Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11388. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\prod_irc_opt .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------ prod_irc_opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81515 0.26187 0.36463 C 0.7094 0.37025 0.47704 H -1.41683 0.74099 1.15205 H 1.11538 0.92001 1.33958 N -0.03633 1.12143 -0.58321 H -0.11971 2.12646 -0.43093 C -1.48985 -0.95089 -0.2185 H -0.97573 -1.30693 -1.12392 H -1.50538 -1.7762 0.50294 H -2.52338 -0.72572 -0.51028 C 1.62385 -0.73073 0.00926 H 1.41714 -1.01146 -1.03595 H 2.67598 -0.42168 0.05435 H 1.50092 -1.63073 0.62535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 estimate D2E/DX2 ! ! R2 R(1,3) 1.1007 estimate D2E/DX2 ! ! R3 R(1,5) 1.4979 estimate D2E/DX2 ! ! R4 R(1,7) 1.5053 estimate D2E/DX2 ! ! R5 R(2,4) 1.1005 estimate D2E/DX2 ! ! R6 R(2,5) 1.4982 estimate D2E/DX2 ! ! R7 R(2,11) 1.5057 estimate D2E/DX2 ! ! R8 R(5,6) 1.0199 estimate D2E/DX2 ! ! R9 R(7,8) 1.1004 estimate D2E/DX2 ! ! R10 R(7,9) 1.0963 estimate D2E/DX2 ! ! R11 R(7,10) 1.0973 estimate D2E/DX2 ! ! R12 R(11,12) 1.1018 estimate D2E/DX2 ! ! R13 R(11,13) 1.0975 estimate D2E/DX2 ! ! R14 R(11,14) 1.0976 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4204 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.0911 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.1488 estimate D2E/DX2 ! ! A4 A(3,1,7) 112.5065 estimate D2E/DX2 ! ! A5 A(5,1,7) 116.7581 estimate D2E/DX2 ! ! A6 A(1,2,4) 117.3755 estimate D2E/DX2 ! ! A7 A(1,2,11) 121.9818 estimate D2E/DX2 ! ! A8 A(4,2,5) 119.1986 estimate D2E/DX2 ! ! A9 A(4,2,11) 112.6275 estimate D2E/DX2 ! ! A10 A(5,2,11) 116.6834 estimate D2E/DX2 ! ! A11 A(1,5,6) 115.371 estimate D2E/DX2 ! ! A12 A(2,5,6) 115.4111 estimate D2E/DX2 ! ! A13 A(1,7,8) 111.7153 estimate D2E/DX2 ! ! A14 A(1,7,9) 110.9734 estimate D2E/DX2 ! ! A15 A(1,7,10) 111.0909 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.729 estimate D2E/DX2 ! ! A17 A(8,7,10) 106.7183 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.429 estimate D2E/DX2 ! ! A19 A(2,11,12) 111.5352 estimate D2E/DX2 ! ! A20 A(2,11,13) 111.3174 estimate D2E/DX2 ! ! A21 A(2,11,14) 110.9266 estimate D2E/DX2 ! ! A22 A(12,11,13) 106.892 estimate D2E/DX2 ! ! A23 A(12,11,14) 107.6105 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.3738 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0754 estimate D2E/DX2 ! ! D2 D(3,1,2,11) 146.5998 estimate D2E/DX2 ! ! D3 D(7,1,2,4) -146.4722 estimate D2E/DX2 ! ! D4 D(7,1,2,11) 0.0522 estimate D2E/DX2 ! ! D5 D(3,1,5,6) -0.082 estimate D2E/DX2 ! ! D6 D(7,1,5,6) 140.4577 estimate D2E/DX2 ! ! D7 D(2,1,7,8) -42.7354 estimate D2E/DX2 ! ! D8 D(2,1,7,9) 77.5096 estimate D2E/DX2 ! ! D9 D(2,1,7,10) -161.779 estimate D2E/DX2 ! ! D10 D(3,1,7,8) 169.2466 estimate D2E/DX2 ! ! D11 D(3,1,7,9) -70.5084 estimate D2E/DX2 ! ! D12 D(3,1,7,10) 50.203 estimate D2E/DX2 ! ! D13 D(5,1,7,8) 26.1751 estimate D2E/DX2 ! ! D14 D(5,1,7,9) 146.4201 estimate D2E/DX2 ! ! D15 D(5,1,7,10) -92.8685 estimate D2E/DX2 ! ! D16 D(4,2,5,6) 0.1019 estimate D2E/DX2 ! ! D17 D(11,2,5,6) -140.6255 estimate D2E/DX2 ! ! D18 D(1,2,11,12) 53.5598 estimate D2E/DX2 ! ! D19 D(1,2,11,13) 172.8552 estimate D2E/DX2 ! ! D20 D(1,2,11,14) -66.382 estimate D2E/DX2 ! ! D21 D(4,2,11,12) -158.4901 estimate D2E/DX2 ! ! D22 D(4,2,11,13) -39.1947 estimate D2E/DX2 ! ! D23 D(4,2,11,14) 81.568 estimate D2E/DX2 ! ! D24 D(5,2,11,12) -15.2639 estimate D2E/DX2 ! ! D25 D(5,2,11,13) 104.0315 estimate D2E/DX2 ! ! D26 D(5,2,11,14) -135.2058 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815147 0.261865 0.364625 2 6 0 0.709402 0.370252 0.477040 3 1 0 -1.416834 0.740992 1.152052 4 1 0 1.115378 0.920006 1.339576 5 7 0 -0.036329 1.121432 -0.583210 6 1 0 -0.119711 2.126460 -0.430930 7 6 0 -1.489848 -0.950891 -0.218500 8 1 0 -0.975729 -1.306927 -1.123923 9 1 0 -1.505383 -1.776203 0.502940 10 1 0 -2.523383 -0.725717 -0.510283 11 6 0 1.623847 -0.730733 0.009258 12 1 0 1.417139 -1.011462 -1.035950 13 1 0 2.675977 -0.421676 0.054346 14 1 0 1.500920 -1.630732 0.625348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532526 0.000000 3 H 1.100741 2.261409 0.000000 4 H 2.260665 1.100461 2.545449 0.000000 5 N 1.497933 1.498171 2.249814 2.250357 0.000000 6 H 2.143188 2.143853 2.471413 2.472988 1.019913 7 C 1.505335 2.658175 2.178580 3.565818 2.557392 8 H 2.168564 2.866300 3.093317 3.924384 2.659280 9 H 2.156218 3.084350 2.601049 3.851998 3.425512 10 H 2.158438 3.553428 2.477709 4.401246 3.098825 11 C 2.657109 1.505722 3.566188 2.180189 2.556896 12 H 2.926785 2.167756 3.986208 3.076484 2.620454 13 H 3.570917 2.161767 4.394071 2.426396 3.185006 14 H 3.002343 2.156950 3.796812 2.676757 3.376115 6 7 8 9 10 6 H 0.000000 7 C 3.375276 0.000000 8 H 3.605711 1.100396 0.000000 9 H 4.245348 1.096292 1.774102 0.000000 10 H 3.730797 1.097285 1.763404 1.779457 0.000000 11 C 3.375990 3.129767 2.893768 3.335987 4.179649 12 H 3.546056 3.020342 2.412645 3.390302 3.985686 13 H 3.813707 4.208160 3.937886 4.418116 5.238759 14 H 4.225951 3.181031 3.049359 3.012309 4.278285 11 12 13 14 11 C 0.000000 12 H 1.101815 0.000000 13 H 1.097509 1.766711 0.000000 14 H 1.097577 1.774944 1.780061 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 -0.765829 0.359663 0.412226 2 6 0 0.766697 0.360116 0.412938 3 1 0 -1.273276 0.885127 1.235643 4 1 0 1.272172 0.884875 1.237642 5 7 0 0.000436 1.155918 -0.599021 6 1 0 -0.000628 2.165240 -0.452421 7 6 0 -1.564978 -0.805609 -0.106941 8 1 0 -1.144578 -1.202792 -1.043093 9 1 0 -1.585979 -1.623319 0.622968 10 1 0 -2.598597 -0.509338 -0.325777 11 6 0 1.564789 -0.805900 -0.107304 12 1 0 1.263190 -1.077594 -1.131617 13 1 0 2.636555 -0.572126 -0.141851 14 1 0 1.424009 -1.691117 