7 N 2.180148 0.000000 8 C 2.791204 1.347751 0.000000 9 H 2.550261 1.003061 2.095058 0.000000 10 H 2.798127 2.151524 1.084378 2.773455 0.000000 11 C 4.210216 2.447006 1.487725 3.075208 2.195968 12 H 4.504823 2.632649 2.152603 3.271681 3.067585 13 H 4.759033 3.330802 2.151779 4.055346 2.442252 14 H 4.873867 2.949046 2.145330 3.262677 2.744251 11 12 13 14 11 C 0.000000 12 H 1.099360 0.000000 13 H 1.095963 1.774254 0.000000 14 H 1.101269 1.759103 1.776787 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.696143 -0.844878 0.110795 2 1 0 -2.294212 -1.226070 -0.727032 3 1 0 -2.351107 -0.783248 0.993814 4 1 0 -0.930282 -1.601311 0.330948 5 6 0 -1.133722 0.496458 -0.201090 6 1 0 -1.812128 1.186210 -0.698953 7 7 0 0.053614 0.966059 0.407205 8 6 0 0.796723 0.227989 -0.441013 9 1 0 0.224701 1.925115 0.646104 10 1 0 0.696919 0.259107 -1.520341 11 6 0 1.928803 -0.574738 0.095036 12 1 0 1.719723 -0.948170 1.107669 13 1 0 2.154843 -1.438033 -0.541174 14 1 0 2.842275 0.035001 0.176168 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3843557 3.4740538 2.8767071 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.6484585363 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 0.026484 -0.014665 0.015054 Ang= 3.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.900716273131E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0049 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 0.001003204 -0.000949527 -0.003399460 2 1 -0.000281686 0.000322562 -0.000029576 3 1 0.000551419 -0.000867103 0.000325304 4 1 0.000343417 0.000342480 -0.000594412 5 6 -0.005914712 0.002989233 -0.007627445 6 1 -0.002539620 -0.000588840 0.000091172 7 7 0.049549181 0.022317688 -0.019678406 8 6 -0.040352743 -0.018678799 0.032459275 9 1 0.002213251 0.001674054 -0.004517571 10 1 -0.003225924 -0.000463629 0.004092247 11 6 -0.001457715 -0.004580572 -0.002253472 12 1 -0.000120105 -0.001333672 0.000068359 13 1 -0.000117899 -0.000330979 -0.000119898 14 1 0.000349933 0.000147105 0.001183884 ------------------------------------------------------------------- Cartesian Forces: Max 0.049549181 RMS 0.012519252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062436152 RMS 0.008859992 Search for a saddle point. Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09532 -0.01144 0.00018 0.01355 0.01926 Eigenvalues --- 0.02322 0.04439 0.04470 0.04487 0.04626 Eigenvalues --- 0.05305 0.08568 0.09280 0.10148 0.10741 Eigenvalues --- 0.10823 0.11510 0.11564 0.12435 0.12664 Eigenvalues --- 0.13804 0.14768 0.17375 0.25866 0.25880 Eigenvalues --- 0.26094 0.26135 0.26910 0.27426 0.27835 Eigenvalues --- 0.27942 0.28528 0.38995 0.42937 0.49381 Eigenvalues --- 0.54621 Eigenvectors required to have negative eigenvalues: D13 A10 D14 D7 D9 1 -0.48536 0.44543 -0.41711 -0.40991 -0.33729 D11 D12 A11 D8 A13 1 -0.21269 -0.14444 -0.10831 -0.09209 -0.06105 RFO step: Lambda0=2.135679790D-05 Lambda=-1.56365471D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08467919 RMS(Int)= 0.02983655 Iteration 2 RMS(Cart)= 0.03732090 RMS(Int)= 0.00129928 Iteration 3 RMS(Cart)= 0.00133560 RMS(Int)= 0.00012355 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00012355 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07435 -0.00019 0.00000 -0.00180 -0.00180 2.07255 R2 2.08085 0.00027 0.00000 0.00012 0.00012 2.08096 R3 2.07629 -0.00032 0.00000 -0.00088 -0.00088 2.07542 R4 2.81104 0.00160 0.00000 0.00965 0.00965 2.82069 R5 2.05612 -0.00167 0.00000 -0.00561 -0.00561 2.05051 R6 2.67269 -0.01258 0.00000 -0.04258 -0.04258 2.63011 R7 2.54688 0.06244 0.00000 0.21828 0.21828 2.76516 R8 1.89551 0.00319 0.00000 0.00331 0.00331 1.89882 R9 2.04918 0.00436 0.00000 -0.00570 -0.00570 2.04348 R10 2.81139 0.00507 0.00000 -0.00559 -0.00559 2.80581 R11 2.07749 0.00053 0.00000 -0.00010 -0.00010 2.07739 R12 2.07107 0.00019 0.00000 0.00196 0.00196 2.07303 R13 2.08110 -0.00061 0.00000 -0.00168 -0.00168 2.07942 A1 1.88329 -0.00039 0.00000 -0.00156 -0.00156 1.88173 A2 1.86882 0.00041 0.00000 0.00685 0.00684 1.87566 A3 1.93810 -0.00072 0.00000 -0.00257 -0.00257 1.93553 A4 1.86759 -0.00061 0.00000 -0.00671 -0.00669 1.86090 A5 1.92043 0.00152 0.00000 0.01122 0.01123 1.93166 A6 1.98151 -0.00024 0.00000 -0.00733 -0.00732 1.97419 A7 2.01731 0.00214 0.00000 0.01737 0.01704 2.03435 A8 2.12543 -0.00326 0.00000 -0.03002 -0.03030 2.09513 A9 2.10569 0.00090 0.00000 0.00233 0.00208 2.10777 A10 1.58116 0.00281 0.00000 0.00261 0.00255 1.58371 A11 2.16892 0.00083 0.00000 0.03896 0.03915 2.20807 A12 2.18886 -0.00062 0.00000 -0.02104 -0.02132 2.16753 A13 2.16514 0.00251 0.00000 -0.03435 -0.03434 2.13080 A14 2.08091 0.00053 0.00000 -0.00837 -0.00838 2.07253 A15 2.03103 -0.00289 0.00000 0.04174 0.04171 2.07274 A16 1.95029 0.00130 0.00000 0.01878 0.01881 1.96910 A17 1.95282 0.00007 0.00000 0.00103 0.00097 1.95379 A18 1.93798 -0.00108 0.00000 -0.01992 -0.01993 1.91805 A19 1.88217 -0.00090 0.00000 -0.01031 -0.01034 1.87183 A20 1.85247 0.00063 0.00000 0.01222 0.01230 1.86477 A21 1.88370 -0.00004 0.00000 -0.00163 -0.00171 1.88199 D1 0.73604 0.00076 0.00000 -0.06846 -0.06841 0.66764 D2 -2.68426 0.00011 0.00000 -0.10801 -0.10806 -2.79232 D3 -1.34788 0.00072 0.00000 -0.07215 -0.07211 -1.41999 D4 1.51500 0.00007 0.00000 -0.11170 -0.11177 1.40323 D5 2.84286 0.00059 0.00000 -0.06662 -0.06656 2.77629 D6 -0.57745 -0.00006 0.00000 -0.10618 -0.10622 -0.68367 D7 1.38283 0.00160 0.00000 0.03878 0.03849 1.42131 D8 -2.54250 0.00406 0.00000 0.03914 0.03921 -2.50329 D9 -2.05135 0.00107 0.00000 -0.00077 -0.00083 -2.05219 D10 0.30651 0.00352 0.00000 -0.00040 -0.00011 0.30640 D11 0.92041 0.00341 0.00000 0.00460 0.00431 0.92472 D12 -2.34416 0.00470 0.00000 -0.00222 -0.00225 -2.34641 D13 -1.42342 -0.00014 0.00000 -0.03831 -0.03828 -1.46170 D14 1.59520 0.00115 0.00000 -0.04513 -0.04484 1.55036 D15 0.57684 -0.00040 0.00000 -0.27503 -0.27499 0.30185 D16 2.68945 -0.00059 0.00000 -0.27428 -0.27421 2.41523 D17 -1.48781 -0.00134 0.00000 -0.28950 -0.28935 -1.77716 D18 -2.67843 0.00115 0.00000 -0.28635 -0.28648 -2.96491 D19 -0.56582 0.00096 0.00000 -0.28559 -0.28570 -0.85153 D20 1.54010 0.00021 0.00000 -0.30081 -0.30084 1.23927 Item Value Threshold Converged? Maximum Force 0.062436 0.000450 NO RMS Force 0.008860 0.000300 NO Maximum Displacement 0.361029 0.001800 NO RMS Displacement 0.116862 0.001200 NO Predicted change in Energy=-1.231092D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684785 -0.843542 0.462881 2 1 0 2.109351 -1.051813 1.452437 3 1 0 2.490436 -0.954639 -0.279562 4 1 0 0.948764 -1.629801 0.247816 5 6 0 1.105764 0.531227 0.410551 6 1 0 1.650736 1.307593 0.937491 7 7 0 0.170233 0.856508 -0.567232 8 6 0 -0.897289 0.242439 0.222982 9 1 0 0.084972 1.737029 -1.043745 10 1 0 -1.074100 0.510001 1.255693 11 6 0 -1.865642 -0.653106 -0.458801 12 1 0 -1.506698 -1.003407 -1.437026 13 1 0 -2.094240 -1.542482 0.141334 14 1 0 -2.809287 -0.116505 -0.638900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096747 0.000000 3 H 1.101198 1.776088 0.000000 4 H 1.098264 1.769787 1.763724 0.000000 5 C 1.492647 2.144465 2.145080 2.172826 0.000000 6 H 2.203134 2.458108 2.702593 3.097855 1.085083 7 N 2.499035 3.388352 2.957422 2.729862 1.391792 8 C 2.811407 3.496645 3.627978 2.629412 2.032437 9 H 3.389494 4.255194 3.689892 3.708074 2.147312 10 H 3.173654 3.551384 4.148264 3.112322 2.338059 11 C 3.673051 4.428585 4.370179 3.061719 3.314766 12 H 3.717630 4.628947 4.161632 3.043084 3.548746 13 H 3.856545 4.430566 4.641332 3.046118 3.822665 14 H 4.683929 5.426001 5.377607 4.147201 4.104696 6 7 8 9 10 6 H 0.000000 7 N 2.158601 0.000000 8 C 2.852632 1.463258 0.000000 9 H 2.561510 1.004814 2.191628 0.000000 10 H 2.856945 2.234164 1.081362 2.852448 0.000000 11 C 4.261326 2.536826 1.484769 3.140032 2.217848 12 H 4.576948 2.651024 2.163132 3.193442 3.119020 13 H 4.773012 3.374175 2.150651 4.112003 2.548562 14 H 4.940129 3.135193 2.127773 3.460668 2.644403 11 12 13 14 11 C 0.000000 12 H 1.099307 0.000000 13 H 1.097000 1.768341 0.000000 14 H 1.100383 1.766448 1.775801 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.685145 -0.871472 0.110503 2 1 0 -2.322413 -1.254891 -0.695557 3 1 0 -2.289523 -0.837122 1.030385 4 1 0 -0.891630 -1.610816 0.283382 5 6 0 -1.159456 0.484493 -0.225661 6 1 0 -1.840237 1.155056 -0.739749 7 7 0 -0.032772 0.976452 0.426753 8 6 0 0.840655 0.218370 -0.469663 9 1 0 0.130480 1.928935 0.702026 10 1 0 0.760457 0.289618 -1.545691 11 6 0 1.973310 -0.544363 0.113319 12 1 0 1.866746 -0.705435 1.195528 13 1 0 2.086241 -1.530961 -0.352812 14 1 0 2.913098 0.008280 -0.035771 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1825409 3.3654343 2.8123030 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 116.7951709530 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.009068 0.001570 -0.009952 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.894443888574E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0049 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 0.000300991 0.000562708 0.000219914 2 1 -0.000182041 -0.000277336 0.000166543 3 1 0.000124450 0.000439891 0.000372742 4 1 0.000247826 -0.000143067 -0.000362616 5 6 -0.005329728 -0.003083921 -0.005141707 6 1 -0.000049719 -0.000396768 0.002033856 7 7 -0.031183846 -0.022017966 0.021242114 8 6 0.028785672 0.025258117 -0.021609041 9 1 -0.000482448 0.000265809 0.003409959 10 1 0.001548043 -0.000019758 -0.002332501 11 6 0.006003400 -0.000394385 0.001085586 12 1 0.000585127 0.000132989 0.000399269 13 1 0.000090370 -0.000274273 0.000320456 14 1 -0.000458098 -0.000052039 0.000195427 ------------------------------------------------------------------- Cartesian Forces: Max 0.031183846 RMS 0.009722205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048862137 RMS 0.006957301 Search for a saddle point. Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09498 -0.00715 0.00028 0.01384 0.01919 Eigenvalues --- 0.02385 0.04438 0.04471 0.04487 0.04625 Eigenvalues --- 0.05320 0.08620 0.09294 0.10163 0.10740 Eigenvalues --- 0.10825 0.11509 0.11563 0.12435 0.12666 Eigenvalues --- 0.13798 0.14783 0.17376 0.25867 0.25881 Eigenvalues --- 0.26094 0.26135 0.26982 0.27443 0.27865 Eigenvalues --- 0.27947 0.28536 0.41582 0.43430 0.50851 Eigenvalues --- 0.55356 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 -0.47351 0.43931 -0.41889 -0.40418 -0.34003 D11 D12 A11 D8 D18 1 -0.21458 -0.14525 -0.10837 -0.09166 0.08067 RFO step: Lambda0=1.030672636D-03 Lambda=-9.07283385D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10131698 RMS(Int)= 0.03475601 Iteration 2 RMS(Cart)= 0.05281865 RMS(Int)= 0.00274992 Iteration 3 RMS(Cart)= 0.00244235 RMS(Int)= 0.00153207 Iteration 4 RMS(Cart)= 0.00000351 RMS(Int)= 0.00153207 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07255 0.00013 0.00000 0.00076 0.00076 2.07331 R2 2.08096 -0.00020 0.00000 -0.00078 -0.00078 2.08018 R3 2.07542 0.00001 0.00000 -0.00240 -0.00240 2.07302 R4 2.82069 -0.00033 0.00000 0.00491 0.00491 2.82560 R5 2.05051 0.00068 0.00000 0.00405 0.00405 2.05456 R6 2.63011 -0.00451 0.00000 -0.04098 -0.04098 2.58912 R7 2.76516 -0.04886 0.00000 -0.16378 -0.16378 2.60138 R8 1.89882 -0.00134 0.00000 -0.00188 -0.00188 1.89695 R9 2.04348 -0.00249 0.00000 0.00877 0.00877 2.05225 R10 2.80581 -0.00462 0.00000 0.00050 0.00050 2.80631 R11 2.07739 -0.00021 0.00000 -0.00156 -0.00156 2.07583 R12 2.07303 0.00038 0.00000 0.00394 0.00394 2.07697 R13 2.07942 0.00034 0.00000 -0.00035 -0.00035 2.07907 A1 1.88173 0.00001 0.00000 -0.00111 -0.00112 1.88061 A2 1.87566 -0.00017 0.00000 -0.00504 -0.00507 1.87059 A3 1.93553 0.00023 0.00000 0.00269 0.00267 1.93820 A4 1.86090 0.00006 0.00000 0.00228 0.00231 1.86321 A5 1.93166 -0.00056 0.00000 -0.01075 -0.01074 1.92093 A6 1.97419 0.00042 0.00000 0.01156 0.01156 1.98574 A7 2.03435 -0.00161 0.00000 -0.02585 -0.02614 2.00821 A8 2.09513 0.00058 0.00000 0.01782 0.01760 2.11273 A9 2.10777 0.00119 0.00000 0.01852 0.01841 2.12618 A10 1.58371 -0.00796 0.00000 0.12048 0.11515 1.69886 A11 2.20807 0.00455 0.00000 0.00009 -0.00620 2.20186 A12 2.16753 0.00071 0.00000 0.01709 0.01217 2.17970 A13 2.13080 -0.00060 0.00000 -0.00350 -0.00622 2.12459 A14 2.07253 -0.00161 0.00000 0.03869 0.03598 2.10852 A15 2.07274 0.00249 0.00000 -0.01997 -0.02268 2.05006 A16 1.96910 -0.00087 0.00000 -0.00831 -0.00832 1.96078 A17 1.95379 -0.00027 0.00000 0.00237 0.00236 1.95615 A18 1.91805 0.00050 0.00000 0.00248 0.00248 1.92053 A19 1.87183 0.00030 0.00000 -0.00628 -0.00630 1.86553 A20 1.86477 0.00047 0.00000 0.01903 0.01904 1.88381 A21 1.88199 -0.00007 0.00000 -0.00882 -0.00882 1.87317 D1 0.66764 -0.00016 0.00000 -0.03057 -0.03039 0.63725 D2 -2.79232 0.00062 0.00000 0.00786 0.00766 -2.78466 D3 -1.41999 0.00005 0.00000 -0.02390 -0.02373 -1.44372 D4 1.40323 0.00082 0.00000 0.01453 0.01432 1.41756 D5 2.77629 0.00009 0.00000 -0.02706 -0.02685 2.74945 D6 -0.68367 0.00086 0.00000 0.01137 0.01120 -0.67246 D7 1.42131 0.00317 0.00000 -0.08619 -0.08676 1.33455 D8 -2.50329 -0.00079 0.00000 0.06682 0.06682 -2.43647 D9 -2.05219 0.00346 0.00000 -0.05426 -0.05425 -2.10644 D10 0.30640 -0.00050 0.00000 0.09875 0.09932 0.40573 D11 0.92472 0.00103 0.00000 -0.01908 -0.01777 0.90695 D12 -2.34641 0.00374 0.00000 0.11755 0.11952 -2.22689 D13 -1.46170 0.00206 0.00000 -0.15293 -0.15490 -1.61660 D14 1.55036 0.00477 0.00000 -0.01630 -0.01761 1.53275 D15 0.30185 -0.00096 0.00000 -0.34272 -0.34249 -0.04064 D16 2.41523 -0.00140 0.00000 -0.35518 -0.35494 2.06030 D17 -1.77716 -0.00132 0.00000 -0.36308 -0.36284 -2.14000 D18 -2.96491 0.00143 0.00000 -0.20965 -0.20989 3.10839 D19 -0.85153 0.00099 0.00000 -0.22211 -0.22234 -1.07386 D20 1.23927 0.00107 0.00000 -0.23001 -0.23024 1.00903 Item Value Threshold Converged? Maximum Force 0.048862 0.000450 NO RMS Force 0.006957 0.000300 NO Maximum Displacement 0.503666 0.001800 NO RMS Displacement 0.140840 0.001200 NO Predicted change in Energy=-6.686560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645075 -0.857216 0.504498 2 1 0 2.125676 -1.025966 1.476237 3 1 0 2.398109 -1.036885 -0.278051 4 1 0 0.874959 -1.629333 0.385517 5 6 0 1.120062 0.538936 0.400218 6 1 0 1.735446 1.299058 0.875171 7 7 0 0.145624 0.861573 -0.507288 8 6 0 -0.918088 0.316504 0.175661 9 1 0 0.104868 1.698418 -1.060177 10 1 0 -1.114616 0.560464 1.215497 11 6 0 -1.838134 -0.641346 -0.488693 12 1 0 -1.582492 -0.801782 -1.544901 13 1 0 -1.827711 -1.627861 -0.004269 14 1 0 -2.870993 -0.265062 -0.443500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097146 0.000000 3 H 1.100784 1.775350 0.000000 4 H 1.096996 1.765789 1.763889 0.000000 5 C 1.495244 2.148952 2.139315 2.182128 0.000000 6 H 2.189768 2.432961 2.688062 3.091225 1.087227 7 N 2.495256 3.379020 2.954722 2.744749 1.370106 8 C 2.838231 3.571865 3.610357 2.654306 2.062512 9 H 3.369230 4.235484 3.654115 3.709043 2.123150 10 H 3.182960 3.617214 4.137808 3.072863 2.378850 11 C 3.628467 4.440796 4.259880 3.016826 3.306683 12 H 3.823650 4.788323 4.183942 3.232712 3.589542 13 H 3.593463 4.264204 4.275718 2.730634 3.680758 14 H 4.652335 5.406576 5.327901 4.071937 4.157739 6 7 8 9 10 6 H 0.000000 7 N 2.151771 0.000000 8 C 2.914784 1.376591 0.000000 9 H 2.562000 1.003821 2.117409 0.000000 10 H 2.963815 2.155658 1.086001 2.821484 0.000000 11 C 4.289029 2.488857 1.485035 3.094567 2.207281 12 H 4.612916 2.613384 2.156926 3.055019 3.113587 13 H 4.694290 3.216265 2.154146 3.989227 2.604822 14 H 5.040303 3.220770 2.129653 3.618189 2.553160 11 12 13 14 11 C 0.000000 12 H 1.098484 0.000000 13 H 1.099085 1.765244 0.000000 14 H 1.100196 1.778029 1.771605 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.671943 -0.880502 0.082547 2 1 0 -2.378361 -1.198180 -0.694488 3 1 0 -2.197963 -0.915391 1.048886 4 1 0 -0.878045 -1.636233 0.127199 5 6 0 -1.172082 0.504113 -0.179626 6 1 0 -1.906050 1.186661 -0.600914 7 7 0 -0.008054 0.954109 0.385824 8 6 0 0.861437 0.285062 -0.445658 9 1 0 0.150623 1.869653 0.765637 10 1 0 0.782571 0.351024 -1.526782 11 6 0 1.942823 -0.566797 0.111361 12 1 0 1.966604 -0.546631 1.209402 13 1 0 1.834473 -1.619226 -0.186366 14 1 0 2.921119 -0.221706 -0.255082 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2817896 3.4301202 2.8288457 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3104931046 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.008872 -0.003911 0.004131 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.857917389269E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0046 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 -0.002769340 0.000814469 0.001958875 2 1 -0.000360057 0.000110684 0.000125975 3 1 0.000255388 0.000438286 0.000175781 4 1 -0.000493017 0.000183026 -0.000299591 5 6 0.016454149 0.000892203 0.003806264 6 1 0.000109432 0.000502269 -0.001060150 7 7 0.004421848 0.007681050 -0.004997888 8 6 -0.017827308 -0.007742951 0.005317673 9 1 0.000877623 -0.001075148 -0.003907376 10 1 0.002292004 -0.004524004 0.001045273 11 6 -0.002587485 0.002996912 -0.002074062 12 1 -0.000722806 -0.000045900 -0.000126878 13 1 0.001051091 0.000869326 0.000826186 14 1 -0.000701520 -0.001100222 -0.000790082 ------------------------------------------------------------------- Cartesian Forces: Max 0.017827308 RMS 0.004575718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020155023 RMS 0.003890203 Search for a saddle point. Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09899 -0.00009 0.00036 0.01356 0.01933 Eigenvalues --- 0.02508 0.04438 0.04472 0.04486 0.04629 Eigenvalues --- 0.05300 0.08402 0.09316 0.10025 0.10738 Eigenvalues --- 0.10830 0.11519 0.11567 0.12453 0.12671 Eigenvalues --- 0.13691 0.14812 0.17351 0.25868 0.25880 Eigenvalues --- 0.26096 0.26137 0.27000 0.27446 0.27868 Eigenvalues --- 0.27959 0.28530 0.41657 0.43944 0.51092 Eigenvalues --- 0.56008 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 -0.49245 0.42563 -0.42385 -0.40383 -0.33852 D11 A11 D12 D8 D17 1 -0.20434 -0.14148 -0.11572 -0.07829 -0.06852 RFO step: Lambda0=1.906466575D-03 Lambda=-2.10351372D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07228161 RMS(Int)= 0.00402726 Iteration 2 RMS(Cart)= 0.00478126 RMS(Int)= 0.00068695 Iteration 3 RMS(Cart)= 0.00001346 RMS(Int)= 0.00068686 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 -0.00006 0.00000 0.00109 0.00109 2.07440 R2 2.08018 -0.00002 0.00000 -0.00050 -0.00050 2.07968 R3 2.07302 0.00025 0.00000 0.00306 0.00306 2.07608 R4 2.82560 -0.00249 0.00000 -0.00883 -0.00883 2.81677 R5 2.05456 -0.00005 0.00000 -0.00296 -0.00296 2.05160 R6 2.58912 0.01181 0.00000 0.03575 0.03575 2.62487 R7 2.60138 0.02016 0.00000 0.05186 0.05186 2.65324 R8 1.89695 0.00122 0.00000 0.00584 0.00584 1.90279 R9 2.05225 -0.00043 0.00000 -0.00902 -0.00902 2.04322 R10 2.80631 0.00105 0.00000 -0.00052 -0.00052 2.80579 R11 2.07583 -0.00004 0.00000 0.00013 0.00013 2.07597 R12 2.07697 -0.00041 0.00000 0.00050 0.00050 2.07747 R13 2.07907 0.00025 0.00000 -0.00003 -0.00003 2.07904 A1 1.88061 0.00023 0.00000 -0.00121 -0.00121 1.87939 A2 1.87059 0.00034 0.00000 -0.00040 -0.00042 1.87018 A3 1.93820 -0.00013 0.00000 0.00036 0.00035 1.93854 A4 1.86321 0.00050 0.00000 0.00520 0.00521 1.86842 A5 1.92093 -0.00026 0.00000 0.00528 0.00529 1.92621 A6 1.98574 -0.00061 0.00000 -0.00889 -0.00889 1.97685 A7 2.00821 0.00121 0.00000 0.02924 0.02903 2.03724 A8 2.11273 0.00005 0.00000 -0.01081 -0.01108 2.10165 A9 2.12618 -0.00088 0.00000 -0.00740 -0.00774 2.11844 A10 1.69886 0.00956 0.00000 -0.05973 -0.06205 1.63681 A11 2.20186 -0.00626 0.00000 -0.02424 -0.02587 2.17599 A12 2.17970 -0.00090 0.00000 0.01154 0.00823 2.18793 A13 2.12459 0.00133 0.00000 0.01247 0.01243 2.13701 A14 2.10852 -0.00082 0.00000 -0.02302 -0.02305 2.08546 A15 2.05006 -0.00052 0.00000 0.01065 0.01062 2.06068 A16 1.96078 0.00093 0.00000 0.00920 0.00919 1.96997 A17 1.95615 -0.00285 0.00000 -0.02046 -0.02040 1.93575 A18 1.92053 0.00246 0.00000 0.01580 0.01581 1.93634 A19 1.86553 0.00062 0.00000 0.00554 0.00557 1.87111 A20 1.88381 -0.00124 0.00000 -0.01496 -0.01502 1.86879 A21 1.87317 0.00002 0.00000 0.00440 0.00448 1.87764 D1 0.63725 -0.00030 0.00000 0.06715 0.06698 0.70423 D2 -2.78466 0.00101 0.00000 0.10810 0.10827 -2.67639 D3 -1.44372 -0.00034 0.00000 0.06502 0.06484 -1.37888 D4 1.41756 0.00097 0.00000 0.10597 0.10613 1.52369 D5 2.74945 -0.00039 0.00000 0.06055 0.06039 2.80984 D6 -0.67246 0.00092 0.00000 0.10150 0.10168 -0.57078 D7 1.33455 -0.00524 0.00000 0.03199 0.03102 1.36557 D8 -2.43647 -0.00090 0.00000 -0.06226 -0.06084 -2.49731 D9 -2.10644 -0.00349 0.00000 0.08153 0.08012 -2.02632 D10 0.40573 0.00085 0.00000 -0.01272 -0.01174 0.39399 D11 0.90695 -0.00347 0.00000 0.00137 0.00122 0.90817 D12 -2.22689 -0.00284 0.00000 -0.01486 -0.01503 -2.24192 D13 -1.61660 -0.00490 0.00000 0.11170 0.11187 -1.50473 D14 1.53275 -0.00427 0.00000 0.09547 0.09562 1.62838 D15 -0.04064 0.00002 0.00000 -0.01981 -0.01978 -0.06042 D16 2.06030 -0.00055 0.00000 -0.02071 -0.02070 2.03960 D17 -2.14000 -0.00072 0.00000 -0.01782 -0.01788 -2.15788 D18 3.10839 0.00061 0.00000 -0.03537 -0.03533 3.07306 D19 -1.07386 0.00004 0.00000 -0.03628 -0.03625 -1.11012 D20 1.00903 -0.00013 0.00000 -0.03338 -0.03343 0.97560 Item Value Threshold Converged? Maximum Force 0.020155 0.000450 NO RMS Force 0.003890 0.000300 NO Maximum Displacement 0.272099 0.001800 NO RMS Displacement 0.073504 0.001200 NO Predicted change in Energy=-1.629699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628497 -0.861753 0.486738 2 1 0 1.982058 -1.074412 1.503975 3 1 0 2.474374 -1.015911 -0.200189 4 1 0 0.872066 -1.619800 0.241529 5 6 0 1.119390 0.534904 0.377385 6 1 0 1.685089 1.302783 0.896041 7 7 0 0.158727 0.860942 -0.571410 8 6 0 -0.898731 0.321457 0.178290 9 1 0 0.128324 1.728825 -1.081045 10 1 0 -1.073304 0.589420 1.211135 11 6 0 -1.827141 -0.646310 -0.458889 12 1 0 -1.613200 -0.804886 -1.524678 13 1 0 -1.770023 -1.627431 0.033759 14 1 0 -2.868341 -0.298329 -0.386721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097725 0.000000 3 H 1.100519 1.774817 0.000000 4 H 1.098613 1.767286 1.768386 0.000000 5 C 1.490569 2.145530 2.138831 2.173103 0.000000 6 H 2.203621 2.471605 2.683474 3.103367 1.085660 7 N 2.499515 3.373033 3.003765 2.706253 1.389023 8 C 2.807491 3.464800 3.648238 2.628346 2.039121 9 H 3.379283 4.239905 3.716643 3.676363 2.129478 10 H 3.151250 3.491322 4.141852 3.099235 2.346490 11 C 3.589159 4.306519 4.325109 2.953640 3.282783 12 H 3.815446 4.708637 4.301983 3.155965 3.588861 13 H 3.513031 4.067612 4.294600 2.650256 3.625255 14 H 4.615401 5.263402 5.393915 4.016420 4.144892 6 7 8 9 10 6 H 0.000000 7 N 2.162965 0.000000 8 C 2.855573 1.404034 0.000000 9 H 2.552234 1.006913 2.149757 0.000000 10 H 2.866514 2.183824 1.081226 2.827763 0.000000 11 C 4.239170 2.495625 1.484761 3.138820 2.210041 12 H 4.602267 2.612169 2.163148 3.106349 3.117731 13 H 4.611668 3.205980 2.139673 4.013847 2.605007 14 H 4.994273 3.246715 2.140732 3.683944 2.561913 11 12 13 14 11 C 0.000000 12 H 1.098555 0.000000 13 H 1.099347 1.769152 0.000000 14 H 1.100180 1.768311 1.774717 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.648091 -0.886575 0.094709 2 1 0 -2.233082 -1.283072 -0.745277 3 1 0 -2.296681 -0.887794 0.983794 4 1 0 -0.834831 -1.599392 0.288229 5 6 0 -1.165003 0.493872 -0.193027 6 1 0 -1.860243 1.159732 -0.694954 7 7 0 -0.011123 0.975487 0.411944 8 6 0 0.845741 0.279562 -0.455687 9 1 0 0.119461 1.924253 0.722855 10 1 0 0.756190 0.340339 -1.531482 11 6 0 1.926821 -0.567402 0.108611 12 1 0 1.983324 -0.513685 1.204396 13 1 0 1.777487 -1.623436 -0.157948 14 1 0 2.909420 -0.262098 -0.280856 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0683309 3.4869636 2.8642981 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3192043311 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008188 0.001609 -0.001695 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.858815637715E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0046 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 0.000047412 0.000078197 0.001114589 2 1 -0.000210410 0.000054994 -0.000015141 3 1 0.000202204 0.000046490 0.000007131 4 1 0.000532994 -0.000049476 -0.000664049 5 6 -0.001749289 -0.000059586 0.000066311 6 1 0.000837798 -0.000494110 -0.000742191 7 7 0.000773365 -0.000303913 0.002291851 8 6 0.000227403 0.003415959 -0.003368829 9 1 -0.001391379 -0.001311833 -0.000348642 10 1 0.000406781 -0.001204576 0.001118241 11 6 -0.000126551 0.000108921 0.000233745 12 1 0.000447058 0.000162588 0.000063844 13 1 -0.000246072 -0.000302970 -0.000194277 14 1 0.000248685 -0.000140685 0.000437417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415959 RMS 0.001012628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002417553 RMS 0.000597993 Search for a saddle point. Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09862 -0.00348 0.00012 0.01454 0.01991 Eigenvalues --- 0.02611 0.04439 0.04472 0.04488 0.04649 Eigenvalues --- 0.05316 0.08564 0.09400 0.10320 0.10741 Eigenvalues --- 0.10842 0.11542 0.11635 0.12521 0.12669 Eigenvalues --- 0.13834 0.14864 0.17366 0.25869 0.25881 Eigenvalues --- 0.26098 0.26144 0.27058 0.27449 0.27876 Eigenvalues --- 0.27959 0.28549 0.41687 0.44013 0.51192 Eigenvalues --- 0.56117 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48279 -0.44371 0.42734 0.39953 0.33527 D11 A11 D12 D8 D17 1 0.20161 0.13238 0.11835 0.08627 0.06512 RFO step: Lambda0=6.432324906D-06 Lambda=-3.74497824D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09887474 RMS(Int)= 0.03578356 Iteration 2 RMS(Cart)= 0.04531391 RMS(Int)= 0.00197047 Iteration 3 RMS(Cart)= 0.00205758 RMS(Int)= 0.00015263 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00015260 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07440 -0.00009 0.00000 0.00122 0.00122 2.07562 R2 2.07968 0.00014 0.00000 0.00004 0.00004 2.07972 R3 2.07608 -0.00018 0.00000 -0.00150 -0.00150 2.07458 R4 2.81677 0.00011 0.00000 -0.00132 -0.00132 2.81545 R5 2.05160 -0.00027 0.00000 -0.00122 -0.00122 2.05038 R6 2.62487 -0.00029 0.00000 0.00055 0.00055 2.62543 R7 2.65324 -0.00242 0.00000 -0.00352 -0.00352 2.64972 R8 1.90279 -0.00091 0.00000 -0.00503 -0.00503 1.89776 R9 2.04322 0.00070 0.00000 0.00482 0.00482 2.04804 R10 2.80579 -0.00032 0.00000 0.00105 0.00105 2.80684 R11 2.07597 0.00000 0.00000 0.00272 0.00272 2.07869 R12 2.07747 0.00017 0.00000 -0.00118 -0.00118 2.07628 R13 2.07904 -0.00025 0.00000 -0.00181 -0.00181 2.07723 A1 1.87939 0.00007 0.00000 -0.00028 -0.00028 1.87911 A2 1.87018 0.00011 0.00000 0.00001 0.00001 1.87019 A3 1.93854 -0.00010 0.00000 -0.00437 -0.00437 1.93418 A4 1.86842 -0.00034 0.00000 -0.00132 -0.00132 1.86710 A5 1.92621 -0.00021 0.00000 0.00076 0.00076 1.92697 A6 1.97685 0.00045 0.00000 0.00506 0.00505 1.98190 A7 2.03724 -0.00128 0.00000 -0.01897 -0.01922 2.01802 A8 2.10165 0.00129 0.00000 0.01203 0.01176 2.11341 A9 2.11844 -0.00007 0.00000 -0.00242 -0.00273 2.11571 A10 1.63681 0.00015 0.00000 -0.02377 -0.02410 1.61271 A11 2.17599 0.00089 0.00000 0.00918 0.00856 2.18455 A12 2.18793 -0.00097 0.00000 -0.01821 -0.01831 2.16962 A13 2.13701 0.00061 0.00000 0.01945 0.01939 2.15640 A14 2.08546 -0.00030 0.00000 -0.01192 -0.01198 2.07348 A15 2.06068 -0.00030 0.00000 -0.00738 -0.00745 2.05323 A16 1.96997 -0.00068 0.00000 -0.01466 -0.01465 1.95533 A17 1.93575 0.00067 0.00000 0.01398 0.01399 1.94974 A18 1.93634 -0.00020 0.00000 -0.00012 -0.00015 1.93619 A19 1.87111 -0.00005 0.00000 -0.00232 -0.00228 1.86883 A20 1.86879 0.00052 0.00000 0.00387 0.00384 1.87263 A21 1.87764 -0.00025 0.00000 -0.00061 -0.00065 1.87700 D1 0.70423 0.00031 0.00000 0.31984 0.31976 1.02399 D2 -2.67639 0.00006 0.00000 0.27683 0.27691 -2.39948 D3 -1.37888 0.00043 0.00000 0.32251 0.32242 -1.05645 D4 1.52369 0.00018 0.00000 0.27949 0.27957 1.80326 D5 2.80984 0.00070 0.00000 0.32023 0.32014 3.12998 D6 -0.57078 0.00045 0.00000 0.27721 0.27729 -0.29349 D7 1.36557 0.00047 0.00000 0.05059 0.05079 1.41636 D8 -2.49731 -0.00003 0.00000 0.00464 0.00461 -2.49271 D9 -2.02632 0.00006 0.00000 0.00339 0.00343 -2.02289 D10 0.39399 -0.00044 0.00000 -0.04256 -0.04276 0.35123 D11 0.90817 -0.00060 0.00000 -0.02489 -0.02471 0.88345 D12 -2.24192 0.00009 0.00000 -0.00368 -0.00331 -2.24522 D13 -1.50473 -0.00126 0.00000 0.00455 0.00417 -1.50056 D14 1.62838 -0.00056 0.00000 0.02576 0.02558 1.65395 D15 -0.06042 -0.00039 0.00000 -0.06160 -0.06150 -0.12192 D16 2.03960 -0.00044 0.00000 -0.06473 -0.06470 1.97490 D17 -2.15788 -0.00044 0.00000 -0.05640 -0.05633 -2.21421 D18 3.07306 0.00027 0.00000 -0.04119 -0.04123 3.03183 D19 -1.11012 0.00022 0.00000 -0.04432 -0.04442 -1.15454 D20 0.97560 0.00022 0.00000 -0.03599 -0.03606 0.93954 Item Value Threshold Converged? Maximum Force 0.002418 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.505801 0.001800 NO RMS Displacement 0.139166 0.001200 NO Predicted change in Energy=-1.775361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640562 -0.866283 0.472950 2 1 0 1.720654 -1.158350 1.528745 3 1 0 2.646297 -0.932249 0.030978 4 1 0 1.020869 -1.622661 -0.026130 5 6 0 1.107026 0.518948 0.345716 6 1 0 1.688123 1.292543 0.836767 7 7 0 0.151812 0.834635 -0.612463 8 6 0 -0.892974 0.339218 0.180678 9 1 0 0.112038 1.695684 -1.127764 10 1 0 -1.043318 0.619562 1.216717 11 6 0 -1.842917 -0.635336 -0.414315 12 1 0 -1.674651 -0.769657 -1.493033 13 1 0 -1.753924 -1.626228 0.051947 14 1 0 -2.881813 -0.300325 -0.284872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098372 0.000000 3 H 1.100542 1.775174 0.000000 4 H 1.097820 1.767178 1.766903 0.000000 5 C 1.489870 2.142294 2.138781 2.175358 0.000000 6 H 2.189784 2.546914 2.552859 3.112593 1.085013 7 N 2.507513 3.319341 3.123835 2.671582 1.389317 8 C 2.820897 3.300158 3.763705 2.748552 2.014830 9 H 3.385609 4.217842 3.830298 3.612615 2.132101 10 H 3.156602 3.301192 4.174608 3.291367 2.322229 11 C 3.602110 4.092439 4.521005 3.053976 3.257634 12 H 3.855524 4.561833 4.584718 3.185161 3.574805 13 H 3.503898 3.804278 4.454660 2.775894 3.587913 14 H 4.620225 5.020768 5.573068 4.128735 4.120642 6 7 8 9 10 6 H 0.000000 7 N 2.161064 0.000000 8 C 2.828664 1.402173 0.000000 9 H 2.550676 1.004252 2.135900 0.000000 10 H 2.838668 2.195562 1.083777 2.826566 0.000000 11 C 4.213094 2.485764 1.485316 3.124822 2.207802 12 H 4.581363 2.585561 2.154515 3.066527 3.109864 13 H 4.580705 3.182628 2.149602 3.988563 2.627779 14 H 4.967858 3.255508 2.140381 3.695627 2.545786 11 12 13 14 11 C 0.000000 12 H 1.099995 0.000000 13 H 1.098722 1.768322 0.000000 14 H 1.099224 1.771205 1.773020 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.669772 -0.868921 0.097988 2 1 0 -1.983662 -1.378839 -0.822814 3 1 0 -2.547674 -0.801412 0.758234 4 1 0 -0.942278 -1.521758 0.597753 5 6 0 -1.140810 0.490831 -0.203655 6 1 0 -1.829139 1.160799 -0.708233 7 7 0 0.002679 0.970972 0.422521 8 6 0 0.846669 0.278488 -0.457387 9 1 0 0.146444 1.920909 0.714880 10 1 0 0.753601 0.323008 -1.536242 11 6 0 1.920603 -0.578524 0.106846 12 1 0 2.003870 -0.470700 1.198372 13 1 0 1.741887 -1.642789 -0.099525 14 1 0 2.898058 -0.317269 -0.322829 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1125698 3.4803570 2.8712307 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3583159887 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.007349 0.004792 0.004452 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.853461128260E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0046 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 -0.000220136 -0.000468097 0.000453218 2 1 0.000007007 -0.000145471 0.000047929 3 1 -0.000051399 0.000016280 0.000102044 4 1 -0.000628589 0.000495572 -0.000634873 5 6 0.001091879 -0.001289359 0.000921831 6 1 0.000037030 0.000731115 0.001049017 7 7 -0.000013473 0.001567936 -0.003587342 8 6 -0.000193549 -0.001841969 0.003007474 9 1 0.000271040 0.001005139 -0.000787632 10 1 -0.000179531 0.000636118 -0.000254863 11 6 0.000007983 -0.000285384 -0.001157346 12 1 -0.000393552 -0.000449389 0.000111501 13 1 0.000279062 0.000102807 0.000310156 14 1 -0.000013772 -0.000075296 0.000418885 ------------------------------------------------------------------- Cartesian Forces: Max 0.003587342 RMS 0.000964357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004605098 RMS 0.001072486 Search for a saddle point. Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09841 -0.00030 0.00079 0.01462 0.02003 Eigenvalues --- 0.02622 0.04439 0.04473 0.04489 0.04649 Eigenvalues --- 0.05344 0.08579 0.09395 0.10350 0.10740 Eigenvalues --- 0.10841 0.11543 0.11651 0.12533 0.12675 Eigenvalues --- 0.13862 0.14883 0.17555 0.25870 0.25881 Eigenvalues --- 0.26098 0.26144 0.27076 0.27453 0.27876 Eigenvalues --- 0.27963 0.28594 0.41682 0.44017 0.51205 Eigenvalues --- 0.56133 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.47881 -0.44953 0.43186 0.39657 0.33566 D11 D12 A11 D8 A13 1 0.20442 0.12218 0.12032 0.08579 0.06427 RFO step: Lambda0=9.806388988D-05 Lambda=-9.79875202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14239840 RMS(Int)= 0.04966188 Iteration 2 RMS(Cart)= 0.06883971 RMS(Int)= 0.00383601 Iteration 3 RMS(Cart)= 0.00400927 RMS(Int)= 0.00014361 Iteration 4 RMS(Cart)= 0.00001081 RMS(Int)= 0.00014334 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07562 0.00009 0.00000 0.00042 0.00042 2.07604 R2 2.07972 -0.00009 0.00000 -0.00184 -0.00184 2.07788 R3 2.07458 0.00030 0.00000 0.00491 0.00491 2.07949 R4 2.81545 -0.00023 0.00000 -0.00429 -0.00429 2.81116 R5 2.05038 0.00102 0.00000 -0.00029 -0.00029 2.05009 R6 2.62543 0.00165 0.00000 0.02997 0.02997 2.65540 R7 2.64972 0.00242 0.00000 0.01299 0.01299 2.66272 R8 1.89776 0.00126 0.00000 0.00190 0.00190 1.89966 R9 2.04804 -0.00005 0.00000 -0.00174 -0.00174 2.04630 R10 2.80684 0.00067 0.00000 0.00040 0.00040 2.80724 R11 2.07869 -0.00011 0.00000 -0.00290 -0.00290 2.07579 R12 2.07628 0.00006 0.00000 0.00458 0.00458 2.08087 R13 2.07723 0.00004 0.00000 -0.00127 -0.00127 2.07596 A1 1.87911 -0.00006 0.00000 -0.00091 -0.00094 1.87817 A2 1.87019 0.00049 0.00000 0.00610 0.00610 1.87630 A3 1.93418 0.00049 0.00000 0.00577 0.00576 1.93993 A4 1.86710 0.00040 0.00000 0.00496 0.00496 1.87205 A5 1.92697 0.00021 0.00000 0.00541 0.00539 1.93237 A6 1.98190 -0.00147 0.00000 -0.02055 -0.02054 1.96136 A7 2.01802 0.00133 0.00000 0.02637 0.02590 2.04393 A8 2.11341 -0.00250 0.00000 -0.01867 -0.01917 2.09425 A9 2.11571 0.00126 0.00000 0.00738 0.00683 2.12254 A10 1.61271 -0.00461 0.00000 -0.03736 -0.03749 1.57522 A11 2.18455 0.00218 0.00000 0.00212 0.00208 2.18663 A12 2.16962 0.00205 0.00000 0.01230 0.01207 2.18169 A13 2.15640 -0.00083 0.00000 -0.00118 -0.00122 2.15519 A14 2.07348 0.00115 0.00000 -0.00019 -0.00023 2.07325 A15 2.05323 -0.00032 0.00000 0.00120 0.00117 2.05440 A16 1.95533 0.00114 0.00000 0.01456 0.01451 1.96984 A17 1.94974 -0.00087 0.00000 -0.01943 -0.01943 1.93031 A18 1.93619 -0.00024 0.00000 0.00461 0.00450 1.94069 A19 1.86883 -0.00010 0.00000 -0.00145 -0.00140 1.86744 A20 1.87263 -0.00005 0.00000 0.00730 0.00715 1.87978 A21 1.87700 0.00012 0.00000 -0.00554 -0.00560 1.87139 D1 1.02399 -0.00004 0.00000 0.21596 0.21585 1.23984 D2 -2.39948 0.00055 0.00000 0.27512 0.27526 -2.12422 D3 -1.05645 -0.00041 0.00000 0.20992 0.20979 -0.84666 D4 1.80326 0.00018 0.00000 0.26909 0.26920 2.07246 D5 3.12998 -0.00007 0.00000 0.21369 0.21357 -2.93964 D6 -0.29349 0.00052 0.00000 0.27285 0.27297 -0.02052 D7 1.41636 -0.00022 0.00000 -0.02511 -0.02509 1.39127 D8 -2.49271 -0.00038 0.00000 -0.04506 -0.04483 -2.53754 D9 -2.02289 0.00037 0.00000 0.04007 0.03984 -1.98305 D10 0.35123 0.00020 0.00000 0.02013 0.02010 0.37133 D11 0.88345 0.00056 0.00000 -0.02633 -0.02636 0.85709 D12 -2.24522 0.00074 0.00000 -0.01025 -0.01030 -2.25552 D13 -1.50056 0.00059 0.00000 -0.00026 -0.00021 -1.50077 D14 1.65395 0.00077 0.00000 0.01582 0.01585 1.66981 D15 -0.12192 -0.00001 0.00000 -0.32761 -0.32753 -0.44945 D16 1.97490 0.00004 0.00000 -0.33293 -0.33298 1.64192 D17 -2.21421 -0.00055 0.00000 -0.34987 -0.34991 -2.56412 D18 3.03183 0.00017 0.00000 -0.31247 -0.31238 2.71945 D19 -1.15454 0.00022 0.00000 -0.31779 -0.31783 -1.47237 D20 0.93954 -0.00037 0.00000 -0.33473 -0.33476 0.60478 Item Value Threshold Converged? Maximum Force 0.004605 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.625262 0.001800 NO RMS Displacement 0.201530 0.001200 NO Predicted change in Energy=-9.404372D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.594125 -0.869609 0.499535 2 1 0 1.396311 -1.215077 1.523464 3 1 0 2.677556 -0.943448 0.326985 4 1 0 1.105075 -1.575748 -0.188299 5 6 0 1.124275 0.528308 0.304533 6 1 0 1.686514 1.312505 0.800362 7 7 0 0.177537 0.818498 -0.692462 8 6 0 -0.856679 0.359440 0.147229 9 1 0 0.146867 1.663761 -1.235725 10 1 0 -0.972522 0.671530 1.177646 11 6 0 -1.824872 -0.632490 -0.387072 12 1 0 -1.924490 -0.585718 -1.480005 13 1 0 -1.508200 -1.656864 -0.136272 14 1 0 -2.823712 -0.485588 0.046002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098595 0.000000 3 H 1.099568 1.773961 0.000000 4 H 1.100417 1.773425 1.771445 0.000000 5 C 1.487601 2.144572 2.139919 2.161089 0.000000 6 H 2.204688 2.644950 2.509098 3.107656 1.084861 7 N 2.505450 3.245176 3.223945 2.616663 1.405177 8 C 2.764257 3.073938 3.771028 2.775970 1.994352 9 H 3.394649 4.178749 3.955248 3.536904 2.148715 10 H 3.069628 3.047990 4.081035 3.351488 2.275828 11 C 3.540033 3.790195 4.569293 3.084451 3.243954 12 H 4.047199 4.521575 4.957017 3.439030 3.704133 13 H 3.263195 3.374327 4.271314 2.615051 3.449523 14 H 4.457628 4.530303 5.527436 4.083958 4.084291 6 7 8 9 10 6 H 0.000000 7 N 2.179352 0.000000 8 C 2.793340 1.409049 0.000000 9 H 2.576732 1.005259 2.149633 0.000000 10 H 2.761098 2.200350 1.082857 2.839352 0.000000 11 C 4.186029 2.491641 1.485530 3.143364 2.208011 12 H 4.673615 2.647747 2.163662 3.067630 3.090312 13 H 4.461012 3.046059 2.137833 3.869703 2.726673 14 H 4.913689 3.354619 2.143254 3.884182 2.458953 11 12 13 14 11 C 0.000000 12 H 1.098460 0.000000 13 H 1.101147 1.768126 0.000000 14 H 1.098551 1.774070 1.770786 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.621947 -0.887764 0.111669 2 1 0 -1.656202 -1.515410 -0.789329 3 1 0 -2.635691 -0.860201 0.536657 4 1 0 -0.974773 -1.394279 0.843466 5 6 0 -1.148066 0.485504 -0.208529 6 1 0 -1.824219 1.124104 -0.767036 7 7 0 -0.004752 0.999845 0.426144 8 6 0 0.819471 0.276448 -0.458599 9 1 0 0.132188 1.961242 0.685967 10 1 0 0.690785 0.281170 -1.533773 11 6 0 1.903716 -0.569224 0.103585 12 1 0 2.249217 -0.222288 1.086885 13 1 0 1.558724 -1.607088 0.231422 14 1 0 2.774190 -0.595947 -0.566024 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9068359 3.5765190 2.9201153 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.5570096923 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.020870 -0.001596 -0.004020 Ang= 2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.852905509219E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0046 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 0.002492780 -0.000760475 -0.001480905 2 1 0.000172804 -0.000118532 -0.000075455 3 1 -0.000002327 -0.000401425 -0.000002768 4 1 0.000416204 -0.000183509 0.000444529 5 6 -0.010139144 -0.000422188 -0.004390221 6 1 -0.000250287 -0.000411761 -0.000483435 7 7 0.004333133 -0.001689170 0.003389181 8 6 0.004029885 0.002176929 0.000067661 9 1 0.000185395 0.000829151 0.001439902 10 1 -0.002744031 0.002688721 -0.000114772 11 6 0.001086070 -0.002092456 0.001918876 12 1 0.000674687 0.000490280 0.000044523 13 1 -0.000393124 -0.000337414 -0.000584862 14 1 0.000137954 0.000231850 -0.000172253 ------------------------------------------------------------------- Cartesian Forces: Max 0.010139144 RMS 0.002260627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008699304 RMS 0.001676226 Search for a saddle point. Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09805 0.00015 0.00096 0.01466 0.02019 Eigenvalues --- 0.02633 0.04439 0.04475 0.04490 0.04650 Eigenvalues --- 0.05393 0.08601 0.09436 0.10401 0.10742 Eigenvalues --- 0.10847 0.11547 0.11663 0.12538 0.12676 Eigenvalues --- 0.13895 0.14896 0.17606 0.25870 0.25881 Eigenvalues --- 0.26098 0.26144 0.27086 0.27454 0.27876 Eigenvalues --- 0.27963 0.28597 0.41712 0.44040 0.51204 Eigenvalues --- 0.56163 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.47827 -0.45546 0.42888 0.39757 0.33768 D11 D12 A11 D8 A13 1 0.20243 0.12173 0.11570 0.08347 0.06466 RFO step: Lambda0=3.761980905D-04 Lambda=-7.12692770D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05185435 RMS(Int)= 0.00190638 Iteration 2 RMS(Cart)= 0.00211359 RMS(Int)= 0.00020431 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00020430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07604 -0.00006 0.00000 -0.00036 -0.00036 2.07568 R2 2.07788 0.00003 0.00000 -0.00018 -0.00018 2.07770 R3 2.07949 -0.00035 0.00000 -0.00221 -0.00221 2.07728 R4 2.81116 0.00220 0.00000 0.00507 0.00507 2.81623 R5 2.05009 -0.00065 0.00000 0.00062 0.00062 2.05071 R6 2.65540 -0.00870 0.00000 -0.03038 -0.03038 2.62502 R7 2.66272 -0.00239 0.00000 -0.00970 -0.00970 2.65302 R8 1.89966 -0.00009 0.00000 0.00078 0.00078 1.90044 R9 2.04630 0.00096 0.00000 0.00166 0.00166 2.04796 R10 2.80724 -0.00027 0.00000 -0.00085 -0.00085 2.80639 R11 2.07579 -0.00008 0.00000 0.00121 0.00121 2.07700 R12 2.08087 0.00007 0.00000 -0.00093 -0.00093 2.07994 R13 2.07596 -0.00016 0.00000 -0.00089 -0.00089 2.07507 A1 1.87817 -0.00031 0.00000 -0.00116 -0.00116 1.87701 A2 1.87630 -0.00036 0.00000 -0.00269 -0.00270 1.87360 A3 1.93993 0.00004 0.00000 -0.00013 -0.00013 1.93980 A4 1.87205 -0.00050 0.00000 -0.00111 -0.00111 1.87094 A5 1.93237 0.00038 0.00000 -0.00100 -0.00100 1.93137 A6 1.96136 0.00066 0.00000 0.00576 0.00575 1.96712 A7 2.04393 -0.00095 0.00000 -0.01287 -0.01297 2.03096 A8 2.09425 0.00137 0.00000 0.00976 0.00966 2.10391 A9 2.12254 -0.00067 0.00000 -0.00239 -0.00251 2.12004 A10 1.57522 -0.00124 0.00000 0.05038 0.04968 1.62490 A11 2.18663 0.00202 0.00000 0.00856 0.00809 2.19472 A12 2.18169 -0.00131 0.00000 -0.00798 -0.00897 2.17271 A13 2.15519 0.00115 0.00000 -0.00075 -0.00077 2.15442 A14 2.07325 -0.00098 0.00000 0.00157 0.00155 2.07480 A15 2.05440 -0.00016 0.00000 -0.00115 -0.00117 2.05323 A16 1.96984 -0.00151 0.00000 -0.01070 -0.01069 1.95914 A17 1.93031 0.00137 0.00000 0.00688 0.00686 1.93717 A18 1.94069 -0.00006 0.00000 0.00289 0.00287 1.94355 A19 1.86744 -0.00013 0.00000 -0.00283 -0.00282 1.86462 A20 1.87978 0.00046 0.00000 0.00103 0.00103 1.88081 A21 1.87139 -0.00009 0.00000 0.00304 0.00300 1.87440 D1 1.23984 0.00057 0.00000 -0.04142 -0.04146 1.19839 D2 -2.12422 -0.00078 0.00000 -0.06861 -0.06858 -2.19280 D3 -0.84666 0.00067 0.00000 -0.03922 -0.03926 -0.88592 D4 2.07246 -0.00068 0.00000 -0.06641 -0.06638 2.00608 D5 -2.93964 0.00059 0.00000 -0.04099 -0.04102 -2.98066 D6 -0.02052 -0.00075 0.00000 -0.06818 -0.06815 -0.08867 D7 1.39127 0.00304 0.00000 -0.01362 -0.01395 1.37732 D8 -2.53754 0.00137 0.00000 0.03170 0.03209 -2.50545 D9 -1.98305 0.00162 0.00000 -0.04333 -0.04371 -2.02676 D10 0.37133 -0.00006 0.00000 0.00200 0.00232 0.37366 D11 0.85709 0.00319 0.00000 0.01964 0.01959 0.87668 D12 -2.25552 0.00274 0.00000 0.03295 0.03290 -2.22262 D13 -1.50077 0.00251 0.00000 -0.03698 -0.03693 -1.53771 D14 1.66981 0.00206 0.00000 -0.02367 -0.02362 1.64618 D15 -0.44945 0.00016 0.00000 -0.02224 -0.02223 -0.47169 D16 1.64192 -0.00006 0.00000 -0.02825 -0.02827 1.61365 D17 -2.56412 0.00067 0.00000 -0.01810 -0.01809 -2.58221 D18 2.71945 -0.00030 0.00000 -0.00971 -0.00970 2.70975 D19 -1.47237 -0.00051 0.00000 -0.01572 -0.01574 -1.48810 D20 0.60478 0.00022 0.00000 -0.00557 -0.00556 0.59922 Item Value Threshold Converged? Maximum Force 0.008699 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.184367 0.001800 NO RMS Displacement 0.051451 0.001200 NO Predicted change in Energy=-1.775655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604894 -0.871263 0.507518 2 1 0 1.493873 -1.185956 1.554004 3 1 0 2.669153 -0.959546 0.245995 4 1 0 1.056798 -1.594967 -0.112310 5 6 0 1.130175 0.528040 0.313746 6 1 0 1.727214 1.307785 0.775455 7 7 0 0.173002 0.821843 -0.649114 8 6 0 -0.884913 0.368098 0.154574 9 1 0 0.143238 1.653828 -1.213287 10 1 0 -1.030976 0.680610 1.181940 11 6 0 -1.830958 -0.631959 -0.402511 12 1 0 -1.902132 -0.572585 -1.497696 13 1 0 -1.510432 -1.656360 -0.158978 14 1 0 -2.841150 -0.498067 0.006585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098404 0.000000 3 H 1.099470 1.772972 0.000000 4 H 1.099247 1.770573 1.769698 0.000000 5 C 1.490286 2.146695 2.141484 2.166579 0.000000 6 H 2.198863 2.622848 2.511646 3.108626 1.085188 7 N 2.500944 3.260320 3.194579 2.628731 1.389101 8 C 2.803519 3.167351 3.795046 2.774003 2.027682 9 H 3.387284 4.188853 3.916564 3.549847 2.138521 10 H 3.132246 3.161861 4.154162 3.348453 2.334012 11 C 3.562372 3.897354 4.558384 3.057897 3.259897 12 H 4.050842 4.606728 4.907834 3.423423 3.699673 13 H 3.281136 3.490192 4.256581 2.568388 3.459461 14 H 4.489712 4.654044 5.534774 4.051090 4.113231 6 7 8 9 10 6 H 0.000000 7 N 2.163588 0.000000 8 C 2.844593 1.403916 0.000000 9 H 2.565895 1.005672 2.140383 0.000000 10 H 2.857655 2.195967 1.083734 2.839550 0.000000 11 C 4.220284 2.488012 1.485079 3.127240 2.207554 12 H 4.677088 2.640208 2.156296 3.036666 3.083806 13 H 4.487947 3.035733 2.141966 3.847537 2.736671 14 H 4.972144 3.355177 2.144530 3.876250 2.459161 11 12 13 14 11 C 0.000000 12 H 1.099100 0.000000 13 H 1.100656 1.766398 0.000000 14 H 1.098078 1.774871 1.771966 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.638583 -0.886218 0.097043 2 1 0 -1.766741 -1.464865 -0.827745 3 1 0 -2.612189 -0.856423 0.606984 4 1 0 -0.950321 -1.449253 0.743287 5 6 0 -1.155323 0.493061 -0.194506 6 1 0 -1.855659 1.153159 -0.695938 7 7 0 -0.006877 0.982267 0.414878 8 6 0 0.844509 0.289767 -0.460660 9 1 0 0.138378 1.929446 0.720047 10 1 0 0.744417 0.319814 -1.539344 11 6 0 1.910056 -0.573939 0.108620 12 1 0 2.230951 -0.237280 1.104464 13 1 0 1.559091 -1.611119 0.220535 14 1 0 2.796260 -0.595373 -0.539422 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9930689 3.5305336 2.8901342 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4475318800 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007952 0.000425 0.001531 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851369428903E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0046 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 -0.000478222 0.000087241 0.000116898 2 1 0.000020393 -0.000053924 0.000077700 3 1 -0.000015983 0.000121611 -0.000074775 4 1 0.000064838 -0.000002725 0.000067844 5 6 0.000324529 0.000403763 -0.000151593 6 1 0.000259365 -0.000008157 0.000130951 7 7 -0.001307870 0.000435092 0.000572159 8 6 0.000204335 -0.001321328 -0.000074700 9 1 0.000525268 -0.000138738 0.000093787 10 1 0.000739274 0.000362441 -0.000502327 11 6 -0.000238026 0.000105099 -0.000240080 12 1 -0.000085278 -0.000032902 -0.000048284 13 1 -0.000055200 0.000024740 0.000048054 14 1 0.000042576 0.000017788 -0.000015635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321328 RMS 0.000379961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001186787 RMS 0.000296379 Search for a saddle point. Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10025 -0.00009 0.00039 0.01462 0.02040 Eigenvalues --- 0.02693 0.04441 0.04479 0.04489 0.04649 Eigenvalues --- 0.05313 0.08520 0.09407 0.10530 0.10741 Eigenvalues --- 0.10861 0.11557 0.11693 0.12543 0.12677 Eigenvalues --- 0.13975 0.14874 0.17698 0.25872 0.25882 Eigenvalues --- 0.26098 0.26144 0.27138 0.27454 0.27876 Eigenvalues --- 0.27962 0.28594 0.41776 0.44018 0.51206 Eigenvalues --- 0.56148 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.47641 -0.44585 0.43177 0.39832 0.34495 D11 A11 D12 D8 A13 1 0.19768 0.12741 0.11959 0.07600 0.07386 RFO step: Lambda0=3.213977855D-06 Lambda=-2.42841879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10416048 RMS(Int)= 0.08132231 Iteration 2 RMS(Cart)= 0.08789915 RMS(Int)= 0.01642675 Iteration 3 RMS(Cart)= 0.02070826 RMS(Int)= 0.00059003 Iteration 4 RMS(Cart)= 0.00045617 RMS(Int)= 0.00040982 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00040982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07568 0.00009 0.00000 -0.00085 -0.00085 2.07483 R2 2.07770 -0.00001 0.00000 0.00430 0.00430 2.08200 R3 2.07728 -0.00007 0.00000 -0.00325 -0.00325 2.07402 R4 2.81623 -0.00025 0.00000 -0.00323 -0.00323 2.81300 R5 2.05071 0.00019 0.00000 0.00307 0.00307 2.05378 R6 2.62502 0.00012 0.00000 0.01493 0.01493 2.63995 R7 2.65302 -0.00066 0.00000 -0.00659 -0.00659 2.64643 R8 1.90044 -0.00018 0.00000 -0.00285 -0.00285 1.89759 R9 2.04796 -0.00047 0.00000 -0.00862 -0.00862 2.03934 R10 2.80639 0.00023 0.00000 -0.00046 -0.00046 2.80593 R11 2.07700 0.00005 0.00000 -0.00116 -0.00116 2.07584 R12 2.07994 -0.00003 0.00000 -0.00072 -0.00072 2.07922 R13 2.07507 -0.00004 0.00000 0.00236 0.00236 2.07742 A1 1.87701 0.00006 0.00000 0.00389 0.00388 1.88089 A2 1.87360 -0.00005 0.00000 0.00189 0.00182 1.87541 A3 1.93980 0.00008 0.00000 0.00143 0.00139 1.94119 A4 1.87094 0.00002 0.00000 -0.00832 -0.00828 1.86266 A5 1.93137 -0.00024 0.00000 -0.01379 -0.01378 1.91759 A6 1.96712 0.00012 0.00000 0.01463 0.01461 1.98173 A7 2.03096 -0.00010 0.00000 -0.00560 -0.00561 2.02535 A8 2.10391 -0.00013 0.00000 -0.00207 -0.00207 2.10183 A9 2.12004 0.00025 0.00000 0.00888 0.00888 2.12891 A10 1.62490 -0.00017 0.00000 -0.03736 -0.03749 1.58741 A11 2.19472 -0.00050 0.00000 -0.02537 -0.02490 2.16982 A12 2.17271 0.00068 0.00000 0.03652 0.03572 2.20844 A13 2.15442 -0.00119 0.00000 -0.04079 -0.04146 2.11296 A14 2.07480 0.00065 0.00000 0.01563 0.01493 2.08973 A15 2.05323 0.00055 0.00000 0.02765 0.02693 2.08016 A16 1.95914 0.00014 0.00000 0.01755 0.01754 1.97669 A17 1.93717 0.00001 0.00000 -0.00542 -0.00549 1.93169 A18 1.94355 -0.00008 0.00000 -0.00959 -0.00960 1.93395 A19 1.86462 -0.00001 0.00000 0.00703 0.00699 1.87160 A20 1.88081 -0.00005 0.00000 -0.00762 -0.00758 1.87323 A21 1.87440 -0.00002 0.00000 -0.00214 -0.00221 1.87218 D1 1.19839 -0.00012 0.00000 -0.45040 -0.45042 0.74797 D2 -2.19280 0.00000 0.00000 -0.44388 -0.44391 -2.63672 D3 -0.88592 -0.00010 0.00000 -0.44716 -0.44718 -1.33309 D4 2.00608 0.00003 0.00000 -0.44064 -0.44067 1.56540 D5 -2.98066 -0.00004 0.00000 -0.43676 -0.43671 2.86581 D6 -0.08867 0.00008 0.00000 -0.43024 -0.43020 -0.51887 D7 1.37732 -0.00046 0.00000 0.02257 0.02204 1.39937 D8 -2.50545 -0.00006 0.00000 0.01354 0.01404 -2.49141 D9 -2.02676 -0.00038 0.00000 0.02723 0.02673 -2.00003 D10 0.37366 0.00002 0.00000 0.01821 0.01873 0.39239 D11 0.87668 -0.00027 0.00000 0.02407 0.02279 0.89946 D12 -2.22262 -0.00050 0.00000 -0.04823 -0.04780 -2.27042 D13 -1.53771 0.00008 0.00000 0.07142 0.07099 -1.46672 D14 1.64618 -0.00015 0.00000 -0.00088 0.00040 1.64658 D15 -0.47169 0.00006 0.00000 0.18807 0.18861 -0.28308 D16 1.61365 0.00015 0.00000 0.20508 0.20565 1.81930 D17 -2.58221 0.00009 0.00000 0.19240 0.19302 -2.38919 D18 2.70975 -0.00011 0.00000 0.12162 0.12101 2.83076 D19 -1.48810 -0.00002 0.00000 0.13864 0.13805 -1.35005 D20 0.59922 -0.00009 0.00000 0.12595 0.12542 0.72464 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.728849 0.001800 NO RMS Displacement 0.191057 0.001200 NO Predicted change in Energy=-2.817896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609164 -0.864502 0.516813 2 1 0 1.879564 -1.081167 1.558659 3 1 0 2.512420 -0.998153 -0.099717 4 1 0 0.891982 -1.631111 0.196617 5 6 0 1.098087 0.525938 0.370759 6 1 0 1.645613 1.294659 0.909689 7 7 0 0.175297 0.839019 -0.630268 8 6 0 -0.873397 0.326974 0.143847 9 1 0 0.171429 1.699596 -1.147699 10 1 0 -1.017639 0.643760 1.165345 11 6 0 -1.826754 -0.640779 -0.455572 12 1 0 -1.789778 -0.662801 -1.553214 13 1 0 -1.618123 -1.661531 -0.101813 14 1 0 -2.860080 -0.400400 -0.167526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097954 0.000000 3 H 1.101746 1.776966 0.000000 4 H 1.097526 1.770004 1.764729 0.000000 5 C 1.488575 2.145833 2.131793 2.173860 0.000000 6 H 2.194916 2.473953 2.650894 3.104280 1.086812 7 N 2.504746 3.373877 3.019741 2.701651 1.397003 8 C 2.778817 3.400492 3.644042 2.636938 1.994449 9 H 3.378206 4.239663 3.722413 3.663330 2.131169 10 H 3.097667 3.394680 4.093603 3.124120 2.263083 11 C 3.577864 4.241210 4.368385 2.966080 3.255572 12 H 3.984784 4.829375 4.553464 3.345351 3.668044 13 H 3.381321 3.915073 4.183475 2.527966 3.519395 14 H 4.545090 5.089929 5.406077 3.965503 4.100602 6 7 8 9 10 6 H 0.000000 7 N 2.177362 0.000000 8 C 2.805055 1.400429 0.000000 9 H 2.563208 1.004162 2.154958 0.000000 10 H 2.753532 2.164590 1.079175 2.806928 0.000000 11 C 4.203235 2.495702 1.484837 3.154225 2.220829 12 H 4.658267 2.639851 2.167817 3.097047 3.113498 13 H 4.518203 3.122238 2.137550 3.948867 2.698266 14 H 4.933039 3.311163 2.138442 3.815857 2.502280 11 12 13 14 11 C 0.000000 12 H 1.098486 0.000000 13 H 1.100276 1.770168 0.000000 14 H 1.099324 1.770461 1.771222 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.642867 -0.881140 0.105777 2 1 0 -2.163777 -1.322900 -0.753877 3 1 0 -2.356773 -0.834146 0.943616 4 1 0 -0.850514 -1.579223 0.404809 5 6 0 -1.143492 0.485006 -0.210650 6 1 0 -1.827350 1.128068 -0.758345 7 7 0 -0.004299 0.986412 0.423739 8 6 0 0.825061 0.269765 -0.447915 9 1 0 0.111016 1.942670 0.707669 10 1 0 0.698032 0.335620 -1.517562 11 6 0 1.921271 -0.568073 0.100805 12 1 0 2.164588 -0.333806 1.146074 13 1 0 1.653163 -1.634388 0.059599 14 1 0 2.841868 -0.440132 -0.486261 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0413924 3.5248972 2.8932591 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.5083496230 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.007288 -0.006317 -0.000023 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.859428931881E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0046 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 0.003376818 -0.001092215 -0.001141864 2 1 -0.000457705 0.000125125 -0.000270097 3 1 0.000352160 -0.000699463 0.000488526 4 1 -0.000038729 -0.000158763 -0.000418573 5 6 -0.004265789 -0.002763922 0.000319869 6 1 -0.000777786 0.000078919 -0.001173723 7 7 0.008594924 0.000996333 -0.004676354 8 6 -0.000402557 0.004788438 0.001581581 9 1 -0.002299304 0.000504362 -0.000289361 10 1 -0.005799846 -0.000406685 0.003309369 11 6 0.000716888 -0.001348941 0.002538469 12 1 0.001172556 0.000539611 0.000300471 13 1 -0.000200857 -0.000574914 -0.000634463 14 1 0.000029227 0.000012114 0.000066151 ------------------------------------------------------------------- Cartesian Forces: Max 0.008594924 RMS 0.002325829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006848377 RMS 0.002001094 Search for a saddle point. Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10017 0.00028 0.00084 0.01459 0.02048 Eigenvalues --- 0.02689 0.04441 0.04480 0.04489 0.04649 Eigenvalues --- 0.05342 0.08613 0.09425 0.10599 0.10744 Eigenvalues --- 0.10872 0.11556 0.11727 0.12547 0.12677 Eigenvalues --- 0.14054 0.14877 0.17697 0.25873 0.25883 Eigenvalues --- 0.26098 0.26143 0.27160 0.27458 0.27877 Eigenvalues --- 0.27963 0.28598 0.41820 0.44058 0.51212 Eigenvalues --- 0.56221 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 -0.48145 0.45169 -0.42556 -0.40064 -0.33901 D11 A11 D12 D8 A13 1 -0.19562 -0.12906 -0.11480 -0.08155 -0.07260 RFO step: Lambda0=2.542810755D-04 Lambda=-1.31318449D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05495041 RMS(Int)= 0.00232468 Iteration 2 RMS(Cart)= 0.00251126 RMS(Int)= 0.00024760 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00024758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07483 -0.00039 0.00000 -0.00035 -0.00035 2.07449 R2 2.08200 0.00010 0.00000 -0.00228 -0.00228 2.07971 R3 2.07402 0.00026 0.00000 0.00172 0.00172 2.07574 R4 2.81300 0.00268 0.00000 0.00400 0.00400 2.81700 R5 2.05378 -0.00092 0.00000 -0.00243 -0.00243 2.05135 R6 2.63995 -0.00176 0.00000 -0.01365 -0.01365 2.62630 R7 2.64643 0.00622 0.00000 0.00579 0.00579 2.65222 R8 1.89759 0.00059 0.00000 0.00145 0.00145 1.89904 R9 2.03934 0.00379 0.00000 0.00871 0.00871 2.04806 R10 2.80593 -0.00113 0.00000 0.00053 0.00053 2.80646 R11 2.07584 -0.00027 0.00000 0.00103 0.00103 2.07686 R12 2.07922 0.00029 0.00000 -0.00021 -0.00021 2.07901 R13 2.07742 -0.00001 0.00000 -0.00128 -0.00128 2.07614 A1 1.88089 -0.00035 0.00000 -0.00157 -0.00157 1.87932 A2 1.87541 0.00010 0.00000 -0.00097 -0.00100 1.87441 A3 1.94119 -0.00048 0.00000 -0.00286 -0.00288 1.93831 A4 1.86266 -0.00043 0.00000 0.00289 0.00290 1.86556 A5 1.91759 0.00132 0.00000 0.00906 0.00906 1.92665 A6 1.98173 -0.00019 0.00000 -0.00634 -0.00635 1.97538 A7 2.02535 -0.00004 0.00000 0.00329 0.00326 2.02861 A8 2.10183 0.00130 0.00000 0.00374 0.00372 2.10555 A9 2.12891 -0.00145 0.00000 -0.01006 -0.01008 2.11883 A10 1.58741 0.00007 0.00000 0.03663 0.03634 1.62375 A11 2.16982 0.00351 0.00000 0.02147 0.02169 2.19151 A12 2.20844 -0.00329 0.00000 -0.02450 -0.02532 2.18312 A13 2.11296 0.00685 0.00000 0.03857 0.03840 2.15136 A14 2.08973 -0.00331 0.00000 -0.01041 -0.01058 2.07916 A15 2.08016 -0.00353 0.00000 -0.02734 -0.02750 2.05266 A16 1.97669 -0.00212 0.00000 -0.01673 -0.01672 1.95997 A17 1.93169 0.00134 0.00000 0.00869 0.00866 1.94035 A18 1.93395 0.00025 0.00000 0.00587 0.00584 1.93979 A19 1.87160 -0.00006 0.00000 -0.00476 -0.00476 1.86684 A20 1.87323 0.00081 0.00000 0.00579 0.00581 1.87904 A21 1.87218 -0.00017 0.00000 0.00162 0.00155 1.87374 D1 0.74797 0.00106 0.00000 0.15674 0.15675 0.90472 D2 -2.63672 -0.00004 0.00000 0.14195 0.14192 -2.49480 D3 -1.33309 0.00094 0.00000 0.15464 0.15466 -1.17844 D4 1.56540 -0.00016 0.00000 0.13985 0.13983 1.70523 D5 2.86581 0.00069 0.00000 0.14876 0.14880 3.01461 D6 -0.51887 -0.00041 0.00000 0.13397 0.13397 -0.38490 D7 1.39937 0.00296 0.00000 -0.01284 -0.01334 1.38603 D8 -2.49141 0.00099 0.00000 0.00582 0.00626 -2.48514 D9 -2.00003 0.00202 0.00000 -0.02648 -0.02692 -2.02695 D10 0.39239 0.00005 0.00000 -0.00782 -0.00731 0.38507 D11 0.89946 0.00339 0.00000 -0.00337 -0.00410 0.89537 D12 -2.27042 0.00362 0.00000 0.03003 0.03006 -2.24036 D13 -1.46672 0.00073 0.00000 -0.05519 -0.05522 -1.52194 D14 1.64658 0.00096 0.00000 -0.02180 -0.02107 1.62552 D15 -0.28308 -0.00011 0.00000 -0.02141 -0.02115 -0.30423 D16 1.81930 -0.00068 0.00000 -0.03285 -0.03260 1.78670 D17 -2.38919 0.00014 0.00000 -0.02150 -0.02119 -2.41038 D18 2.83076 0.00029 0.00000 0.01242 0.01214 2.84290 D19 -1.35005 -0.00028 0.00000 0.00099 0.00069 -1.34936 D20 0.72464 0.00053 0.00000 0.01234 0.01210 0.73675 Item Value Threshold Converged? Maximum Force 0.006848 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.179345 0.001800 NO RMS Displacement 0.054890 0.001200 NO Predicted change in Energy=-6.207881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619417 -0.867512 0.508891 2 1 0 1.785799 -1.111896 1.566102 3 1 0 2.577979 -0.990975 -0.017511 4 1 0 0.932307 -1.621599 0.101712 5 6 0 1.117897 0.527732 0.354189 6 1 0 1.696793 1.303000 0.846336 7 7 0 0.170055 0.836378 -0.614219 8 6 0 -0.891333 0.344597 0.161282 9 1 0 0.144635 1.680351 -1.159150 10 1 0 -1.062642 0.639879 1.189898 11 6 0 -1.831922 -0.635329 -0.439224 12 1 0 -1.775047 -0.649357 -1.536690 13 1 0 -1.615536 -1.657107 -0.093530 14 1 0 -2.870617 -0.408660 -0.162165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097771 0.000000 3 H 1.100537 1.774824 0.000000 4 H 1.098436 1.769939 1.766391 0.000000 5 C 1.490692 2.145508 2.139269 2.172052 0.000000 6 H 2.197949 2.521450 2.604812 3.113228 1.085528 7 N 2.503052 3.340688 3.081133 2.671186 1.389778 8 C 2.809610 3.355879 3.721807 2.682375 2.026761 9 H 3.383630 4.232855 3.789523 3.621197 2.136812 10 H 3.151102 3.365094 4.167931 3.205972 2.337892 11 C 3.586722 4.163695 4.444272 2.984343 3.268586 12 H 3.969179 4.745617 4.623142 3.310495 3.651040 13 H 3.383976 3.823704 4.246773 2.555559 3.527837 14 H 4.563033 5.016339 5.481534 4.000385 4.129370 6 7 8 9 10 6 H 0.000000 7 N 2.163767 0.000000 8 C 2.843631 1.403494 0.000000 9 H 2.563896 1.004931 2.144997 0.000000 10 H 2.858715 2.193853 1.083785 2.838684 0.000000 11 C 4.226301 2.490875 1.485116 3.128489 2.207258 12 H 4.641572 2.615681 2.156851 3.042245 3.099022 13 H 4.540607 3.110775 2.143879 3.920762 2.688685 14 H 4.980772 3.316649 2.142330 3.801275 2.489234 11 12 13 14 11 C 0.000000 12 H 1.099029 0.000000 13 H 1.100163 1.767404 0.000000 14 H 1.098648 1.774127 1.771598 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.652530 -0.880831 0.096762 2 1 0 -2.065907 -1.352924 -0.803988 3 1 0 -2.452303 -0.844197 0.851880 4 1 0 -0.873407 -1.548275 0.489251 5 6 0 -1.154219 0.492620 -0.199010 6 1 0 -1.849383 1.157161 -0.702500 7 7 0 -0.005592 0.976936 0.415463 8 6 0 0.844803 0.281011 -0.457642 9 1 0 0.135743 1.921195 0.728965 10 1 0 0.755977 0.327508 -1.536779 11 6 0 1.920846 -0.571908 0.108249 12 1 0 2.132195 -0.333482 1.160080 13 1 0 1.645892 -1.636451 0.069440 14 1 0 2.856938 -0.454436 -0.454740 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0586103 3.4959656 2.8739118 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.3661497374 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001567 0.003568 0.000802 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.853522613412E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0046 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 -0.000176644 0.000227889 0.000097855 2 1 -0.000235986 -0.000020217 0.000026792 3 1 0.000130197 0.000129116 0.000160801 4 1 0.000068358 0.000019951 -0.000282931 5 6 -0.000596870 -0.000237059 -0.000146361 6 1 0.000309759 -0.000037589 -0.000102379 7 7 -0.000322637 -0.000643861 0.001282219 8 6 -0.000007209 0.000989784 -0.000404874 9 1 -0.000234755 -0.000040492 -0.000106147 10 1 0.000881694 -0.000121560 -0.000284949 11 6 0.000246860 -0.000154826 -0.000261870 12 1 -0.000172902 -0.000132971 -0.000060696 13 1 0.000082995 0.000019437 0.000018071 14 1 0.000027141 0.000002398 0.000064471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282219 RMS 0.000355261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001525366 RMS 0.000351223 Search for a saddle point. Step number 21 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09739 -0.00072 0.00013 0.01463 0.02043 Eigenvalues --- 0.02663 0.04441 0.04480 0.04489 0.04649 Eigenvalues --- 0.05315 0.08593 0.09411 0.10537 0.10742 Eigenvalues --- 0.10863 0.11552 0.11744 0.12547 0.12677 Eigenvalues --- 0.13982 0.14880 0.17730 0.25874 0.25883 Eigenvalues --- 0.26098 0.26144 0.27165 0.27459 0.27877 Eigenvalues --- 0.27962 0.28598 0.41834 0.44094 0.51217 Eigenvalues --- 0.56306 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 -0.48036 0.44502 -0.42945 -0.39733 -0.34397 D11 A11 D12 D8 A13 1 -0.20010 -0.13015 -0.11707 -0.07923 -0.07568 RFO step: Lambda0=2.431047451D-06 Lambda=-1.14486796D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10944364 RMS(Int)= 0.05818065 Iteration 2 RMS(Cart)= 0.07762351 RMS(Int)= 0.00582350 Iteration 3 RMS(Cart)= 0.00602320 RMS(Int)= 0.00039497 Iteration 4 RMS(Cart)= 0.00002465 RMS(Int)= 0.00039442 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07449 -0.00001 0.00000 0.00143 0.00143 2.07591 R2 2.07971 0.00002 0.00000 -0.00164 -0.00164 2.07807 R3 2.07574 0.00005 0.00000 0.00216 0.00216 2.07790 R4 2.81700 -0.00041 0.00000 -0.00230 -0.00230 2.81470 R5 2.05135 0.00009 0.00000 0.00168 0.00168 2.05303 R6 2.62630 -0.00053 0.00000 -0.01002 -0.01002 2.61627 R7 2.65222 -0.00153 0.00000 -0.00753 -0.00753 2.64469 R8 1.89904 0.00003 0.00000 0.00281 0.00281 1.90185 R9 2.04806 -0.00044 0.00000 -0.00558 -0.00558 2.04247 R10 2.80646 0.00016 0.00000 -0.00043 -0.00043 2.80603 R11 2.07686 0.00005 0.00000 -0.00060 -0.00060 2.07627 R12 2.07901 0.00000 0.00000 0.00163 0.00163 2.08064 R13 2.07614 -0.00001 0.00000 -0.00050 -0.00050 2.07565 A1 1.87932 0.00007 0.00000 -0.00153 -0.00154 1.87779 A2 1.87441 0.00007 0.00000 0.00036 0.00036 1.87477 A3 1.93831 -0.00005 0.00000 0.00225 0.00225 1.94057 A4 1.86556 0.00005 0.00000 0.00684 0.00685 1.87241 A5 1.92665 -0.00009 0.00000 0.00097 0.00098 1.92763 A6 1.97538 -0.00003 0.00000 -0.00851 -0.00851 1.96687 A7 2.02861 -0.00014 0.00000 -0.00766 -0.00773 2.02089 A8 2.10555 -0.00012 0.00000 0.00120 0.00115 2.10670 A9 2.11883 0.00027 0.00000 0.01057 0.01054 2.12937 A10 1.62375 -0.00106 0.00000 0.00604 0.00604 1.62979 A11 2.19151 0.00060 0.00000 0.00483 0.00484 2.19635 A12 2.18312 0.00025 0.00000 -0.01408 -0.01408 2.16904 A13 2.15136 -0.00079 0.00000 -0.03037 -0.03138 2.11998 A14 2.07916 0.00026 0.00000 0.00611 0.00501 2.08416 A15 2.05266 0.00053 0.00000 0.02382 0.02263 2.07529 A16 1.95997 0.00037 0.00000 0.01105 0.01105 1.97102 A17 1.94035 -0.00018 0.00000 -0.00874 -0.00873 1.93161 A18 1.93979 -0.00011 0.00000 0.00020 0.00018 1.93998 A19 1.86684 -0.00007 0.00000 -0.00322 -0.00320 1.86365 A20 1.87904 -0.00008 0.00000 -0.00084 -0.00086 1.87817 A21 1.87374 0.00005 0.00000 0.00126 0.00125 1.87499 D1 0.90472 0.00018 0.00000 0.36198 0.36201 1.26673 D2 -2.49480 0.00027 0.00000 0.38068 0.38064 -2.11416 D3 -1.17844 0.00019 0.00000 0.36181 0.36184 -0.81659 D4 1.70523 0.00028 0.00000 0.38051 0.38047 2.08571 D5 3.01461 0.00022 0.00000 0.35810 0.35813 -2.91044 D6 -0.38490 0.00030 0.00000 0.37679 0.37676 -0.00814 D7 1.38603 0.00016 0.00000 -0.01913 -0.01918 1.36684 D8 -2.48514 -0.00014 0.00000 -0.02933 -0.02938 -2.51453 D9 -2.02695 0.00018 0.00000 -0.00225 -0.00220 -2.02914 D10 0.38507 -0.00011 0.00000 -0.01246 -0.01240 0.37267 D11 0.89537 -0.00027 0.00000 -0.04631 -0.04546 0.84990 D12 -2.24036 0.00010 0.00000 0.04360 0.04274 -2.19762 D13 -1.52194 -0.00021 0.00000 -0.04802 -0.04717 -1.56911 D14 1.62552 0.00017 0.00000 0.04189 0.04104 1.66656 D15 -0.30423 -0.00021 0.00000 -0.15551 -0.15604 -0.46027 D16 1.78670 -0.00016 0.00000 -0.15817 -0.15873 1.62796 D17 -2.41038 -0.00028 0.00000 -0.16224 -0.16280 -2.57318 D18 2.84290 0.00015 0.00000 -0.07050 -0.06993 2.77297 D19 -1.34936 0.00019 0.00000 -0.07315 -0.07262 -1.42198 D20 0.73675 0.00008 0.00000 -0.07723 -0.07668 0.66007 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.705566 0.001800 NO RMS Displacement 0.175395 0.001200 NO Predicted change in Energy=-1.015610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.591921 -0.871595 0.495341 2 1 0 1.412429 -1.212419 1.524117 3 1 0 2.672106 -0.947591 0.303784 4 1 0 1.089976 -1.580761 -0.178609 5 6 0 1.126940 0.530430 0.303903 6 1 0 1.735115 1.298396 0.773639 7 7 0 0.168816 0.833670 -0.648363 8 6 0 -0.887243 0.378636 0.149325 9 1 0 0.137439 1.670075 -1.207215 10 1 0 -0.986780 0.683726 1.181413 11 6 0 -1.826023 -0.636039 -0.392906 12 1 0 -1.896708 -0.611327 -1.489064 13 1 0 -1.501761 -1.651722 -0.118127 14 1 0 -2.838443 -0.493978 0.008685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098526 0.000000 3 H 1.099668 1.773735 0.000000 4 H 1.099579 1.771703 1.771085 0.000000 5 C 1.489473 2.146614 2.138244 2.165944 0.000000 6 H 2.192444 2.640366 2.478542 3.100407 1.086416 7 N 2.498242 3.233068 3.216510 2.626534 1.384473 8 C 2.798046 3.116088 3.801540 2.802887 2.025800 9 H 3.387373 4.170677 3.944595 3.540238 2.135738 10 H 3.088595 3.077177 4.101083 3.360131 2.293760 11 C 3.539323 3.807199 4.562413 3.072698 3.250566 12 H 4.021957 4.515635 4.919496 3.402554 3.696050 13 H 3.248970 3.373790 4.253819 2.593414 3.442377 14 H 4.472980 4.569749 5.537057 4.080276 4.106193 6 7 8 9 10 6 H 0.000000 7 N 2.165953 0.000000 8 C 2.848243 1.399508 0.000000 9 H 2.571866 1.006415 2.134944 0.000000 10 H 2.820073 2.169324 1.080830 2.818208 0.000000 11 C 4.217175 2.490921 1.484886 3.136311 2.219141 12 H 4.685830 2.657289 2.164108 3.069526 3.104284 13 H 4.469430 3.041242 2.138110 3.861013 2.721824 14 H 4.971437 3.352308 2.142059 3.875231 2.488158 11 12 13 14 11 C 0.000000 12 H 1.098713 0.000000 13 H 1.101027 1.765750 0.000000 14 H 1.098385 1.773101 1.772898 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.622686 -0.893846 0.096746 2 1 0 -1.674157 -1.493799 -0.822039 3 1 0 -2.629752 -0.874763 0.538021 4 1 0 -0.967421 -1.426248 0.801195 5 6 0 -1.153935 0.490576 -0.189920 6 1 0 -1.867564 1.136355 -0.693907 7 7 0 -0.011203 0.988920 0.412229 8 6 0 0.845513 0.302650 -0.455927 9 1 0 0.129533 1.938628 0.714089 10 1 0 0.702804 0.328876 -1.526973 11 6 0 1.902333 -0.576108 0.106037 12 1 0 2.218870 -0.274240 1.113931 13 1 0 1.544197 -1.614412 0.183002 14 1 0 2.794561 -0.582476 -0.534541 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9384117 3.5672905 2.9036201 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.5716147843 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007896 0.003459 -0.002536 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.853638784193E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0046 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 -0.000124609 -0.000907949 -0.000055906 2 1 0.000132420 -0.000218160 0.000031173 3 1 -0.000125301 -0.000235866 -0.000024658 4 1 0.000080415 0.000054301 0.000305627 5 6 0.005161736 0.001207404 0.001973015 6 1 -0.000282108 0.000397883 -0.000655226 7 7 -0.000147638 0.003066980 -0.005279429 8 6 -0.001497410 -0.003711103 0.000905931 9 1 0.000897497 -0.000579544 -0.000244424 10 1 -0.003453319 -0.000500742 0.002028706 11 6 -0.000884278 0.000864579 0.000919713 12 1 0.000509748 0.000681423 0.000147448 13 1 -0.000200410 -0.000033399 -0.000006237 14 1 -0.000066743 -0.000085806 -0.000045733 ------------------------------------------------------------------- Cartesian Forces: Max 0.005279429 RMS 0.001607648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007376834 RMS 0.001662674 Search for a saddle point. Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10468 -0.00139 0.00091 0.01477 0.02075 Eigenvalues --- 0.02590 0.04442 0.04485 0.04494 0.04647 Eigenvalues --- 0.05427 0.08936 0.09441 0.10526 0.10742 Eigenvalues --- 0.10856 0.11555 0.11786 0.12545 0.12677 Eigenvalues --- 0.14057 0.14990 0.17777 0.25875 0.25884 Eigenvalues --- 0.26099 0.26143 0.27193 0.27471 0.27877 Eigenvalues --- 0.27962 0.28631 0.41901 0.44302 0.51221 Eigenvalues --- 0.56532 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48359 -0.45419 0.42620 0.38484 0.34879 D11 A11 D12 A13 D18 1 0.20171 0.12950 0.10296 0.07049 -0.06910 RFO step: Lambda0=1.302401416D-04 Lambda=-1.39753565D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09506035 RMS(Int)= 0.03692160 Iteration 2 RMS(Cart)= 0.04888495 RMS(Int)= 0.00225459 Iteration 3 RMS(Cart)= 0.00233889 RMS(Int)= 0.00014277 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00014273 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07591 0.00008 0.00000 -0.00010 -0.00010 2.07581 R2 2.07807 -0.00010 0.00000 -0.00092 -0.00092 2.07715 R3 2.07790 -0.00026 0.00000 -0.00040 -0.00040 2.07750 R4 2.81470 0.00125 0.00000 0.00146 0.00146 2.81615 R5 2.05303 -0.00016 0.00000 -0.00336 -0.00336 2.04967 R6 2.61627 0.00437 0.00000 0.01904 0.01904 2.63532 R7 2.64469 0.00738 0.00000 0.01559 0.01559 2.66028 R8 1.90185 -0.00037 0.00000 -0.00296 -0.00296 1.89889 R9 2.04247 0.00211 0.00000 0.01104 0.01104 2.05351 R10 2.80603 -0.00094 0.00000 0.00077 0.00077 2.80680 R11 2.07627 -0.00016 0.00000 0.00042 0.00042 2.07669 R12 2.08064 -0.00003 0.00000 -0.00324 -0.00324 2.07740 R13 2.07565 0.00003 0.00000 0.00197 0.00197 2.07762 A1 1.87779 -0.00022 0.00000 -0.00213 -0.00214 1.87564 A2 1.87477 -0.00022 0.00000 -0.00005 -0.00005 1.87473 A3 1.94057 0.00026 0.00000 0.00261 0.00261 1.94317 A4 1.87241 -0.00017 0.00000 -0.00180 -0.00179 1.87062 A5 1.92763 0.00027 0.00000 0.00580 0.00579 1.93342 A6 1.96687 0.00005 0.00000 -0.00465 -0.00465 1.96222 A7 2.02089 0.00087 0.00000 0.01873 0.01868 2.03957 A8 2.10670 -0.00010 0.00000 -0.01489 -0.01492 2.09177 A9 2.12937 -0.00077 0.00000 -0.00678 -0.00679 2.12258 A10 1.62979 0.00487 0.00000 -0.01998 -0.02020 1.60959 A11 2.19635 -0.00277 0.00000 -0.00773 -0.00789 2.18846 A12 2.16904 -0.00077 0.00000 0.00157 0.00126 2.17030 A13 2.11998 0.00386 0.00000 0.05523 0.05520 2.17517 A14 2.08416 -0.00106 0.00000 -0.01136 -0.01142 2.07274 A15 2.07529 -0.00271 0.00000 -0.04215 -0.04224 2.03305 A16 1.97102 -0.00135 0.00000 -0.01160 -0.01163 1.95938 A17 1.93161 0.00049 0.00000 0.01010 0.01012 1.94173 A18 1.93998 0.00034 0.00000 -0.00395 -0.00399 1.93598 A19 1.86365 0.00039 0.00000 0.00844 0.00847 1.87211 A20 1.87817 0.00035 0.00000 -0.00218 -0.00226 1.87591 A21 1.87499 -0.00017 0.00000 -0.00016 -0.00016 1.87483 D1 1.26673 0.00000 0.00000 0.05446 0.05451 1.32124 D2 -2.11416 -0.00010 0.00000 0.04054 0.04050 -2.07366 D3 -0.81659 -0.00006 0.00000 0.05165 0.05169 -0.76491 D4 2.08571 -0.00016 0.00000 0.03772 0.03767 2.12338 D5 -2.91044 -0.00007 0.00000 0.05302 0.05307 -2.85737 D6 -0.00814 -0.00017 0.00000 0.03909 0.03905 0.03091 D7 1.36684 -0.00146 0.00000 0.02585 0.02568 1.39253 D8 -2.51453 0.00048 0.00000 -0.00127 -0.00124 -2.51576 D9 -2.02914 -0.00133 0.00000 0.01446 0.01442 -2.01472 D10 0.37267 0.00061 0.00000 -0.01267 -0.01250 0.36018 D11 0.84990 0.00029 0.00000 0.00799 0.00833 0.85824 D12 -2.19762 -0.00065 0.00000 -0.01122 -0.01156 -2.20918 D13 -1.56911 -0.00028 0.00000 0.04006 0.04040 -1.52870 D14 1.66656 -0.00122 0.00000 0.02085 0.02051 1.68707 D15 -0.46027 0.00058 0.00000 0.30907 0.30887 -0.15141 D16 1.62796 0.00051 0.00000 0.31912 0.31886 1.94682 D17 -2.57318 0.00084 0.00000 0.32297 0.32269 -2.25049 D18 2.77297 -0.00069 0.00000 0.28511 0.28540 3.05837 D19 -1.42198 -0.00076 0.00000 0.29516 0.29539 -1.12658 D20 0.66007 -0.00044 0.00000 0.29901 0.29922 0.95929 Item Value Threshold Converged? Maximum Force 0.007377 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.465954 0.001800 NO RMS Displacement 0.139382 0.001200 NO Predicted change in Energy=-6.685397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609873 -0.867671 0.442626 2 1 0 1.403160 -1.267747 1.444548 3 1 0 2.696021 -0.922614 0.283067 4 1 0 1.140110 -1.544498 -0.285272 5 6 0 1.126201 0.535522 0.308699 6 1 0 1.720167 1.306399 0.787644 7 7 0 0.152670 0.846560 -0.640122 8 6 0 -0.882594 0.367530 0.184827 9 1 0 0.107295 1.699611 -1.169242 10 1 0 -1.013249 0.635005 1.229930 11 6 0 -1.822549 -0.643875 -0.362573 12 1 0 -1.683617 -0.800573 -1.441369 13 1 0 -1.689573 -1.618404 0.128445 14 1 0 -2.866130 -0.335744 -0.205287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098472 0.000000 3 H 1.099179 1.771905 0.000000 4 H 1.099367 1.771459 1.769353 0.000000 5 C 1.490243 2.149102 2.142698 2.163211 0.000000 6 H 2.204038 2.675490 2.485033 3.100844 1.084636 7 N 2.496871 3.221780 3.232783 2.611152 1.394549 8 C 2.793666 3.079886 3.805339 2.822796 2.019609 9 H 3.383311 4.161296 3.960652 3.517436 2.139529 10 H 3.123884 3.083108 4.132966 3.418044 2.331482 11 C 3.532697 3.749680 4.572966 3.097490 3.246029 12 H 3.794867 4.251466 4.708482 3.140608 3.569729 13 H 3.398331 3.379362 4.443137 2.860721 3.549714 14 H 4.553827 4.670913 5.614306 4.185384 4.118494 6 7 8 9 10 6 H 0.000000 7 N 2.169565 0.000000 8 C 2.831824 1.407757 0.000000 9 H 2.566199 1.004850 2.141920 0.000000 10 H 2.849202 2.213869 1.086671 2.853950 0.000000 11 C 4.204451 2.489964 1.485295 3.141168 2.196945 12 H 4.581875 2.593645 2.156529 3.087448 3.105820 13 H 4.540413 3.171845 2.144372 3.990232 2.597795 14 H 4.971586 3.271097 2.140374 3.730031 2.536803 11 12 13 14 11 C 0.000000 12 H 1.098935 0.000000 13 H 1.099313 1.770085 0.000000 14 H 1.099430 1.772654 1.772254 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.621985 -0.892006 0.099659 2 1 0 -1.616553 -1.522863 -0.799579 3 1 0 -2.650648 -0.878203 0.486775 4 1 0 -0.997499 -1.390260 0.854886 5 6 0 -1.152978 0.489457 -0.204345 6 1 0 -1.849961 1.141236 -0.719938 7 7 0 -0.012556 0.989248 0.423677 8 6 0 0.841682 0.301008 -0.458584 9 1 0 0.121264 1.941580 0.715018 10 1 0 0.748729 0.310427 -1.541231 11 6 0 1.896686 -0.577626 0.108048 12 1 0 1.985958 -0.471263 1.198174 13 1 0 1.687734 -1.636577 -0.100405 14 1 0 2.878441 -0.343808 -0.328106 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8931410 3.5706059 2.9116929 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4958961574 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.006470 0.005284 -0.001764 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.853935567108E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0046 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 0.000788037 0.000245859 0.000075813 2 1 0.000056703 -0.000004916 0.000020343 3 1 0.000001246 0.000089247 -0.000058173 4 1 -0.000264995 -0.000258988 0.000209346 5 6 -0.003853317 -0.000646575 -0.001490671 6 1 -0.000225252 -0.000270330 0.000387364 7 7 -0.000863217 0.000206693 0.002126780 8 6 0.003444099 -0.002309409 0.001680986 9 1 0.000268079 0.000833310 0.000505879 10 1 0.001364511 0.002675059 -0.002309403 11 6 -0.000525591 -0.000039888 -0.000948814 12 1 -0.000373811 -0.000376768 -0.000124459 13 1 0.000118440 -0.000111802 -0.000156536 14 1 0.000065070 -0.000031492 0.000081545 ------------------------------------------------------------------- Cartesian Forces: Max 0.003853317 RMS 0.001204050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003984804 RMS 0.001174504 Search for a saddle point. Step number 23 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10512 0.00011 0.00097 0.01469 0.02072 Eigenvalues --- 0.02586 0.04442 0.04486 0.04494 0.04647 Eigenvalues --- 0.05447 0.09028 0.09438 0.10572 0.10744 Eigenvalues --- 0.10863 0.11556 0.11799 0.12548 0.12680 Eigenvalues --- 0.14082 0.15018 0.17808 0.25875 0.25884 Eigenvalues --- 0.26100 0.26143 0.27198 0.27480 0.27877 Eigenvalues --- 0.27962 0.28648 0.41905 0.44382 0.51221 Eigenvalues --- 0.56607 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48541 -0.45993 0.42454 0.38167 0.34737 D11 A11 D12 A13 D8 1 0.20452 0.12398 0.10078 0.07169 0.06716 RFO step: Lambda0=9.607621562D-05 Lambda=-5.00159961D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07033298 RMS(Int)= 0.00382374 Iteration 2 RMS(Cart)= 0.00402044 RMS(Int)= 0.00014559 Iteration 3 RMS(Cart)= 0.00001096 RMS(Int)= 0.00014530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07581 0.00001 0.00000 -0.00010 -0.00010 2.07571 R2 2.07715 0.00001 0.00000 0.00064 0.00064 2.07779 R3 2.07750 0.00013 0.00000 -0.00050 -0.00050 2.07701 R4 2.81615 0.00014 0.00000 0.00061 0.00061 2.81676 R5 2.04967 -0.00014 0.00000 0.00152 0.00152 2.05119 R6 2.63532 -0.00284 0.00000 -0.00608 -0.00608 2.62923 R7 2.66028 -0.00398 0.00000 -0.00560 -0.00560 2.65468 R8 1.89889 0.00043 0.00000 0.00054 0.00054 1.89943 R9 2.05351 -0.00173 0.00000 -0.00604 -0.00604 2.04747 R10 2.80680 0.00126 0.00000 0.00011 0.00011 2.80691 R11 2.07669 0.00013 0.00000 -0.00011 -0.00011 2.07658 R12 2.07740 0.00004 0.00000 0.00104 0.00104 2.07844 R13 2.07762 -0.00006 0.00000 -0.00066 -0.00066 2.07696 A1 1.87564 0.00003 0.00000 0.00151 0.00151 1.87715 A2 1.87473 -0.00019 0.00000 -0.00252 -0.00252 1.87221 A3 1.94317 -0.00004 0.00000 -0.00302 -0.00302 1.94015 A4 1.87062 0.00010 0.00000 0.00080 0.00080 1.87142 A5 1.93342 -0.00013 0.00000 -0.00289 -0.00289 1.93053 A6 1.96222 0.00023 0.00000 0.00611 0.00611 1.96832 A7 2.03957 -0.00078 0.00000 -0.01174 -0.01174 2.02782 A8 2.09177 0.00112 0.00000 0.01330 0.01330 2.10508 A9 2.12258 -0.00032 0.00000 -0.00121 -0.00121 2.12137 A10 1.60959 -0.00381 0.00000 0.00528 0.00519 1.61478 A11 2.18846 0.00137 0.00000 0.00725 0.00716 2.19562 A12 2.17030 0.00129 0.00000 0.00552 0.00541 2.17572 A13 2.17517 -0.00357 0.00000 -0.02984 -0.03007 2.14511 A14 2.07274 0.00138 0.00000 0.00745 0.00724 2.07998 A15 2.03305 0.00224 0.00000 0.02476 0.02456 2.05761 A16 1.95938 0.00078 0.00000 0.00570 0.00570 1.96508 A17 1.94173 -0.00009 0.00000 -0.00232 -0.00232 1.93941 A18 1.93598 -0.00017 0.00000 -0.00051 -0.00052 1.93547 A19 1.87211 -0.00037 0.00000 -0.00460 -0.00460 1.86751 A20 1.87591 -0.00022 0.00000 0.00110 0.00110 1.87701 A21 1.87483 0.00003 0.00000 0.00043 0.00043 1.87525 D1 1.32124 -0.00016 0.00000 -0.13449 -0.13448 1.18676 D2 -2.07366 -0.00012 0.00000 -0.13330 -0.13331 -2.20697 D3 -0.76491 -0.00009 0.00000 -0.13249 -0.13249 -0.89739 D4 2.12338 -0.00005 0.00000 -0.13130 -0.13131 1.99207 D5 -2.85737 -0.00027 0.00000 -0.13563 -0.13562 -2.99300 D6 0.03091 -0.00023 0.00000 -0.13444 -0.13445 -0.10354 D7 1.39253 0.00076 0.00000 -0.01354 -0.01357 1.37895 D8 -2.51576 -0.00032 0.00000 0.00591 0.00592 -2.50984 D9 -2.01472 0.00075 0.00000 -0.01370 -0.01372 -2.02844 D10 0.36018 -0.00034 0.00000 0.00574 0.00577 0.36595 D11 0.85824 0.00050 0.00000 0.01451 0.01415 0.87239 D12 -2.20918 -0.00043 0.00000 -0.02624 -0.02585 -2.23503 D13 -1.52870 0.00148 0.00000 -0.00577 -0.00615 -1.53486 D14 1.68707 0.00054 0.00000 -0.04651 -0.04616 1.64091 D15 -0.15141 0.00025 0.00000 -0.03765 -0.03738 -0.18879 D16 1.94682 0.00025 0.00000 -0.04125 -0.04099 1.90584 D17 -2.25049 0.00012 0.00000 -0.04258 -0.04232 -2.29281 D18 3.05837 -0.00036 0.00000 -0.07284 -0.07310 2.98527 D19 -1.12658 -0.00036 0.00000 -0.07644 -0.07671 -1.20329 D20 0.95929 -0.00049 0.00000 -0.07778 -0.07805 0.88124 Item Value Threshold Converged? Maximum Force 0.003985 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.244877 0.001800 NO RMS Displacement 0.070311 0.001200 NO Predicted change in Energy=-2.351334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.619809 -0.866380 0.468283 2 1 0 1.532743 -1.210089 1.507900 3 1 0 2.680027 -0.933051 0.184679 4 1 0 1.069492 -1.581681 -0.159035 5 6 0 1.123979 0.531499 0.320365 6 1 0 1.716128 1.303245 0.801981 7 7 0 0.155690 0.843069 -0.628921 8 6 0 -0.882758 0.348012 0.177300 9 1 0 0.108633 1.692775 -1.163785 10 1 0 -1.007490 0.630643 1.215801 11 6 0 -1.834520 -0.639346 -0.393262 12 1 0 -1.730526 -0.745457 -1.482049 13 1 0 -1.679817 -1.636935 0.043296 14 1 0 -2.873605 -0.346803 -0.186632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098418 0.000000 3 H 1.099518 1.773112 0.000000 4 H 1.099105 1.769564 1.769939 0.000000 5 C 1.490567 2.147198 2.141169 2.167561 0.000000 6 H 2.197249 2.617021 2.512207 3.108776 1.085443 7 N 2.503939 3.267681 3.191994 2.633483 1.391331 8 C 2.796830 3.167463 3.786108 2.765522 2.020180 9 H 3.390659 4.194355 3.914765 3.557363 2.140605 10 H 3.114893 3.150619 4.135956 3.331426 2.314043 11 C 3.567378 3.908788 4.560857 3.062048 3.260806 12 H 3.878551 4.450237 4.718703 3.207762 3.609365 13 H 3.414952 3.556375 4.418561 2.757297 3.555298 14 H 4.570519 4.799230 5.596820 4.132033 4.124214 6 7 8 9 10 6 H 0.000000 7 N 2.166613 0.000000 8 C 2.838468 1.404795 0.000000 9 H 2.569049 1.005134 2.142370 0.000000 10 H 2.835795 2.191144 1.083477 2.834834 0.000000 11 C 4.220114 2.492794 1.485351 3.131826 2.210415 12 H 4.614477 2.609417 2.160515 3.070631 3.113652 13 H 4.555514 3.157750 2.143193 3.967690 2.639830 14 H 4.976511 3.284516 2.139787 3.742786 2.530732 11 12 13 14 11 C 0.000000 12 H 1.098877 0.000000 13 H 1.099864 1.767479 0.000000 14 H 1.099080 1.773037 1.772693 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.639857 -0.885647 0.100903 2 1 0 -1.776174 -1.466952 -0.821064 3 1 0 -2.610130 -0.849892 0.616879 4 1 0 -0.950011 -1.450392 0.743716 5 6 0 -1.153484 0.491255 -0.198053 6 1 0 -1.853300 1.146450 -0.707134 7 7 0 -0.007049 0.986457 0.415350 8 6 0 0.839050 0.282748 -0.457782 9 1 0 0.138356 1.936226 0.710460 10 1 0 0.726394 0.308929 -1.535068 11 6 0 1.913736 -0.572417 0.107911 12 1 0 2.053920 -0.415955 1.186520 13 1 0 1.688101 -1.639275 -0.035628 14 1 0 2.875516 -0.369975 -0.383997 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9943524 3.5270875 2.8874575 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4230776592 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001037 -0.003864 0.001818 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851864541152E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0046 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 -0.000203369 0.000159481 -0.000186128 2 1 -0.000008350 0.000065381 0.000039839 3 1 0.000000701 0.000021533 -0.000053365 4 1 -0.000068091 0.000046205 -0.000069854 5 6 -0.000312464 -0.000079647 -0.000969541 6 1 -0.000154200 0.000092190 0.000073807 7 7 -0.000416650 -0.000622920 0.001073698 8 6 0.001432073 -0.000123276 -0.000328791 9 1 0.000525243 0.000114104 0.000182481 10 1 -0.000895728 0.000350862 -0.000118403 11 6 0.000178121 -0.000103546 0.000283588 12 1 -0.000014761 0.000156341 0.000048347 13 1 -0.000013400 -0.000009373 -0.000038570 14 1 -0.000049125 -0.000067335 0.000062891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432073 RMS 0.000393906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001382377 RMS 0.000289682 Search for a saddle point. Step number 24 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10316 -0.00051 0.00095 0.01480 0.02053 Eigenvalues --- 0.02595 0.04442 0.04486 0.04493 0.04647 Eigenvalues --- 0.05435 0.09051 0.09442 0.10589 0.10746 Eigenvalues --- 0.10871 0.11555 0.11799 0.12549 0.12682 Eigenvalues --- 0.14071 0.15020 0.17815 0.25875 0.25884 Eigenvalues --- 0.26100 0.26143 0.27199 0.27481 0.27878 Eigenvalues --- 0.27962 0.28638 0.41914 0.44377 0.51222 Eigenvalues --- 0.56622 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48569 -0.45748 0.42534 0.38019 0.34984 D11 A11 D12 A13 D18 1 0.20273 0.12892 0.09723 0.06911 -0.06663 RFO step: Lambda0=1.308980371D-06 Lambda=-6.46807610D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09120601 RMS(Int)= 0.03260901 Iteration 2 RMS(Cart)= 0.04223961 RMS(Int)= 0.00169051 Iteration 3 RMS(Cart)= 0.00174821 RMS(Int)= 0.00016546 Iteration 4 RMS(Cart)= 0.00000225 RMS(Int)= 0.00016545 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07571 0.00002 0.00000 -0.00018 -0.00018 2.07553 R2 2.07779 0.00001 0.00000 0.00099 0.00099 2.07878 R3 2.07701 0.00004 0.00000 0.00006 0.00006 2.07707 R4 2.81676 -0.00039 0.00000 -0.00119 -0.00119 2.81557 R5 2.05119 0.00001 0.00000 0.00040 0.00040 2.05159 R6 2.62923 -0.00138 0.00000 -0.02031 -0.02031 2.60892 R7 2.65468 -0.00059 0.00000 -0.01748 -0.01748 2.63720 R8 1.89943 -0.00003 0.00000 0.00010 0.00010 1.89952 R9 2.04747 0.00008 0.00000 0.00001 0.00001 2.04748 R10 2.80691 -0.00019 0.00000 -0.00053 -0.00053 2.80638 R11 2.07658 -0.00006 0.00000 -0.00041 -0.00041 2.07617 R12 2.07844 -0.00001 0.00000 0.00140 0.00140 2.07984 R13 2.07696 0.00004 0.00000 -0.00135 -0.00135 2.07561 A1 1.87715 0.00006 0.00000 0.00161 0.00161 1.87876 A2 1.87221 0.00010 0.00000 0.00384 0.00384 1.87604 A3 1.94015 -0.00006 0.00000 -0.00043 -0.00044 1.93971 A4 1.87142 0.00005 0.00000 -0.00275 -0.00275 1.86867 A5 1.93053 -0.00001 0.00000 -0.00280 -0.00280 1.92773 A6 1.96832 -0.00012 0.00000 0.00068 0.00068 1.96901 A7 2.02782 0.00038 0.00000 0.00547 0.00542 2.03324 A8 2.10508 -0.00054 0.00000 -0.00576 -0.00581 2.09927 A9 2.12137 0.00015 0.00000 0.00444 0.00439 2.12576 A10 1.61478 0.00023 0.00000 0.03618 0.03564 1.65042 A11 2.19562 -0.00023 0.00000 -0.00642 -0.00723 2.18839 A12 2.17572 0.00018 0.00000 0.01239 0.01205 2.18777 A13 2.14511 0.00051 0.00000 0.00828 0.00828 2.15339 A14 