0.526138 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4089110 4.4647144 3.3711221 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.447206276205 0.679664864356 0.778994043616 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.448846844965 0.680521327534 0.780339136786 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 H3 Shell 3 S 6 bf 9 - 9 -2.406142693153 1.672648245378 2.335027006539 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 10 - 10 2.404056651037 1.672172061076 2.338804325545 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 N5 Shell 5 SP 6 bf 11 - 14 0.000824268805 2.184368479291 -1.131985943451 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 H6 Shell 6 S 6 bf 15 - 15 -0.001187147031 4.091710188865 -0.854952572341 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.957379007486 -1.522381263646 -0.202088587155 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 H8 Shell 8 S 6 bf 20 - 20 -2.162938726178 -2.272947705424 -1.971159748828 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.997065959169 -3.067628706603 1.177238875997 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.910636876045 -0.962510073028 -0.615629275990 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.957022912853 -1.522931077906 -0.202774395992 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 2.387082697314 -2.036357154102 -2.138445566779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 4.982367365127 -1.081161265153 -0.268060140529 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 2.690987961705 -3.195748048078 0.994257517012 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 119.2091994282 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) = 0.246355027230E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0013 ********************************************************************** 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 -- -1.18875 -0.95555 -0.94486 -0.78979 -0.70837 Alpha occ. eigenvalues -- -0.66548 -0.54100 -0.53076 -0.53025 -0.49568 Alpha occ. eigenvalues -- -0.48494 -0.45468 -0.43240 -0.40731 -0.35621 Alpha virt. eigenvalues -- 0.09872 0.11064 0.14438 0.15042 0.16892 Alpha virt. eigenvalues -- 0.19728 0.20259 0.21514 0.21687 0.21725 Alpha virt. eigenvalues -- 0.22274 0.23982 0.25009 0.25483 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18875 -0.95555 -0.94486 -0.78979 -0.70837 1 1 C 1S 0.40907 0.17940 -0.27416 -0.32380 -0.37757 2 1PX 0.16367 -0.09354 0.17344 -0.14201 0.17627 3 1PY 0.08385 -0.21124 0.07667 -0.01916 -0.12708 4 1PZ -0.09629 0.01980 0.03256 -0.17057 -0.05771 5 2 C 1S 0.40887 0.16469 0.28413 -0.32312 0.37758 6 1PX -0.16376 0.08411 0.17728 0.14249 0.17582 7 1PY 0.08366 -0.20666 -0.08826 -0.01937 0.12789 8 1PZ -0.09640 0.02136 -0.03140 -0.17067 0.05804 9 3 H 1S 0.13214 0.06752 -0.13509 -0.19003 -0.29158 10 4 H 1S 0.13206 0.06036 0.13856 -0.18994 0.29174 11 5 N 1S 0.61484 -0.35719 -0.00984 0.40451 0.00003 12 1PX -0.00016 -0.00268 0.11399 0.00012 0.25187 13 1PY -0.06550 -0.15240 -0.00471 0.28415 0.00020 14 1PZ 0.23378 -0.05525 -0.00151 -0.14456 0.00048 15 6 H 1S 0.21444 -0.20143 -0.00588 0.29546 -0.00002 16 7 C 1S 0.12830 0.45637 -0.46500 0.22186 0.20681 17 1PX 0.05732 0.02548 0.00544 -0.09518 -0.09684 18 1PY 0.05935 0.00731 -0.04737 -0.10701 -0.23930 19 1PZ 0.00947 0.02397 -0.02654 -0.08585 -0.10073 20 8 H 1S 0.06055 0.20426 -0.18104 0.14603 0.16796 21 9 H 1S 0.04345 0.21508 -0.20196 0.11669 0.16364 22 10 H 1S 0.04286 0.19457 -0.21828 0.14505 0.12431 23 11 C 1S 0.12817 0.43048 0.48859 0.22281 -0.20739 24 1PX -0.05735 -0.02591 0.00337 0.09486 -0.09594 25 1PY 0.05937 0.00481 0.04754 -0.10683 0.23925 26 1PZ 0.00950 0.02294 0.02754 -0.08562 0.10027 27 12 H 1S 0.05995 0.18981 0.19493 0.14837 -0.16345 28 13 H 1S 0.04121 0.18413 0.22937 0.14245 -0.12408 29 14 H 1S 0.04537 0.20540 0.20861 0.11741 -0.16878 6 7 8 9 10 O O O O O Eigenvalues -- -0.66548 -0.54100 -0.53076 -0.53025 -0.49568 1 1 C 1S 0.07278 0.00204 0.07849 0.01445 0.06828 2 1PX -0.23356 -0.19743 -0.26572 0.06102 0.01834 3 1PY 0.11383 0.18827 -0.32395 0.08071 -0.17345 4 1PZ 0.34072 -0.14470 -0.12891 -0.29102 -0.12425 5 2 C 1S 0.07338 -0.00095 0.07964 -0.01255 -0.07323 6 1PX 0.23366 0.20172 0.26565 0.04566 0.00445 7 1PY 0.11403 0.18341 -0.32258 -0.10065 0.16345 8 1PZ 0.34148 -0.11932 -0.13114 0.30292 0.11408 9 3 H 1S 0.30246 0.05724 -0.04554 -0.14296 -0.10565 10 4 H 1S 0.30339 0.06930 -0.04597 0.13822 0.08869 11 5 N 1S -0.06152 0.00111 0.13425 -0.00183 0.00838 12 1PX -0.00056 -0.01581 0.00203 -0.39332 -0.06003 13 1PY 0.47186 -0.21773 0.08313 0.01346 -0.01189 14 1PZ -0.01640 0.05863 -0.28202 -0.00254 -0.00087 15 6 H 1S 0.29163 -0.15970 0.10223 0.00969 -0.00696 16 7 C 1S 0.02108 0.00858 -0.01296 0.01010 0.03230 17 1PX -0.14278 -0.30318 0.20706 0.04604 0.49405 18 1PY 0.01176 0.30453 0.35824 0.15636 -0.12275 19 1PZ 0.14186 -0.20581 0.16407 -0.39632 0.08027 20 8 H 1S -0.10459 -0.03271 -0.13714 0.20200 0.12237 21 9 H 1S 0.06738 -0.24876 -0.12325 -0.25995 0.11435 22 10 H 1S 0.08036 0.28732 -0.09975 0.06083 -0.36195 23 11 C 1S 0.02198 0.00805 -0.01310 -0.01138 -0.03204 24 1PX 0.14385 0.31847 -0.20909 0.01241 0.51913 25 1PY 0.01125 0.29385 0.35894 -0.17615 0.11027 26 1PZ 0.14138 -0.17298 0.16011 0.40282 -0.01764 27 12 H 1S -0.10003 0.00355 -0.12991 -0.22795 -0.11726 28 13 H 1S 0.09890 0.26746 -0.10154 -0.03282 0.37545 29 14 H 1S 0.04614 -0.26362 -0.12882 0.25252 -0.13446 11 12 13 14 15 O O O O O Eigenvalues -- -0.48494 -0.45468 -0.43240 -0.40731 -0.35621 1 1 C 1S -0.04520 -0.02006 0.00329 0.05320 -0.00693 2 1PX 0.05405 -0.07541 -0.07830 0.39061 -0.15919 3 1PY 0.00430 -0.38210 -0.10113 -0.26666 0.11868 4 1PZ -0.09516 -0.13434 0.30423 0.07952 -0.27308 