2.07998 0.00000 0.00000 0.00338 0.00338 2.08336 A15 2.05761 -0.00051 0.00000 -0.01162 -0.01162 2.04599 A16 1.96508 -0.00016 0.00000 -0.00516 -0.00517 1.95991 A17 1.93941 0.00008 0.00000 -0.00324 -0.00325 1.93616 A18 1.93547 0.00006 0.00000 0.00873 0.00873 1.94420 A19 1.86751 0.00006 0.00000 0.00020 0.00018 1.86769 A20 1.87701 0.00002 0.00000 0.00315 0.00316 1.88017 A21 1.87525 -0.00006 0.00000 -0.00376 -0.00376 1.87150 D1 1.18676 -0.00001 0.00000 -0.08688 -0.08688 1.09988 D2 -2.20697 -0.00001 0.00000 -0.06841 -0.06841 -2.27538 D3 -0.89739 -0.00004 0.00000 -0.08678 -0.08678 -0.98418 D4 1.99207 -0.00004 0.00000 -0.06832 -0.06832 1.92375 D5 -2.99300 -0.00001 0.00000 -0.08176 -0.08177 -3.07476 D6 -0.10354 -0.00001 0.00000 -0.06330 -0.06330 -0.16684 D7 1.37895 -0.00011 0.00000 -0.02871 -0.02863 1.35032 D8 -2.50984 0.00022 0.00000 0.02450 0.02441 -2.48542 D9 -2.02844 -0.00008 0.00000 -0.00921 -0.00912 -2.03757 D10 0.36595 0.00025 0.00000 0.04400 0.04392 0.40987 D11 0.87239 0.00051 0.00000 0.03715 0.03746 0.90985 D12 -2.23503 0.00034 0.00000 0.03575 0.03605 -2.19898 D13 -1.53486 0.00045 0.00000 -0.00279 -0.00310 -1.53795 D14 1.64091 0.00028 0.00000 -0.00420 -0.00451 1.63640 D15 -0.18879 0.00000 0.00000 -0.28978 -0.28979 -0.47858 D16 1.90584 0.00002 0.00000 -0.29535 -0.29534 1.61050 D17 -2.29281 0.00004 0.00000 -0.29645 -0.29646 -2.58927 D18 2.98527 -0.00019 0.00000 -0.29148 -0.29149 2.69378 D19 -1.20329 -0.00016 0.00000 -0.29705 -0.29704 -1.50033 D20 0.88124 -0.00014 0.00000 -0.29816 -0.29816 0.58309 Item Value Threshold Converged? Maximum Force 0.001382 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.391302 0.001800 NO RMS Displacement 0.127017 0.001200 NO Predicted change in Energy=-3.805507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593311 -0.871966 0.507443 2 1 0 1.573062 -1.159103 1.567373 3 1 0 2.626777 -0.990270 0.149614 4 1 0 0.976477 -1.596377 -0.042871 5 6 0 1.136234 0.534064 0.322868 6 1 0 1.742004 1.305368 0.788463 7 7 0 0.174176 0.835137 -0.620428 8 6 0 -0.889945 0.371850 0.154531 9 1 0 0.159729 1.660322 -1.194238 10 1 0 -1.065787 0.688282 1.175746 11 6 0 -1.819641 -0.637184 -0.413757 12 1 0 -1.879867 -0.578182 -1.509178 13 1 0 -1.492717 -1.657948 -0.163771 14 1 0 -2.836028 -0.514492 -0.015873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098321 0.000000 3 H 1.100041 1.774504 0.000000 4 H 1.099137 1.772007 1.768589 0.000000 5 C 1.489935 2.146258 2.139002 2.167502 0.000000 6 H 2.200424 2.590147 2.541831 3.114044 1.085654 7 N 2.490028 3.274194 3.152829 2.624789 1.380583 8 C 2.799676 3.225886 3.771303 2.719635 2.039621 9 H 3.370958 4.192036 3.862370 3.549480 2.126883 10 H 3.154648 3.244954 4.183959 3.297807 2.366449 11 C 3.542877 3.963295 4.495853 2.979242 3.263685 12 H 4.026914 4.661046 4.819881 3.368304 3.700048 13 H 3.254515 3.555940 4.185002 2.472918 3.457329 14 H 4.474449 4.728876 5.485982 3.963130 4.122267 6 7 8 9 10 6 H 0.000000 7 N 2.159671 0.000000 8 C 2.863649 1.395546 0.000000 9 H 2.561384 1.005185 2.140363 0.000000 10 H 2.900771 2.187536 1.083481 2.839643 0.000000 11 C 4.231331 2.487116 1.485071 3.131388 2.202652 12 H 4.684535 2.646968 2.156486 3.044674 3.078226 13 H 4.489033 3.033569 2.141198 3.847513 2.735210 14 H 4.991716 3.353850 2.145199 3.884961 2.449567 11 12 13 14 11 C 0.000000 12 H 1.098660 0.000000 13 H 1.100606 1.768021 0.000000 14 H 1.098366 1.774334 1.770269 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.622355 -0.896509 0.089326 2 1 0 -1.843923 -1.432212 -0.843540 3 1 0 -2.541032 -0.886429 0.694323 4 1 0 -0.878894 -1.488445 0.641575 5 6 0 -1.164779 0.494517 -0.185587 6 1 0 -1.878708 1.152017 -0.672047 7 7 0 -0.015766 0.979221 0.406733 8 6 0 0.847715 0.303155 -0.456333 9 1 0 0.114667 1.917647 0.742505 10 1 0 0.773630 0.356274 -1.535972 11 6 0 1.905564 -0.571944 0.109877 12 1 0 2.218490 -0.251813 1.113195 13 1 0 1.551073 -1.610072 0.199091 14 1 0 2.798197 -0.586834 -0.529961 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9839345 3.5523750 2.8969766 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.5489041020 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000914 -0.002917 -0.000592 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.852588278739E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0046 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 0.000151651 -0.000317321 0.001171657 2 1 -0.000035704 -0.000237574 -0.000050317 3 1 -0.000011794 0.000118751 0.000136364 4 1 0.000189116 -0.000157652 0.000166136 5 6 0.004277834 0.000121841 0.003876057 6 1 0.000753769 -0.000189222 -0.000504901 7 7 0.000122456 0.004232886 -0.004345692 8 6 -0.005861915 -0.002977469 0.001506706 9 1 -0.000836020 -0.000631967 -0.001048071 10 1 0.002449477 -0.000663382 0.000290774 11 6 -0.001303055 0.000760427 -0.000874791 12 1 -0.000092135 -0.000178729 -0.000186229 13 1 0.000114601 0.000048506 -0.000036211 14 1 0.000081720 0.000070905 -0.000101482 ------------------------------------------------------------------- Cartesian Forces: Max 0.005861915 RMS 0.001759781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007131047 RMS 0.001401319 Search for a saddle point. Step number 25 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10488 0.00017 0.00036 0.01510 0.02055 Eigenvalues --- 0.02665 0.04442 0.04486 0.04494 0.04647 Eigenvalues --- 0.05444 0.09008 0.09448 0.10654 0.10752 Eigenvalues --- 0.10907 0.11559 0.11844 0.12551 0.12691 Eigenvalues --- 0.14029 0.15020 0.17857 0.25876 0.25885 Eigenvalues --- 0.26100 0.26143 0.27206 0.27496 0.27878 Eigenvalues --- 0.27968 0.28637 0.41948 0.44416 0.51225 Eigenvalues --- 0.56821 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48855 -0.45095 0.42578 0.38481 0.35042 D11 A11 D12 A13 D8 1 0.19268 0.14187 0.08894 0.07222 0.06099 RFO step: Lambda0=1.423824559D-04 Lambda=-4.39105974D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02833440 RMS(Int)= 0.00035970 Iteration 2 RMS(Cart)= 0.00065964 RMS(Int)= 0.00010737 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07553 0.00001 0.00000 -0.00004 -0.00004 2.07549 R2 2.07878 -0.00007 0.00000 -0.00003 -0.00003 2.07875 R3 2.07707 -0.00009 0.00000 -0.00054 -0.00054 2.07653 R4 2.81557 0.00083 0.00000 0.00002 0.00002 2.81559 R5 2.05159 0.00007 0.00000 0.00007 0.00007 2.05166 R6 2.60892 0.00713 0.00000 0.01973 0.01973 2.62865 R7 2.63720 0.00482 0.00000 0.01626 0.01626 2.65346 R8 1.89952 0.00009 0.00000 -0.00063 -0.00063 1.89890 R9 2.04748 -0.00032 0.00000 -0.00183 -0.00183 2.04565 R10 2.80638 0.00073 0.00000 -0.00003 -0.00003 2.80635 R11 2.07617 0.00018 0.00000 0.00085 0.00085 2.07701 R12 2.07984 -0.00002 0.00000 -0.00011 -0.00011 2.07973 R13 2.07561 -0.00010 0.00000 -0.00029 -0.00029 2.07532 A1 1.87876 -0.00008 0.00000 -0.00021 -0.00021 1.87856 A2 1.87604 -0.00031 0.00000 -0.00218 -0.00218 1.87386 A3 1.93971 0.00023 0.00000 -0.00054 -0.00054 1.93917 A4 1.86867 -0.00004 0.00000 0.00032 0.00032 1.86899 A5 1.92773 -0.00023 0.00000 -0.00008 -0.00008 1.92764 A6 1.96901 0.00040 0.00000 0.00256 0.00256 1.97157 A7 2.03324 -0.00124 0.00000 -0.00732 -0.00735 2.02589 A8 2.09927 0.00207 0.00000 0.01015 0.01012 2.10939 A9 2.12576 -0.00077 0.00000 -0.00612 -0.00615 2.11962 A10 1.65042 0.00144 0.00000 -0.03486 -0.03516 1.61526 A11 2.18839 -0.00095 0.00000 0.00755 0.00713 2.19553 A12 2.18777 -0.00027 0.00000 -0.00200 -0.00221 2.18555 A13 2.15339 -0.00187 0.00000 -0.01054 -0.01070 2.14269 A14 2.08336 0.00052 0.00000 -0.00506 -0.00522 2.07815 A15 2.04599 0.00135 0.00000 0.01651 0.01635 2.06234 A16 1.95991 0.00030 0.00000 0.00176 0.00176 1.96167 A17 1.93616 -0.00018 0.00000 0.00133 0.00133 1.93749 A18 1.94420 -0.00004 0.00000 -0.00311 -0.00311 1.94108 A19 1.86769 -0.00010 0.00000 -0.00234 -0.00234 1.86535 A20 1.88017 -0.00010 0.00000 -0.00043 -0.00043 1.87973 A21 1.87150 0.00012 0.00000 0.00284 0.00285 1.87434 D1 1.09988 -0.00006 0.00000 -0.00882 -0.00882 1.09105 D2 -2.27538 0.00011 0.00000 -0.02488 -0.02488 -2.30026 D3 -0.98418 0.00004 0.00000 -0.00816 -0.00816 -0.99234 D4 1.92375 0.00021 0.00000 -0.02422 -0.02422 1.89953 D5 -3.07476 -0.00001 0.00000 -0.01023 -0.01024 -3.08500 D6 -0.16684 0.00016 0.00000 -0.02629 -0.02629 -0.19313 D7 1.35032 -0.00101 0.00000 0.02975 0.02976 1.38009 D8 -2.48542 -0.00063 0.00000 -0.00804 -0.00805 -2.49348 D9 -2.03757 -0.00087 0.00000 0.01283 0.01284 -2.02472 D10 0.40987 -0.00048 0.00000 -0.02496 -0.02497 0.38490 D11 0.90985 -0.00172 0.00000 -0.01100 -0.01100 0.89885 D12 -2.19898 -0.00182 0.00000 -0.04487 -0.04458 -2.24355 D13 -1.53795 -0.00170 0.00000 0.02112 0.02083 -1.51712 D14 1.63640 -0.00180 0.00000 -0.01275 -0.01274 1.62366 D15 -0.47858 0.00008 0.00000 0.04144 0.04155 -0.43703 D16 1.61050 0.00002 0.00000 0.04057 0.04067 1.65117 D17 -2.58927 0.00003 0.00000 0.04298 0.04309 -2.54618 D18 2.69378 0.00004 0.00000 0.01011 0.01001 2.70379 D19 -1.50033 -0.00002 0.00000 0.00924 0.00913 -1.49120 D20 0.58309 -0.00001 0.00000 0.01165 0.01155 0.59464 Item Value Threshold Converged? Maximum Force 0.007131 0.000450 NO RMS Force 0.001401 0.000300 NO Maximum Displacement 0.086429 0.001800 NO RMS Displacement 0.028364 0.001200 NO Predicted change in Energy=-1.510516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612144 -0.871394 0.512907 2 1 0 1.594872 -1.158380 1.572910 3 1 0 2.649322 -0.966177 0.158878 4 1 0 1.014397 -1.611504 -0.037011 5 6 0 1.124140 0.524018 0.326837 6 1 0 1.711278 1.302554 0.804206 7 7 0 0.173068 0.823934 -0.642935 8 6 0 -0.881199 0.352176 0.155570 9 1 0 0.147586 1.657794 -1.203074 10 1 0 -1.031809 0.675086 1.177763 11 6 0 -1.836061 -0.630595 -0.416956 12 1 0 -1.892422 -0.570129 -1.512951 13 1 0 -1.538453 -1.660639 -0.168678 14 1 0 -2.849078 -0.477242 -0.021545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098302 0.000000 3 H 1.100027 1.774344 0.000000 4 H 1.098851 1.770345 1.768559 0.000000 5 C 1.489948 2.145868 2.138942 2.169075 0.000000 6 H 2.195617 2.580824 2.538408 3.112077 1.085694 7 N 2.506201 3.295613 3.158993 2.646949 1.391023 8 C 2.800281 3.228245 3.768640 2.736132 2.019962 9 H 3.389146 4.210886 3.872831 3.577621 2.140031 10 H 3.134345 3.227568 4.157235 3.300172 2.322716 11 C 3.579489 4.001178 4.534629 3.038363 3.263303 12 H 4.059167 4.693591 4.855853 3.422347 3.698867 13 H 3.318693 3.619823 4.257585 2.556715 3.479606 14 H 4.510377 4.770214 5.523045 4.026566 4.112220 6 7 8 9 10 6 H 0.000000 7 N 2.165499 0.000000 8 C 2.836350 1.404153 0.000000 9 H 2.569144 1.004852 2.146847 0.000000 10 H 2.838624 2.188338 1.082511 2.832856 0.000000 11 C 4.220416 2.490646 1.485054 3.128828 2.212408 12 H 4.675768 2.639429 2.158050 3.036659 3.087257 13 H 4.504194 3.054067 2.142089 3.863250 2.743210 14 H 4.964513 3.348515 2.142861 3.864504 2.463466 11 12 13 14 11 C 0.000000 12 H 1.099108 0.000000 13 H 1.100547 1.766799 0.000000 14 H 1.098213 1.774292 1.771953 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.648145 -0.881550 0.099648 2 1 0 -1.877735 -1.427575 -0.825237 3 1 0 -2.570424 -0.836118 0.697476 4 1 0 -0.925611 -1.485278 0.666155 5 6 0 -1.152064 0.491692 -0.197092 6 1 0 -1.847728 1.150404 -0.707857 7 7 0 -0.003334 0.982998 0.414450 8 6 0 0.839285 0.276923 -0.459104 9 1 0 0.140836 1.929271 0.720247 10 1 0 0.738547 0.323774 -1.535899 11 6 0 1.917924 -0.571991 0.107702 12 1 0 2.231140 -0.239168 1.107283 13 1 0 1.586310 -1.616575 0.208104 14 1 0 2.806011 -0.570167 -0.538339 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0337233 3.5110663 2.8813666 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4061898904 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005049 -0.000932 0.003269 Ang= 0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851527775565E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0046 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 -0.000019296 -0.000083005 -0.000420269 2 1 -0.000095121 0.000021757 -0.000023385 3 1 0.000038730 -0.000076261 0.000083229 4 1 0.000006754 0.000060154 -0.000104603 5 6 -0.001072493 0.000092817 -0.000219495 6 1 0.000024768 0.000142880 -0.000068831 7 7 0.000220977 -0.001072995 0.000515327 8 6 0.000916454 0.001517588 -0.000821165 9 1 0.000004110 0.000019620 0.000210628 10 1 -0.000463903 -0.000266091 0.000371837 11 6 0.000355467 -0.000336496 0.000456842 12 1 0.000152989 0.000066343 0.000053911 13 1 -0.000064296 -0.000042799 -0.000042067 14 1 -0.000005141 -0.000043513 0.000008042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517588 RMS 0.000428073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322835 RMS 0.000345219 Search for a saddle point. Step number 26 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10808 -0.00093 0.00124 0.01498 0.02025 Eigenvalues --- 0.02794 0.04440 0.04485 0.04493 0.04650 Eigenvalues --- 0.05539 0.09095 0.09465 0.10710 0.10788 Eigenvalues --- 0.11069 0.11570 0.12015 0.12558 0.12725 Eigenvalues --- 0.14086 0.15169 0.17851 0.25877 0.25886 Eigenvalues --- 0.26100 0.26143 0.27213 0.27553 0.27878 Eigenvalues --- 0.27997 0.28643 0.41994 0.44468 0.51216 Eigenvalues --- 0.57254 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48579 -0.46362 0.43129 0.36512 0.34410 D11 A11 D17 D16 D12 1 0.19481 0.13722 0.07942 0.07499 0.07414 RFO step: Lambda0=9.143073070D-06 Lambda=-9.34256196D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12477968 RMS(Int)= 0.01776092 Iteration 2 RMS(Cart)= 0.02207417 RMS(Int)= 0.00039651 Iteration 3 RMS(Cart)= 0.00043126 RMS(Int)= 0.00003064 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00003064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07549 -0.00003 0.00000 0.00085 0.00085 2.07634 R2 2.07875 0.00002 0.00000 -0.00070 -0.00070 2.07805 R3 2.07653 0.00001 0.00000 0.00029 0.00029 2.07682 R4 2.81559 -0.00001 0.00000 -0.00133 -0.00133 2.81427 R5 2.05166 0.00009 0.00000 -0.00051 -0.00051 2.05115 R6 2.62865 -0.00132 0.00000 0.00535 0.00535 2.63400 R7 2.65346 -0.00095 0.00000 0.00629 0.00629 2.65975 R8 1.89890 -0.00010 0.00000 0.00096 0.00096 1.89985 R9 2.04565 0.00034 0.00000 -0.00227 -0.00227 2.04338 R10 2.80635 -0.00023 0.00000 -0.00033 -0.00033 2.80602 R11 2.07701 -0.00006 0.00000 0.00033 0.00033 2.07734 R12 2.07973 0.00001 0.00000 0.00115 0.00115 2.08089 R13 2.07532 0.00000 0.00000 -0.00128 -0.00128 2.07404 A1 1.87856 -0.00002 0.00000 -0.00141 -0.00141 1.87715 A2 1.87386 0.00007 0.00000 0.00033 0.00033 1.87420 A3 1.93917 -0.00007 0.00000 0.00249 0.00249 1.94166 A4 1.86899 -0.00002 0.00000 0.00168 0.00168 1.87067 A5 1.92764 0.00018 0.00000 -0.00009 -0.00009 1.92756 A6 1.97157 -0.00013 0.00000 -0.00299 -0.00299 1.96858 A7 2.02589 0.00047 0.00000 -0.00322 -0.00334 2.02256 A8 2.10939 -0.00081 0.00000 0.00931 0.00920 2.11859 A9 2.11962 0.00031 0.00000 -0.00004 -0.00015 2.11946 A10 1.61526 -0.00071 0.00000 -0.00984 -0.00989 1.60537 A11 2.19553 0.00051 0.00000 -0.00197 -0.00202 2.19351 A12 2.18555 0.00011 0.00000 -0.00137 -0.00143 2.18412 A13 2.14269 0.00069 0.00000 -0.00380 -0.00380 2.13890 A14 2.07815 -0.00025 0.00000 -0.00496 -0.00496 2.07319 A15 2.06234 -0.00044 0.00000 0.00876 0.00876 2.07110 A16 1.96167 -0.00026 0.00000 0.00005 0.00005 1.96172 A17 1.93749 0.00015 0.00000 -0.00395 -0.00395 1.93354 A18 1.94108 0.00008 0.00000 0.00295 0.00295 1.94403 A19 1.86535 0.00001 0.00000 -0.00065 -0.00066 1.86469 A20 1.87973 0.00009 0.00000 0.00138 0.00138 1.88111 A21 1.87434 -0.00007 0.00000 0.00023 0.00023 1.87458 D1 1.09105 0.00016 0.00000 0.18234 0.18235 1.27340 D2 -2.30026 0.00007 0.00000 0.20842 0.20842 -2.09184 D3 -0.99234 0.00012 0.00000 0.18255 0.18256 -0.80978 D4 1.89953 0.00002 0.00000 0.20863 0.20863 2.10816 D5 -3.08500 0.00011 0.00000 0.18248 0.18248 -2.90252 D6 -0.19313 0.00001 0.00000 0.20856 0.20856 0.01543 D7 1.38009 0.00027 0.00000 -0.00258 -0.00261 1.37747 D8 -2.49348 0.00008 0.00000 -0.01746 -0.01746 -2.51094 D9 -2.02472 0.00018 0.00000 0.02455 0.02456 -2.00017 D10 0.38490 -0.00002 0.00000 0.00968 0.00971 0.39461 D11 0.89885 0.00022 0.00000 0.00645 0.00646 0.90531 D12 -2.24355 0.00054 0.00000 0.00577 0.00578 -2.23777 D13 -1.51712 0.00016 0.00000 0.02154 0.02152 -1.49560 D14 1.62366 0.00048 0.00000 0.02086 0.02085 1.64451 D15 -0.43703 -0.00013 0.00000 -0.23606 -0.23606 -0.67309 D16 1.65117 -0.00019 0.00000 -0.23960 -0.23959 1.41157 D17 -2.54618 -0.00012 0.00000 -0.23998 -0.23998 -2.78616 D18 2.70379 0.00018 0.00000 -0.23672 -0.23672 2.46707 D19 -1.49120 0.00012 0.00000 -0.24025 -0.24025 -1.73145 D20 0.59464 0.00019 0.00000 -0.24063 -0.24063 0.35400 Item Value Threshold Converged? Maximum Force 0.001323 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.419863 0.001800 NO RMS Displacement 0.138893 0.001200 NO Predicted change in Energy=-3.179480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.601177 -0.878265 0.530692 2 1 0 1.386985 -1.199507 1.559369 3 1 0 2.688370 -0.947999 0.381059 4 1 0 1.133006 -1.607482 -0.145230 5 6 0 1.131505 0.514567 0.291357 6 1 0 1.717219 1.299206 0.759783 7 7 0 0.181571 0.802261 -0.687255 8 6 0 -0.872290 0.369322 0.139145 9 1 0 0.164219 1.625953 -1.263428 10 1 0 -1.006698 0.732357 1.148786 11 6 0 -1.838832 -0.623034 -0.395551 12 1 0 -2.080520 -0.444637 -1.452992 13 1 0 -1.428539 -1.642778 -0.329757 14 1 0 -2.779388 -0.610462 0.169944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098749 0.000000 3 H 1.099655 1.773491 0.000000 4 H 1.099005 1.771046 1.769478 0.000000 5 C 1.489246 2.147364 2.137983 2.166496 0.000000 6 H 2.192561 2.644231 2.477195 3.099869 1.085422 7 N 2.514526 3.241514 3.238634 2.646863 1.393853 8 C 2.797824 3.095575 3.804229 2.830166 2.014811 9 H 3.399238 4.176908 3.962437 3.555843 2.142003 10 H 3.126843 3.103287 4.131165 3.424567 2.313986 11 C 3.571657 3.815747 4.604811 3.140641 3.254057 12 H 4.204513 4.654862 5.134143 3.659126 3.778880 13 H 3.240992 3.419424 4.235200 2.568426 3.404959 14 H 4.403545 4.431268 5.482233 4.049718 4.071304 6 7 8 9 10 6 H 0.000000 7 N 2.167739 0.000000 8 C 2.820538 1.407479 0.000000 9 H 2.571373 1.005358 2.149578 0.000000 10 H 2.809335 2.188131 1.081312 2.826365 0.000000 11 C 4.204201 2.489696 1.484881 3.134225 2.216869 12 H 4.728656 2.694098 2.158066 3.059760 3.050846 13 H 4.442765 2.949317 2.139586 3.754094 2.829365 14 H 4.920795 3.390848 2.144282 3.964963 2.429758 11 12 13 14 11 C 0.000000 12 H 1.099281 0.000000 13 H 1.101157 1.766997 0.000000 14 H 1.097537 1.774777 1.772052 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.647417 -0.880491 0.101242 2 1 0 -1.677109 -1.496818 -0.807884 3 1 0 -2.668664 -0.838372 0.506856 4 1 0 -1.027331 -1.410918 0.837417 5 6 0 -1.147548 0.491217 -0.192697 6 1 0 -1.833828 1.141491 -0.725900 7 7 0 0.002443 0.990760 0.416238 8 6 0 0.837428 0.275262 -0.462317 9 1 0 0.146673 1.942913 0.704938 10 1 0 0.728358 0.323193 -1.537046 11 6 0 1.911353 -0.577427 0.107313 12 1 0 2.392277 -0.116858 0.981960 13 1 0 1.506425 -1.546165 0.439167 14 1 0 2.693195 -0.785141 -0.634419 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9786425 3.5266513 2.8876402 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4121526727 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011375 0.000756 0.001864 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.852594593210E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0046 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 0.000334427 -0.000316645 -0.001612637 2 1 0.000034538 0.000068236 -0.000054608 3 1 -0.000017292 -0.000321800 -0.000008577 4 1 -0.000257991 0.000098188 0.000100500 5 6 -0.004234054 0.000396418 0.000858665 6 1 0.000126322 0.000574525 -0.000314862 7 7 0.000615992 -0.002112501 -0.000195942 8 6 0.003857971 0.002005097 -0.001470214 9 1 0.000172336 0.000122365 0.000825121 10 1 -0.001438788 0.000133598 0.000664031 11 6 0.000616246 -0.000742133 0.001450433 12 1 0.000597165 0.000278651 0.000124457 13 1 -0.000320247 -0.000119794 -0.000239177 14 1 -0.000086625 -0.000064205 -0.000127190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234054 RMS 0.001146063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003562842 RMS 0.000983403 Search for a saddle point. Step number 27 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10821 0.00029 0.00127 0.01503 0.02037 Eigenvalues --- 0.02797 0.04441 0.04486 0.04494 0.04650 Eigenvalues --- 0.05553 0.09117 0.09490 0.10712 0.10790 Eigenvalues --- 0.11079 0.11570 0.12046 0.12559 0.12729 Eigenvalues --- 0.14102 0.15193 0.17857 0.25877 0.25887 Eigenvalues --- 0.26100 0.26143 0.27214 0.27560 0.27878 Eigenvalues --- 0.28004 0.28644 0.42006 0.44474 0.51216 Eigenvalues --- 0.57300 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48648 -0.46674 0.43022 0.36423 0.34509 D11 A11 D12 A13 D17 1 0.19666 0.13373 0.07440 0.06975 0.06438 RFO step: Lambda0=1.109009105D-04 Lambda=-3.07427938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07062682 RMS(Int)= 0.00350889 Iteration 2 RMS(Cart)= 0.00369469 RMS(Int)= 0.00004233 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00004187 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07634 -0.00008 0.00000 -0.00034 -0.00034 2.07600 R2 2.07805 0.00000 0.00000 -0.00022 -0.00022 2.07783 R3 2.07682 -0.00002 0.00000 0.00005 0.00005 2.07687 R4 2.81427 0.00022 0.00000 0.00137 0.00137 2.81563 R5 2.05115 0.00035 0.00000 0.00018 0.00018 2.05133 R6 2.63400 -0.00356 0.00000 -0.00655 -0.00655 2.62745 R7 2.65975 -0.00264 0.00000 -0.00768 -0.00768 2.65207 R8 1.89985 -0.00038 0.00000 -0.00133 -0.00133 1.89852 R9 2.04338 0.00084 0.00000 0.00326 0.00326 2.04665 R10 2.80602 -0.00053 0.00000 0.00012 0.00012 2.80614 R11 2.07734 -0.00021 0.00000 0.00004 0.00004 2.07739 R12 2.08089 -0.00002 0.00000 -0.00091 -0.00091 2.07998 R13 2.07404 0.00001 0.00000 0.00037 0.00037 2.07442 A1 1.87715 -0.00012 0.00000 0.00014 0.00014 1.87729 A2 1.87420 0.00003 0.00000 -0.00101 -0.00101 1.87318 A3 1.94166 -0.00012 0.00000 -0.00144 -0.00144 1.94022 A4 1.87067 -0.00003 0.00000 0.00013 0.00013 1.87080 A5 1.92756 0.00057 0.00000 0.00262 0.00262 1.93018 A6 1.96858 -0.00034 0.00000 -0.00045 -0.00045 1.96813 A7 2.02256 0.00162 0.00000 0.00812 0.00798 2.03054 A8 2.11859 -0.00250 0.00000 -0.01413 -0.01425 2.10434 A9 2.11946 0.00071 0.00000 0.00041 0.00029 2.11976 A10 1.60537 -0.00283 0.00000 0.01212 0.01204 1.61742 A11 2.19351 0.00146 0.00000 0.00196 0.00188 2.19539 A12 2.18412 0.00078 0.00000 0.00137 0.00129 2.18541 A13 2.13890 0.00141 0.00000 0.00875 0.00871 2.14761 A14 2.07319 -0.00047 0.00000 0.00319 0.00316 2.07635 A15 2.07110 -0.00094 0.00000 -0.01192 -0.01195 2.05915 A16 1.96172 -0.00108 0.00000 -0.00433 -0.00433 1.95739 A17 1.93354 0.00071 0.00000 0.00414 0.00414 1.93769 A18 1.94403 0.00035 0.00000 0.00083 0.00083 1.94486 A19 1.86469 -0.00003 0.00000 -0.00049 -0.00049 1.86420 A20 1.88111 0.00028 0.00000 0.00027 0.00027 1.88138 A21 1.87458 -0.00023 0.00000 -0.00041 -0.00041 1.87416 D1 1.27340 0.00037 0.00000 -0.06574 -0.06572 1.20768 D2 -2.09184 -0.00032 0.00000 -0.09285 -0.09286 -2.18470 D3 -0.80978 0.00023 0.00000 -0.06670 -0.06668 -0.87647 D4 2.10816 -0.00047 0.00000 -0.09381 -0.09383 2.01434 D5 -2.90252 0.00009 0.00000 -0.06840 -0.06838 -2.97090 D6 0.01543 -0.00060 0.00000 -0.09551 -0.09553 -0.08010 D7 1.37747 0.00097 0.00000 -0.00231 -0.00237 1.37510 D8 -2.51094 0.00023 0.00000 0.01459 0.01457 -2.49636 D9 -2.00017 0.00032 0.00000 -0.03010 -0.03008 -2.03024 D10 0.39461 -0.00042 0.00000 -0.01319 -0.01313 0.38147 D11 0.90531 0.00068 0.00000 -0.01099 -0.01102 0.89429 D12 -2.23777 0.00082 0.00000 0.00383 0.00389 -2.23388 D13 -1.49560 0.00095 0.00000 -0.02809 -0.02816 -1.52376 D14 1.64451 0.00110 0.00000 -0.01328 -0.01324 1.63126 D15 -0.67309 0.00005 0.00000 0.11740 0.11744 -0.55566 D16 1.41157 -0.00022 0.00000 0.11672 0.11676 1.52833 D17 -2.78616 0.00019 0.00000 0.11951 0.11955 -2.66662 D18 2.46707 0.00019 0.00000 0.13165 0.13161 2.59868 D19 -1.73145 -0.00008 0.00000 0.13097 0.13093 -1.60052 D20 0.35400 0.00034 0.00000 0.13375 0.13372 0.48772 Item Value Threshold Converged? Maximum Force 0.003563 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.207452 0.001800 NO RMS Displacement 0.070659 0.001200 NO Predicted change in Energy=-1.191602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600374 -0.873223 0.518958 2 1 0 1.475749 -1.183014 1.565551 3 1 0 2.667890 -0.962965 0.271280 4 1 0 1.060218 -1.599880 -0.103998 5 6 0 1.130262 0.525448 0.312269 6 1 0 1.727993 1.307172 0.770496 7 7 0 0.177906 0.815195 -0.658420 8 6 0 -0.877814 0.365131 0.149336 9 1 0 0.156937 1.638682 -1.233538 10 1 0 -1.026009 0.700181 1.168529 11 6 0 -1.832549 -0.629096 -0.402984 12 1 0 -1.972939 -0.511192 -1.486894 13 1 0 -1.472341 -1.656074 -0.238498 14 1 0 -2.817894 -0.546865 0.073834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098571 0.000000 3 H 1.099540 1.773347 0.000000 4 H 1.099033 1.770265 1.769493 0.000000 5 C 1.489969 2.146839 2.140410 2.166842 0.000000 6 H 2.198564 2.626170 2.507219 3.108314 1.085517 7 N 2.502077 3.259337 3.197845 2.630293 1.390385 8 C 2.794917 3.153042 3.788236 2.771536 2.021044 9 H 3.385915 4.187616 3.916367 3.546838 2.139199 10 H 3.129766 3.156397 4.149217 3.355883 2.326632 11 C 3.562939 3.889317 4.562899 3.065927 3.259265 12 H 4.113767 4.654268 4.983229 3.506805 3.733828 13 H 3.260088 3.488497 4.228686 2.536750 3.440338 14 H 4.452610 4.589692 5.505084 4.022464 4.098127 6 7 8 9 10 6 H 0.000000 7 N 2.164858 0.000000 8 C 2.839633 1.403415 0.000000 9 H 2.567931 1.004655 2.145923 0.000000 10 H 2.848051 2.190977 1.083039 2.837265 0.000000 11 C 4.219437 2.488605 1.484946 3.129008 2.210688 12 H 4.700974 2.659287 2.155108 3.036860 3.068448 13 H 4.476721 3.001137 2.142229 3.807896 2.780445 14 H 4.958617 3.371383 2.145075 3.916051 2.442198 11 12 13 14 11 C 0.000000 12 H 1.099305 0.000000 13 H 1.100677 1.766309 0.000000 14 H 1.097735 1.775132 1.771556 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.637474 -0.886088 0.099019 2 1 0 -1.756145 -1.470864 -0.823377 3 1 0 -2.615953 -0.853780 0.599542 4 1 0 -0.955300 -1.444643 0.755166 5 6 0 -1.154090 0.492041 -0.196118 6 1 0 -1.854587 1.150563 -0.700103 7 7 0 -0.005854 0.984472 0.413994 8 6 0 0.838689 0.283202 -0.460386 9 1 0 0.136062 1.929958 0.722617 10 1 0 0.739211 0.325049 -1.538035 11 6 0 1.911585 -0.572021 0.107548 12 1 0 2.299632 -0.174832 1.056301 13 1 0 1.539076 -1.586592 0.315805 14 1 0 2.756727 -0.668971 -0.586253 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9983786 3.5333367 2.8926509 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4679117761 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006898 -0.000075 -0.002597 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851404161344E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0046 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 0.000144427 -0.000113421 0.000026380 2 1 0.000028930 0.000013419 0.000009026 3 1 0.000004821 -0.000028502 -0.000030147 4 1 -0.000005526 -0.000011517 0.000020588 5 6 -0.000545944 0.000110929 -0.000418431 6 1 -0.000024761 -0.000069456 0.000153171 7 7 0.000088250 -0.000270515 0.000226284 8 6 0.000252468 0.000460030 -0.000071944 9 1 -0.000048817 0.000102568 0.000095219 10 1 0.000052071 0.000027917 0.000009939 11 6 0.000064196 -0.000160929 -0.000020570 12 1 0.000035782 -0.000056839 -0.000001250 13 1 -0.000052444 -0.000028624 0.000026030 14 1 0.000006546 0.000024940 -0.000024297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545944 RMS 0.000156671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419256 RMS 0.000112798 Search for a saddle point. Step number 28 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10786 0.00023 0.00112 0.01535 0.02031 Eigenvalues --- 0.02800 0.04440 0.04485 0.04494 0.04650 Eigenvalues --- 0.05528 0.09109 0.09481 0.10712 0.10790 Eigenvalues --- 0.11083 0.11571 0.12064 0.12560 0.12732 Eigenvalues --- 0.14097 0.15208 0.17857 0.25877 0.25887 Eigenvalues --- 0.26100 0.26144 0.27221 0.27565 0.27878 Eigenvalues --- 0.28006 0.28644 0.42024 0.44489 0.51219 Eigenvalues --- 0.57343 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48610 -0.46424 0.43268 0.36479 0.34480 D11 A11 D12 A13 D17 1 0.19333 0.13793 0.07203 0.07070 0.06961 RFO step: Lambda0=1.422387779D-06 Lambda=-6.98301276D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08261221 RMS(Int)= 0.00560182 Iteration 2 RMS(Cart)= 0.00586398 RMS(Int)= 0.00002897 Iteration 3 RMS(Cart)= 0.00002535 RMS(Int)= 0.00002038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07600 0.00000 0.00000 -0.00053 -0.00053 2.07547 R2 2.07783 0.00001 0.00000 0.00063 0.00063 2.07846 R3 2.07687 0.00000 0.00000 -0.00028 -0.00028 2.07659 R4 2.81563 0.00019 0.00000 0.00148 0.00148 2.81712 R5 2.05133 0.00000 0.00000 0.00034 0.00034 2.05167 R6 2.62745 -0.00042 0.00000 -0.00424 -0.00424 2.62321 R7 2.65207 -0.00040 0.00000 -0.00116 -0.00116 2.65091 R8 1.89852 0.00003 0.00000 0.00140 0.00140 1.89992 R9 2.04665 0.00001 0.00000 0.00072 0.00072 2.04737 R10 2.80614 0.00012 0.00000 0.00060 0.00060 2.80674 R11 2.07739 -0.00001 0.00000 -0.00074 -0.00074 2.07665 R12 2.07998 0.00001 0.00000 -0.00038 -0.00038 2.07960 R13 2.07442 -0.00001 0.00000 0.00120 0.00120 2.07562 A1 1.87729 -0.00001 0.00000 0.00073 0.00073 1.87802 A2 1.87318 0.00000 0.00000 0.00120 0.00120 1.87438 A3 1.94022 -0.00001 0.00000 -0.00049 -0.00049 1.93973 A4 1.87080 -0.00002 0.00000 -0.00174 -0.00174 1.86906 A5 1.93018 0.00003 0.00000 -0.00158 -0.00158 1.92860 A6 1.96813 0.00002 0.00000 0.00188 0.00188 1.97002 A7 2.03054 -0.00015 0.00000 -0.00514 -0.00515 2.02539 A8 2.10434 0.00008 0.00000 0.00244 0.00243 2.10676 A9 2.11976 0.00007 0.00000 0.00460 0.00460 2.12435 A10 1.61742 -0.00024 0.00000 0.00869 0.00869 1.62611 A11 2.19539 0.00019 0.00000 -0.00294 -0.00293 2.19246 A12 2.18541 -0.00005 0.00000 -0.00789 -0.00789 2.17752 A13 2.14761 -0.00005 0.00000 -0.00131 -0.00139 2.14622 A14 2.07635 -0.00001 0.00000 0.00286 0.00278 2.07913 A15 2.05915 0.00006 0.00000 -0.00182 -0.00190 2.05725 A16 1.95739 0.00003 0.00000 0.00453 0.00453 1.96192 A17 1.93769 0.00005 0.00000 0.00050 0.00050 1.93818 A18 1.94486 -0.00003 0.00000 -0.00438 -0.00438 1.94048 A19 1.86420 -0.00004 0.00000 0.00163 0.00162 1.86582 A20 1.88138 0.00000 0.00000 -0.00150 -0.00149 1.87989 A21 1.87416 -0.00002 0.00000 -0.00082 -0.00082 1.87334 D1 1.20768 -0.00004 0.00000 -0.07867 -0.07866 1.12903 D2 -2.18470 -0.00002 0.00000 -0.06984 -0.06985 -2.25455 D3 -0.87647 -0.00004 0.00000 -0.07822 -0.07821 -0.95468 D4 2.01434 -0.00002 0.00000 -0.06940 -0.06941 1.94493 D5 -2.97090 -0.00004 0.00000 -0.07616 -0.07615 -3.04704 D6 -0.08010 -0.00002 0.00000 -0.06733 -0.06734 -0.14744 D7 1.37510 0.00017 0.00000 -0.00270 -0.00271 1.37239 D8 -2.49636 0.00000 0.00000 -0.00735 -0.00737 -2.50373 D9 -2.03024 0.00016 0.00000 0.00516 0.00517 -2.02508 D10 0.38147 -0.00002 0.00000 0.00050 0.00052 0.38199 D11 0.89429 0.00009 0.00000 -0.01190 -0.01190 0.88238 D12 -2.23388 0.00016 0.00000 0.01253 0.01252 -2.22136 D13 -1.52376 0.00011 0.00000 -0.01035 -0.01035 -1.53411 D14 1.63126 0.00018 0.00000 0.01407 0.01408 1.64534 D15 -0.55566 0.00001 0.00000 0.16327 0.16327 -0.39239 D16 1.52833 0.00002 0.00000 0.16873 0.16873 1.69706 D17 -2.66662 0.00001 0.00000 0.16512 0.16513 -2.50149 D18 2.59868 0.00008 0.00000 0.18645 0.18645 2.78513 D19 -1.60052 0.00008 0.00000 0.19191 0.19191 -1.40861 D20 0.48772 0.00007 0.00000 0.18830 0.18831 0.67603 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.249201 0.001800 NO RMS Displacement 0.082673 0.001200 NO Predicted change in Energy=-4.199615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.607201 -0.871215 0.499243 2 1 0 1.557276 -1.174788 1.553564 3 1 0 2.654241 -0.964232 0.175551 4 1 0 1.024009 -1.600170 -0.080467 5 6 0 1.127621 0.528819 0.319637 6 1 0 1.722902 1.301510 0.796421 7 7 0 0.168838 0.832467 -0.637167 8 6 0 -0.886459 0.362493 0.158651 9 1 0 0.139611 1.670859 -1.191301 10 1 0 -1.029679 0.667739 1.188271 11 6 0 -1.830661 -0.634310 -0.407803 12 1 0 -1.847234 -0.618496 -1.506479 13 1 0 -1.554413 -1.656089 -0.106626 14 1 0 -2.855467 -0.455086 -0.055574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098290 0.000000 3 H 1.099874 1.773861 0.000000 4 H 1.098887 1.770701 1.768507 0.000000 5 C 1.490754 2.146964 2.140217 2.168735 0.000000 6 H 2.196004 2.594754 2.527144 3.110809 1.085695 7 N 2.502568 3.279654 3.172674 2.637983 1.388143 8 C 2.802923 3.206377 3.781142 2.749384 2.027338 9 H 3.387315 4.200210 3.890418 3.565914 2.136201 10 H 3.129900 3.196980 4.154539 3.312211 2.329757 11 C 3.563390 3.951860 4.534699 3.031365 3.260900 12 H 4.002488 4.611292 4.817887 3.352795 3.674343 13 H 3.313443 3.559564 4.274466 2.579161 3.485517 14 H 4.516235 4.751799 5.538007 4.045018 4.119932 6 7 8 9 10 6 H 0.000000 7 N 2.165707 0.000000 8 C 2.845570 1.402802 0.000000 9 H 2.567931 1.005396 2.141731 0.000000 10 H 2.851651 2.189932 1.083423 2.834758 0.000000 11 C 4.222009 2.490389 1.485262 3.132035 2.210057 12 H 4.662150 2.631643 2.158260 3.047628 3.095880 13 H 4.505960 3.073105 2.142710 3.887778 2.711508 14 H 4.977246 3.338032 2.142736 3.844477 2.478181 11 12 13 14 11 C 0.000000 12 H 1.098915 0.000000 13 H 1.100478 1.766898 0.000000 14 H 1.098368 1.774362 1.771371 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.638298 -0.887424 0.096690 2 1 0 -1.827461 -1.443699 -0.831220 3 1 0 -2.580625 -0.854891 0.662979 4 1 0 -0.924200 -1.473810 0.691473 5 6 0 -1.155322 0.492865 -0.192938 6 1 0 -1.858225 1.147502 -0.699012 7 7 0 -0.007302 0.984029 0.413485 8 6 0 0.844232 0.289508 -0.458515 9 1 0 0.133951 1.931377 0.719101 10 1 0 0.740652 0.324976 -1.536391 11 6 0 1.911278 -0.574187 0.108447 12 1 0 2.180507 -0.288273 1.134791 13 1 0 1.591322 -1.626561 0.142937 14 1 0 2.823851 -0.529397 -0.501157 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9883873 3.5298089 2.8874366 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4404918060 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007186 0.000794 -0.000686 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851284884423E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0046 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 -0.000318903 0.000244001 -0.000153857 2 1 -0.000065376 -0.000011887 -0.000002754 3 1 -0.000008848 0.000064551 0.000053245 4 1 -0.000044742 0.000019843 -0.000027913 5 6 0.000892852 -0.000159859 0.000970594 6 1 0.000071198 0.000189842 -0.000379608 7 7 -0.000316254 0.000504121 -0.000408658 8 6 -0.000265939 -0.001049378 0.000099785 9 1 0.000161564 -0.000164502 -0.000102555 10 1 0.000045109 -0.000096655 -0.000086056 11 6 -0.000161423 0.000333627 0.000061664 12 1 -0.000006814 0.000060132 -0.000017445 13 1 0.000057988 0.000058179 0.000015201 14 1 -0.000040412 0.000007985 -0.000021643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049378 RMS 0.000312035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604500 RMS 0.000206335 Search for a saddle point. Step number 29 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10824 0.00040 0.00143 0.01519 0.01988 Eigenvalues --- 0.02778 0.04438 0.04484 0.04494 0.04650 Eigenvalues --- 0.05416 0.09091 0.09507 0.10713 0.10791 Eigenvalues --- 0.11089 0.11570 0.12080 0.12562 0.12737 Eigenvalues --- 0.14104 0.15236 0.17874 0.25877 0.25887 Eigenvalues --- 0.26100 0.26144 0.27229 0.27567 0.27878 Eigenvalues --- 0.28009 0.28643 0.42029 0.44500 0.51211 Eigenvalues --- 0.57391 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48412 -0.46548 0.43470 0.36423 0.34541 D11 A11 D12 A13 D17 1 0.19146 0.13760 0.07158 0.07118 0.06491 RFO step: Lambda0=4.535506707D-06 Lambda=-2.72894011D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02516259 RMS(Int)= 0.00046145 Iteration 2 RMS(Cart)= 0.00048327 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07547 0.00000 0.00000 0.00027 0.00027 2.07574 R2 2.07846 -0.00003 0.00000 -0.00032 -0.00032 2.07814 R3 2.07659 0.00003 0.00000 0.00031 0.00031 2.07691 R4 2.81712 -0.00045 0.00000 -0.00109 -0.00109 2.81602 R5 2.05167 0.00001 0.00000 -0.00032 -0.00032 2.05134 R6 2.62321 0.00060 0.00000 0.00281 0.00281 2.62602 R7 2.65091 0.00054 0.00000 0.00078 0.00078 2.65169 R8 1.89992 -0.00009 0.00000 -0.00076 -0.00076 1.89916 R9 2.04737 -0.00011 0.00000 -0.00028 -0.00028 2.04709 R10 2.80674 -0.00023 0.00000 -0.00040 -0.00040 2.80634 R11 2.07665 0.00002 0.00000 0.00034 0.00034 2.07699 R12 2.07960 -0.00004 0.00000 0.00002 0.00002 2.07962 R13 2.07562 0.00003 0.00000 -0.00029 -0.00029 2.07533 A1 1.87802 0.00003 0.00000 -0.00026 -0.00026 1.87776 A2 1.87438 0.00001 0.00000 -0.00057 -0.00057 1.87381 A3 1.93973 0.00000 0.00000 -0.00002 -0.00002 1.93971 A4 1.86906 0.00007 0.00000 0.00107 0.00107 1.87013 A5 1.92860 -0.00005 0.00000 0.00105 0.00105 1.92964 A6 1.97002 -0.00006 0.00000 -0.00124 -0.00124 1.96877 A7 2.02539 0.00045 0.00000 0.00421 0.00420 2.02958 A8 2.10676 -0.00034 0.00000 -0.00309 -0.00310 2.10366 A9 2.12435 -0.00013 0.00000 -0.00277 -0.00278 2.12158 A10 1.62611 0.00028 0.00000 -0.00572 -0.00572 1.62038 A11 2.19246 -0.00040 0.00000 0.00125 0.00126 2.19371 A12 2.17752 0.00025 0.00000 0.00314 0.00313 2.18066 A13 2.14622 -0.00005 0.00000 0.00153 0.00151 2.14773 A14 2.07913 0.00012 0.00000 -0.00116 -0.00118 2.07795 A15 2.05725 -0.00007 0.00000 -0.00002 -0.00004 2.05721 A16 1.96192 -0.00005 0.00000 -0.00153 -0.00153 1.96039 A17 1.93818 -0.00009 0.00000 -0.00026 -0.00026 1.93792 A18 1.94048 0.00005 0.00000 0.00126 0.00126 1.94174 A19 1.86582 0.00007 0.00000 -0.00029 -0.00029 1.86554 A20 1.87989 -0.00001 0.00000 0.00021 0.00021 1.88010 A21 1.87334 0.00004 0.00000 0.00066 0.00066 1.87400 D1 1.12903 0.00009 0.00000 0.03535 0.03536 1.16439 D2 -2.25455 0.00002 0.00000 0.02764 0.02763 -2.22692 D3 -0.95468 0.00008 0.00000 0.03500 0.03501 -0.91967 D4 1.94493 0.00001 0.00000 0.02728 0.02728 1.97221 D5 -3.04704 0.00006 0.00000 0.03373 0.03374 -3.01331 D6 -0.14744 -0.00002 0.00000 0.02602 0.02601 -0.12143 D7 1.37239 -0.00038 0.00000 0.00335 0.00334 1.37573 D8 -2.50373 -0.00004 0.00000 0.00272 0.00271 -2.50102 D9 -2.02508 -0.00038 0.00000 -0.00384 -0.00383 -2.02891 D10 0.38199 -0.00004 0.00000 -0.00448 -0.00447 0.37752 D11 0.88238 -0.00022 0.00000 0.00301 0.00301 0.88539 D12 -2.22136 -0.00039 0.00000 -0.00813 -0.00813 -2.22949 D13 -1.53411 -0.00016 0.00000 0.00477 0.00477 -1.52933 D14 1.64534 -0.00032 0.00000 -0.00637 -0.00637 1.63897 D15 -0.39239 0.00007 0.00000 -0.04239 -0.04239 -0.43478 D16 1.69706 0.00005 0.00000 -0.04398 -0.04398 1.65308 D17 -2.50149 0.00008 0.00000 -0.04248 -0.04248 -2.54397 D18 2.78513 -0.00009 0.00000 -0.05299 -0.05299 2.73214 D19 -1.40861 -0.00010 0.00000 -0.05458 -0.05458 -1.46318 D20 0.67603 -0.00007 0.00000 -0.05309 -0.05308 0.62295 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.074553 0.001800 NO RMS Displacement 0.025156 0.001200 NO Predicted change in Energy=-1.165292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605223 -0.871307 0.503819 2 1 0 1.524886 -1.181365 1.554518 3 1 0 2.661312 -0.961192 0.210649 4 1 0 1.039278 -1.597364 -0.096566 5 6 0 1.127939 0.528153 0.318528 6 1 0 1.723527 1.305244 0.787320 7 7 0 0.171762 0.826207 -0.644778 8 6 0 -0.881912 0.361478 0.156973 9 1 0 0.144154 1.659979 -1.205203 10 1 0 -1.026414 0.675926 1.183486 11 6 0 -1.831292 -0.632804 -0.404686 12 1 0 -1.882359 -0.587865 -1.501673 13 1 0 -1.531671 -1.658193 -0.140344 14 1 0 -2.846649 -0.477399 -0.016122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098435 0.000000 3 H 1.099706 1.773676 0.000000 4 H 1.099052 1.770579 1.769206 0.000000 5 C 1.490175 2.146553 2.140332 2.167484 0.000000 6 H 2.198123 2.609842 2.519668 3.110399 1.085523 7 N 2.501128 3.270810 3.181888 2.631885 1.389629 8 C 2.797482 3.182165 3.782430 2.755416 2.023211 9 H 3.385688 4.194725 3.900161 3.555362 2.137900 10 H 3.127521 3.177472 4.150409 3.327681 2.326204 11 C 3.562569 3.924708 4.546424 3.043926 3.260047 12 H 4.033059 4.615394 4.869945 3.395493 3.690599 13 H 3.297611 3.527387 4.264987 2.572041 3.473355 14 H 4.499407 4.698169 5.533816 4.044900 4.113450 6 7 8 9 10 6 H 0.000000 7 N 2.165261 0.000000 8 C 2.841891 1.403213 0.000000 9 H 2.567178 1.004994 2.143464 0.000000 10 H 2.848712 2.191063 1.083276 2.836269 0.000000 11 C 4.220621 2.489695 1.485052 3.130506 2.209727 12 H 4.671805 2.636907 2.157140 3.040962 3.088671 13 H 4.498759 3.054240 2.142348 3.866856 2.730553 14 H 4.970899 3.347447 2.143331 3.863573 2.466267 11 12 13 14 11 C 0.000000 12 H 1.099095 0.000000 13 H 1.100487 1.766862 0.000000 14 H 1.098218 1.774520 1.771686 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.637006 -0.886905 0.098340 2 1 0 -1.796030 -1.456854 -0.827094 3 1 0 -2.595057 -0.854209 0.637250 4 1 0 -0.934886 -1.460083 0.719958 5 6 0 -1.154768 0.492028 -0.195958 6 1 0 -1.856237 1.149213 -0.700349 7 7 0 -0.007398 0.983943 0.414476 8 6 0 0.840687 0.286251 -0.459014 9 1 0 0.134091 1.930771 0.720272 10 1 0 0.738575 0.323137 -1.536836 11 6 0 1.911632 -0.572301 0.107859 12 1 0 2.213886 -0.252371 1.114982 13 1 0 1.577320 -1.617452 0.191326 14 1 0 2.806860 -0.564184 -0.528208 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9959040 3.5324548 2.8912311 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4607823802 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002460 -0.000141 -0.000055 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851171553790E-01 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0046 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 0.000022006 -0.000017625 0.000066405 2 1 -0.000008235 -0.000021621 -0.000003176 3 1 -0.000000692 0.000009172 0.000012748 4 1 0.000020482 -0.000008569 0.000003368 5 6 0.000080661 -0.000002497 -0.000111573 6 1 0.000016290 -0.000015397 -0.000002686 7 7 -0.000154915 0.000177774 0.000054830 8 6 0.000012370 -0.000223720 0.000058740 9 1 0.000082131 0.000021003 -0.000015272 10 1 -0.000008500 0.000077295 -0.000050312 11 6 -0.000056114 0.000023734 -0.000020408 12 1 0.000002087 -0.000010827 0.000003402 13 1 -0.000005241 -0.000003526 0.000009344 14 1 -0.000002331 -0.000005194 -0.000005409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223720 RMS 0.000061467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131103 RMS 0.000041845 Search for a saddle point. Step number 30 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10761 0.00040 0.00109 0.01527 0.01972 Eigenvalues --- 0.02773 0.04436 0.04483 0.04494 0.04649 Eigenvalues --- 0.05379 0.09125 0.09512 0.10713 0.10789 Eigenvalues --- 0.11084 0.11568 0.12088 0.12564 0.12736 Eigenvalues --- 0.14126 0.15241 0.17883 0.25877 0.25887 Eigenvalues --- 0.26100 0.26144 0.27239 0.27568 0.27878 Eigenvalues --- 0.28011 0.28643 0.42038 0.44510 0.51211 Eigenvalues --- 0.57438 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48349 -0.46499 0.43676 0.36411 0.34543 D11 A11 D12 A13 D17 1 0.19042 0.13792 0.07104 0.06959 0.06542 RFO step: Lambda0=6.922511878D-08 Lambda=-1.36406003D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00456766 RMS(Int)= 0.00001983 Iteration 2 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07574 0.00000 0.00000 0.00004 0.00004 2.07578 R2 2.07814 0.00000 0.00000 -0.00007 -0.00007 2.07808 R3 2.07691 -0.00001 0.00000 -0.00003 -0.00003 2.07688 R4 2.81602 0.00006 0.00000 0.00012 0.00012 2.81615 R5 2.05134 0.00000 0.00000 0.00005 0.00005 2.05139 R6 2.62602 0.00008 0.00000 0.00002 0.00002 2.62604 R7 2.65169 0.00009 0.00000 0.00013 0.00013 2.65182 R8 1.89916 0.00002 0.00000 0.00005 0.00005 1.89921 R9 2.04709 -0.00002 0.00000 -0.00006 -0.00006 2.04704 R10 2.80634 0.00004 0.00000 0.00002 0.00002 2.80636 R11 2.07699 0.00000 0.00000 -0.00003 -0.00003 2.07696 R12 2.07962 0.00000 0.00000 0.00003 0.00003 2.07965 R13 2.07533 0.00000 0.00000 -0.00003 -0.00003 2.07530 A1 1.87776 -0.00001 0.00000 -0.00012 -0.00012 1.87764 A2 1.87381 -0.00002 0.00000 -0.00019 -0.00019 1.87362 A3 1.93971 0.00002 0.00000 0.00022 0.00022 1.93993 A4 1.87013 -0.00001 0.00000 0.00013 0.00013 1.87026 A5 1.92964 -0.00002 0.00000 -0.00001 -0.00001 1.92964 A6 1.96877 0.00003 0.00000 -0.00004 -0.00004 1.96873 A7 2.02958 -0.00008 0.00000 -0.00067 -0.00067 2.02891 A8 2.10366 0.00013 0.00000 0.00095 0.00095 2.10461 A9 2.12158 -0.00004 0.00000 0.00016 0.00016 2.12174 A10 1.62038 0.00010 0.00000 0.00009 0.00009 1.62048 A11 2.19371 -0.00009 0.00000 -0.00041 -0.00041 2.19330 A12 2.18066 0.00003 0.00000 0.00034 0.00034 2.18099 A13 2.14773 -0.00008 0.00000 -0.00050 -0.00050 2.14723 A14 2.07795 0.00007 0.00000 0.00018 0.00018 2.07812 A15 2.05721 0.00001 0.00000 0.00034 0.00034 2.05755 A16 1.96039 0.00001 0.00000 -0.00003 -0.00003 1.96036 A17 1.93792 0.00000 0.00000 -0.00002 -0.00002 1.93790 A18 1.94174 0.00001 0.00000 0.00007 0.00007 1.94181 A19 1.86554 0.00000 0.00000 -0.00004 -0.00004 1.86550 A20 1.88010 -0.00001 0.00000 0.00010 0.00010 1.88020 A21 1.87400 -0.00001 0.00000 -0.00008 -0.00008 1.87392 D1 1.16439 0.00000 0.00000 0.00921 0.00921 1.17359 D2 -2.22692 0.00002 0.00000 0.01112 0.01112 -2.21580 D3 -0.91967 0.00000 0.00000 0.00922 0.00922 -0.91045 D4 1.97221 0.00002 0.00000 0.01114 0.01114 1.98335 D5 -3.01331 0.00001 0.00000 0.00909 0.00909 -3.00421 D6 -0.12143 0.00003 0.00000 0.01101 0.01101 -0.11042 D7 1.37573 -0.00006 0.00000 -0.00131 -0.00131 1.37442 D8 -2.50102 0.00002 0.00000 -0.00106 -0.00106 -2.50208 D9 -2.02891 -0.00004 0.00000 0.00060 0.00060 -2.02831 D10 0.37752 0.00004 0.00000 0.00085 0.00085 0.37837 D11 0.88539 0.00005 0.00000 0.00142 0.00142 0.88681 D12 -2.22949 -0.00001 0.00000 0.00071 0.00071 -2.22878 D13 -1.52933 0.00004 0.00000 0.00164 0.00164 -1.52769 D14 1.63897 -0.00001 0.00000 0.00094 0.00094 1.63991 D15 -0.43478 0.00003 0.00000 -0.00117 -0.00117 -0.43595 D16 1.65308 0.00003 0.00000 -0.00126 -0.00126 1.65182 D17 -2.54397 0.00003 0.00000 -0.00133 -0.00133 -2.54531 D18 2.73214 -0.00002 0.00000 -0.00183 -0.00183 2.73031 D19 -1.46318 -0.00002 0.00000 -0.00191 -0.00191 -1.46510 D20 0.62295 -0.00002 0.00000 -0.00199 -0.00199 0.62096 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.017543 0.001800 NO RMS Displacement 0.004568 0.001200 NO Predicted change in Energy=-6.474130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605275 -0.871519 0.503247 2 1 0 1.515602 -1.184138 1.552451 3 1 0 2.664081 -0.959819 0.219680 4 1 0 1.045470 -1.596753 -0.103823 5 6 0 1.128431 0.527973 0.316550 6 1 0 1.724404 1.304802 0.785348 7 7 0 0.171277 0.826410 -0.645686 8 6 0 -0.881774 0.361769 0.157057 9 1 0 0.143705 1.660358 -1.205899 10 1 0 -1.025475 0.677339 1.183305 11 6 0 -1.831558 -0.632861 -0.403322 12 1 0 -1.884457 -0.587595 -1.500195 13 1 0 -1.530869 -1.658178 -0.139851 14 1 0 -2.846327 -0.478285 -0.012941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098454 0.000000 3 H 1.099671 1.773584 0.000000 4 H 1.099035 1.770457 1.769248 0.000000 5 C 1.490240 2.146783 2.140358 2.167500 0.000000 6 H 2.197760 2.612828 2.516244 3.109758 1.085550 7 N 2.501872 3.268229 3.186463 2.632404 1.389643 8 C 2.797545 3.175589 3.784653 2.760097 2.023360 9 H 3.386410 4.193060 3.905112 3.554789 2.137717 10 H 3.127665 3.171505 4.149902 3.334218 2.326561 11 C 3.562393 3.915665 4.550363 3.048947 3.259952 12 H 4.033934 4.608136 4.877060 3.398931 3.690874 13 H 3.296636 3.517042 4.267853 2.577323 3.472670 14 H 4.498649 4.687761 5.536296 4.050347 4.113370 6 7 8 9 10 6 H 0.000000 7 N 2.165392 0.000000 8 C 2.841870 1.403283 0.000000 9 H 2.567118 1.005021 2.143733 0.000000 10 H 2.848494 2.190809 1.083245 2.835772 0.000000 11 C 4.220467 2.489892 1.485060 3.131237 2.209927 12 H 4.672125 2.637355 2.157116 3.041931 3.088540 13 H 4.498005 3.053907 2.142350 3.866954 2.731447 14 H 4.970739 3.347914 2.143375 3.864871 2.466165 11 12 13 14 11 C 0.000000 12 H 1.099080 0.000000 13 H 1.100502 1.766836 0.000000 14 H 1.098202 1.774561 1.771633 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.637023 -0.887055 0.098273 2 1 0 -1.785937 -1.460184 -0.826901 3 1 0 -2.600310 -0.854813 0.627719 4 1 0 -0.939728 -1.456979 0.728231 5 6 0 -1.154768 0.492095 -0.195310 6 1 0 -1.856312 1.148634 -0.700493 7 7 0 -0.007126 0.984574 0.414189 8 6 0 0.840730 0.286144 -0.459045 9 1 0 0.134027 1.931751 0.719147 10 1 0 0.738585 0.323419 -1.536819 11 6 0 1.911453 -0.572614 0.107956 12 1 0 2.214781 -0.251721 1.114433 13 1 0 1.576301 -1.617384 0.193012 14 1 0 2.806122 -0.566156 -0.528891 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9921902 3.5328842 2.8908785 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4574475527 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000233 0.000150 0.000010 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851164320827E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0046 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 -0.000018094 0.000016023 -0.000015627 2 1 -0.000005339 -0.000002767 0.000000865 3 1 -0.000001195 0.000005208 0.000003110 4 1 -0.000006552 0.000002773 -0.000002286 5 6 0.000008423 -0.000027685 0.000029361 6 1 0.000005756 0.000018836 -0.000041027 7 7 -0.000063531 0.000092049 0.000029353 8 6 0.000079941 -0.000181432 0.000037219 9 1 0.000051517 0.000000150 -0.000007969 10 1 -0.000024467 0.000042152 -0.000032126 11 6 -0.000022863 0.000034222 -0.000000605 12 1 0.000000856 -0.000006240 -0.000002404 13 1 0.000000234 0.000003648 0.000009581 14 1 -0.000004686 0.000003064 -0.000007445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181432 RMS 0.000039896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053720 RMS 0.000019911 Search for a saddle point. Step number 31 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 25 26 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10707 0.00051 0.00082 0.01521 0.01928 Eigenvalues --- 0.02729 0.04431 0.04480 0.04495 0.04647 Eigenvalues --- 0.05211 0.09140 0.09530 0.10712 0.10788 Eigenvalues --- 0.11080 0.11564 0.12099 0.12566 0.12735 Eigenvalues --- 0.14141 0.15208 0.17885 0.25877 0.25887 Eigenvalues --- 0.26100 0.26144 0.27249 0.27562 0.27878 Eigenvalues --- 0.28012 0.28641 0.42042 0.44499 0.51205 Eigenvalues --- 0.57443 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.48101 -0.46473 0.43991 0.36507 0.34631 D11 A11 D12 A13 D17 1 0.18702 0.13895 0.07108 0.06995 0.06334 RFO step: Lambda0=5.372813368D-09 Lambda=-7.55146521D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00464203 RMS(Int)= 0.00001462 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07578 0.00000 0.00000 0.00005 0.00005 2.07583 R2 2.07808 0.00000 0.00000 -0.00008 -0.00008 2.07800 R3 2.07688 0.00000 0.00000 0.00008 0.00008 2.07696 R4 2.81615 -0.00003 0.00000 -0.00007 -0.00007 2.81607 R5 2.05139 0.00000 0.00000 -0.00004 -0.00004 2.05135 R6 2.62604 -0.00003 0.00000 0.00000 0.00000 2.62605 R7 2.65182 0.00002 0.00000 -0.00011 -0.00011 2.65171 R8 1.89921 0.00000 0.00000 -0.00007 -0.00007 1.89914 R9 2.04704 -0.00001 0.00000 -0.00002 -0.00002 2.04701 R10 2.80636 -0.00001 0.00000 -0.00003 -0.00003 2.80632 R11 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 R12 2.07965 0.00000 0.00000 -0.00002 -0.00002 2.07963 R13 2.07530 0.00000 0.00000 0.00006 0.00006 2.07536 A1 1.87764 0.00000 0.00000 -0.00004 -0.00004 1.87760 A2 1.87362 0.00000 0.00000 -0.00010 -0.00010 1.87352 A3 1.93993 0.00000 0.00000 0.00001 0.00001 1.93995 A4 1.87026 0.00001 0.00000 0.00027 0.00027 1.87053 A5 1.92964 0.00000 0.00000 0.00022 0.00022 1.92985 A6 1.96873 -0.00001 0.00000 -0.00035 -0.00035 1.96838 A7 2.02891 0.00004 0.00000 0.00054 0.00054 2.02945 A8 2.10461 -0.00003 0.00000 -0.00054 -0.00054 2.10407 A9 2.12174 -0.00002 0.00000 -0.00023 -0.00023 2.12151 A10 1.62048 0.00001 0.00000 -0.00026 -0.00026 1.62021 A11 2.19330 -0.00003 0.00000 0.00015 0.00015 2.19345 A12 2.18099 0.00005 0.00000 0.00037 0.00037 2.18136 A13 2.14723 -0.00002 0.00000 -0.00001 -0.00001 2.14722 A14 2.07812 0.00003 0.00000 0.00013 0.00013 2.07826 A15 2.05755 -0.00001 0.00000 -0.00009 -0.00009 2.05746 A16 1.96036 0.00001 0.00000 0.00028 0.00028 1.96064 A17 1.93790 -0.00001 0.00000 -0.00011 -0.00011 1.93779 A18 1.94181 0.00000 0.00000 -0.00019 -0.00019 1.94162 A19 1.86550 0.00000 0.00000 0.00009 0.00009 1.86558 A20 1.88020 0.00000 0.00000 -0.00012 -0.00012 1.88007 A21 1.87392 0.00000 0.00000 0.00007 0.00007 1.87399 D1 1.17359 0.00001 0.00000 0.00800 0.00800 1.18160 D2 -2.21580 0.00000 0.00000 0.00698 0.00698 -2.20882 D3 -0.91045 0.00001 0.00000 0.00790 0.00790 -0.90255 D4 1.98335 0.00000 0.00000 0.00687 0.00687 1.99022 D5 -3.00421 0.00001 0.00000 0.00764 0.00764 -2.99657 D6 -0.11042 -0.00001 0.00000 0.00661 0.00661 -0.10380 D7 1.37442 -0.00004 0.00000 -0.00045 -0.00045 1.37397 D8 -2.50208 0.00001 0.00000 -0.00006 -0.00006 -2.50215 D9 -2.02831 -0.00005 0.00000 -0.00143 -0.00143 -2.02974 D10 0.37837 0.00001 0.00000 -0.00104 -0.00104 0.37733 D11 0.88681 0.00003 0.00000 0.00093 0.00093 0.88773 D12 -2.22878 -0.00001 0.00000 -0.00040 -0.00040 -2.22917 D13 -1.52769 0.00003 0.00000 0.00068 0.00068 -1.52702 D14 1.63991 -0.00002 0.00000 -0.00065 -0.00065 1.63926 D15 -0.43595 0.00003 0.00000 0.00856 0.00856 -0.42740 D16 1.65182 0.00003 0.00000 0.00878 0.00878 1.66060 D17 -2.54531 0.00003 0.00000 0.00866 0.00866 -2.53665 D18 2.73031 -0.00001 0.00000 0.00730 0.00730 2.73761 D19 -1.46510 -0.00001 0.00000 0.00752 0.00752 -1.45757 D20 0.62096 -0.00001 0.00000 0.00740 0.00740 0.62836 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.014374 0.001800 NO RMS Displacement 0.004642 0.001200 NO Predicted change in Energy=-3.748952D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605350 -0.871314 0.501499 2 1 0 1.509885 -1.187178 1.549246 3 1 0 2.665757 -0.958271 0.223715 4 1 0 1.049080 -1.594895 -0.110845 5 6 0 1.128598 0.528366 0.316287 6 1 0 1.725253 1.305198 0.784159 7 7 0 0.170684 0.826989 -0.645135 8 6 0 -0.881337 0.361179 0.158177 9 1 0 0.142386 1.661090 -1.205015 10 1 0 -1.024808 0.676611 1.184487 11 6 0 -1.831384 -0.633265 -0.402042 12 1 0 -1.879287 -0.593106 -1.499336 13 1 0 -1.534916 -1.658153 -0.132244 14 1 0 -2.847475 -0.473751 -0.017033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098480 0.000000 3 H 1.099631 1.773547 0.000000 4 H 1.099078 1.770446 1.769425 0.000000 5 C 1.490201 2.146778 2.140448 2.167257 0.000000 6 H 2.198062 2.616043 2.514347 3.109467 1.085528 7 N 2.501454 3.265829 3.188643 2.631077 1.389643 8 C 2.796519 3.170240 3.785117 2.761359 2.023064 9 H 3.386078 4.191496 3.907649 3.552568 2.137765 10 H 3.127343 3.167242 4.149239 3.337459 2.326565 11 C 3.561488 3.908762 4.552084 3.050672 3.259889 12 H 4.027833 4.597093 4.874390 3.392171 3.688029 13 H 3.298790 3.509992 4.273429 2.584858 3.475105 14 H 4.500509 4.684954 5.539715 4.055725 4.113940 6 7 8 9 10 6 H 0.000000 7 N 2.165237 0.000000 8 C 2.842066 1.403224 0.000000 9 H 2.566893 1.004982 2.143844 0.000000 10 H 2.849248 2.190737 1.083233 2.835711 0.000000 11 C 4.220708 2.489922 1.485043 3.131229 2.209844 12 H 4.670184 2.636041 2.157293 3.042234 3.089534 13 H 4.499994 3.057460 2.142244 3.870601 2.728573 14 H 4.971561 3.346001 2.143247 3.861103 2.467610 11 12 13 14 11 C 0.000000 12 H 1.099073 0.000000 13 H 1.100491 1.766878 0.000000 14 H 1.098234 1.774502 1.771692 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.636208 -0.887410 0.098346 2 1 0 -1.778137 -1.463059 -0.826393 3 1 0 -2.602783 -0.856154 0.621743 4 1 0 -0.941273 -1.454239 0.733755 5 6 0 -1.154978 0.492005 -0.195476 6 1 0 -1.857006 1.148724 -0.699704 7 7 0 -0.007483 0.984704 0.414123 8 6 0 0.840254 0.286070 -0.458969 9 1 0 0.133548 1.931805 0.719246 10 1 0 0.738583 0.323816 -1.536760 11 6 0 1.911299 -0.572299 0.107967 12 1 0 2.209088 -0.256474 1.117689 13 1 0 1.579336 -1.618685 0.185139 14 1 0 2.808827 -0.558852 -0.524790 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9913841 3.5342403 2.8916371 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4619266245 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000153 0.000170 -0.000197 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851160287464E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0046 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 0.000012626 -0.000013586 0.000033525 2 1 0.000007102 -0.000007327 -0.000000980 3 1 -0.000002934 0.000000805 -0.000004349 4 1 0.000004197 -0.000004534 0.000008752 5 6 0.000032333 -0.000021226 -0.000055844 6 1 -0.000006533 -0.000005234 0.000014683 7 7 -0.000062778 0.000119646 0.000004499 8 6 0.000032869 -0.000102927 0.000027718 9 1 0.000039414 0.000006012 -0.000018649 10 1 -0.000023716 0.000034738 -0.000017000 11 6 -0.000026359 -0.000004547 0.000004461 12 1 0.000004712 0.000000843 0.000003878 13 1 -0.000006728 -0.000000441 0.000004628 14 1 -0.000004206 -0.000002221 -0.000005320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119646 RMS 0.000031706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061658 RMS 0.000019709 Search for a saddle point. Step number 32 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10681 0.00034 0.00102 0.01395 0.01883 Eigenvalues --- 0.02627 0.04417 0.04477 0.04497 0.04646 Eigenvalues --- 0.04887 0.09131 0.09549 0.10712 0.10787 Eigenvalues --- 0.11079 0.11559 0.12120 0.12571 0.12736 Eigenvalues --- 0.14133 0.15188 0.17892 0.25877 0.25887 Eigenvalues --- 0.26100 0.26144 0.27256 0.27553 0.27877 Eigenvalues --- 0.28014 0.28635 0.42033 0.44482 0.51187 Eigenvalues --- 0.57411 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.47674 -0.46459 0.44405 0.36752 0.35017 D11 A11 D12 A13 D8 1 0.18079 0.14044 0.07156 0.07062 0.05928 RFO step: Lambda0=3.444236681D-09 Lambda=-4.70091844D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00449106 RMS(Int)= 0.00001906 Iteration 2 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07583 0.00000 0.00000 -0.00002 -0.00002 2.07581 R2 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R3 2.07696 0.00000 0.00000 -0.00002 -0.00002 2.07694 R4 2.81607 0.00003 0.00000 0.00007 0.00007 2.81614 R5 2.05135 0.00000 0.00000 0.00003 0.00003 2.05138 R6 2.62605 0.00004 0.00000 0.00003 0.00003 2.62607 R7 2.65171 0.00005 0.00000 0.00000 0.00000 2.65171 R8 1.89914 0.00001 0.00000 -0.00001 -0.00001 1.89913 R9 2.04701 0.00000 0.00000 0.00002 0.00002 