5 2 C 1S -0.03509 0.01960 -0.00297 0.05346 -0.00680 6 1PX -0.05145 -0.07540 -0.08790 -0.38912 0.15992 7 1PY -0.02376 0.38403 0.09390 -0.26889 0.11979 8 1PZ -0.09699 0.13414 -0.30494 0.08296 -0.27196 9 3 H 1S -0.10334 -0.22297 0.18573 -0.20216 -0.10101 10 4 H 1S -0.10839 0.22300 -0.19336 -0.19871 -0.10006 11 5 N 1S 0.11769 0.00040 -0.00110 -0.19280 -0.32527 12 1PX -0.00736 0.25502 0.54108 -0.00475 -0.00142 13 1PY -0.21628 -0.00096 0.00305 0.32614 0.21535 14 1PZ 0.02036 0.00026 0.00359 0.13134 0.71235 15 6 H 1S -0.13923 -0.00091 0.00180 0.23907 0.14669 16 7 C 1S 0.00212 0.04769 0.00572 0.01556 0.04764 17 1PX -0.28700 0.02119 0.11067 -0.17639 0.11839 18 1PY -0.03070 0.41100 0.06306 0.16441 0.05241 19 1PZ 0.42665 0.14797 -0.31072 -0.04615 0.08910 20 8 H 1S -0.34541 -0.17043 0.21504 -0.07211 -0.02587 21 9 H 1S 0.23472 -0.13769 -0.20423 -0.12213 0.04665 22 10 H 1S 0.12985 0.07178 -0.01577 0.19314 -0.07741 23 11 C 1S 0.00674 -0.04745 -0.00613 0.01640 0.04820 24 1PX 0.21593 0.02243 0.11796 0.17092 -0.11670 25 1PY -0.05014 -0.41096 -0.06160 0.16563 0.05373 26 1PZ 0.43740 -0.14928 0.32299 -0.05777 0.08559 27 12 H 1S -0.33586 0.14671 -0.24136 -0.02902 -0.03851 28 13 H 1S 0.13938 -0.07129 0.06898 0.18075 -0.06823 29 14 H 1S 0.19965 0.16312 0.17543 -0.15390 0.05051 16 17 18 19 20 V V V V V Eigenvalues -- 0.09872 0.11064 0.14438 0.15042 0.16892 1 1 C 1S -0.09353 -0.19320 0.21342 -0.14469 0.41102 2 1PX -0.37030 -0.10608 0.50057 0.16579 -0.00265 3 1PY 0.34174 -0.24907 0.25350 0.36356 -0.21756 4 1PZ -0.34538 0.33282 -0.08929 0.18899 -0.20751 5 2 C 1S 0.09261 -0.19408 -0.21371 -0.14468 -0.40954 6 1PX -0.37058 0.10691 0.49984 -0.17065 -0.00169 7 1PY -0.34329 -0.24892 -0.25036 0.36546 0.21610 8 1PZ 0.34511 0.33196 0.09126 0.18930 0.20728 9 3 H 1S -0.00207 -0.00953 0.00741 -0.15908 -0.07921 10 4 H 1S 0.00272 -0.00860 -0.00950 -0.15803 0.07865 11 5 N 1S 0.00006 0.36478 0.00003 0.02586 -0.00019 12 1PX 0.45152 -0.00081 0.37594 -0.00090 0.24089 13 1PY 0.00024 -0.09460 0.00067 0.07719 -0.00010 14 1PZ 0.00130 0.53945 -0.00034 -0.11248 0.00049 15 6 H 1S 0.00017 -0.31450 -0.00065 -0.15080 0.00055 16 7 C 1S 0.01610 0.03090 0.06530 0.16387 -0.15091 17 1PX 0.00727 0.02202 0.13759 0.22562 -0.20575 18 1PY 0.02918 0.02432 0.15453 0.35043 -0.32747 19 1PZ 0.00285 0.02374 0.05121 0.15886 -0.15971 20 8 H 1S -0.00512 0.04617 -0.02802 0.07482 -0.09288 21 9 H 1S 0.07841 -0.08983 0.05755 0.04549 -0.02325 22 10 H 1S -0.09042 0.00789 0.09345 0.02854 -0.00904 23 11 C 1S -0.01630 0.03100 -0.06383 0.16483 0.15034 24 1PX 0.00690 -0.02224 0.13575 -0.22387 -0.19984 25 1PY -0.02974 0.02542 -0.15239 0.35493 0.32832 26 1PZ -0.00092 0.02092 -0.05073 0.16023 0.15998 27 12 H 1S 0.02502 0.05414 0.02339 0.07332 0.09265 28 13 H 1S 0.07956 -0.00743 -0.10199 0.02460 -0.00220 29 14 H 1S -0.08743 -0.08290 -0.04335 0.05239 0.03420 21 22 23 24 25 V V V V V Eigenvalues -- 0.19728 0.20259 0.21514 0.21687 0.21725 1 1 C 1S -0.31742 -0.23740 -0.03139 0.05556 0.10047 2 1PX 0.20430 0.11850 0.01051 -0.11048 -0.02719 3 1PY -0.07935 -0.20726 -0.04074 0.08110 -0.00676 4 1PZ -0.15076 -0.29403 0.04232 0.00612 0.05425 5 2 C 1S -0.33325 0.21145 -0.04743 0.06798 0.09879 6 1PX -0.20571 0.10140 -0.03970 -0.02115 0.12035 7 1PY -0.08808 0.19694 -0.06646 -0.03565 0.07900 8 1PZ -0.16444 0.28557 0.00126 0.05062 0.04990 9 3 H 1S 0.44719 0.50966 0.01795 -0.10946 -0.09786 10 4 H 1S 0.47268 -0.47440 0.07705 -0.04738 -0.16575 11 5 N 1S -0.03635 -0.00051 0.03529 0.03075 0.04889 12 1PX 0.00200 -0.01759 -0.00250 0.02639 -0.01292 13 1PY -0.09104 -0.00425 0.02120 0.07961 0.12212 14 1PZ 0.05378 0.00410 0.04553 -0.00902 -0.01050 15 6 H 1S 0.11756 0.00435 -0.05032 -0.10409 -0.16078 16 7 C 1S 0.03489 0.00273 -0.01900 0.00364 -0.04070 17 1PX 0.19991 0.09845 -0.12608 0.37572 0.11078 18 1PY 0.06025 -0.04101 0.27068 -0.32002 0.03832 19 1PZ -0.00078 -0.10978 -0.34867 0.07630 -0.34184 20 8 H 1S -0.12314 -0.19224 -0.14084 -0.19901 -0.30375 21 9 H 1S 0.01518 0.04732 0.44572 -0.28568 0.29113 22 10 H 1S 0.16257 0.08728 -0.25569 0.46389 0.06021 23 11 C 1S 0.03670 0.00241 -0.01171 -0.03407 -0.01187 24 1PX -0.21804 0.10457 0.17184 0.05088 -0.40092 25 1PY 0.05470 0.06528 0.27361 0.16589 -0.26315 26 1PZ -0.01143 0.09323 -0.31365 -0.34208 -0.10069 27 12 H 1S -0.12306 0.17306 -0.17766 -0.25090 -0.26174 28 13 H 1S 0.19102 -0.12451 -0.23275 -0.06885 0.46141 29 14 H 1S -0.01751 0.00967 0.43706 0.36641 -0.19531 26 27 28 29 V V V V Eigenvalues -- 0.22274 0.23982 0.25009 0.25483 1 1 C 1S -0.02667 -0.02305 -0.04585 -0.01084 2 1PX 0.12632 -0.09939 -0.00281 0.03437 3 1PY -0.05447 -0.01370 0.06180 0.08636 4 1PZ -0.14671 0.17198 0.12315 0.07412 5 2 C 1S 0.02187 -0.02217 -0.04667 0.01062 6 1PX 0.12067 0.09954 0.00279 0.03396 7 1PY 0.04638 -0.01525 0.06348 -0.08414 8 1PZ 0.14667 0.17262 0.12621 -0.07346 9 3 H 1S 0.17179 -0.12741 -0.06028 -0.03858 10 4 H 1S -0.16450 -0.12826 -0.06169 0.03813 11 5 N 1S 0.00194 -0.09615 -0.05544 -0.00003 12 1PX 0.04938 0.00050 0.00131 -0.01652 13 1PY 0.00212 -0.52110 -0.31374 0.00078 14 1PZ 0.00164 0.06460 0.00187 0.00014 15 6 H 1S -0.00323 0.56941 0.32857 -0.00087 16 7 C 1S 0.08222 -0.21416 0.39062 0.44365 17 1PX -0.30488 0.09706 -0.02370 -0.03732 18 1PY 0.01492 0.07525 -0.08300 -0.10256 19 1PZ 0.28866 -0.00382 -0.09131 -0.12543 20 8 H 1S 0.33842 0.10363 -0.30192 -0.38448 21 9 H 1S -0.23888 0.16849 -0.21489 -0.23724 22 10 H 1S -0.28566 0.18681 -0.23219 -0.26537 23 11 C 1S -0.09013 -0.22081 0.40009 -0.43042 24 1PX -0.25865 -0.09482 0.01887 -0.04330 25 1PY 0.03638 0.08116 -0.08512 0.09469 26 1PZ -0.31800 -0.00639 -0.10064 0.12083 27 12 H 1S -0.32731 0.10947 -0.31944 0.37256 28 13 H 1S 0.28948 0.19337 -0.22388 0.25164 29 14 H 1S 0.23718 0.16967 -0.22420 0.23869 