2.04703 R10 2.80632 0.00002 0.00000 0.00005 0.00005 2.80637 R11 2.07695 0.00000 0.00000 -0.00004 -0.00004 2.07691 R12 2.07963 0.00000 0.00000 -0.00006 -0.00006 2.07957 R13 2.07536 0.00000 0.00000 0.00007 0.00007 2.07543 A1 1.87760 0.00000 0.00000 -0.00001 -0.00001 1.87760 A2 1.87352 -0.00001 0.00000 -0.00005 -0.00005 1.87347 A3 1.93995 0.00001 0.00000 0.00008 0.00008 1.94002 A4 1.87053 0.00000 0.00000 -0.00002 -0.00002 1.87051 A5 1.92985 -0.00001 0.00000 -0.00008 -0.00008 1.92977 A6 1.96838 0.00001 0.00000 0.00007 0.00007 1.96846 A7 2.02945 -0.00003 0.00000 -0.00028 -0.00028 2.02917 A8 2.10407 0.00006 0.00000 0.00041 0.00041 2.10448 A9 2.12151 -0.00002 0.00000 0.00003 0.00003 2.12154 A10 1.62021 0.00002 0.00000 0.00005 0.00005 1.62027 A11 2.19345 -0.00002 0.00000 0.00000 0.00000 2.19345 A12 2.18136 0.00002 0.00000 0.00034 0.00034 2.18170 A13 2.14722 -0.00002 0.00000 -0.00014 -0.00014 2.14708 A14 2.07826 0.00004 0.00000 0.00032 0.00032 2.07857 A15 2.05746 -0.00001 0.00000 -0.00017 -0.00017 2.05729 A16 1.96064 -0.00001 0.00000 0.00009 0.00009 1.96073 A17 1.93779 0.00000 0.00000 0.00007 0.00007 1.93786 A18 1.94162 0.00001 0.00000 -0.00019 -0.00019 1.94143 A19 1.86558 0.00000 0.00000 0.00018 0.00018 1.86576 A20 1.88007 0.00000 0.00000 -0.00012 -0.00012 1.87995 A21 1.87399 -0.00001 0.00000 -0.00003 -0.00003 1.87396 D1 1.18160 -0.00001 0.00000 -0.00092 -0.00092 1.18068 D2 -2.20882 0.00000 0.00000 -0.00023 -0.00023 -2.20905 D3 -0.90255 -0.00001 0.00000 -0.00090 -0.00090 -0.90345 D4 1.99022 0.00000 0.00000 -0.00022 -0.00022 1.99000 D5 -2.99657 -0.00001 0.00000 -0.00087 -0.00087 -2.99745 D6 -0.10380 0.00000 0.00000 -0.00019 -0.00019 -0.10399 D7 1.37397 -0.00003 0.00000 -0.00057 -0.00057 1.37340 D8 -2.50215 0.00002 0.00000 0.00000 0.00000 -2.50215 D9 -2.02974 -0.00002 0.00000 0.00011 0.00011 -2.02963 D10 0.37733 0.00003 0.00000 0.00068 0.00068 0.37801 D11 0.88773 0.00003 0.00000 0.00090 0.00090 0.88863 D12 -2.22917 0.00001 0.00000 0.00019 0.00019 -2.22898 D13 -1.52702 0.00002 0.00000 0.00055 0.00055 -1.52647 D14 1.63926 -0.00001 0.00000 -0.00015 -0.00015 1.63911 D15 -0.42740 0.00002 0.00000 0.01049 0.01049 -0.41691 D16 1.66060 0.00002 0.00000 0.01083 0.01083 1.67143 D17 -2.53665 0.00002 0.00000 0.01072 0.01072 -2.52593 D18 2.73761 -0.00001 0.00000 0.00982 0.00982 2.74743 D19 -1.45757 -0.00001 0.00000 0.01016 0.01016 -1.44741 D20 0.62836 -0.00001 0.00000 0.01005 0.01005 0.63841 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.015312 0.001800 NO RMS Displacement 0.004491 0.001200 NO Predicted change in Energy=-2.333258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.605935 -0.871209 0.500071 2 1 0 1.511487 -1.187938 1.547638 3 1 0 2.666144 -0.957533 0.221321 4 1 0 1.049459 -1.594571 -0.112329 5 6 0 1.128563 0.528487 0.316277 6 1 0 1.725069 1.304901 0.785065 7 7 0 0.169949 0.828090 -0.644164 8 6 0 -0.881441 0.360604 0.159000 9 1 0 0.141201 1.662799 -1.203105 10 1 0 -1.024869 0.675146 1.185600 11 6 0 -1.831438 -0.633638 -0.401723 12 1 0 -1.872334 -0.599486 -1.499484 13 1 0 -1.540557 -1.658016 -0.124141 14 1 0 -2.849385 -0.468137 -0.024103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098469 0.000000 3 H 1.099635 1.773537 0.000000 4 H 1.099069 1.770399 1.769409 0.000000 5 C 1.490239 2.146857 2.140426 2.167334 0.000000 6 H 2.197924 2.615603 2.514366 3.109454 1.085542 7 N 2.501789 3.266205 3.188808 2.631668 1.389658 8 C 2.796557 3.170553 3.785066 2.761287 2.023125 9 H 3.386362 4.191774 3.907744 3.553194 2.137772 10 H 3.127665 3.167847 4.149583 3.337524 2.326908 11 C 3.561630 3.909273 4.552069 3.050691 3.260010 12 H 4.021244 4.591457 4.866944 3.383972 3.684385 13 H 3.302895 3.511523 4.278592 2.590820 3.478356 14 H 4.504120 4.691022 5.542634 4.059264 4.114995 6 7 8 9 10 6 H 0.000000 7 N 2.165281 0.000000 8 C 2.842103 1.403224 0.000000 9 H 2.567011 1.004977 2.144024 0.000000 10 H 2.849417 2.190667 1.083243 2.835682 0.000000 11 C 4.220799 2.490177 1.485067 3.131636 2.209766 12 H 4.667672 2.634476 2.157362 3.043041 3.090721 13 H 4.502204 3.062185 2.142296 3.875601 2.724885 14 H 4.972328 3.343809 2.143162 3.856753 2.469683 11 12 13 14 11 C 0.000000 12 H 1.099053 0.000000 13 H 1.100461 1.766955 0.000000 14 H 1.098273 1.774438 1.771680 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.636297 -0.887488 0.098329 2 1 0 -1.778645 -1.462932 -0.826461 3 1 0 -2.602685 -0.856189 0.622075 4 1 0 -0.941262 -1.454601 0.733357 5 6 0 -1.155025 0.491994 -0.195303 6 1 0 -1.857079 1.148430 -0.699895 7 7 0 -0.007461 0.985003 0.413948 8 6 0 0.840253 0.285965 -0.458844 9 1 0 0.133418 1.932144 0.719000 10 1 0 0.738908 0.323905 -1.536668 11 6 0 1.911356 -0.572411 0.108034 12 1 0 2.202057 -0.262987 1.121773 13 1 0 1.583274 -1.620676 0.175246 14 1 0 2.812521 -0.550478 -0.519359 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9901083 3.5340679 2.8912367 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4589846373 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000291 0.000101 -0.000054 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851157300660E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0046 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 -0.000002703 0.000008984 -0.000005946 2 1 0.000002034 0.000000899 0.000001242 3 1 -0.000001926 0.000000148 -0.000003234 4 1 -0.000005599 0.000000466 0.000002823 5 6 -0.000015647 -0.000028211 -0.000007994 6 1 -0.000007622 0.000006335 -0.000004233 7 7 -0.000017640 0.000053680 0.000021093 8 6 0.000048191 -0.000069300 0.000023114 9 1 0.000024471 -0.000002207 -0.000011922 10 1 -0.000014260 0.000022714 -0.000014162 11 6 -0.000006899 0.000009848 -0.000001020 12 1 -0.000001800 -0.000003678 -0.000000909 13 1 0.000000649 0.000000740 0.000001892 14 1 -0.000001248 -0.000000419 -0.000000744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069300 RMS 0.000018604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034395 RMS 0.000010136 Search for a saddle point. Step number 33 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10648 0.00032 0.00105 0.01299 0.01854 Eigenvalues --- 0.02547 0.04399 0.04475 0.04498 0.04646 Eigenvalues --- 0.04731 0.09113 0.09559 0.10713 0.10788 Eigenvalues --- 0.11085 0.11554 0.12133 0.12574 0.12740 Eigenvalues --- 0.14126 0.15176 0.17894 0.25877 0.25887 Eigenvalues --- 0.26101 0.26144 0.27261 0.27548 0.27877 Eigenvalues --- 0.28016 0.28632 0.42034 0.44462 0.51178 Eigenvalues --- 0.57398 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.47475 -0.46457 0.44602 0.36857 0.35108 D11 A11 D12 A13 D17 1 0.17798 0.14134 0.07180 0.07037 0.05895 RFO step: Lambda0=1.623250027D-09 Lambda=-2.04845468D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00294720 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07581 0.00000 0.00000 0.00000 0.00000 2.07580 R2 2.07801 0.00000 0.00000 0.00001 0.00001 2.07802 R3 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 R4 2.81614 -0.00001 0.00000 -0.00003 -0.00003 2.81611 R5 2.05138 0.00000 0.00000 0.00001 0.00001 2.05138 R6 2.62607 -0.00003 0.00000 -0.00007 -0.00007 2.62600 R7 2.65171 0.00000 0.00000 -0.00014 -0.00014 2.65157 R8 1.89913 0.00000 0.00000 -0.00007 -0.00007 1.89906 R9 2.04703 0.00000 0.00000 -0.00002 -0.00002 2.04702 R10 2.80637 0.00000 0.00000 0.00001 0.00001 2.80638 R11 2.07691 0.00000 0.00000 -0.00002 -0.00002 2.07689 R12 2.07957 0.00000 0.00000 -0.00002 -0.00002 2.07955 R13 2.07543 0.00000 0.00000 0.00005 0.00005 2.07548 A1 1.87760 0.00000 0.00000 0.00005 0.00005 1.87764 A2 1.87347 0.00000 0.00000 -0.00002 -0.00002 1.87345 A3 1.94002 0.00000 0.00000 -0.00006 -0.00006 1.93996 A4 1.87051 0.00000 0.00000 0.00001 0.00001 1.87053 A5 1.92977 0.00000 0.00000 -0.00001 -0.00001 1.92977 A6 1.96846 0.00000 0.00000 0.00002 0.00002 1.96848 A7 2.02917 0.00001 0.00000 0.00012 0.00012 2.02929 A8 2.10448 -0.00001 0.00000 -0.00008 -0.00008 2.10440 A9 2.12154 -0.00001 0.00000 -0.00014 -0.00014 2.12140 A10 1.62027 -0.00003 0.00000 -0.00005 -0.00005 1.62021 A11 2.19345 0.00000 0.00000 0.00026 0.00026 2.19371 A12 2.18170 0.00003 0.00000 0.00056 0.00056 2.18227 A13 2.14708 -0.00001 0.00000 -0.00011 -0.00011 2.14697 A14 2.07857 0.00001 0.00000 0.00018 0.00018 2.07876 A15 2.05729 0.00000 0.00000 -0.00005 -0.00005 2.05724 A16 1.96073 0.00001 0.00000 0.00020 0.00020 1.96093 A17 1.93786 0.00000 0.00000 -0.00003 -0.00003 1.93783 A18 1.94143 0.00000 0.00000 -0.00014 -0.00014 1.94129 A19 1.86576 0.00000 0.00000 0.00005 0.00005 1.86581 A20 1.87995 0.00000 0.00000 -0.00008 -0.00008 1.87987 A21 1.87396 0.00000 0.00000 0.00001 0.00001 1.87397 D1 1.18068 0.00000 0.00000 -0.00279 -0.00279 1.17790 D2 -2.20905 0.00000 0.00000 -0.00324 -0.00324 -2.21229 D3 -0.90345 0.00000 0.00000 -0.00280 -0.00280 -0.90626 D4 1.99000 -0.00001 0.00000 -0.00326 -0.00326 1.98674 D5 -2.99745 0.00000 0.00000 -0.00284 -0.00284 -3.00028 D6 -0.10399 -0.00001 0.00000 -0.00329 -0.00329 -0.10728 D7 1.37340 -0.00002 0.00000 -0.00018 -0.00018 1.37322 D8 -2.50215 0.00001 0.00000 0.00084 0.00084 -2.50131 D9 -2.02963 -0.00001 0.00000 -0.00062 -0.00062 -2.03025 D10 0.37801 0.00001 0.00000 0.00039 0.00039 0.37841 D11 0.88863 0.00002 0.00000 0.00087 0.00087 0.88950 D12 -2.22898 0.00000 0.00000 -0.00029 -0.00029 -2.22927 D13 -1.52647 0.00001 0.00000 0.00006 0.00006 -1.52641 D14 1.63911 0.00000 0.00000 -0.00111 -0.00111 1.63800 D15 -0.41691 0.00001 0.00000 0.00627 0.00627 -0.41064 D16 1.67143 0.00001 0.00000 0.00644 0.00644 1.67788 D17 -2.52593 0.00001 0.00000 0.00634 0.00634 -2.51960 D18 2.74743 -0.00001 0.00000 0.00517 0.00517 2.75260 D19 -1.44741 -0.00001 0.00000 0.00534 0.00534 -1.44207 D20 0.63841 -0.00001 0.00000 0.00524 0.00524 0.64364 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008825 0.001800 NO RMS Displacement 0.002947 0.001200 NO Predicted change in Energy=-1.016147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606163 -0.871060 0.499445 2 1 0 1.514908 -1.187583 1.547355 3 1 0 2.665491 -0.957543 0.217396 4 1 0 1.047683 -1.594467 -0.111087 5 6 0 1.128391 0.528651 0.316950 6 1 0 1.724873 1.304934 0.785996 7 7 0 0.169660 0.828745 -0.643165 8 6 0 -0.881406 0.360007 0.159562 9 1 0 0.140776 1.663497 -1.201967 10 1 0 -1.025281 0.674153 1.186212 11 6 0 -1.831323 -0.633869 -0.401961 12 1 0 -1.868006 -0.603015 -1.499957 13 1 0 -1.543778 -1.658007 -0.120083 14 1 0 -2.850367 -0.464944 -0.028773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098467 0.000000 3 H 1.099639 1.773570 0.000000 4 H 1.099075 1.770390 1.769428 0.000000 5 C 1.490222 2.146800 2.140411 2.167340 0.000000 6 H 2.197989 2.614650 2.515327 3.109642 1.085546 7 N 2.501687 3.267055 3.187563 2.631727 1.389620 8 C 2.796256 3.172275 3.784146 2.759458 2.022992 9 H 3.386169 4.192334 3.906228 3.553425 2.137842 10 H 3.127911 3.170023 4.150039 3.335686 2.327034 11 C 3.561615 3.911993 4.550791 3.048940 3.260091 12 H 4.017376 4.590418 4.860821 3.378340 3.682420 13 H 3.305334 3.515282 4.280477 2.592256 3.480368 14 H 4.506063 4.697021 5.543279 4.059236 4.115492 6 7 8 9 10 6 H 0.000000 7 N 2.165166 0.000000 8 C 2.842182 1.403149 0.000000 9 H 2.567085 1.004940 2.144225 0.000000 10 H 2.849807 2.190526 1.083235 2.835822 0.000000 11 C 4.220986 2.490252 1.485072 3.131624 2.209732 12 H 4.666329 2.633650 2.157497 3.043202 3.091415 13 H 4.503785 3.064869 2.142270 3.878219 2.722906 14 H 4.972840 3.342406 2.143087 3.854034 2.470763 11 12 13 14 11 C 0.000000 12 H 1.099042 0.000000 13 H 1.100452 1.766970 0.000000 14 H 1.098297 1.774396 1.771697 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.636179 -0.887559 0.098347 2 1 0 -1.781600 -1.461981 -0.826597 3 1 0 -2.600960 -0.856260 0.625057 4 1 0 -0.939514 -1.455689 0.730687 5 6 0 -1.155081 0.491940 -0.195398 6 1 0 -1.857291 1.148487 -0.699637 7 7 0 -0.007584 0.985027 0.413830 8 6 0 0.840077 0.285826 -0.458761 9 1 0 0.133210 1.931930 0.719535 10 1 0 0.739161 0.324272 -1.536600 11 6 0 1.911440 -0.572278 0.108052 12 1 0 2.198092 -0.266634 1.124077 13 1 0 1.585819 -1.621654 0.169495 14 1 0 2.814626 -0.545240 -0.516272 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9906302 3.5341264 2.8912812 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4597903029 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 0.000004 -0.000062 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851156313299E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0046 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 0.000005069 -0.000005432 0.000011962 2 1 0.000001731 -0.000001178 -0.000000611 3 1 -0.000000282 -0.000000544 -0.000000933 4 1 0.000002799 -0.000001076 0.000001136 5 6 0.000006439 -0.000015247 -0.000023529 6 1 -0.000005327 -0.000003064 0.000010411 7 7 -0.000010128 0.000039128 0.000001815 8 6 0.000008898 -0.000010820 0.000006471 9 1 0.000006772 -0.000001443 -0.000011925 10 1 -0.000010699 0.000007185 -0.000000389 11 6 -0.000003946 -0.000007027 0.000003882 12 1 0.000000517 0.000002240 0.000001419 13 1 -0.000001157 -0.000000307 -0.000000283 14 1 -0.000000687 -0.000002415 0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039128 RMS 0.000009148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021026 RMS 0.000006402 Search for a saddle point. Step number 34 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 22 24 25 26 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10629 0.00036 0.00098 0.01225 0.01837 Eigenvalues --- 0.02507 0.04384 0.04474 0.04498 0.04645 Eigenvalues --- 0.04668 0.09097 0.09556 0.10713 0.10789 Eigenvalues --- 0.11092 0.11553 0.12146 0.12576 0.12744 Eigenvalues --- 0.14130 0.15182 0.17899 0.25877 0.25887 Eigenvalues --- 0.26101 0.26144 0.27267 0.27549 0.27876 Eigenvalues --- 0.28018 0.28632 0.42036 0.44464 0.51171 Eigenvalues --- 0.57425 Eigenvectors required to have negative eigenvalues: D13 A10 D7 D14 D9 1 0.47413 -0.46455 0.44690 0.36805 0.35074 D11 A11 D12 A13 D17 1 0.17743 0.14215 0.07135 0.07011 0.06126 RFO step: Lambda0=7.385685674D-10 Lambda=-2.75781879D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025561 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07580 0.00000 0.00000 -0.00001 -0.00001 2.07580 R2 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R3 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 R4 2.81611 0.00001 0.00000 0.00002 0.00002 2.81613 R5 2.05138 0.00000 0.00000 0.00001 0.00001 2.05139 R6 2.62600 0.00001 0.00000 0.00001 0.00001 2.62601 R7 2.65157 0.00002 0.00000 -0.00001 -0.00001 2.65156 R8 1.89906 0.00001 0.00000 -0.00001 -0.00001 1.89905 R9 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R10 2.80638 0.00001 0.00000 0.00001 0.00001 2.80639 R11 2.07689 0.00000 0.00000 0.00000 0.00000 2.07688 R12 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R13 2.07548 0.00000 0.00000 -0.00001 -0.00001 2.07547 A1 1.87764 0.00000 0.00000 0.00000 0.00000 1.87764 A2 1.87345 0.00000 0.00000 0.00000 0.00000 1.87345 A3 1.93996 0.00000 0.00000 0.00002 0.00002 1.93998 A4 1.87053 0.00000 0.00000 -0.00002 -0.00002 1.87050 A5 1.92977 0.00000 0.00000 -0.00003 -0.00003 1.92974 A6 1.96848 0.00000 0.00000 0.00004 0.00004 1.96851 A7 2.02929 -0.00001 0.00000 -0.00009 -0.00009 2.02920 A8 2.10440 0.00002 0.00000 0.00016 0.00016 2.10456 A9 2.12140 -0.00001 0.00000 0.00001 0.00001 2.12141 A10 1.62021 -0.00001 0.00000 0.00003 0.00003 1.62024 A11 2.19371 0.00001 0.00000 0.00007 0.00007 2.19377 A12 2.18227 0.00001 0.00000 0.00018 0.00018 2.18245 A13 2.14697 0.00000 0.00000 -0.00002 -0.00002 2.14694 A14 2.07876 0.00001 0.00000 0.00005 0.00005 2.07881 A15 2.05724 -0.00001 0.00000 -0.00002 -0.00002 2.05722 A16 1.96093 0.00000 0.00000 -0.00005 -0.00005 1.96088 A17 1.93783 0.00000 0.00000 0.00001 0.00001 1.93784 A18 1.94129 0.00000 0.00000 0.00003 0.00003 1.94132 A19 1.86581 0.00000 0.00000 0.00002 0.00002 1.86583 A20 1.87987 0.00000 0.00000 0.00001 0.00001 1.87988 A21 1.87397 0.00000 0.00000 -0.00002 -0.00002 1.87394 D1 1.17790 0.00000 0.00000 -0.00030 -0.00030 1.17759 D2 -2.21229 0.00000 0.00000 0.00003 0.00003 -2.21226 D3 -0.90626 0.00000 0.00000 -0.00029 -0.00029 -0.90655 D4 1.98674 0.00000 0.00000 0.00004 0.00004 1.98678 D5 -3.00028 0.00000 0.00000 -0.00026 -0.00026 -3.00055 D6 -0.10728 0.00000 0.00000 0.00007 0.00007 -0.10721 D7 1.37322 0.00000 0.00000 -0.00019 -0.00019 1.37303 D8 -2.50131 0.00001 0.00000 0.00018 0.00018 -2.50113 D9 -2.03025 0.00000 0.00000 0.00015 0.00015 -2.03010 D10 0.37841 0.00001 0.00000 0.00052 0.00052 0.37893 D11 0.88950 0.00001 0.00000 0.00032 0.00032 0.88983 D12 -2.22927 0.00001 0.00000 0.00008 0.00008 -2.22919 D13 -1.52641 0.00000 0.00000 0.00003 0.00003 -1.52638 D14 1.63800 0.00000 0.00000 -0.00021 -0.00021 1.63779 D15 -0.41064 0.00000 0.00000 -0.00046 -0.00046 -0.41110 D16 1.67788 0.00000 0.00000 -0.00047 -0.00047 1.67741 D17 -2.51960 0.00000 0.00000 -0.00046 -0.00046 -2.52006 D18 2.75260 0.00000 0.00000 -0.00069 -0.00069 2.75191 D19 -1.44207 0.00000 0.00000 -0.00070 -0.00070 -1.44277 D20 0.64364 0.00000 0.00000 -0.00069 -0.00069 0.64295 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000834 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.342003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0985 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4902 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0855 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3896 -DE/DX = 0.0 ! ! R7 R(7,8) 1.4031 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0049 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0832 -DE/DX = 0.0 ! ! R10 R(8,11) 1.4851 -DE/DX = 0.0 ! ! R11 R(11,12) 1.099 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1005 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5811 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3409 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.1517 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.1733 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.5675 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.7855 -DE/DX = 0.0 ! ! A7 A(1,5,6) 116.2697 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.5733 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.5472 -DE/DX = 0.0 ! ! A10 A(5,7,8) 92.8313 -DE/DX = 0.0 ! ! A11 A(5,7,9) 125.6901 -DE/DX = 0.0 ! ! A12 A(8,7,9) 125.0346 -DE/DX = 0.0 ! ! A13 A(7,8,10) 123.0122 -DE/DX = 0.0 ! ! A14 A(7,8,11) 119.1041 -DE/DX = 0.0 ! ! A15 A(10,8,11) 117.8714 -DE/DX = 0.0 ! ! A16 A(8,11,12) 112.3531 -DE/DX = 0.0 ! ! A17 A(8,11,13) 111.0293 -DE/DX = 0.0 ! ! A18 A(8,11,14) 111.2277 -DE/DX = 0.0 ! ! A19 A(12,11,13) 106.9029 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.7087 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.3703 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 67.4885 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -126.7549 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) -51.9247 -DE/DX = 0.0 ! ! D4 D(3,1,5,7) 113.8319 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -171.9034 -DE/DX = 0.0 ! ! D6 D(4,1,5,7) -6.1468 -DE/DX = 0.0 ! ! D7 D(1,5,7,8) 78.6797 -DE/DX = 0.0 ! ! D8 D(1,5,7,9) -143.3145 -DE/DX = 0.0 ! ! D9 D(6,5,7,8) -116.3246 -DE/DX = 0.0 ! ! D10 D(6,5,7,9) 21.6812 -DE/DX = 0.0 ! ! D11 D(5,7,8,10) 50.9647 -DE/DX = 0.0 ! ! D12 D(5,7,8,11) -127.7278 -DE/DX = 0.0 ! ! D13 D(9,7,8,10) -87.4568 -DE/DX = 0.0 ! ! D14 D(9,7,8,11) 93.8506 -DE/DX = 0.0 ! ! D15 D(7,8,11,12) -23.5277 -DE/DX = 0.0 ! ! D16 D(7,8,11,13) 96.1352 -DE/DX = 0.0 ! ! D17 D(7,8,11,14) -144.3622 -DE/DX = 0.0 ! ! D18 D(10,8,11,12) 157.7125 -DE/DX = 0.0 ! ! D19 D(10,8,11,13) -82.6246 -DE/DX = 0.0 ! ! D20 D(10,8,11,14) 36.8781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606163 -0.871060 0.499445 2 1 0 1.514908 -1.187583 1.547355 3 1 0 2.665491 -0.957543 0.217396 4 1 0 1.047683 -1.594467 -0.111087 5 6 0 1.128391 0.528651 0.316950 6 1 0 1.724873 1.304934 0.785996 7 7 0 0.169660 0.828745 -0.643165 8 6 0 -0.881406 0.360007 0.159562 9 1 0 0.140776 1.663497 -1.201967 10 1 0 -1.025281 0.674153 1.186212 11 6 0 -1.831323 -0.633869 -0.401961 12 1 0 -1.868006 -0.603015 -1.499957 13 1 0 -1.543778 -1.658007 -0.120083 14 1 0 -2.850367 -0.464944 -0.028773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098467 0.000000 3 H 1.099639 1.773570 0.000000 4 H 1.099075 1.770390 1.769428 0.000000 5 C 1.490222 2.146800 2.140411 2.167340 0.000000 6 H 2.197989 2.614650 2.515327 3.109642 1.085546 7 N 2.501687 3.267055 3.187563 2.631727 1.389620 8 C 2.796256 3.172275 3.784146 2.759458 2.022992 9 H 3.386169 4.192334 3.906228 3.553425 2.137842 10 H 3.127911 3.170023 4.150039 3.335686 2.327034 11 C 3.561615 3.911993 4.550791 3.048940 3.260091 12 H 4.017376 4.590418 4.860821 3.378340 3.682420 13 H 3.305334 3.515282 4.280477 2.592256 3.480368 14 H 4.506063 4.697021 5.543279 4.059236 4.115492 6 7 8 9 10 6 H 0.000000 7 N 2.165166 0.000000 8 C 2.842182 1.403149 0.000000 9 H 2.567085 1.004940 2.144225 0.000000 10 H 2.849807 2.190526 1.083235 2.835822 0.000000 11 C 4.220986 2.490252 1.485072 3.131624 2.209732 12 H 4.666329 2.633650 2.157497 3.043202 3.091415 13 H 4.503785 3.064869 2.142270 3.878219 2.722906 14 H 4.972840 3.342406 2.143087 3.854034 2.470763 11 12 13 14 11 C 0.000000 12 H 1.099042 0.000000 13 H 1.100452 1.766970 0.000000 14 H 1.098297 1.774396 1.771697 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.636179 -0.887559 0.098347 2 1 0 -1.781600 -1.461981 -0.826597 3 1 0 -2.600960 -0.856260 0.625057 4 1 0 -0.939514 -1.455689 0.730687 5 6 0 -1.155081 0.491940 -0.195398 6 1 0 -1.857291 1.148487 -0.699637 7 7 0 -0.007584 0.985027 0.413830 8 6 0 0.840077 0.285826 -0.458761 9 1 0 0.133210 1.931930 0.719535 10 1 0 0.739161 0.324272 -1.536600 11 6 0 1.911440 -0.572278 0.108052 12 1 0 2.198092 -0.266634 1.124077 13 1 0 1.585819 -1.621654 0.169495 14 1 0 2.814626 -0.545240 -0.516272 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9906302 3.5341264 2.8912812 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76478 -0.74803 Alpha occ. eigenvalues -- -0.64419 -0.58076 -0.53464 -0.51166 -0.49998 Alpha occ. eigenvalues -- -0.48145 -0.47404 -0.45563 -0.34872 -0.28147 Alpha virt. eigenvalues -- 0.01613 0.11475 0.16999 0.17803 0.19382 Alpha virt. eigenvalues -- 0.21474 0.21593 0.21895 0.22034 0.22894 Alpha virt. eigenvalues -- 0.23621 0.25259 0.25594 0.25980 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76478 -0.74803 1 1 C 1S 0.11319 -0.37890 0.53424 -0.14643 -0.25810 2 1PX 0.04708 0.00266 0.00611 0.07696 0.05098 3 1PY 0.05856 -0.05861 0.02584 0.08283 0.25679 4 1PZ -0.00221 0.01087 -0.01615 -0.04848 -0.04394 5 2 H 1S 0.03798 -0.16187 0.24344 -0.07504 -0.17776 6 3 H 1S 0.03517 -0.17229 0.23713 -0.11776 -0.15166 7 4 H 1S 0.05720 -0.14486 0.23767 -0.08012 -0.18768 8 5 C 1S 0.34683 -0.30442 0.21329 0.12917 0.48755 9 1PX 0.19019 0.07264 -0.12379 0.11556 -0.05864 10 1PY 0.05733 0.06756 -0.21361 -0.03624 0.20802 11 1PZ 0.07241 -0.03889 -0.01419 -0.10642 -0.00474 12 6 H 1S 0.10175 -0.13496 0.08537 0.03742 0.32829 13 7 N 1S 0.73138 -0.00719 -0.27272 -0.23952 -0.10435 14 1PX -0.03174 0.18479 -0.01188 0.02627 -0.40741 15 1PY -0.03925 -0.01238 -0.15901 -0.37326 -0.03542 16 1PZ -0.15543 -0.00783 -0.01694 -0.31408 -0.03946 17 8 C 1S 0.33353 0.33610 0.16843 0.41914 -0.23773 18 1PX -0.14575 0.16763 0.09891 -0.14556 0.01008 19 1PY 0.09513 -0.07602 -0.14671 0.02255 -0.12380 20 1PZ 0.10884 0.05485 -0.01600 -0.15237 -0.06463 21 9 H 1S 0.23544 0.00520 -0.17016 -0.35195 -0.09854 22 10 H 1S 0.11118 0.12103 0.08685 0.29445 -0.07997 23 11 C 1S 0.09465 0.53726 0.37905 -0.22802 0.18755 24 1PX -0.05411 -0.03460 -0.02211 -0.15740 0.12050 25 1PY 0.03888 0.04164 -0.00329 0.09859 -0.12020 26 1PZ -0.00406 -0.02838 -0.02311 -0.11054 0.02932 27 12 H 1S 0.04415 0.23225 0.15672 -0.17213 0.09800 28 13 H 1S 0.03676 0.22580 0.18100 -0.13534 0.12922 29 14 H 1S 0.02698 0.23983 0.17075 -0.13997 0.13294 6 7 8 9 10 O O O O O Eigenvalues -- -0.64419 -0.58076 -0.53464 -0.51166 -0.49998 1 1 C 1S 0.00875 -0.03794 -0.01659 0.01223 0.02981 2 1PX -0.17265 -0.11483 0.05917 -0.33616 0.35134 3 1PY 0.03309 0.20473 0.34350 0.01562 0.19460 4 1PZ -0.11168 -0.18314 0.26280 0.39521 -0.27412 5 2 H 1S 0.07011 0.01994 -0.29371 -0.20707 0.07431 6 3 H 1S 0.06964 -0.00581 0.04924 0.35407 -0.30290 7 4 H 1S -0.11862 -0.20180 0.00384 -0.00301 -0.02481 8 5 C 1S 0.07940 0.10706 0.07301 -0.03826 0.05980 9 1PX -0.30872 -0.30842 -0.14409 0.01435 0.02529 10 1PY 0.14241 -0.08315 -0.17769 0.18934 -0.36077 11 1PZ -0.23144 -0.22736 0.27155 0.12920 0.05955 12 6 H 1S 0.28805 0.23021 -0.05186 0.00982 -0.16139 13 7 N 1S -0.08239 -0.01346 0.04484 -0.01244 0.02461 14 1PX 0.10471 0.43409 -0.05830 -0.06134 0.04111 15 1PY 0.46037 -0.10673 -0.05503 -0.09595 0.01066 16 1PZ 0.05164 -0.03563 0.37018 -0.14961 0.09131 17 8 C 1S 0.21013 0.01241 0.11204 0.01339 -0.04839 18 1PX 0.18570 -0.02028 0.28020 0.05596 0.03919 19 1PY 0.04493 0.15301 -0.28175 0.19887 0.09606 20 1PZ -0.32511 0.42393 0.11483 -0.00209 -0.05898 21 9 H 1S 0.28754 -0.03783 0.07402 -0.13323 0.05216 22 10 H 1S 0.30412 -0.25720 -0.04412 0.00182 0.01787 23 11 C 1S -0.04853 0.00257 -0.02234 0.00688 -0.00850 24 1PX -0.00498 -0.07424 -0.34606 0.35740 0.42140 25 1PY 0.10883 0.17818 0.22650 0.34694 0.28874 26 1PZ -0.20175 0.27598 -0.17345 0.01764 -0.14315 27 12 H 1S -0.11819 0.18956 -0.13763 0.14700 0.03828 28 13 H 1S -0.09519 -0.09111 -0.09983 -0.30970 -0.29882 29 14 H 1S 0.04955 -0.14264 -0.13886 0.21388 0.31331 11 12 13 14 15 O O O O O Eigenvalues -- -0.48145 -0.47404 -0.45563 -0.34872 -0.28147 1 1 C 1S -0.01376 0.01554 0.01284 -0.06730 0.02798 2 1PX 0.22369 0.37884 -0.28423 -0.00487 0.08980 3 1PY -0.41413 0.09811 0.16860 -0.18789 0.01282 4 1PZ -0.08208 0.37060 -0.26816 -0.00628 -0.11110 5 2 H 1S 0.18547 -0.30164 0.14274 0.05702 0.10916 6 3 H 1S -0.19023 -0.10465 0.10213 -0.04906 -0.13072 7 4 H 1S 0.21658 0.30701 -0.31420 0.05109 -0.00226 8 5 C 1S 0.03064 0.04441 -0.03517 -0.06636 -0.02871 9 1PX 0.08428 -0.08867 0.13512 -0.27167 -0.28457 10 1PY 0.31801 -0.10829 -0.14849 0.15671 0.15410 11 1PZ -0.03928 -0.05984 0.18144 0.06358 0.54878 12 6 H 1S 0.14052 0.04275 -0.23188 0.21915 -0.00755 13 7 N 1S -0.05415 -0.11227 0.01023 0.19104 0.00663 14 1PX -0.22394 0.12174 -0.24364 0.12046 -0.04020 15 1PY 0.03452 0.19425 0.03042 -0.43290 -0.02873 16 1PZ 0.01581 -0.04128 0.11274 0.60814 -0.11299 17 8 C 1S 0.03465 0.02701 0.02764 0.03141 0.05928 18 1PX 0.23723 -0.11126 -0.01201 -0.18522 0.37539 19 1PY -0.16347 0.16358 -0.07501 -0.05929 0.56100 20 1PZ 0.09537 -0.20712 -0.26472 -0.15572 -0.01248 21 9 H 1S -0.01572 0.11906 0.03555 -0.11207 -0.14633 22 10 H 1S -0.07279 0.19085 0.22003 0.22786 0.02131 23 11 C 1S 0.02291 -0.02707 -0.00185 -0.07578 -0.00990 24 1PX -0.16594 0.04239 -0.06894 0.18697 -0.05909 25 1PY 0.44815 -0.05841 0.09808 -0.09116 -0.11679 26 1PZ 0.15312 0.41904 0.43691 0.07823 0.01627 27 12 H 1S 0.17530 0.27287 0.31558 0.05180 -0.05007 28 13 H 1S -0.25564 0.04564 -0.04594 -0.01564 0.14355 29 14 H 1S -0.14760 -0.16670 -0.23366 0.05623 -0.07632 16 17 18 19 20 V V V V V Eigenvalues -- 0.01613 0.11475 0.16999 0.17803 0.19382 1 1 C 1S 0.00971 0.06526 0.13458 0.14943 -0.03857 2 1PX 0.02082 0.03106 0.17080 0.15585 0.05642 3 1PY 0.02049 0.10240 0.38448 0.45264 -0.07211 4 1PZ -0.03191 -0.02554 -0.05752 -0.10959 0.12314 5 2 H 1S 0.07197 -0.05760 0.09930 0.05112 0.13433 6 3 H 1S -0.08741 -0.04260 0.08212 0.07130 0.03269 7 4 H 1S -0.00523 0.05851 0.01267 0.09506 -0.15245 8 5 C 1S -0.10309 -0.26697 -0.08925 -0.27520 0.22175 9 1PX -0.35162 -0.32364 0.26932 0.07643 0.25978 10 1PY 0.14764 -0.08343 0.42555 0.40171 0.04920 11 1PZ 0.49856 -0.19527 0.02608 -0.14554 0.23565 12 6 H 1S -0.00429 0.00663 0.00500 -0.04795 0.07260 13 7 N 1S -0.10939 0.49095 -0.01185 -0.04675 -0.00451 14 1PX 0.07059 -0.03517 0.27445 -0.11922 0.53436 15 1PY 0.15908 0.05977 -0.00925 0.02028 -0.06272 16 1PZ -0.29081 -0.29429 -0.02603 0.18043 -0.05926 17 8 C 1S 0.09100 -0.24292 0.09382 -0.10242 -0.44777 18 1PX -0.49581 0.15182 0.34282 -0.35582 -0.00497 19 1PY -0.40158 -0.23280 -0.31831 0.28187 -0.01586 20 1PZ 0.09307 -0.24325 0.07993 -0.02102 -0.29096 21 9 H 1S 0.10591 -0.45588 -0.02916 -0.05940 0.00136 22 10 H 1S -0.00788 0.03959 0.05479 0.01257 0.09243 23 11 C 1S 0.00401 0.05097 -0.14005 0.10411 0.10427 24 1PX 0.01865 -0.05300 0.29784 -0.28475 -0.21840 25 1PY 0.02972 0.04354 -0.25987 0.24424 0.15248 26 1PZ -0.00462 -0.03534 0.14059 -0.11069 -0.22656 27 12 H 1S 0.03165 0.05487 -0.03130 0.01748 0.16899 28 13 H 1S -0.09859 -0.03677 -0.08263 0.08292 0.01471 29 14 H 1S 0.08000 -0.06121 -0.07056 0.11082 -0.06181 21 22 23 24 25 V V V V V Eigenvalues -- 0.21474 0.21593 0.21895 0.22034 0.22894 1 1 C 1S 0.03069 0.01025 -0.02017 0.01021 0.08415 2 1PX 0.29444 0.35143 0.11680 -0.08888 -0.34891 3 1PY -0.03750 -0.12892 -0.04383 0.18528 0.12178 4 1PZ -0.02443 0.01653 -0.07641 0.57726 -0.20885 5 2 H 1S -0.02673 -0.01648 -0.06354 0.57203 -0.21281 6 3 H 1S 0.25682 0.31109 0.15574 -0.37439 -0.26163 7 4 H 1S -0.24052 -0.33553 -0.06329 -0.20407 0.33916 8 5 C 1S -0.27370 -0.15507 -0.07941 -0.15449 -0.28358 9 1PX 0.06681 0.07393 0.03481 0.05051 0.27100 10 1PY -0.12338 -0.13839 -0.05598 -0.11240 -0.17002 11 1PZ 0.05882 0.07102 0.07074 -0.05721 0.17329 12 6 H 1S 0.35235 0.27708 0.14125 0.18717 0.51167 13 7 N 1S -0.00807 0.02305 0.00464 0.01628 -0.03212 14 1PX -0.13385 -0.05058 0.01511 -0.10926 0.02902 15 1PY -0.03610 0.04888 -0.00729 0.00214 -0.12289 16 1PZ -0.00214 -0.02824 -0.05192 -0.00158 -0.09319 17 8 C 1S 0.21737 -0.08727 -0.07891 0.05633 -0.06026 18 1PX -0.05948 0.03283 -0.02060 -0.00732 0.06241 19 1PY 0.04130 0.01817 -0.08233 0.01381 -0.01181 20 1PZ -0.16313 0.11082 0.05210 0.00847 -0.10745 21 9 H 1S 0.06345 -0.04855 0.02234 0.00297 0.16106 22 10 H 1S -0.34365 0.18008 0.11752 -0.04007 -0.04699 23 11 C 1S 0.00087 0.01869 0.00759 0.01066 -0.03203 24 1PX 0.14182 -0.26421 0.32737 0.04130 -0.09621 25 1PY -0.09260 -0.10432 0.49155 0.04608 0.00357 26 1PZ -0.33003 0.32943 0.13262 0.06817 0.07996 27 12 H 1S 0.32976 -0.23584 -0.37244 -0.09429 -0.03068 28 13 H 1S -0.02109 -0.20877 0.57006 0.05702 -0.01969 29 14 H 1S -0.31035 0.41019 -0.21614 -0.00033 0.13534 26 27 28 29 V V V V Eigenvalues -- 0.23621 0.25259 0.25594 0.25980 1 1 C 1S 0.04089 0.48046 -0.17044 0.38070 2 1PX -0.02106 -0.08136 0.02940 0.06628 3 1PY 0.01413 -0.15825 0.07722 -0.07992 4 1PZ 0.00454 0.01904 -0.03210 0.05854 5 2 H 1S -0.02443 -0.32804 0.10751 -0.19657 6 3 H 1S -0.04543 -0.32715 0.12236 -0.18020 7 4 H 1S -0.00633 -0.30466 0.14635 -0.31372 8 5 C 1S -0.12467 0.04927 -0.01876 -0.08365 9 1PX -0.00365 0.14891 -0.08349 -0.18935 10 1PY -0.06555 0.09674 0.01098 0.16578 11 1PZ -0.02260 0.05127 -0.02994 -0.15581 12 6 H 1S 0.10027 0.03073 -0.05176 -0.16641 13 7 N 1S -0.04680 0.00610 -0.01248 -0.02884 14 1PX -0.15134 0.08338 0.00612 -0.06823 15 1PY -0.03980 0.25011 -0.21587 -0.45363 16 1PZ -0.05680 0.18088 -0.07820 -0.21016 17 8 C 1S -0.26909 0.08362 -0.05736 -0.10479 18 1PX -0.00053 -0.13603 -0.04129 0.12352 19 1PY 0.05465 0.04898 0.06440 -0.04142 20 1PZ 0.48585 -0.00393 -0.21385 -0.12078 21 9 H 1S 0.09779 -0.28871 0.22181 0.47320 22 10 H 1S 0.60715 -0.06072 -0.12217 -0.01481 23 11 C 1S 0.14230 0.27191 0.56067 -0.08618 24 1PX 0.09599 0.08198 0.07149 -0.05663 25 1PY -0.11416 -0.02831 -0.07899 0.04020 26 1PZ -0.26707 0.03914 0.13166 0.02474 27 12 H 1S 0.14205 -0.19643 -0.41466 0.03107 28 13 H 1S -0.14973 -0.14134 -0.36256 0.07405 29 14 H 1S -0.29763 -0.18273 -0.29289 0.08714 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07717 2 1PX -0.01323 1.15233 3 1PY -0.04112 -0.04975 1.04896 4 1PZ 0.00895 0.01773 0.02065 1.15891 5 2 H 1S 0.50156 -0.10376 -0.41754 -0.72596 0.85009 6 3 H 1S 0.49918 -0.74153 0.05496 0.40011 0.02203 7 4 H 1S 0.49708 0.55562 -0.41563 0.48721 0.02709 8 5 C 1S 0.24803 0.19045 0.47613 -0.09804 -0.00603 9 1PX -0.10416 0.04234 -0.18587 0.01698 -0.00875 10 1PY -0.39380 -0.24236 -0.58227 0.15700 -0.00863 11 1PZ 0.10126 0.04071 0.16976 0.09925 -0.01647 12 6 H 1S -0.02241 -0.00577 -0.04660 0.01361 0.00612 13 7 N 1S -0.02419 -0.03529 -0.03718 -0.02230 0.04233 14 1PX -0.00030 0.00990 0.00874 0.01883 -0.05047 15 1PY 0.03700 0.00866 0.04045 0.00383 -0.02519 16 1PZ -0.02890 0.01715 -0.03106 -0.01344 0.01519 17 8 C 1S -0.00311 0.00097 0.00889 0.01111 -0.00747 18 1PX 0.01793 0.02849 0.01980 -0.04576 0.05688 19 1PY 0.03583 0.04218 0.04716 -0.03388 0.04583 20 1PZ 0.00313 0.00425 0.00429 0.00758 -0.01119 21 9 H 1S 0.03873 0.03807 0.06653 0.00767 -0.03277 22 10 H 1S -0.00719 -0.00192 -0.01060 0.00035 0.00731 23 11 C 1S -0.00325 -0.00690 0.00895 -0.00678 0.00116 24 1PX 0.00077 0.00079 -0.01018 0.00917 -0.00703 25 1PY 0.00758 0.00510 -0.00522 0.00488 -0.00207 26 1PZ -0.00327 -0.00174 -0.00253 0.00006 0.00102 27 12 H 1S -0.00275 -0.00387 -0.00339 0.00240 -0.00242 28 13 H 1S 0.00412 0.01170 0.00773 -0.00940 0.01178 29 14 H 1S 0.00042 -0.00027 -0.00528 0.00919 -0.00903 6 7 8 9 10 6 3 H 1S 0.85100 7 4 H 1S 0.02629 0.84062 8 5 C 1S -0.00828 0.01733 1.10071 9 1PX -0.02340 0.01131 -0.08643 0.94723 10 1PY -0.00350 0.00822 0.01289 -0.08668 1.01210 11 1PZ 0.00565 0.01290 -0.07325 -0.08088 0.01934 12 6 H 1S -0.00649 0.06365 0.58642 -0.50602 0.48853 13 7 N 1S 0.00775 -0.02149 0.18646 0.25468 0.16248 14 1PX -0.01006 0.02709 -0.41884 -0.41148 -0.29060 15 1PY 0.01270 0.00112 -0.09132 -0.03308 0.02479 16 1PZ -0.05201 0.01622 -0.23775 -0.46595 -0.09746 17 8 C 1S 0.00810 0.00841 0.01562 0.04471 -0.02354 18 1PX -0.06970 -0.01332 -0.11374 -0.32625 0.16421 19 1PY -0.07330 -0.00634 -0.08472 -0.31308 0.14085 20 1PZ 0.00354 0.01210 0.00937 0.00177 -0.01977 21 9 H 1S 0.00626 0.01693 -0.00426 0.01596 -0.06787 22 10 H 1S -0.00156 0.00278 -0.00710 -0.02224 -0.00474 23 11 C 1S 0.00573 -0.00106 0.02201 0.03507 0.01267 24 1PX -0.00067 -0.00441 -0.01621 -0.01255 -0.02856 25 1PY 0.00744 -0.00444 0.03916 0.06912 0.00223 26 1PZ -0.00215 0.00262 -0.00756 -0.01354 0.00045 27 12 H 1S 0.00557 0.00143 0.01100 0.02912 -0.00602 28 13 H 1S -0.01468 0.01720 -0.01953 -0.06153 0.02333 29 14 H 1S 0.00717 0.00184 0.00667 0.02871 -0.02416 11 12 13 14 15 11 1PZ 1.12158 12 6 H 1S -0.35185 0.86651 13 7 N 1S 0.28749 0.00534 1.47905 14 1PX -0.42303 0.04174 0.03665 1.10135 15 1PY -0.23990 -0.04363 -0.07183 -0.05122 1.26263 16 1PZ 0.20929 0.07759 0.21528 0.06913 -0.22801 17 8 C 1S -0.04080 0.02432 0.21592 0.33125 -0.22526 18 1PX 0.46729 -0.02939 -0.27306 -0.16434 0.32956 19 1PY 0.41390 0.00207 0.16252 0.32022 0.10341 20 1PZ -0.05476 0.02955 0.27433 0.33972 -0.24427 21 9 H 1S -0.16450 -0.01012 0.52338 0.09566 0.74935 22 10 H 1S 0.01222 0.02331 -0.00027 -0.01194 -0.02968 23 11 C 1S -0.00188 -0.00462 -0.02612 -0.02153 0.02852 24 1PX -0.03962 0.00353 0.04499 0.01840 -0.04681 25 1PY -0.03411 -0.00330 -0.03070 -0.02694 0.00856 26 1PZ 0.01090 -0.00046 -0.01496 0.00235 -0.01192 27 12 H 1S -0.02438 -0.00178 -0.01665 -0.01794 -0.00370 28 13 H 1S 0.07939 0.00043 0.00427 0.02314 0.02427 29 14 H 1S -0.06182 0.00548 0.04462 0.02849 -0.04376 16 17 18 19 20 16 1PZ 1.38733 17 8 C 1S -0.23835 1.10269 18 1PX 0.05231 0.10263 0.88502 19 1PY -0.51910 0.05243 0.12208 1.16625 20 1PZ -0.14841 -0.11812 0.09412 -0.00492 0.98213 21 9 H 1S 0.19238 -0.03417 0.03575 -0.08009 -0.06296 22 10 H 1S 0.10561 0.61376 -0.11242 0.03811 -0.75369 23 11 C 1S -0.03499 0.24141 0.30471 -0.23969 0.18263 24 1PX 0.04253 -0.37702 -0.27182 0.34947 -0.24232 25 1PY 0.00671 0.28861 0.36179 -0.13420 0.18450 26 1PZ 0.02950 -0.17440 -0.22055 0.17213 -0.03168 27 12 H 1S 0.04160 0.01356 -0.00309 0.00814 0.00914 28 13 H 1S -0.05910 0.01663 -0.01966 -0.01099 0.00771 29 14 H 1S 0.00725 -0.01991 0.03915 0.00013 -0.02171 21 22 23 24 25 21 9 H 1S 0.75542 22 10 H 1S 0.02782 0.86213 23 11 C 1S 0.02317 -0.02592 1.07709 24 1PX -0.04522 0.03853 0.02930 1.09411 25 1PY 0.02806 -0.02933 -0.02089 0.05260 1.12377 26 1PZ -0.00079 0.03027 0.01458 -0.02987 0.03000 27 12 H 1S 0.01880 0.05984 0.49718 0.20237 0.25724 28 13 H 1S -0.00628 0.01329 0.49656 -0.27128 -0.79730 29 14 H 1S -0.01810 -0.00483 0.50035 0.67988 0.03669 26 27 28 29 26 1PZ 1.15701 27 12 H 1S 0.78191 0.84313 28 13 H 1S 0.03544 0.02858 0.84608 29 14 H 1S -0.49846 0.02411 0.02695 0.84762 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07717 2 1PX 0.00000 1.15233 3 1PY 0.00000 0.00000 1.04896 4 1PZ 0.00000 0.00000 0.00000 1.15891 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85009 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PZ 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85100 7 4 H 1S 0.00000 0.84062 8 5 C 1S 0.00000 0.00000 1.10071 9 1PX 0.00000 0.00000 0.00000 0.94723 10 1PY 0.00000 0.00000 0.00000 0.00000 1.01210 11 1PZ 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PZ 1.12158 12 6 H 1S 0.00000 0.86651 13 7 N 1S 0.00000 0.00000 1.47905 14 1PX 0.00000 0.00000 0.00000 1.10135 15 1PY 0.00000 0.00000 0.00000 0.00000 1.26263 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.38733 17 8 C 1S 0.00000 1.10269 18 1PX 0.00000 0.00000 0.88502 19 1PY 0.00000 0.00000 0.00000 1.16625 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98213 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.75542 22 10 H 1S 0.00000 0.86213 23 11 C 1S 0.00000 0.00000 1.07709 24 1PX 0.00000 0.00000 0.00000 1.09411 25 1PY 0.00000 0.00000 0.00000 0.00000 1.12377 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.15701 27 12 H 1S 0.00000 0.84313 28 13 H 1S 0.00000 0.00000 0.84608 29 14 H 1S 0.00000 0.00000 0.00000 0.84762 Gross orbital populations: 1 1 1 C 1S 1.07717 2 1PX 1.15233 3 1PY 1.04896 4 1PZ 1.15891 5 2 H 1S 0.85009 6 3 H 1S 0.85100 7 4 H 1S 0.84062 8 5 C 1S 1.10071 9 1PX 0.94723 10 1PY 1.01210 11 1PZ 1.12158 12 6 H 1S 0.86651 13 7 N 1S 1.47905 14 1PX 1.10135 15 1PY 1.26263 16 1PZ 1.38733 17 8 C 1S 1.10269 18 1PX 0.88502 19 1PY 1.16625 20 1PZ 0.98213 21 9 H 1S 0.75542 22 10 H 1S 0.86213 23 11 C 1S 1.07709 24 1PX 1.09411 25 1PY 1.12377 26 1PZ 1.15701 27 12 H 1S 0.84313 28 13 H 1S 0.84608 29 14 H 1S 0.84762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.437364 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850088 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.840623 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.181628 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866505 7 N 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 5.230354 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.755417 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862128 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.451972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843131 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.846079 0.000000 14 H 0.000000 0.847622 Mulliken charges: 1 1 C -0.437364 2 H 0.149912 3 H 0.149000 4 H 0.159377 5 C -0.181628 6 H 0.133495 7 N -0.230354 8 C -0.136089 9 H 0.244583 10 H 0.137872 11 C -0.451972 12 H 0.156869 13 H 0.153921 14 H 0.152378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020924 5 C -0.048133 7 N 0.014229 8 C 0.001783 11 C 0.011196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0093 Y= 0.2665 Z= -0.1085 Tot= 0.2879 N-N= 1.174597903029D+02 E-N=-1.974344813821D+02 KE=-1.849770387496D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181884 -1.035771 2 O -0.954974 -0.979525 3 O -0.946360 -0.950859 4 O -0.764783 -0.750455 5 O -0.748030 -0.747474 6 O -0.644194 -0.625113 7 O -0.580759 -0.551618 8 O -0.534640 -0.504423 9 O -0.511662 -0.513899 10 O -0.499983 -0.497381 11 O -0.481447 -0.467976 12 O -0.474042 -0.480152 13 O -0.455634 -0.469082 14 O -0.348724 -0.359269 15 O -0.281467 -0.315853 16 V 0.016130 -0.260201 17 V 0.114753 -0.222622 18 V 0.169985 -0.148541 19 V 0.178031 -0.155378 20 V 0.193816 -0.166135 21 V 0.214736 -0.232372 22 V 0.215933 -0.224311 23 V 0.218953 -0.218651 24 V 0.220338 -0.215723 25 V 0.228938 -0.211366 26 V 0.236211 -0.207904 27 V 0.252593 -0.207323 28 V 0.255939 -0.216316 29 V 0.259799 -0.168953 Total kinetic energy from orbitals=-1.849770387496D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C4H9N1|AOZ15|26-Jan-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,1.6061633406,-0. 8710599377,0.4994446449|H,1.5149077613,-1.1875831272,1.5473545484|H,2. 665490526,-0.9575426332,0.2173956902|H,1.047683264,-1.5944670204,-0.11 10871689|C,1.1283913751,0.5286512608,0.3169504684|H,1.7248729394,1.304 9340745,0.7859961012|N,0.1696603885,0.8287452109,-0.6431651933|C,-0.88 14061803,0.3600073384,0.1595615674|H,0.1407761534,1.6634966868,-1.2019 667944|H,-1.0252806085,0.6741531495,1.1862117155|C,-1.8313229096,-0.63 38685404,-0.4019607367|H,-1.8680056975,-0.6030149372,-1.4999572928|H,- 1.5437783394,-1.6580066392,-0.1200834504|H,-2.8503670129,-0.4649438855 ,-0.0287730996||Version=EM64W-G09RevD.01|State=1-A|HF=0.0851156|RMSD=9 .926e-009|RMSF=9.148e-006|Dipole=-0.0017735,0.1123092,0.0144754|PG=C01 [X(C4H9N1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 17:12:36 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6061633406,-0.8710599377,0.4994446449 H,0,1.5149077613,-1.1875831272,1.5473545484 H,0,2.665490526,-0.9575426332,0.2173956902 H,0,1.047683264,-1.5944670204,-0.1110871689 C,0,1.1283913751,0.5286512608,0.3169504684 H,0,1.7248729394,1.3049340745,0.7859961012 N,0,0.1696603885,0.8287452109,-0.6431651933 C,0,-0.8814061803,0.3600073384,0.1595615674 H,0,0.1407761534,1.6634966868,-1.2019667944 H,0,-1.0252806085,0.6741531495,1.1862117155 C,0,-1.8313229096,-0.6338685404,-0.4019607367 H,0,-1.8680056975,-0.6030149372,-1.4999572928 H,0,-1.5437783394,-1.6580066392,-0.1200834504 H,0,-2.8503670129,-0.4649438855,-0.0287730996 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0985 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0991 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4902 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0855 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.3896 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.4031 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0049 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0832 calculate D2E/DX2 analytically ! ! R10 R(8,11) 1.4851 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.099 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1005 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5811 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.3409 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.1517 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.1733 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.5675 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 112.7855 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 116.2697 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.5733 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.5472 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 92.8313 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 125.6901 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 125.0346 calculate D2E/DX2 analytically ! ! A13 A(7,8,10) 123.0122 calculate D2E/DX2 analytically ! ! A14 A(7,8,11) 119.1041 calculate D2E/DX2 analytically ! ! A15 A(10,8,11) 117.8714 calculate D2E/DX2 analytically ! ! A16 A(8,11,12) 112.3531 calculate D2E/DX2 analytically ! ! A17 A(8,11,13) 111.0293 calculate D2E/DX2 analytically ! ! A18 A(8,11,14) 111.2277 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 106.9029 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.7087 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.3703 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 67.4885 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -126.7549 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) -51.9247 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,7) 113.8319 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -171.9034 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,7) -6.1468 calculate D2E/DX2 analytically ! ! D7 D(1,5,7,8) 78.6797 calculate D2E/DX2 analytically ! ! D8 D(1,5,7,9) -143.3145 calculate D2E/DX2 analytically ! ! D9 D(6,5,7,8) -116.3246 calculate D2E/DX2 analytically ! ! D10 D(6,5,7,9) 21.6812 calculate D2E/DX2 analytically ! ! D11 D(5,7,8,10) 50.9647 calculate D2E/DX2 analytically ! ! D12 D(5,7,8,11) -127.7278 calculate D2E/DX2 analytically ! ! D13 D(9,7,8,10) -87.4568 calculate D2E/DX2 analytically ! ! D14 D(9,7,8,11) 93.8506 calculate D2E/DX2 analytically ! ! D15 D(7,8,11,12) -23.5277 calculate D2E/DX2 analytically ! ! D16 D(7,8,11,13) 96.1352 calculate D2E/DX2 analytically ! ! D17 D(7,8,11,14) -144.3622 calculate D2E/DX2 analytically ! ! D18 D(10,8,11,12) 157.7125 calculate D2E/DX2 analytically ! ! D19 D(10,8,11,13) -82.6246 calculate D2E/DX2 analytically ! ! D20 D(10,8,11,14) 36.8781 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606163 -0.871060 0.499445 2 1 0 1.514908 -1.187583 1.547355 3 1 0 2.665491 -0.957543 0.217396 4 1 0 1.047683 -1.594467 -0.111087 5 6 0 1.128391 0.528651 0.316950 6 1 0 1.724873 1.304934 0.785996 7 7 0 0.169660 0.828745 -0.643165 8 6 0 -0.881406 0.360007 0.159562 9 1 0 0.140776 1.663497 -1.201967 10 1 0 -1.025281 0.674153 1.186212 11 6 0 -1.831323 -0.633869 -0.401961 12 1 0 -1.868006 -0.603015 -1.499957 13 1 0 -1.543778 -1.658007 -0.120083 14 1 0 -2.850367 -0.464944 -0.028773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098467 0.000000 3 H 1.099639 1.773570 0.000000 4 H 1.099075 1.770390 1.769428 0.000000 5 C 1.490222 2.146800 2.140411 2.167340 0.000000 6 H 2.197989 2.614650 2.515327 3.109642 1.085546 7 N 2.501687 3.267055 3.187563 2.631727 1.389620 8 C 2.796256 3.172275 3.784146 2.759458 2.022992 9 H 3.386169 4.192334 3.906228 3.553425 2.137842 10 H 3.127911 3.170023 4.150039 3.335686 2.327034 11 C 3.561615 3.911993 4.550791 3.048940 3.260091 12 H 4.017376 4.590418 4.860821 3.378340 3.682420 13 H 3.305334 3.515282 4.280477 2.592256 3.480368 14 H 4.506063 4.697021 5.543279 4.059236 4.115492 6 7 8 9 10 6 H 0.000000 7 N 2.165166 0.000000 8 C 2.842182 1.403149 0.000000 9 H 2.567085 1.004940 2.144225 0.000000 10 H 2.849807 2.190526 1.083235 2.835822 0.000000 11 C 4.220986 2.490252 1.485072 3.131624 2.209732 12 H 4.666329 2.633650 2.157497 3.043202 3.091415 13 H 4.503785 3.064869 2.142270 3.878219 2.722906 14 H 4.972840 3.342406 2.143087 3.854034 2.470763 11 12 13 14 11 C 0.000000 12 H 1.099042 0.000000 13 H 1.100452 1.766970 0.000000 14 H 1.098297 1.774396 1.771697 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 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 -1.636179 -0.887559 0.098347 2 1 0 -1.781600 -1.461981 -0.826597 3 1 0 -2.600960 -0.856260 0.625057 4 1 0 -0.939514 -1.455689 0.730687 5 6 0 -1.155081 0.491940 -0.195398 6 1 0 -1.857291 1.148487 -0.699637 7 7 0 -0.007584 0.985027 0.413830 8 6 0 0.840077 0.285826 -0.458761 9 1 0 0.133210 1.931930 0.719535 10 1 0 0.739161 0.324272 -1.536600 11 6 0 1.911440 -0.572278 0.108052 12 1 0 2.198092 -0.266634 1.124077 13 1 0 1.585819 -1.621654 0.169495 14 1 0 2.814626 -0.545240 -0.516272 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9906302 3.5341264 2.8912812 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.091931088211 -1.677244195681 0.185849279087 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 -3.366736380904 -2.762744638827 -1.562041927775 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.915102239180 -1.618096627383 1.181187332642 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 H4 Shell 4 S 6 bf 7 - 7 -1.775425086423 -2.750852883393 1.380798848717 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 C5 Shell 5 SP 6 bf 8 - 11 -2.182786542401 0.929632609513 -0.369248258531 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 H6 Shell 6 S 6 bf 12 - 12 -3.509770831486 2.170326008977 -1.322121701876 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 N7 Shell 7 SP 6 bf 13 - 16 -0.014330987019 1.861432156230 0.782025788394 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 1.587515463180 0.540133177714 -0.866932563576 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 0.251731236867 3.650819479061 1.359723803115 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 1.396812687859 0.612784682591 -2.903752255727 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 3.612098793113 -1.081448034311 0.204188396035 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 4.153791820785 -0.503866114547 2.124197676336 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 2.996764035944 -3.064482302379 0.320299582472 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 5.318871911584 -1.030354041123 -0.975612994754 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 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 117.4597903029 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= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aoz15\Chemistry\Year 3\TS Comp\Exercises\Extension\TS\aoz15_extension_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. 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) = 0.851156313290E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=4.36D-01 Max=5.66D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=7.33D-02 Max=2.93D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.63D-02 Max=7.62D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.75D-03 Max=9.84D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=1.92D-04 Max=1.15D-03 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=3.24D-05 Max=2.63D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=4.57D-06 Max=2.96D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 29 RMS=6.90D-07 Max=3.06D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 6 RMS=1.09D-07 Max=4.63D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-08 Max=9.56D-08 NDo= 45 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=1.35D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.43 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76478 -0.74803 Alpha occ. eigenvalues -- -0.64419 -0.58076 -0.53464 -0.51166 -0.49998 Alpha occ. eigenvalues -- -0.48145 -0.47404 -0.45563 -0.34872 -0.28147 Alpha virt. eigenvalues -- 0.01613 0.11475 0.16999 0.17803 0.19382 Alpha virt. eigenvalues -- 0.21474 0.21593 0.21895 0.22034 0.22894 Alpha virt. eigenvalues -- 0.23621 0.25259 0.25594 0.25980 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18188 -0.95497 -0.94636 -0.76478 -0.74803 1 1 C 1S 0.11319 -0.37890 0.53424 -0.14643 -0.25810 2 1PX 0.04708 0.00266 0.00611 0.07696 0.05098 3 1PY 0.05856 -0.05861 0.02584 0.08283 0.25679 4 1PZ -0.00221 0.01087 -0.01615 -0.04848 -0.04394 5 2 H 1S 0.03798 -0.16187 0.24344 -0.07504 -0.17776 6 3 H 1S 0.03517 -0.17229 0.23713 -0.11776 -0.15166 7 4 H 1S 0.05720 -0.14486 0.23767 -0.08012 -0.18768 8 5 C 1S 0.34683 -0.30442 0.21329 0.12917 0.48755 9 1PX 0.19019 0.07264 -0.12379 0.11556 -0.05864 10 1PY 0.05733 0.06756 -0.21361 -0.03624 0.20802 11 1PZ 0.07241 -0.03889 -0.01419 -0.10642 -0.00474 12 6 H 1S 0.10175 -0.13496 0.08537 0.03742 0.32829 13 7 N 1S 0.73138 -0.00719 -0.27272 -0.23952 -0.10435 14 1PX -0.03174 0.18479 -0.01188 0.02627 -0.40741 15 1PY -0.03925 -0.01238 -0.15901 -0.37326 -0.03542 16 1PZ -0.15543 -0.00783 -0.01694 -0.31408 -0.03946 17 8 C 1S 0.33353 0.33610 0.16843 0.41914 -0.23773 18 1PX -0.14575 0.16763 0.09891 -0.14556 0.01008 19 1PY 0.09513 -0.07602 -0.14671 0.02255 -0.12380 20 1PZ 0.10884 0.05485 -0.01600 -0.15237 -0.06463 21 9 H 1S 0.23544 0.00520 -0.17016 -0.35195 -0.09854 22 10 H 1S 0.11118 0.12103 0.08685 0.29445 -0.07997 23 11 C 1S 0.09465 0.53726 0.37905 -0.22802 0.18755 24 1PX -0.05411 -0.03460 -0.02211 -0.15740 0.12050 25 1PY 0.03888 0.04164 -0.00329 0.09859 -0.12020 26 1PZ -0.00406 -0.02838 -0.02311 -0.11054 0.02932 27 12 H 1S 0.04415 0.23225 0.15672 -0.17213 0.09800 28 13 H 1S 0.03676 0.22580 0.18100 -0.13534 0.12922 29 14 H 1S 0.02698 0.23983 0.17075 -0.13997 0.13294 6 7 8 9 10 O O O O O Eigenvalues -- -0.64419 -0.58076 -0.53464 -0.51166 -0.49998 1 1 C 1S 0.00875 -0.03794 -0.01659 0.01223 0.02981 2 1PX -0.17265 -0.11483 0.05917 -0.33616 0.35134 3 1PY 0.03309 0.20473 0.34350 0.01562 0.19460 4 1PZ -0.11168 -0.18314 0.26280 0.39521 -0.27412 5 2 H 1S 0.07011 0.01994 -0.29371 -0.20707 0.07431 6 3 H 1S 0.06964 -0.00581 0.04924 0.35407 -0.30290 7 4 H 1S -0.11862 -0.20180 0.00384 -0.00301 -0.02481 8 5 C 1S 0.07940 0.10706 0.07301 -0.03826 0.05980 9 1PX -0.30872 -0.30842 -0.14409 0.01435 0.02529 10 1PY 0.14241 -0.08315 -0.17769 0.18934 -0.36077 11 1PZ -0.23144 -0.22736 0.27155 0.12920 0.05955 12 6 H 1S 0.28805 0.23021 -0.05186 0.00982 -0.16139 13 7 N 1S -0.08239 -0.01346 0.04484 -0.01244 0.02461 14 1PX 0.10471 0.43409 -0.05830 -0.06134 0.04111 15 1PY 0.46037 -0.10673 -0.05503 -0.09595 0.01066 16 1PZ 0.05164 -0.03563 0.37018 -0.14961 0.09131 17 8 C 1S 0.21013 0.01241 0.11204 0.01339 -0.04839 18 1PX 0.18570 -0.02028 0.28020 0.05596 0.03919 19 1PY 0.04493 0.15301 -0.28175 0.19887 0.09606 20 1PZ -0.32511 0.42393 0.11483 -0.00209 -0.05898 21 9 H 1S 0.28754 -0.03783 0.07402 -0.13323 0.05216 22 10 H 1S 0.30412 -0.25720 -0.04412 0.00182 0.01787 23 11 C 1S -0.04853 0.00257 -0.02234 0.00688 -0.00850 24 1PX -0.00498 -0.07424 -0.34606 0.35740 0.42140 25 1PY 0.10883 0.17818 0.22650 0.34694 0.28874 26 1PZ -0.20175 0.27598 -0.17345 0.01764 -0.14315 27 12 H 1S -0.11819 0.18956 -0.13763 0.14700 0.03828 28 13 H 1S -0.09519 -0.09111 -0.09983 -0.30970 -0.29882 29 14 H 1S 0.04955 -0.14264 -0.13886 0.21388 0.31331 11 12 13 14 15 O O O O O Eigenvalues -- -0.48145 -0.47404 -0.45563 -0.34872 -0.28147 1 1 C 1S -0.01376 0.01554 0.01284 -0.06730 0.02798 2 1PX 0.22369 0.37884 -0.28423 -0.00487 0.08980 3 1PY -0.41413 0.09811 0.16860 -0.18789 0.01282 4 1PZ -0.08208 0.37060 -0.26816 -0.00628 -0.11110 5 2 H 1S 0.18547 -0.30164 0.14274 0.05702 0.10916 6 3 H 1S -0.19023 -0.10465 0.10213 -0.04906 -0.13072 7 4 H 1S 0.21658 0.30701 -0.31420 0.05109 -0.00226 8 5 C 1S 0.03064 0.04441 -0.03517 -0.06636 -0.02871 9 1PX 0.08428 -0.08867 0.13512 -0.27167 -0.28457 10 1PY 0.31801 -0.10829 -0.14849 0.15671 0.15410 11 1PZ -0.03928 -0.05984 0.18144 0.06358 0.54878 12 6 H 1S 0.14052 0.04275 -0.23188 0.21915 -0.00755 13 7 N 1S -0.05415 -0.11227 0.01023 0.19104 0.00663 14 1PX -0.22394 0.12174 -0.24364 0.12046 -0.04020 15 1PY 0.03452 0.19425 0.03042 -0.43290 -0.02873 16 1PZ 0.01581 -0.04128 0.11274 0.60814 -0.11299 17 8 C 1S 0.03465 0.02701 0.02764 0.03141 0.05928 18 1PX 0.23723 -0.11126 -0.01201 -0.18522 0.37539 19 1PY -0.16347 0.16358 -0.07501 -0.05929 0.56100 20 1PZ 0.09537 -0.20712 -0.26472 -0.15572 -0.01248 21 9 H 1S -0.01572 0.11906 0.03555 -0.11207 -0.14633 22 10 H 1S -0.07279 0.19085 0.22003 0.22786 0.02131 23 11 C 1S 0.02291 -0.02707 -0.00185 -0.07578 -0.00990 24 1PX -0.16594 0.04239 -0.06894 0.18697 -0.05909 25 1PY 0.44815 -0.05841 0.09808 -0.09116 -0.11679 26 1PZ 0.15312 0.41904 0.43691 0.07823 0.01627 27 12 H 1S 0.17530 0.27287 0.31558 0.05180 -0.05007 28 13 H 1S -0.25564 0.04564 -0.04594 -0.01564 0.14355 29 14 H 1S -0.14760 -0.16670 -0.23366 0.05623 -0.07632 16 17 18 19 20 V V V V V Eigenvalues -- 0.01613 0.11475 0.16999 0.17803 0.19382 1 1 C 1S 0.00971 0.06526 0.13458 0.14943 -0.03857 2 1PX 0.02082 0.03106 0.17080 0.15585 0.05642 3 1PY 0.02049 0.10240 0.38448 0.45264 -0.07211 4 1PZ -0.03191 -0.02554 -0.05752 -0.10959 0.12314 5 2 H 1S 0.07197 -0.05760 0.09930 0.05112 0.13433 6 3 H 1S -0.08741 -0.04260 0.08212 0.07130 0.03269 7 4 H 1S -0.00523 0.05851 0.01267 0.09506 -0.15245 8 5 C 1S -0.10309 -0.26697 -0.08925 -0.27520 0.22175 9 1PX -0.35162 -0.32364 0.26932 0.07643 0.25978 10 1PY 0.14764 -0.08343 0.42555 0.40171 0.04920 11 1PZ 0.49856 -0.19527 0.02608 -0.14554 0.23565 12 6 H 1S -0.00429 0.00663 0.00500 -0.04795 0.07260 13 7 N 1S -0.10939 0.49095 -0.01185 -0.04675 -0.00451 14 1PX 0.07059 -0.03517 0.27445 -0.11922 0.53436 15 1PY 0.15908 0.05977 -0.00925 0.02028 -0.06272 16 1PZ -0.29081 -0.29429 -0.02603 0.18043 -0.05926 17 8 C 1S 0.09100 -0.24292 0.09382 -0.10242 -0.44777 18 1PX -0.49581 0.15182 0.34282 -0.35582 -0.00497 19 1PY -0.40158 -0.23280 -0.31831 0.28187 -0.01586 20 1PZ 0.09307 -0.24325 0.07993 -0.02102 -0.29096 21 9 H 1S 0.10591 -0.45588 -0.02916 -0.05940 0.00136 22 10 H 1S -0.00788 0.03959 0.05479 0.01257 0.09243 23 11 C 1S 0.00401 0.05097 -0.14005 0.10411 0.10427 24 1PX 0.01865 -0.05300 0.29784 -0.28475 -0.21840 25 1PY 0.02972 0.04354 -0.25987 0.24424 0.15248 26 1PZ -0.00462 -0.03534 0.14059 -0.11069 -0.22656 27 12 H 1S 0.03165 0.05487 -0.03130 0.01748 0.16899 28 13 H 1S -0.09859 -0.03677 -0.08263 0.08292 0.01471 29 14 H 1S 0.08000 -0.06121 -0.07056 0.11082 -0.06181 21 22 23 24 25 V V V V V Eigenvalues -- 0.21474 0.21593 0.21895 0.22034 0.22894 1 1 C 1S 0.03069 0.01025 -0.02017 0.01021 0.08415 2 1PX 0.29444 0.35143 0.11680 -0.08888 -0.34891 3 1PY -0.03750 -0.12892 -0.04383 0.18528 0.12178 4 1PZ -0.02443 0.01653 -0.07641 0.57726 -0.20885 5 2 H 1S -0.02673 -0.01648 -0.06354 0.57203 -0.21281 6 3 H 1S 0.25682 0.31109 0.15574 -0.37439 -0.26163 7 4 H 1S -0.24052 -0.33553 -0.06329 -0.20407 0.33916 8 5 C 1S -0.27370 -0.15507 -0.07941 -0.15449 -0.28358 9 1PX 0.06681 0.07393 0.03481 0.05051 0.27100 10 1PY -0.12338 -0.13839 -0.05598 -0.11240 -0.17002 11 1PZ 0.05882 0.07102 0.07074 -0.05721 0.17329 12 6 H 1S 0.35235 0.27707 0.14125 0.18717 0.51167 13 7 N 1S -0.00807 0.02305 0.00464 0.01628 -0.03212 14 1PX -0.13385 -0.05058 0.01511 -0.10926 0.02902 15 1PY -0.03610 0.04888 -0.00729 0.00214 -0.12289 16 1PZ -0.00214 -0.02824 -0.05192 -0.00158 -0.09319 17 8 C 1S 0.21737 -0.08727 -0.07891 0.05633 -0.06026 18 1PX -0.05948 0.03283 -0.02060 -0.00732 0.06241 19 1PY 0.04130 0.01817 -0.08233 0.01381 -0.01181 20 1PZ -0.16313 0.11082 0.05210 0.00847 -0.10745 21 9 H 1S 0.06345 -0.04855 0.02234 0.00297 0.16106 22 10 H 1S -0.34365 0.18008 0.11752 -0.04007 -0.04699 23 11 C 1S 0.00087 0.01869 0.00759 0.01066 -0.03203 24 1PX 0.14182 -0.26421 0.32737 0.04130 -0.09621 25 1PY -0.09260 -0.10432 0.49155 0.04608 0.00357 26 1PZ -0.33003 0.32943 0.13262 0.06817 0.07996 27 12 H 1S 0.32976 -0.23584 -0.37244 -0.09429 -0.03068 28 