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08751 2 1PX -0.06675 0.95541 3 1PY -0.01147 -0.06985 1.01088 4 1PZ 0.09615 0.04199 0.03750 0.99496 5 2 C 1S 0.18289 0.38368 -0.09771 0.08000 1.08754 6 1PX -0.38411 -0.64590 0.19734 -0.19048 0.06704 7 1PY -0.09815 -0.19792 0.14628 -0.06216 -0.01134 8 1PZ 0.07965 0.18938 -0.06159 0.12388 0.09609 9 3 H 1S 0.56761 -0.35845 0.40359 0.59327 -0.01060 10 4 H 1S -0.01043 -0.02618 0.01749 -0.02074 0.56789 11 5 N 1S 0.10483 0.07260 0.15977 -0.22525 0.10490 12 1PX -0.27975 -0.04327 -0.39768 0.48787 0.27963 13 1PY -0.15892 -0.09010 -0.10495 0.24508 -0.15854 14 1PZ 0.22118 0.13901 0.36697 -0.32173 0.22156 15 6 H 1S 0.00829 0.02021 -0.04070 0.04996 0.00816 16 7 C 1S 0.22854 -0.20959 -0.33138 -0.16844 0.00252 17 1PX 0.27252 -0.11816 -0.33569 -0.15498 -0.01433 18 1PY 0.37757 -0.31731 -0.38476 -0.25177 0.01949 19 1PZ 0.15494 -0.13129 -0.22784 -0.00305 -0.00293 20 8 H 1S 0.01851 0.00693 0.00679 -0.01396 -0.00483 21 9 H 1S -0.00881 0.00106 -0.01596 0.02402 -0.01407 22 10 H 1S -0.00680 -0.01808 0.00892 -0.00733 0.03757 23 11 C 1S 0.00253 -0.00823 0.02477 -0.01326 0.22855 24 1PX 0.01379 0.03737 -0.02535 0.02806 -0.27151 25 1PY 0.01939 -0.00128 0.02296 -0.01464 0.37815 26 1PZ -0.00388 -0.01943 0.01203 -0.00898 0.15527 27 12 H 1S 0.00040 0.00316 0.00238 -0.00291 0.01869 28 13 H 1S 0.03623 0.06426 -0.02703 0.02260 -0.01014 29 14 H 1S -0.01830 -0.03398 0.00897 -0.00736 -0.00572 6 7 8 9 10 6 1PX 0.95508 7 1PY 0.06975 1.01058 8 1PZ -0.04194 0.03767 0.99458 9 3 H 1S 0.02637 0.01747 -0.02060 0.87159 10 4 H 1S 0.35736 0.40311 0.59405 -0.00325 0.87153 11 5 N 1S -0.07270 0.15971 -0.22507 0.03136 0.03117 12 1PX -0.04298 0.39775 -0.48733 0.03568 -0.03569 13 1PY 0.09007 -0.10426 0.24412 -0.02223 -0.02216 14 1PZ -0.13866 0.36782 -0.32265 -0.06723 -0.06734 15 6 H 1S -0.02001 -0.04070 0.04986 -0.03014 -0.02998 16 7 C 1S 0.00818 0.02472 -0.01297 -0.01405 0.02309 17 1PX 0.03787 0.02581 -0.02771 -0.00934 0.02732 18 1PY 0.00113 0.02298 -0.01476 -0.03031 0.03206 19 1PZ 0.01941 0.01214 -0.01003 -0.02098 0.01320 20 8 H 1S 0.00690 0.00541 -0.00705 0.06256 0.00471 21 9 H 1S 0.02654 0.00630 -0.00458 0.00597 0.00468 22 10 H 1S -0.06734 -0.02745 0.02326 -0.00853 -0.00918 23 11 C 1S 0.20966 -0.33137 -0.16860 0.02282 -0.01402 24 1PX -0.11739 0.33328 0.15331 -0.02673 0.00982 25 1PY 0.31756 -0.38585 -0.25283 0.03232 -0.03015 26 1PZ 0.13240 -0.22836 -0.00387 0.01415 -0.02121 27 12 H 1S -0.00484 0.00917 -0.01741 0.00327 0.05978 28 13 H 1S 0.01808 0.00659 -0.00251 -0.00893 -0.01276 29 14 H 1S -0.00367 -0.01610 0.02281 0.00602 0.01345 11 12 13 14 15 11 5 N 1S 1.69609 12 1PX 0.00065 1.18576 13 1PY -0.09493 -0.00025 1.17020 14 1PZ -0.37284 -0.00035 0.19982 1.37396 15 6 H 1S 0.41741 -0.00108 0.84281 0.21726 0.78620 16 7 C 1S -0.02161 0.01377 0.01784 0.02665 0.03514 17 1PX -0.02101 0.00346 0.01245 0.01410 0.03860 18 1PY -0.02964 0.02873 0.01740 0.00774 0.04944 19 1PZ 0.01558 -0.01468 0.00261 0.03717 0.00109 20 8 H 1S -0.00974 0.02089 0.00272 -0.02848 0.01092 21 9 H 1S 0.03144 -0.06036 -0.02334 0.04524 -0.02032 22 10 H 1S -0.00042 0.01388 0.00025 -0.00933 0.00249 23 11 C 1S -0.02211 -0.01414 0.01805 0.02718 0.03544 24 1PX 0.02077 0.00407 -0.01196 -0.01361 -0.03795 25 1PY -0.03046 -0.02849 0.01794 0.00790 0.05042 26 1PZ 0.01765 0.01510 0.00175 0.03624 -0.00048 27 12 H 1S -0.01154 -0.02707 0.00383 -0.03607 0.01303 28 13 H 1S 0.00472 -0.00470 -0.00383 -0.00178 -0.00141 29 14 H 1S 0.02912 0.05813 -0.02118 0.04398 -0.01885 16 17 18 19 20 16 7 C 1S 1.07920 17 1PX -0.02527 1.12795 18 1PY -0.03894 -0.06977 1.07777 19 1PZ -0.01597 -0.03710 -0.02713 1.16470 20 8 H 1S 0.49520 0.34542 -0.29001 -0.71681 0.82951 21 9 H 1S 0.50482 -0.00220 -0.61207 0.58036 0.02640 22 10 H 1S 0.50197 -0.79119 0.25581 -0.15253 0.03078 23 11 C 1S -0.01586 -0.01120 -0.00262 0.00575 -0.00007 24 1PX 0.01025 0.00117 0.00610 -0.00382 -0.00948 25 1PY -0.00309 -0.00642 -0.01716 -0.00551 -0.00155 26 1PZ 0.00476 0.00465 -0.00669 -0.01503 -0.00298 27 12 H 1S -0.00216 0.00454 -0.00067 -0.00063 0.02256 28 13 H 1S 0.00590 0.00133 -0.00139 -0.00496 0.00052 29 14 H 1S 0.00301 0.00940 0.00312 0.00389 0.00501 21 22 23 24 25 21 9 H 1S 0.84888 22 10 H 1S 0.02143 0.84612 23 11 C 1S 0.00308 0.00486 1.07985 24 1PX -0.00763 0.00042 0.02542 1.12306 25 1PY 0.00438 -0.00190 -0.03856 0.06695 1.07696 26 1PZ 0.00120 -0.00262 -0.01699 0.03633 -0.02999 27 12 H 1S 0.00175 0.00153 0.49480 -0.25181 -0.19234 28 13 H 1S -0.00264 0.00377 0.50333 0.81936 0.20821 29 14 H 1S 0.00674 -0.00301 0.50356 -0.12335 -0.66489 26 27 28 29 26 1PZ 1.17094 27 12 H 1S -0.78498 0.82772 28 13 H 1S -0.00897 0.02943 0.84832 29 14 H 1S 0.50471 0.02765 0.02122 0.84717 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08751 2 1PX 0.00000 0.95541 3 1PY 0.00000 0.00000 1.01088 4 1PZ 0.00000 0.00000 0.00000 0.99496 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08754 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 1PX 0.95508 7 1PY 0.00000 1.01058 8 1PZ 0.00000 0.00000 0.99458 9 3 H 1S 0.00000 0.00000 0.00000 0.87159 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87153 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 5 N 1S 1.69609 12 1PX 0.00000 1.18576 13 1PY 0.00000 0.00000 1.17020 14 1PZ 0.00000 0.00000 0.00000 1.37396 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.78620 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 7 C 1S 1.07920 17 1PX 0.00000 1.12795 18 1PY 0.00000 0.00000 1.07777 19 1PZ 0.00000 0.00000 0.00000 1.16470 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.82951 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 0.84888 22 10 H 1S 0.00000 0.84612 23 11 C 1S 0.00000 0.00000 1.07985 24 1PX 0.00000 0.00000 0.00000 1.12306 