13 H 1S -0.02109 -0.20877 0.57006 0.05702 -0.01969 29 14 H 1S -0.31035 0.41019 -0.21614 -0.00033 0.13534 26 27 28 29 V V V V Eigenvalues -- 0.23621 0.25259 0.25594 0.25980 1 1 C 1S 0.04089 0.48046 -0.17044 0.38070 2 1PX -0.02106 -0.08136 0.02940 0.06628 3 1PY 0.01413 -0.15825 0.07722 -0.07992 4 1PZ 0.00454 0.01904 -0.03210 0.05854 5 2 H 1S -0.02443 -0.32804 0.10751 -0.19657 6 3 H 1S -0.04543 -0.32715 0.12236 -0.18020 7 4 H 1S -0.00633 -0.30466 0.14635 -0.31372 8 5 C 1S -0.12467 0.04927 -0.01876 -0.08365 9 1PX -0.00365 0.14891 -0.08349 -0.18935 10 1PY -0.06555 0.09674 0.01098 0.16578 11 1PZ -0.02260 0.05127 -0.02994 -0.15581 12 6 H 1S 0.10027 0.03073 -0.05176 -0.16641 13 7 N 1S -0.04680 0.00610 -0.01248 -0.02884 14 1PX -0.15134 0.08338 0.00612 -0.06823 15 1PY -0.03980 0.25011 -0.21587 -0.45363 16 1PZ -0.05680 0.18088 -0.07820 -0.21016 17 8 C 1S -0.26909 0.08362 -0.05736 -0.10479 18 1PX -0.00053 -0.13603 -0.04129 0.12352 19 1PY 0.05465 0.04898 0.06440 -0.04142 20 1PZ 0.48585 -0.00393 -0.21385 -0.12078 21 9 H 1S 0.09779 -0.28871 0.22181 0.47320 22 10 H 1S 0.60715 -0.06072 -0.12217 -0.01481 23 11 C 1S 0.14230 0.27191 0.56067 -0.08618 24 1PX 0.09599 0.08198 0.07149 -0.05663 25 1PY -0.11416 -0.02831 -0.07899 0.04020 26 1PZ -0.26707 0.03914 0.13166 0.02474 27 12 H 1S 0.14205 -0.19643 -0.41466 0.03107 28 13 H 1S -0.14973 -0.14134 -0.36256 0.07405 29 14 H 1S -0.29763 -0.18273 -0.29289 0.08714 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07717 2 1PX -0.01323 1.15233 3 1PY -0.04112 -0.04975 1.04896 4 1PZ 0.00895 0.01773 0.02065 1.15891 5 2 H 1S 0.50156 -0.10376 -0.41754 -0.72596 0.85009 6 3 H 1S 0.49918 -0.74153 0.05496 0.40011 0.02203 7 4 H 1S 0.49708 0.55562 -0.41563 0.48721 0.02709 8 5 C 1S 0.24803 0.19045 0.47613 -0.09804 -0.00603 9 1PX -0.10416 0.04234 -0.18587 0.01698 -0.00875 10 1PY -0.39380 -0.24236 -0.58227 0.15700 -0.00863 11 1PZ 0.10126 0.04071 0.16976 0.09925 -0.01647 12 6 H 1S -0.02241 -0.00577 -0.04660 0.01361 0.00612 13 7 N 1S -0.02419 -0.03529 -0.03718 -0.02230 0.04233 14 1PX -0.00030 0.00990 0.00874 0.01883 -0.05047 15 1PY 0.03700 0.00866 0.04045 0.00383 -0.02519 16 1PZ -0.02890 0.01715 -0.03106 -0.01344 0.01519 17 8 C 1S -0.00311 0.00097 0.00889 0.01111 -0.00747 18 1PX 0.01793 0.02849 0.01980 -0.04576 0.05688 19 1PY 0.03583 0.04218 0.04716 -0.03388 0.04583 20 1PZ 0.00313 0.00425 0.00429 0.00758 -0.01119 21 9 H 1S 0.03873 0.03807 0.06653 0.00767 -0.03277 22 10 H 1S -0.00719 -0.00192 -0.01060 0.00035 0.00731 23 11 C 1S -0.00325 -0.00690 0.00895 -0.00678 0.00116 24 1PX 0.00077 0.00079 -0.01018 0.00917 -0.00703 25 1PY 0.00758 0.00510 -0.00522 0.00488 -0.00207 26 1PZ -0.00327 -0.00174 -0.00253 0.00006 0.00102 27 12 H 1S -0.00275 -0.00387 -0.00339 0.00240 -0.00242 28 13 H 1S 0.00412 0.01170 0.00773 -0.00940 0.01178 29 14 H 1S 0.00042 -0.00027 -0.00528 0.00919 -0.00903 6 7 8 9 10 6 3 H 1S 0.85100 7 4 H 1S 0.02629 0.84062 8 5 C 1S -0.00828 0.01733 1.10071 9 1PX -0.02340 0.01131 -0.08643 0.94723 10 1PY -0.00350 0.00822 0.01289 -0.08668 1.01210 11 1PZ 0.00565 0.01290 -0.07325 -0.08088 0.01934 12 6 H 1S -0.00649 0.06365 0.58642 -0.50602 0.48853 13 7 N 1S 0.00775 -0.02149 0.18646 0.25468 0.16248 14 1PX -0.01006 0.02709 -0.41884 -0.41148 -0.29060 15 1PY 0.01270 0.00112 -0.09132 -0.03308 0.02479 16 1PZ -0.05201 0.01622 -0.23775 -0.46595 -0.09746 17 8 C 1S 0.00810 0.00841 0.01562 0.04471 -0.02354 18 1PX -0.06970 -0.01332 -0.11374 -0.32625 0.16421 19 1PY -0.07330 -0.00634 -0.08472 -0.31308 0.14085 20 1PZ 0.00354 0.01210 0.00937 0.00177 -0.01977 21 9 H 1S 0.00626 0.01693 -0.00426 0.01596 -0.06787 22 10 H 1S -0.00156 0.00278 -0.00710 -0.02224 -0.00474 23 11 C 1S 0.00573 -0.00106 0.02201 0.03507 0.01267 24 1PX -0.00067 -0.00441 -0.01621 -0.01255 -0.02856 25 1PY 0.00744 -0.00444 0.03916 0.06912 0.00223 26 1PZ -0.00215 0.00262 -0.00756 -0.01354 0.00045 27 12 H 1S 0.00557 0.00143 0.01100 0.02912 -0.00602 28 13 H 1S -0.01468 0.01720 -0.01953 -0.06153 0.02333 29 14 H 1S 0.00717 0.00184 0.00667 0.02871 -0.02416 11 12 13 14 15 11 1PZ 1.12158 12 6 H 1S -0.35185 0.86651 13 7 N 1S 0.28749 0.00534 1.47905 14 1PX -0.42303 0.04174 0.03665 1.10135 15 1PY -0.23990 -0.04363 -0.07183 -0.05122 1.26263 16 1PZ 0.20929 0.07759 0.21528 0.06913 -0.22801 17 8 C 1S -0.04080 0.02432 0.21592 0.33125 -0.22526 18 1PX 0.46729 -0.02939 -0.27306 -0.16434 0.32956 19 1PY 0.41390 0.00207 0.16252 0.32022 0.10341 20 1PZ -0.05476 0.02955 0.27433 0.33972 -0.24427 21 9 H 1S -0.16450 -0.01012 0.52338 0.09566 0.74935 22 10 H 1S 0.01222 0.02331 -0.00027 -0.01194 -0.02968 23 11 C 1S -0.00188 -0.00462 -0.02612 -0.02153 0.02852 24 1PX -0.03962 0.00353 0.04499 0.01840 -0.04681 25 1PY -0.03411 -0.00330 -0.03070 -0.02694 0.00856 26 1PZ 0.01090 -0.00046 -0.01496 0.00235 -0.01192 27 12 H 1S -0.02438 -0.00178 -0.01665 -0.01794 -0.00370 28 13 H 1S 0.07939 0.00043 0.00427 0.02314 0.02427 29 14 H 1S -0.06182 0.00548 0.04462 0.02849 -0.04376 16 17 18 19 20 16 1PZ 1.38733 17 8 C 1S -0.23835 1.10269 18 1PX 0.05231 0.10263 0.88502 19 1PY -0.51910 0.05243 0.12208 1.16625 20 1PZ -0.14841 -0.11812 0.09412 -0.00492 0.98213 21 9 H 1S 0.19238 -0.03417 0.03575 -0.08009 -0.06296 22 10 H 1S 0.10561 0.61376 -0.11242 0.03811 -0.75369 23 11 C 1S -0.03499 0.24141 0.30471 -0.23969 0.18263 24 1PX 0.04253 -0.37702 -0.27182 0.34947 -0.24232 25 1PY 0.00671 0.28861 0.36179 -0.13420 0.18450 26 1PZ 0.02950 -0.17440 -0.22055 0.17213 -0.03168 27 12 H 1S 0.04160 0.01356 -0.00309 0.00814 0.00914 28 13 H 1S -0.05910 0.01663 -0.01966 -0.01099 0.00771 29 14 H 1S 0.00725 -0.01991 0.03915 0.00013 -0.02171 21 22 23 24 25 21 9 H 1S 0.75542 22 10 H 1S 0.02782 0.86213 23 11 C 1S 0.02317 -0.02592 1.07709 24 1PX -0.04522 0.03853 0.02930 1.09411 25 1PY 0.02806 -0.02933 -0.02089 0.05260 1.12377 26 1PZ -0.00079 0.03027 0.01458 -0.02987 0.03000 27 12 H 1S 0.01880 0.05984 0.49718 0.20237 0.25724 28 13 H 1S -0.00628 0.01329 0.49656 -0.27128 -0.79730 29 14 H 1S -0.01810 -0.00483 0.50035 0.67988 0.03669 26 27 28 29 26 1PZ 1.15701 27 12 H 1S 0.78191 0.84313 28 13 H 1S 0.03544 0.02858 0.84608 29 14 H 1S -0.49846 0.02411 0.02695 0.84762 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07717 2 1PX 0.00000 1.15233 3 1PY 0.00000 0.00000 1.04896 4 1PZ 0.00000 0.00000 0.00000 1.15891 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85009 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PZ 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85100 7 4 H 1S 0.00000 0.84062 8 5 C 1S 0.00000 0.00000 1.10071 9 1PX 0.00000 0.00000 0.00000 0.94723 10 1PY 0.00000 0.00000 0.00000 0.00000 1.01210 11 1PZ 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 N 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PZ 1.12158 12 6 H 1S 0.00000 0.86651 13 7 N 1S 0.00000 0.00000 1.47905 14 1PX 0.00000 0.00000 0.00000 1.10135 15 1PY 0.00000 0.00000 0.00000 0.00000 1.26263 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.38733 17 8 C 1S 0.00000 1.10269 18 1PX 0.00000 0.00000 0.88502 19 1PY 0.00000 0.00000 0.00000 1.16625 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.98213 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.75542 22 10 H 1S 0.00000 0.86213 23 11 C 1S 0.00000 0.00000 1.07709 24 1PX 0.00000 0.00000 0.00000 1.09411 25 1PY 0.00000 0.00000 0.00000 0.00000 1.12377 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.15701 27 12 H 1S 0.00000 0.84313 28 13 H 1S 0.00000 0.00000 0.84608 29 14 H 1S 0.00000 0.00000 0.00000 0.84762 Gross orbital populations: 1 1 1 C 1S 1.07717 2 1PX 1.15233 3 1PY 1.04896 4 1PZ 1.15891 5 2 H 1S 0.85009 6 3 H 1S 0.85100 7 4 H 1S 0.84062 8 5 C 1S 1.10071 9 1PX 0.94723 10 1PY 1.01210 11 1PZ 1.12158 12 6 H 1S 0.86651 13 7 N 1S 1.47905 14 1PX 1.10135 15 1PY 1.26263 16 1PZ 1.38733 17 8 C 1S 1.10269 18 1PX 0.88502 19 1PY 1.16625 20 1PZ 0.98213 21 9 H 1S 0.75542 22 10 H 1S 0.86213 23 11 C 1S 1.07709 24 1PX 1.09411 25 1PY 1.12377 26 1PZ 1.15701 27 12 H 1S 0.84313 28 13 H 1S 0.84608 29 14 H 1S 0.84762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.437364 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850088 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.840623 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.181627 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866505 7 N 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 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 5.230354 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.755417 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862128 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.451972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843131 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.846079 0.000000 14 H 0.000000 0.847622 Mulliken charges: 1 1 C -0.437364 2 H 0.149912 3 H 0.149000 4 H 0.159377 5 C -0.181627 6 H 0.133495 7 N -0.230354 8 C -0.136089 9 H 0.244583 10 H 0.137872 11 C -0.451972 12 H 0.156869 13 H 0.153921 14 H 0.152378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020924 5 C -0.048133 7 N 0.014229 8 C 0.001783 11 C 0.011196 APT charges: 1 1 C -0.587766 2 H 0.159361 3 H 0.176398 4 H 0.144404 5 C -0.085811 6 H 0.189140 7 N -0.250718 8 C 0.025924 9 H 0.223011 10 H 0.073038 11 C -0.591824 12 H 0.175832 13 H 0.158136 14 H 0.190875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.107603 5 C 0.103329 7 N -0.027707 8 C 0.098962 11 C -0.066982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0093 Y= 0.2665 Z= -0.1085 Tot= 0.2879 N-N= 1.174597903029D+02 E-N=-1.974344813791D+02 KE=-1.849770387459D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.181884 -1.035771 2 O -0.954974 -0.979525 3 O -0.946360 -0.950859 4 O -0.764783 -0.750455 5 O -0.748030 -0.747474 6 O -0.644194 -0.625113 7 O -0.580759 -0.551618 8 O -0.534640 -0.504423 9 O -0.511662 -0.513899 10 O -0.499983 -0.497381 11 O -0.481447 -0.467976 12 O -0.474042 -0.480152 13 O -0.455634 -0.469082 14 O -0.348724 -0.359269 15 O -0.281467 -0.315853 16 V 0.016130 -0.260201 17 V 0.114753 -0.222622 18 V 0.169985 -0.148541 19 V 0.178031 -0.155378 20 V 0.193816 -0.166135 21 V 0.214736 -0.232372 22 V 0.215933 -0.224311 23 V 0.218953 -0.218651 24 V 0.220338 -0.215723 25 V 0.228938 -0.211366 26 V 0.236211 -0.207904 27 V 0.252593 -0.207323 28 V 0.255939 -0.216316 29 V 0.259799 -0.168953 Total kinetic energy from orbitals=-1.849770387459D+01 Exact polarizability: 88.784 -3.548 30.435 -3.531 4.777 29.066 Approx polarizability: 57.793 -3.294 20.490 -1.825 3.774 19.974 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -612.2620 -4.1200 -2.2148 -1.4696 0.1527 0.3642 Low frequencies --- 0.5977 69.1741 118.4761 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.2936555 7.2364332 32.0680051 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 -- -612.2620 69.1741 118.4761 Red. masses -- 2.4955 1.0364 1.0506 Frc consts -- 0.5512 0.0029 0.0087 IR Inten -- 142.6540 0.1011 0.0868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.00 0.01 0.03 0.03 0.00 0.01 2 1 -0.03 -0.05 0.06 -0.01 -0.01 0.05 0.59 -0.18 0.03 3 1 0.00 0.08 0.03 0.01 0.02 0.05 -0.25 -0.06 -0.50 4 1 -0.05 -0.02 0.08 0.01 0.02 0.04 -0.20 0.21 0.45 5 6 0.18 -0.12 -0.11 0.00 0.00 0.00 -0.01 0.01 0.03 6 1 0.32 -0.18 -0.42 -0.01 -0.01 -0.01 -0.02 0.01 0.04 7 7 0.03 0.06 0.19 0.00 0.01 -0.02 0.01 0.01 0.00 8 6 -0.13 0.01 -0.05 0.00 -0.01 -0.01 -0.01 0.00 0.00 9 1 -0.10 0.27 -0.35 0.01 0.02 -0.04 0.02 0.01 0.01 10 1 0.24 0.49 -0.05 0.00 -0.04 -0.01 -0.03 0.01 0.00 11 6 -0.09 -0.01 -0.04 0.00 -0.01 0.00 -0.02 -0.02 -0.03 12 1 -0.11 0.02 -0.04 -0.39 -0.36 0.21 -0.01 -0.04 -0.02 13 1 -0.05 -0.02 -0.01 0.21 -0.11 -0.53 -0.04 -0.02 -0.04 14 1 -0.09 0.02 -0.03 0.19 0.44 0.30 -0.02 -0.02 -0.03 4 5 6 A A A Frequencies -- 167.0883 335.3463 407.5561 Red. masses -- 2.5525 2.3705 2.8634 Frc consts -- 0.0420 0.1571 0.2802 IR Inten -- 2.1221 21.7902 8.0820 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.07 -0.02 -0.01 0.01 0.11 -0.12 -0.05 0.01 2 1 0.16 0.02 -0.06 -0.07 -0.20 0.26 -0.12 0.03 -0.04 3 1 0.32 -0.27 0.15 0.02 0.15 0.17 -0.18 0.05 -0.09 4 1 0.42 -0.04 -0.20 0.01 0.15 0.21 -0.26 -0.18 0.04 5 6 -0.02 0.04 0.05 -0.03 -0.03 -0.15 0.04 -0.08 0.12 6 1 -0.14 -0.03 0.15 -0.03 -0.06 -0.17 -0.03 0.01 0.32 7 7 -0.01 0.12 -0.05 -0.10 -0.06 -0.03 0.12 -0.08 -0.04 8 6 -0.01 0.06 -0.02 0.16 0.19 0.06 0.12 0.14 -0.22 9 1 -0.01 0.11 -0.05 -0.17 -0.19 0.38 0.05 -0.06 -0.03 10 1 0.00 0.05 -0.02 0.23 0.31 0.05 0.13 0.21 -0.19 11 6 -0.19 -0.12 0.04 0.01 -0.07 -0.05 -0.10 0.07 0.08 12 1 -0.20 -0.18 0.06 0.10 -0.28 -0.01 -0.37 0.13 0.14 13 1 -0.39 -0.06 0.00 -0.27 0.00 -0.18 -0.30 0.13 0.12 14 1 -0.15 -0.29 0.10 0.00 -0.23 -0.07 0.10 -0.15 0.37 7 8 9 A A A Frequencies -- 440.0527 541.8468 691.7329 Red. masses -- 1.7847 2.2116 1.2158 Frc consts -- 0.2036 0.3826 0.3428 IR Inten -- 86.7815 77.3901 43.0737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.03 0.07 0.07 0.01 -0.02 0.01 0.01 2 1 -0.09 0.06 -0.10 0.11 -0.03 0.07 0.05 0.02 -0.02 3 1 -0.12 -0.04 -0.08 0.11 -0.06 0.09 -0.01 -0.13 0.02 4 1 -0.16 -0.16 -0.05 0.22 0.24 0.02 0.06 0.05 -0.03 5 6 -0.02 -0.05 0.09 -0.10 0.09 -0.05 -0.07 0.03 0.03 6 1 -0.01 -0.11 -0.02 -0.01 0.14 -0.06 -0.15 0.06 0.18 7 7 -0.03 0.11 -0.01 -0.05 -0.19 0.13 -0.02 0.00 -0.04 8 6 0.11 0.07 0.08 0.07 0.02 -0.08 0.00 -0.07 -0.01 9 1 -0.18 0.38 -0.70 -0.07 0.16 -0.77 0.01 0.06 -0.20 10 1 -0.05 -0.17 0.08 -0.16 -0.19 -0.05 0.55 0.70 -0.01 11 6 0.06 -0.06 -0.03 -0.01 0.01 0.01 0.05 -0.04 0.01 12 1 0.17 -0.20 -0.03 -0.10 0.08 0.02 0.02 0.06 -0.01 13 1 -0.05 -0.04 -0.14 -0.01 0.02 0.06 0.18 -0.07 0.08 14 1 0.01 -0.10 -0.11 0.06 -0.03 0.10 0.05 0.02 0.01 10 11 12 A A A Frequencies -- 837.3044 979.8080 990.2153 Red. masses -- 1.2116 1.3678 1.4408 Frc consts -- 0.5005 0.7737 0.8324 IR Inten -- 53.7421 27.6041 43.0607 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.07 0.01 0.00 0.12 0.06 0.07 2 1 -0.11 -0.16 0.11 -0.08 0.09 -0.03 0.03 0.51 -0.23 3 1 0.03 0.29 0.00 0.00 0.34 -0.09 -0.05 0.33 -0.21 4 1 -0.06 0.02 0.08 -0.17 -0.19 0.05 -0.28 -0.43 -0.01 5 6 0.08 -0.03 -0.09 0.00 0.00 0.03 0.01 -0.02 0.01 6 1 -0.38 0.18 0.78 -0.06 -0.13 -0.07 -0.11 -0.17 -0.03 7 7 -0.01 0.01 0.02 -0.07 0.02 0.01 -0.06 -0.07 -0.03 8 6 -0.02 0.00 0.02 0.05 0.05 -0.02 -0.02 -0.04 0.01 9 1 -0.07 0.07 -0.13 -0.18 0.00 0.12 -0.04 -0.04 -0.12 10 1 -0.02 -0.06 0.02 -0.15 0.00 0.00 0.13 0.05 0.00 11 6 -0.01 0.00 0.01 -0.01 -0.12 -0.05 0.00 0.06 0.02 12 1 0.05 -0.02 -0.01 -0.26 0.41 -0.10 0.11 -0.18 0.04 13 1 0.04 -0.01 -0.01 0.48 -0.20 0.33 -0.23 0.10 -0.16 14 1 -0.06 0.06 -0.06 0.12 0.12 0.15 -0.08 -0.04 -0.09 13 14 15 A A A Frequencies -- 998.3177 1013.1082 1134.8645 Red. masses -- 1.4213 1.4127 2.0943 Frc consts -- 0.8346 0.8543 1.5892 IR Inten -- 23.3837 22.0347 5.2104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.07 0.04 0.11 0.00 0.18 -0.07 2 1 -0.06 -0.11 0.06 0.29 0.45 -0.25 0.11 0.02 0.01 3 1 0.02 0.12 0.02 -0.12 -0.60 -0.06 0.08 0.03 0.09 4 1 -0.02 0.02 0.04 0.12 -0.07 -0.20 0.24 0.41 -0.02 5 6 -0.01 0.01 0.04 0.05 -0.03 -0.10 0.04 -0.15 0.12 6 1 0.10 0.00 -0.12 -0.09 0.06 0.20 0.09 -0.07 0.07 7 7 0.04 -0.05 -0.04 0.00 0.00 0.00 -0.05 0.00 -0.02 8 6 0.05 0.04 0.00 0.03 0.04 -0.01 -0.04 0.00 -0.10 9 1 0.06 -0.03 -0.08 -0.06 -0.01 0.07 -0.71 0.02 0.17 10 1 0.13 0.00 -0.01 -0.04 -0.14 -0.02 0.00 -0.06 -0.09 11 6 -0.14 0.00 0.08 -0.03 -0.04 0.01 0.05 -0.03 0.07 12 1 0.32 -0.04 -0.06 0.04 0.06 -0.03 0.21 -0.17 0.03 13 1 0.33 -0.12 -0.04 0.21 -0.09 0.07 0.03 -0.03 -0.08 14 1 -0.44 0.51 -0.44 -0.07 0.14 -0.07 -0.01 -0.05 -0.04 16 17 18 A A A Frequencies -- 1153.9853 1241.2194 1242.6715 Red. masses -- 3.1870 1.0995 1.0652 Frc consts -- 2.5005 0.9980 0.9692 IR Inten -- 21.6748 7.7396 47.0861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 -0.03 0.04 -0.04 0.05 0.00 0.00 0.02 2 1 0.13 0.02 0.00 -0.21 -0.04 0.07 -0.05 -0.04 0.04 3 1 0.04 -0.05 0.06 -0.14 -0.02 -0.27 -0.07 0.01 -0.12 4 1 0.17 0.23 -0.06 0.03 -0.15 -0.07 0.07 -0.02 -0.08 5 6 0.06 -0.12 0.06 -0.02 0.01 -0.01 0.00 0.00 0.00 6 1 0.21 0.09 0.08 0.49 0.62 0.07 0.05 0.06 0.00 7 7 0.02 -0.07 -0.10 0.01 0.00 -0.02 -0.01 0.00 0.00 8 6 0.10 -0.09 0.25 -0.02 0.00 0.00 0.01 -0.01 0.00 9 1 -0.13 -0.03 -0.17 -0.38 0.05 0.01 -0.02 0.00 0.01 10 1 0.13 0.06 0.21 0.01 0.00 -0.01 -0.01 0.00 0.01 11 6 -0.16 0.10 -0.17 0.01 -0.01 -0.01 -0.01 0.05 0.05 12 1 -0.52 0.44 -0.10 -0.02 -0.09 0.03 -0.22 0.19 0.03 13 1 -0.18 0.10 0.06 -0.05 0.02 0.12 0.43 -0.14 -0.46 14 1 0.00 0.09 0.06 0.00 0.07 -0.01 -0.15 -0.62 -0.22 19 20 21 A A A Frequencies -- 1245.8289 1248.8648 1250.2203 Red. masses -- 1.0569 1.0552 1.0567 Frc consts -- 0.9665 0.9696 0.9732 IR Inten -- 32.7125 18.0639 24.6471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.06 0.00 0.01 0.00 -0.04 -0.05 2 1 0.01 0.01 -0.01 0.67 -0.24 0.04 0.10 0.26 -0.21 3 1 0.01 0.00 0.02 0.13 0.33 0.27 0.28 -0.12 0.50 4 1 -0.03 -0.03 0.02 0.00 -0.37 -0.35 -0.40 0.04 0.48 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 6 1 0.08 0.10 0.01 0.11 0.14 0.00 0.17 0.23 0.04 7 7 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 8 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 -0.03 0.00 0.00 -0.05 0.01 -0.01 -0.14 0.02 0.01 10 1 0.08 -0.05 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 11 6 -0.04 -0.04 0.03 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.44 0.51 -0.28 -0.01 -0.04 0.02 -0.09 0.00 0.03 13 1 -0.16 -0.01 -0.50 0.02 0.00 0.02 0.08 -0.02 -0.03 14 1 0.20 0.07 0.34 -0.01 -0.02 -0.01 -0.04 -0.09 -0.07 22 23 24 A A A Frequencies -- 1294.9282 1327.3198 1337.9282 Red. masses -- 1.0748 1.2536 1.4301 Frc consts -- 1.0618 1.3012 1.5082 IR Inten -- 8.4490 11.8820 80.8928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.01 0.00 0.00 0.02 0.04 -0.01 2 1 -0.02 -0.05 0.03 0.03 0.16 -0.11 0.00 -0.01 0.01 3 1 -0.01 -0.01 -0.01 0.00 0.19 -0.02 0.01 -0.01 0.00 4 1 0.00 -0.02 -0.01 0.14 0.18 0.03 0.00 0.00 0.00 5 6 0.00 0.04 0.01 -0.01 -0.09 0.02 -0.01 -0.07 0.01 6 1 -0.08 -0.07 -0.02 0.25 0.24 0.07 0.16 0.16 0.05 7 7 -0.01 0.01 0.04 -0.07 0.00 -0.01 -0.06 0.01 -0.01 8 6 -0.01 0.01 -0.01 -0.04 0.06 0.00 -0.03 0.05 -0.01 9 1 -0.14 0.02 0.09 0.59 -0.07 -0.09 0.45 -0.05 -0.05 10 1 0.77 -0.56 -0.09 0.20 -0.15 -0.02 -0.01 -0.02 -0.01 11 6 0.00 0.00 -0.04 -0.03 0.02 -0.03 0.12 -0.09 0.06 12 1 -0.16 0.06 -0.01 0.21 -0.23 -0.02 -0.40 0.36 0.05 13 1 -0.04 0.02 0.02 0.28 -0.06 0.15 -0.36 0.07 -0.16 14 1 -0.03 0.01 -0.07 0.15 -0.17 0.23 -0.21 0.24 -0.37 25 26 27 A A A Frequencies -- 1339.1332 1396.3374 1507.3538 Red. masses -- 1.2842 7.2355 6.9268 Frc consts -- 1.3568 8.3119 9.2729 IR Inten -- 77.9975 21.2720 26.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.14 -0.03 0.06 0.08 -0.01 -0.06 -0.08 0.01 2 1 -0.12 -0.38 0.30 0.09 0.15 -0.11 -0.07 -0.13 0.10 3 1 0.05 -0.52 0.05 0.02 0.26 -0.01 -0.01 -0.23 0.00 4 1 -0.42 -0.44 -0.01 -0.05 -0.07 -0.03 0.06 0.07 0.02 5 6 0.00 -0.03 0.01 -0.32 -0.17 -0.10 0.37 0.26 0.12 6 1 0.03 0.02 0.02 -0.25 -0.14 -0.05 0.03 -0.24 -0.06 7 7 -0.02 0.00 0.00 0.42 -0.08 -0.06 -0.09 -0.24 -0.23 8 6 -0.01 0.02 0.00 -0.29 0.26 0.17 -0.29 0.24 0.13 9 1 0.16 -0.02 -0.02 -0.28 0.07 -0.17 -0.16 -0.13 -0.47 10 1 0.05 -0.03 -0.01 0.15 -0.09 0.09 -0.05 0.09 0.07 11 6 -0.02 0.01 -0.01 0.07 -0.08 0.02 0.08 -0.07 0.02 12 1 0.09 -0.08 -0.01 -0.10 0.14 0.00 -0.06 0.02 0.02 13 1 0.12 -0.03 0.04 0.19 -0.07 0.03 0.11 -0.04 0.07 14 1 0.06 -0.08 0.09 0.08 -0.15 0.11 0.07 -0.12 0.10 28 29 30 A A A Frequencies -- 2684.4407 2686.7599 2691.2773 Red. masses -- 1.0843 1.0850 1.0835 Frc consts -- 4.6036 4.6145 4.6236 IR Inten -- 52.1901 32.8153 24.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.06 0.03 0.05 -0.04 0.00 -0.07 2 1 0.01 0.00 0.00 -0.10 -0.25 -0.39 0.07 0.36 0.53 3 1 -0.10 0.00 0.06 0.71 0.01 -0.38 0.04 0.00 -0.07 4 1 -0.07 0.06 -0.07 0.16 -0.15 0.20 0.44 -0.39 0.39 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 6 1 0.02 -0.02 0.02 -0.07 0.06 -0.05 -0.12 0.11 -0.09 7 7 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.06 11 6 0.05 0.07 0.01 0.01 0.01 0.00 0.00 0.01 0.01 12 1 -0.09 -0.07 -0.37 -0.02 -0.02 -0.08 -0.05 -0.04 -0.14 13 1 -0.22 -0.80 0.06 -0.03 -0.11 0.01 -0.02 -0.07 0.01 14 1 -0.29 0.03 0.22 -0.02 0.00 0.02 0.07 0.01 -0.04 31 32 33 A A A Frequencies -- 2694.3394 2728.9376 2739.3196 Red. masses -- 1.0836 1.0671 1.0694 Frc consts -- 4.6348 4.6822 4.7278 IR Inten -- 38.9571 217.5416 56.6146 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 2 1 -0.01 -0.06 -0.08 -0.01 -0.06 -0.09 0.01 0.06 0.09 3 1 -0.05 0.00 0.03 -0.12 0.00 0.07 0.10 0.00 -0.06 4 1 -0.08 0.08 -0.08 -0.03 0.03 -0.03 0.03 -0.03 0.03 5 6 0.00 0.00 0.00 0.03 -0.03 0.02 -0.04 0.03 -0.03 6 1 0.01 -0.01 0.00 -0.39 0.37 -0.29 0.48 -0.45 0.35 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 9 1 0.00 -0.01 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 10 1 0.01 -0.01 0.22 0.05 -0.03 0.73 0.05 -0.02 0.62 11 6 -0.03 0.01 0.07 0.01 0.00 -0.02 0.00 0.00 -0.01 12 1 -0.21 -0.18 -0.60 0.02 0.01 0.05 0.02 0.01 0.04 13 1 -0.01 0.04 0.04 0.03 0.07 -0.01 0.02 0.04 -0.01 14 1 0.58 0.01 -0.36 -0.17 -0.01 0.11 -0.11 0.00 0.07 34 35 36 A A A Frequencies -- 2782.2502 2783.3378 2798.7736 Red. masses -- 1.0322 1.0314 1.0700 Frc consts -- 4.7078 4.7077 4.9382 IR Inten -- 31.0539 38.4870 99.9409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.01 0.03 -0.01 0.00 0.00 0.00 2 1 0.05 0.20 0.33 -0.05 -0.22 -0.35 0.00 -0.01 -0.01 3 1 0.32 -0.01 -0.17 -0.35 0.02 0.19 -0.01 0.00 0.01 4 1 -0.26 0.21 -0.24 0.28 -0.23 0.26 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.07 0.07 -0.05 0.05 -0.05 0.04 -0.02 0.02 -0.02 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.03 8 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 -0.01 -0.08 -0.03 -0.01 -0.08 -0.03 0.14 0.92 0.34 10 1 0.01 -0.01 0.11 0.01 0.00 0.06 0.00 0.00 0.05 11 6 -0.02 0.02 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 12 1 0.12 0.12 0.41 0.11 0.11 0.38 0.02 0.02 0.07 13 1 -0.12 -0.37 0.02 -0.11 -0.35 0.02 -0.02 -0.06 0.00 14 1 0.34 0.01 -0.24 0.32 0.01 -0.22 0.06 0.00 -0.04 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 200.73579 510.66119 624.20120 X 0.99998 -0.00146 0.00592 Y 0.00157 0.99983 -0.01838 Z -0.00590 0.01839 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.43148 0.16961 0.13876 Rotational constants (GHZ): 8.99063 3.53413 2.89128 1 imaginary frequencies ignored. Zero-point vibrational energy 292487.7 (Joules/Mol) 69.90623 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.53 170.46 240.40 482.49 586.38 (Kelvin) 633.14 779.60 995.25 1204.69 1409.72 1424.70 1436.35 1457.63 1632.81 1660.33 1785.84 1787.92 1792.47 1796.84 1798.79 1863.11 1909.71 1924.98 1926.71 2009.02 2168.74 3862.31 3865.64 3872.14 3876.55 3926.33 3941.26 4003.03 4004.60 4026.81 Zero-point correction= 0.111403 (Hartree/Particle) Thermal correction to Energy= 0.117991 Thermal correction to Enthalpy= 0.118935 Thermal correction to Gibbs Free Energy= 0.081414 Sum of electronic and zero-point Energies= 0.196518 Sum of electronic and thermal Energies= 0.203107 Sum of electronic and thermal Enthalpies= 0.204051 Sum of electronic and thermal Free Energies= 0.166530 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.040 22.418 78.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.662 Vibrational 72.263 16.456 14.608 Vibration 1 0.598 1.969 4.177 Vibration 2 0.609 1.934 3.125 Vibration 3 0.624 1.883 2.468 Vibration 4 0.716 1.605 1.234 Vibration 5 0.772 1.454 0.935 Vibration 6 0.800 1.383 0.826 Vibration 7 0.897 1.158 0.561 Q Log10(Q) Ln(Q) Total Bot 0.356692D-37 -37.447707 -86.226531 Total V=0 0.622090D+14 13.793853 31.761521 Vib (Bot) 0.167259D-49 -49.776611 -114.614883 Vib (Bot) 1 0.298184D+01 0.474484 1.092540 Vib (Bot) 2 0.172549D+01 0.236912 0.545510 Vib (Bot) 3 0.120724D+01 0.081794 0.188338 Vib (Bot) 4 0.555332D+00 -0.255447 -0.588189 Vib (Bot) 5 0.434898D+00 -0.361613 -0.832645 Vib (Bot) 6 0.392825D+00 -0.405800 -0.934390 Vib (Bot) 7 0.291887D+00 -0.534785 -1.231388 Vib (V=0) 0.291709D+02 1.464949 3.373170 Vib (V=0) 1 0.352347D+01 0.546970 1.259446 Vib (V=0) 2 0.229647D+01 0.361061 0.831374 Vib (V=0) 3 0.180669D+01 0.256883 0.591495 Vib (V=0) 4 0.124726D+01 0.095956 0.220947 Vib (V=0) 5 0.116267D+01 0.065458 0.150722 Vib (V=0) 6 0.113586D+01 0.055323 0.127386 Vib (V=0) 7 0.107896D+01 0.033007 0.076000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.905498D+05 4.956888 11.413655 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005069 -0.000005432 0.000011962 2 1 0.000001732 -0.000001178 -0.000000611 3 1 -0.000000282 -0.000000545 -0.000000933 4 1 0.000002799 -0.000001076 0.000001136 5 6 0.000006440 -0.000015248 -0.000023530 6 1 -0.000005328 -0.000003064 0.000010412 7 7 -0.000010127 0.000039129 0.000001814 8 6 0.000008897 -0.000010820 0.000006471 9 1 0.000006771 -0.000001442 -0.000011924 10 1 -0.000010698 0.000007185 -0.000000388 11 6 -0.000003945 -0.000007028 0.000003883 12 1 0.000000516 0.000002240 0.000001419 13 1 -0.000001157 -0.000000308 -0.000000283 14 1 -0.000000687 -0.000002415 0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039129 RMS 0.000009149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021026 RMS 0.000006402 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10074 0.00033 0.00097 0.00691 0.01582 Eigenvalues --- 0.01865 0.03473 0.04519 0.04578 0.04595 Eigenvalues --- 0.04647 0.07159 0.10058 0.10312 0.10856 Eigenvalues --- 0.11128 0.11425 0.11798 0.12495 0.13046 Eigenvalues --- 0.13493 0.16109 0.17193 0.25934 0.25977 Eigenvalues --- 0.26182 0.26191 0.27296 0.27772 0.27913 Eigenvalues --- 0.27983 0.28491 0.41985 0.43204 0.52538 Eigenvalues --- 0.67646 Eigenvectors required to have negative eigenvalues: A10 D13 D7 D14 D9 1 -0.58177 0.38197 0.38156 0.30602 0.29190 A11 D11 D12 D8 A12 1 0.26230 0.20791 0.13196 0.09406 0.09305 Angle between quadratic step and forces= 80.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107840 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07580 0.00000 0.00000 -0.00001 -0.00001 2.07580 R2 2.07802 0.00000 0.00000 0.00001 0.00001 2.07802 R3 2.07695 0.00000 0.00000 -0.00002 -0.00002 2.07693 R4 2.81611 0.00001 0.00000 0.00002 0.00002 2.81613 R5 2.05138 0.00000 0.00000 0.00001 0.00001 2.05140 R6 2.62600 0.00001 0.00000 -0.00004 -0.00004 2.62596 R7 2.65157 0.00002 0.00000 -0.00008 -0.00008 2.65148 R8 1.89906 0.00001 0.00000 -0.00006 -0.00006 1.89900 R9 2.04702 0.00000 0.00000 0.00001 0.00001 2.04702 R10 2.80638 0.00001 0.00000 0.00002 0.00002 2.80640 R11 2.07689 0.00000 0.00000 0.00000 0.00000 2.07689 R12 2.07955 0.00000 0.00000 0.00001 0.00001 2.07956 R13 2.07548 0.00000 0.00000 -0.00002 -0.00002 2.07546 A1 1.87764 0.00000 0.00000 0.00000 0.00000 1.87765 A2 1.87345 0.00000 0.00000 0.00001 0.00001 1.87346 A3 1.93996 0.00000 0.00000 0.00001 0.00001 1.93997 A4 1.87053 0.00000 0.00000 -0.00003 -0.00003 1.87050 A5 1.92977 0.00000 0.00000 -0.00003 -0.00003 1.92973 A6 1.96848 0.00000 0.00000 0.00005 0.00005 1.96853 A7 2.02929 -0.00001 0.00000 -0.00010 -0.00010 2.02919 A8 2.10440 0.00002 0.00000 0.00019 0.00019 2.10459 A9 2.12140 -0.00001 0.00000 -0.00002 -0.00002 2.12137 A10 1.62021 -0.00001 0.00000 0.00003 0.00003 1.62025 A11 2.19371 0.00001 0.00000 0.00034 0.00034 2.19404 A12 2.18227 0.00001 0.00000 0.00047 0.00047 2.18273 A13 2.14697 0.00000 0.00000 -0.00005 -0.00005 2.14692 A14 2.07876 0.00001 0.00000 0.00007 0.00007 2.07883 A15 2.05724 -0.00001 0.00000 -0.00001 -0.00001 2.05723 A16 1.96093 0.00000 0.00000 -0.00006 -0.00006 1.96087 A17 1.93783 0.00000 0.00000 -0.00002 -0.00002 1.93781 A18 1.94129 0.00000 0.00000 0.00008 0.00008 1.94137 A19 1.86581 0.00000 0.00000 -0.00001 -0.00001 1.86580 A20 1.87987 0.00000 0.00000 0.00003 0.00003 1.87990 A21 1.87397 0.00000 0.00000 -0.00003 -0.00003 1.87394 D1 1.17790 0.00000 0.00000 -0.00057 -0.00057 1.17732 D2 -2.21229 0.00000 0.00000 -0.00028 -0.00028 -2.21257 D3 -0.90626 0.00000 0.00000 -0.00056 -0.00056 -0.90681 D4 1.98674 0.00000 0.00000 -0.00026 -0.00026 1.98648 D5 -3.00028 0.00000 0.00000 -0.00052 -0.00052 -3.00080 D6 -0.10728 0.00000 0.00000 -0.00023 -0.00023 -0.10751 D7 1.37322 0.00000 0.00000 -0.00023 -0.00023 1.37299 D8 -2.50131 0.00001 0.00000 0.00081 0.00081 -2.50050 D9 -2.03025 0.00000 0.00000 0.00007 0.00007 -2.03017 D10 0.37841 0.00001 0.00000 0.00111 0.00111 0.37952 D11 0.88950 0.00001 0.00000 0.00056 0.00056 0.89006 D12 -2.22927 0.00001 0.00000 0.00014 0.00014 -2.22913 D13 -1.52641 0.00000 0.00000 -0.00038 -0.00038 -1.52679 D14 1.63800 0.00000 0.00000 -0.00081 -0.00081 1.63719 D15 -0.41064 0.00000 0.00000 -0.00225 -0.00225 -0.41289 D16 1.67788 0.00000 0.00000 -0.00232 -0.00232 1.67555 D17 -2.51960 0.00000 0.00000 -0.00231 -0.00231 -2.52191 D18 2.75260 0.00000 0.00000 -0.00266 -0.00266 2.74994 D19 -1.44207 0.00000 0.00000 -0.00273 -0.00273 -1.44480 D20 0.64364 0.00000 0.00000 -0.00272 -0.00272 0.64093 Item Value Threshold Converged? 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 17:12:40 2018.