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07696 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 1.17094 27 12 H 1S 0.00000 0.82772 28 13 H 1S 0.00000 0.00000 0.84832 29 14 H 1S 0.00000 0.00000 0.00000 0.84717 Gross orbital populations: 1 1 1 C 1S 1.08751 2 1PX 0.95541 3 1PY 1.01088 4 1PZ 0.99496 5 2 C 1S 1.08754 6 1PX 0.95508 7 1PY 1.01058 8 1PZ 0.99458 9 3 H 1S 0.87159 10 4 H 1S 0.87153 11 5 N 1S 1.69609 12 1PX 1.18576 13 1PY 1.17020 14 1PZ 1.37396 15 6 H 1S 0.78620 16 7 C 1S 1.07920 17 1PX 1.12795 18 1PY 1.07777 19 1PZ 1.16470 20 8 H 1S 0.82951 21 9 H 1S 0.84888 22 10 H 1S 0.84612 23 11 C 1S 1.07985 24 1PX 1.12306 25 1PY 1.07696 26 1PZ 1.17094 27 12 H 1S 0.82772 28 13 H 1S 0.84832 29 14 H 1S 0.84717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.048763 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.047774 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871589 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871526 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.426005 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786200 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.449614 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848879 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846117 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.450810 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827718 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 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 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 0.848324 0.000000 14 H 0.000000 0.847166 Mulliken charges: 1 1 C -0.048763 2 C -0.047774 3 H 0.128411 4 H 0.128474 5 N -0.426005 6 H 0.213800 7 C -0.449614 8 H 0.170485 9 H 0.151121 10 H 0.153883 11 C -0.450810 12 H 0.172282 13 H 0.151676 14 H 0.152834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.079648 2 C 0.080700 5 N -0.212205 7 C 0.025875 11 C 0.025982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0085 Y= -0.1251 Z= 1.8782 Tot= 1.8824 N-N= 1.192091994282D+02 E-N=-2.008639207977D+02 KE=-1.853315083461D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188751 -1.071660 2 O -0.955554 -0.942036 3 O -0.944859 -0.964670 4 O -0.789793 -0.764321 5 O -0.708374 -0.711926 6 O -0.665477 -0.640130 7 O -0.540998 -0.532771 8 O -0.530760 -0.482924 9 O -0.530245 -0.518925 10 O -0.495680 -0.496018 11 O -0.484943 -0.498785 12 O -0.454675 -0.430160 13 O -0.432401 -0.432069 14 O -0.407309 -0.407865 15 O -0.356211 -0.372316 16 V 0.098725 -0.196907 17 V 0.110638 -0.195646 18 V 0.144375 -0.157255 19 V 0.150421 -0.176359 20 V 0.168915 -0.191593 21 V 0.197281 -0.234098 22 V 0.202589 -0.228728 23 V 0.215138 -0.217402 24 V 0.216870 -0.215877 25 V 0.217245 -0.216276 26 V 0.222739 -0.211820 27 V 0.239818 -0.186673 28 V 0.250086 -0.217121 29 V 0.254831 -0.229777 Total kinetic energy from orbitals=-1.853315083461D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008906 -0.000002405 -0.000009536 2 6 0.000040149 -0.000075846 0.000002609 3 1 -0.000001305 -0.000001189 -0.000002139 4 1 -0.000003646 -0.000001073 -0.000000018 5 7 0.000021765 0.000007170 0.000021341 6 1 0.000001507 -0.000000421 0.000004073 7 6 -0.000015927 0.000000951 -0.000054886 8 1 -0.000021313 0.000019841 0.000008222 9 1 0.000008457 0.000014122 -0.000028629 10 1 0.000016253 -0.000008753 0.000012853 11 6 0.000228707 -0.000276223 -0.000071279 12 1 0.000090212 0.000047730 0.000504807 13 1 -0.000505082 -0.000168971 -0.000102036 14 1 0.000149130 0.000445066 -0.000285382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505082 RMS 0.000155005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000541840 RMS 0.000118687 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00690 0.00695 0.01858 0.02133 0.02523 Eigenvalues --- 0.03491 0.05052 0.05679 0.05688 0.05700 Eigenvalues --- 0.05715 0.11077 0.12021 0.15623 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18219 0.25855 0.26987 0.31784 Eigenvalues --- 0.31824 0.31836 0.33482 0.33600 0.33631 Eigenvalues --- 0.33638 0.33951 0.33959 0.33984 0.34095 Eigenvalues --- 0.44352 RFO step: Lambda=-5.86842504D-06 EMin= 6.90261239D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00325783 RMS(Int)= 0.00000987 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89605 0.00004 0.00000 0.00018 0.00018 2.89624 R2 2.08010 0.00000 0.00000 0.00000 0.00000 2.08010 R3 2.83068 -0.00003 0.00000 -0.00008 -0.00008 2.83060 R4 2.84467 0.00001 0.00000 0.00003 0.00003 2.84470 R5 2.07957 0.00000 0.00000 -0.00001 -0.00001 2.07956 R6 2.83113 -0.00001 0.00000 -0.00008 -0.00008 2.83105 R7 2.84540 -0.00007 0.00000 -0.00023 -0.00023 2.84518 R8 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 R9 2.07945 -0.00002 0.00000 -0.00007 -0.00007 2.07938 R10 2.07169 -0.00003 0.00000 -0.00009 -0.00009 2.07161 R11 2.07357 -0.00002 0.00000 -0.00006 -0.00006 2.07351 R12 2.08213 -0.00051 0.00000 -0.00152 -0.00152 2.08061 R13 2.07399 -0.00054 0.00000 -0.00158 -0.00158 2.07241 R14 2.07412 -0.00054 0.00000 -0.00160 -0.00160 2.07252 A1 2.04937 -0.00002 0.00000 -0.00008 -0.00008 2.04929 A2 2.13089 0.00003 0.00000 0.00049 0.00049 2.13138 A3 2.07954 0.00000 0.00000 0.00022 0.00022 2.07976 A4 1.96361 0.00001 0.00000 0.00010 0.00010 1.96371 A5 2.03781 -0.00002 0.00000 -0.00080 -0.00080 2.03701 A6 2.04859 0.00004 0.00000 0.00055 0.00055 2.04914 A7 2.12898 -0.00001 0.00000 -0.00022 -0.00022 2.12877 A8 2.08041 -0.00001 0.00000 -0.00073 -0.00073 2.07968 A9 1.96572 -0.00002 0.00000 -0.00010 -0.00010 1.96562 A10 2.03651 0.00003 0.00000 0.00051 0.00051 2.03702 A11 2.01360 0.00001 0.00000 0.00004 0.00004 2.01364 A12 2.01430 -0.00003 0.00000 -0.00009 -0.00009 2.01421 A13 1.94980 0.00000 0.00000 -0.00004 -0.00004 1.94976 A14 1.93685 0.00001 0.00000 0.00010 0.00010 1.93695 A15 1.93890 0.00000 0.00000 0.00000 0.00000 1.93890 A16 1.88023 0.00000 0.00000 0.00001 0.00001 1.88024 A17 1.86259 0.00000 0.00000 -0.00007 -0.00007 1.86252 A18 1.89244 0.00000 0.00000 0.00000 0.00000 1.89244 A19 1.94666 0.00006 0.00000 0.00037 0.00037 1.94702 A20 1.94286 0.00004 0.00000 0.00024 0.00024 1.94309 A21 1.93604 0.00005 0.00000 0.00031 0.00031 1.93635 A22 1.86562 -0.00005 0.00000 -0.00033 -0.00033 1.86529 A23 1.87816 -0.00005 0.00000 -0.00029 -0.00029 1.87787 A24 1.89148 -0.00005 0.00000 -0.00036 -0.00036 1.89112 D1 0.00132 -0.00003 0.00000 -0.00143 -0.00143 -0.00011 D2 2.55865 -0.00003 0.00000 -0.00100 -0.00100 2.55765 D3 -2.55642 -0.00007 0.00000 -0.00241 -0.00241 -2.55883 D4 0.00091 -0.00007 0.00000 -0.00199 -0.00199 -0.00108 D5 -0.00143 0.00000 0.00000 -0.00014 -0.00014 -0.00157 D6 2.45145 -0.00001 0.00000 -0.00083 -0.00083 2.45062 D7 -0.74587 0.00000 0.00000 -0.00094 -0.00093 -0.74681 D8 1.35280 0.00000 0.00000 -0.00088 -0.00088 1.35192 D9 -2.82358 0.00000 0.00000 -0.00082 -0.00082 -2.82440 D10 2.95391 -0.00003 0.00000 -0.00181 -0.00181 2.95210 D11 -1.23060 -0.00002 0.00000 -0.00176 -0.00176 -1.23236 D12 0.87621 -0.00002 0.00000 -0.00170 -0.00170 0.87451 D13 0.45684 -0.00001 0.00000 -0.00124 -0.00124 0.45560 D14 2.55551 -0.00001 0.00000 -0.00119 -0.00119 2.55432 D15 -1.62086 0.00000 0.00000 -0.00113 -0.00113 -1.62199 D16 0.00178 -0.00001 0.00000 -0.00087 -0.00087 0.00091 D17 -2.45438 0.00000 0.00000 -0.00038 -0.00038 -2.45476 D18 0.93480 -0.00005 0.00000 -0.00664 -0.00664 0.92815 D19 3.01689 -0.00005 0.00000 -0.00666 -0.00666 3.01023 D20 -1.15858 -0.00006 0.00000 -0.00674 -0.00674 -1.16532 D21 -2.76617 -0.00004 0.00000 -0.00603 -0.00603 -2.77221 D22 -0.68408 -0.00004 0.00000 -0.00605 -0.00605 -0.69013 D23 1.42363 -0.00004 0.00000 -0.00613 -0.00613 1.41750 D24 -0.26641 -0.00004 0.00000 -0.00676 -0.00676 -0.27316 D25 1.81569 -0.00004 0.00000 -0.00677 -0.00677 1.80892 D26 -2.35979 -0.00004 0.00000 -0.00685 -0.00685 -2.36664 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.010437 0.001800 NO RMS Displacement 0.003258 0.001200 NO Predicted change in Energy=-2.934294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815048 0.261413 0.364895 2 6 0 0.709564 0.370060 0.477520 3 1 0 -1.416829 0.740008 1.152571 4 1 0 1.115879 0.920495 1.339458 5 7 0 -0.036233 1.121335 -0.582553 6 1 0 -0.119706 2.126312 -0.429989 7 6 0 -1.490057 -0.950340 -0.219992 8 1 0 -0.976697 -1.304444 -1.126559 9 1 0 -1.504854 -1.777081 0.499754 10 1 0 -2.523841 -0.724770 -0.510465 11 6 0 1.623901 -0.731102 0.010325 12 1 0 1.413213 -1.016985 -1.031841 13 1 0 2.674882 -0.420220 0.048860 14 1 0 1.506125 -1.628015 0.630405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532622 0.000000 3 H 1.100739 2.261439 0.000000 4 H 2.261115 1.100458 2.545999 0.000000 5 N 1.497890 1.498126 2.249914 2.249850 0.000000 6 H 2.143173 2.143755 2.471612 2.472167 1.019913 7 C 1.505349 2.658630 2.178662 3.566905 2.556734 8 H 2.168519 2.867143 3.093208 3.925616 2.657972 9 H 2.156265 3.084535 2.601857 3.853603 3.424770 10 H 2.158422 3.553826 2.477245 4.401894 3.098627 11 C 2.656930 1.505602 3.565800 2.180012 2.557161 12 H 2.924093 2.167298 3.983443 3.076571 2.622053 13 H 3.569890 2.161195 4.393906 2.427684 3.182015 14 H 3.004710 2.156429 3.797874 2.673939 3.377730 6 7 8 9 10 6 H 0.000000 7 C 3.374574 0.000000 8 H 3.604127 1.100359 0.000000 9 H 4.244943 1.096246 1.774043 0.000000 10 H 3.730283 1.097253 1.763306 1.779393 0.000000 11 C 3.376219 3.130151 2.895572 3.335074 4.180314 12 H 3.548575 3.015380 2.408999 3.382106 3.982162 13 H 3.811016 4.207140 3.936686 4.417530 5.237587 14 H 4.226433 3.187402 3.058762 3.017496 4.284631 11 12 13 14 11 C 0.000000 12 H 1.101012 0.000000 13 H 1.096674 1.765177 0.000000 14 H 1.096733 1.773429 1.778470 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 -0.765564 0.359229 0.412791 2 6 0 0.767058 0.360463 0.412465 3 1 0 -1.272638 0.884418 1.236611 4 1 0 1.273360 0.886468 1.235862 5 7 0 -0.000340 1.155585 -0.599101 6 1 0 -0.001705 2.164939 -0.452726 7 6 0 -1.565100 -0.805572 -0.106880 8 1 0 -1.146025 -1.201116 -1.044276 9 1 0 -1.584721 -1.624405 0.621738 10 1 0 -2.599120 -0.509345 -0.323712 11 6 0 1.565052 -0.805711 -0.107230 12 1 0 1.258621 -1.082871 -1.127774 13 1 0 2.635212 -0.569729 -0.149237 14 1 0 1.430722 -1.687911 0.530345 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4111449 4.4640097 3.3710746 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 119.2136365977 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\prod_irc_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000160 -0.000262 -0.000127 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) = 0.246310943388E-01 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 1.0013 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 -0.000007869 0.000054233 -0.000013644 2 6 -0.000068273 -0.000013777 0.000024473 3 1 0.000004346 -0.000006075 -0.000004203 4 1 -0.000033007 -0.000040967 0.000056811 5 7 0.000032735 0.000049926 -0.000036611 6 1 0.000013017 0.000004892 -0.000001971 7 6 0.000007769 -0.000021209 0.000004939 8 1 -0.000007043 0.000007240 -0.000009442 9 1 0.000008806 -0.000004655 -0.000012720 10 1 0.000001760 -0.000000095 0.000013648 11 6 0.000063085 -0.000085900 -0.000031161 12 1 -0.000011566 -0.000032401 0.000085864 13 1 -0.000062811 0.000003365 -0.000072844 14 1 0.000059050 0.000085423 -0.000003137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085900 RMS 0.000038399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077974 RMS 0.000025157 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.41D-06 DEPred=-2.93D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1719D-02 Trust test= 1.50D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00257 0.00695 0.01876 0.02186 0.02571 Eigenvalues --- 0.03517 0.05052 0.05678 0.05685 0.05695 Eigenvalues --- 0.05715 0.11075 0.12027 0.15627 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16183 0.18219 0.25849 0.27027 0.31642 Eigenvalues --- 0.31823 0.31830 0.33593 0.33612 0.33631 Eigenvalues --- 0.33641 0.33949 0.33984 0.34095 0.42329 Eigenvalues --- 0.44357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.14796738D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01176 -1.01176 Iteration 1 RMS(Cart)= 0.00751516 RMS(Int)= 0.00005544 Iteration 2 RMS(Cart)= 0.00005743 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89624 -0.00002 0.00019 -0.00028 -0.00009 2.89615 R2 2.08010 -0.00001 0.00000 -0.00005 -0.00005 2.08004 R3 2.83060 0.00002 -0.00008 0.00024 0.00016 2.83076 R4 2.84470 0.00001 0.00003 0.00007 0.00009 2.84479 R5 2.07956 0.00001 -0.00001 0.00007 0.00007 2.07963 R6 2.83105 0.00003 -0.00009 0.00016 0.00007 2.83112 R7 2.84518 0.00006 -0.00023 0.00042 0.00019 2.84537 R8 1.92736 0.00000 0.00000 0.00002 0.00002 1.92737 R9 2.07938 0.00000 -0.00007 0.00003 -0.00004 2.07934 R10 2.07161 0.00000 -0.00009 -0.00001 -0.00010 2.07151 R11 2.07351 -0.00001 -0.00006 -0.00002 -0.00008 2.07343 R12 2.08061 -0.00007 -0.00153 -0.00004 -0.00158 2.07903 R13 2.07241 -0.00006 -0.00160 0.00003 -0.00157 2.07085 R14 2.07252 -0.00008 -0.00161 -0.00006 -0.00168 2.07085 A1 2.04929 0.00000 -0.00009 -0.00018 -0.00027 2.04902 A2 2.13138 -0.00001 0.00049 -0.00027 0.00022 2.13160 A3 2.07976 0.00001 0.00022 0.00032 0.00054 2.08030 A4 1.96371 0.00001 0.00010 0.00006 0.00017 1.96388 A5 2.03701 -0.00002 -0.00081 0.00006 -0.00076 2.03625 A6 2.04914 -0.00001 0.00056 -0.00042 0.00013 2.04927 A7 2.12877 0.00001 -0.00022 0.00013 -0.00009 2.12867 A8 2.07968 0.00000 -0.00073 0.00025 -0.00049 2.07919 A9 1.96562 -0.00001 -0.00010 -0.00010 -0.00020 1.96542 A10 2.03702 0.00000 0.00052 0.00020 0.00072 2.03774 A11 2.01364 0.00000 0.00004 0.00029 0.00032 2.01396 A12 2.01421 0.00000 -0.00009 -0.00018 -0.00027 2.01394 A13 1.94976 0.00000 -0.00004 -0.00001 -0.00005 1.94971 A14 1.93695 0.00001 0.00010 0.00015 0.00025 1.93719 A15 1.93890 -0.00001 -0.00001 -0.00012 -0.00013 1.93877 A16 1.88024 0.00000 0.00001 -0.00002 -0.00001 1.88023 A17 1.86252 0.00000 -0.00007 -0.00001 -0.00007 1.86245 A18 1.89244 0.00000 0.00000 0.00000 0.00000 1.89245 A19 1.94702 0.00002 0.00037 0.00022 0.00059 1.94761 A20 1.94309 0.00000 0.00024 -0.00010 0.00014 1.94323 A21 1.93635 0.00000 0.00032 -0.00004 0.00027 1.93662 A22 1.86529 -0.00002 -0.00034 -0.00018 -0.00052 1.86477 A23 1.87787 -0.00001 -0.00029 0.00007 -0.00022 1.87765 A24 1.89112 0.00000 -0.00036 0.00004 -0.00032 1.89080 D1 -0.00011 0.00000 -0.00145 0.00004 -0.00141 -0.00152 D2 2.55765 -0.00002 -0.00102 -0.00075 -0.00177 2.55588 D3 -2.55883 0.00000 -0.00244 0.00077 -0.00168 -2.56051 D4 -0.00108 -0.00001 -0.00201 -0.00002 -0.00203 -0.00311 D5 -0.00157 0.00000 -0.00014 0.00006 -0.00008 -0.00166 D6 2.45062 0.00001 -0.00084 0.00073 -0.00011 2.45051 D7 -0.74681 -0.00001 -0.00095 -0.00244 -0.00339 -0.75020 D8 1.35192 -0.00001 -0.00089 -0.00237 -0.00326 1.34865 D9 -2.82440 -0.00001 -0.00083 -0.00235 -0.00318 -2.82758 D10 2.95210 -0.00001 -0.00183 -0.00168 -0.00351 2.94859 D11 -1.23236 0.00000 -0.00178 -0.00161 -0.00339 -1.23575 D12 0.87451 0.00000 -0.00172 -0.00159 -0.00330 0.87121 D13 0.45560 -0.00001 -0.00126 -0.00241 -0.00366 0.45193 D14 2.55432 -0.00001 -0.00120 -0.00233 -0.00354 2.55079 D15 -1.62199 -0.00001 -0.00114 -0.00231 -0.00345 -1.62544 D16 0.00091 0.00001 -0.00088 0.00094 0.00006 0.00096 D17 -2.45476 0.00001 -0.00038 0.00045 0.00007 -2.45469 D18 0.92815 -0.00003 -0.00672 -0.01035 -0.01707 0.91108 D19 3.01023 -0.00003 -0.00674 -0.01050 -0.01724 2.99299 D20 -1.16532 -0.00004 -0.00682 -0.01056 -0.01737 -1.18270 D21 -2.77221 -0.00004 -0.00611 -0.01121 -0.01732 -2.78952 D22 -0.69013 -0.00005 -0.00612 -0.01136 -0.01749 -0.70761 D23 1.41750 -0.00005 -0.00620 -0.01142 -0.01762 1.39988 D24 -0.27316 -0.00004 -0.00683 -0.01063 -0.01747 -0.29063 D25 1.80892 -0.00005 -0.00685 -0.01079 -0.01764 1.79128 D26 -2.36664 -0.00005 -0.00693 -0.01084 -0.01777 -2.38441 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.025976 0.001800 NO RMS Displacement 0.007515 0.001200 NO Predicted change in Energy=-3.727069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815170 0.261207 0.364720 2 6 0 0.709318 0.369497 0.478718 3 1 0 -1.417253 0.738548 1.152887 4 1 0 1.115138 0.919526 1.341193 5 7 0 -0.035412 1.121998 -0.581292 6 1 0 -0.118309 2.126887 -0.427777 7 6 0 -1.490147 -0.949202 -0.223108 8 1 0 -0.978263 -1.299494 -1.131962 9 1 0 -1.502843 -1.778590 0.493550 10 1 0 -2.524638 -0.723498 -0.510789 11 6 0 1.623771 -0.732021 0.012268 12 1 0 1.403096 -1.029957 -1.023552 13 1 0 2.672783 -0.415908 0.035114 14 1 0 1.518228 -1.622328 0.642418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532575 0.000000 3 H 1.100712 2.261196 0.000000 4 H 2.261188 1.100493 2.545823 0.000000 5 N 1.497973 1.498166 2.250311 2.249602 0.000000 6 H 2.143462 2.143623 2.472497 2.471511 1.019922 7 C 1.505399 2.658792 2.178802 3.567449 2.556251 8 H 2.168512 2.868406 3.093035 3.927197 2.656282 9 H 2.156447 3.083530 2.603467 3.853850 3.423749 10 H 2.158343 3.554186 2.476227 4.401970 3.099528 11 C 2.656907 1.505703 3.565307 2.179990 2.557848 12 H 2.918065 2.167168 3.977294 3.078218 2.625987 13 H 3.568325 2.160750 4.394381 2.432178 3.174812 14 H 3.011572 2.156039 3.801495 2.666794 3.382690 6 7 8 9 10 6 H 0.000000 7 C 3.374337 0.000000 8 H 3.602150 1.100338 0.000000 9 H 4.244824 1.096196 1.773980 0.000000 10 H 3.731221 1.097213 1.763208 1.779321 0.000000 11 C 3.376660 3.130344 2.898599 3.332065 4.181264 12 H 3.554614 3.003013 2.399015 3.362519 3.972901 13 H 3.803981 4.204886 3.933565 4.416212 5.235056 14 H 4.228497 3.201961 3.079791 3.028771 4.299134 11 12 13 14 11 C 0.000000 12 H 1.100176 0.000000 13 H 1.095844 1.763501 0.000000 14 H 1.095845 1.771897 1.776870 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 -0.765406 0.358777 0.413345 2 6 0 0.767166 0.360903 0.411955 3 1 0 -1.271938 0.883110 1.238008 4 1 0 1.273879 0.887722 1.234627 5 7 0 -0.001330 1.155605 -0.599164 6 1 0 -0.002634 2.164974 -0.452830 7 6 0 -1.564930 -0.805837 -0.106906 8 1 0 -1.148410 -1.198040 -1.046817 9 1 0 -1.581059 -1.626810 0.619310 10 1 0 -2.600018 -0.510439 -0.319530 11 6 0 1.565414 -0.805478 -0.107176 12 1 0 1.247287 -1.095120 -1.119742 13 1 0 2.632538 -0.563443 -0.166677 14 1 0 1.446194 -1.681376 0.540486 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4111233 4.4637623 3.3709195 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 119.2160773237 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\prod_irc_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000457 -0.000273 Ang= 0.07 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) = 0.246254808538E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0013 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 0.000005320 0.000081729 -0.000048583 2 6 -0.000064358 -0.000052528 0.000002357 3 1 -0.000011658 0.000015161 -0.000030783 4 1 -0.000025604 -0.000067076 0.000065923 5 7 0.000075519 -0.000001560 0.000013463 6 1 -0.000007379 -0.000007417 0.000004145 7 6 0.000001927 0.000002220 0.000037288 8 1 0.000006075 -0.000003650 -0.000021153 9 1 0.000017288 -0.000012270 0.000010124 10 1 -0.000021253 -0.000002027 0.000009975 11 6 -0.000192760 0.000216871 0.000034816 12 1 -0.000123313 -0.000097261 -0.000328303 13 1 0.000377514 0.000199538 -0.000044103 14 1 -0.000037319 -0.000271731 0.000294835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377514 RMS 0.000119532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000418021 RMS 0.000089068 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.61D-06 DEPred=-3.73D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 5.0454D-01 1.6061D-01 Trust test= 1.51D+00 RLast= 5.35D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00090 0.00695 0.01886 0.02193 0.02577 Eigenvalues --- 0.03649 0.05053 0.05678 0.05684 0.05691 Eigenvalues --- 0.05719 0.11072 0.12026 0.15640 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16432 0.18237 0.25846 0.27136 0.31823 Eigenvalues --- 0.31825 0.32286 0.33597 0.33614 0.33634 Eigenvalues --- 0.33643 0.33949 0.33985 0.34095 0.44353 Eigenvalues --- 0.71939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.59407780D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.11607 -1.23116 0.11509 Iteration 1 RMS(Cart)= 0.01353705 RMS(Int)= 0.00018266 Iteration 2 RMS(Cart)= 0.00018922 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89615 -0.00001 -0.00012 0.00024 0.00012 2.89627 R2 2.08004 -0.00001 -0.00006 -0.00004 -0.00009 2.07995 R3 2.83076 -0.00001 0.00018 -0.00026 -0.00008 2.83068 R4 2.84479 0.00000 0.00010 -0.00001 0.00009 2.84488 R5 2.07963 0.00001 0.00007 0.00001 0.00009 2.07972 R6 2.83112 -0.00002 0.00009 -0.00031 -0.00022 2.83091 R7 2.84537 -0.00001 0.00024 -0.00048 -0.00024 2.84513 R8 1.92737 -0.00001 0.00002 -0.00003 -0.00001 1.92736 R9 2.07934 0.00002 -0.00004 0.00002 -0.00001 2.07933 R10 2.07151 0.00002 -0.00010 -0.00002 -0.00011 2.07140 R11 2.07343 0.00002 -0.00008 0.00003 -0.00005 2.07338 R12 2.07903 0.00036 -0.00159 0.00020 -0.00139 2.07765 R13 2.07085 0.00042 -0.00157 0.00039 -0.00118 2.06967 R14 2.07085 0.00039 -0.00169 0.00027 -0.00142 2.06943 A1 2.04902 0.00002 -0.00029 0.00033 0.00004 2.04907 A2 2.13160 -0.00002 0.00019 0.00021 0.00040 2.13199 A3 2.08030 0.00001 0.00058 -0.00033 0.00025 2.08054 A4 1.96388 -0.00001 0.00017 -0.00004 0.00013 1.96401 A5 2.03625 0.00001 -0.00075 -0.00016 -0.00091 2.03534 A6 2.04927 -0.00003 0.00009 0.00026 0.00035 2.04962 A7 2.12867 0.00006 -0.00008 0.00062 0.00055 2.12922 A8 2.07919 0.00001 -0.00046 -0.00013 -0.00059 2.07861 A9 1.96542 -0.00001 -0.00021 -0.00030 -0.00050 1.96492 A10 2.03774 -0.00001 0.00075 -0.00031 0.00044 2.03818 A11 2.01396 -0.00004 0.00036 -0.00036 0.00000 2.01396 A12 2.01394 0.00001 -0.00029 0.00008 -0.00021 2.01374 A13 1.94971 0.00000 -0.00005 -0.00001 -0.00006 1.94965 A14 1.93719 -0.00001 0.00027 -0.00015 0.00011 1.93731 A15 1.93877 0.00001 -0.00014 0.00014 0.00000 1.93877 A16 1.88023 0.00000 -0.00001 -0.00003 -0.00004 1.88019 A17 1.86245 0.00000 -0.00007 0.00003 -0.00004 1.86241 A18 1.89245 0.00000 0.00000 0.00002 0.00002 1.89247 A19 1.94761 -0.00003 0.00061 0.00002 0.00064 1.94825 A20 1.94323 -0.00007 0.00013 -0.00054 -0.00041 1.94282 A21 1.93662 -0.00006 0.00027 -0.00019 0.00008 1.93670 A22 1.86477 0.00004 -0.00054 -0.00006 -0.00060 1.86416 A23 1.87765 0.00006 -0.00021 0.00044 0.00023 1.87789 A24 1.89080 0.00007 -0.00032 0.00037 0.00005 1.89085 D1 -0.00152 0.00003 -0.00141 0.00029 -0.00112 -0.00265 D2 2.55588 0.00003 -0.00186 0.00131 -0.00055 2.55533 D3 -2.56051 0.00004 -0.00159 -0.00066 -0.00225 -2.56276 D4 -0.00311 0.00005 -0.00204 0.00036 -0.00168 -0.00479 D5 -0.00166 0.00000 -0.00007 0.00018 0.00011 -0.00155 D6 2.45051 0.00000 -0.00002 -0.00061 -0.00063 2.44988 D7 -0.75020 0.00000 -0.00368 -0.00243 -0.00610 -0.75630 D8 1.34865 -0.00001 -0.00354 -0.00258 -0.00612 1.34254 D9 -2.82758 -0.00001 -0.00345 -0.00256 -0.00601 -2.83359 D10 2.94859 0.00000 -0.00371 -0.00344 -0.00715 2.94144 D11 -1.23575 0.00000 -0.00358 -0.00359 -0.00717 -1.24291 D12 0.87121 -0.00001 -0.00349 -0.00357 -0.00706 0.86415 D13 0.45193 -0.00001 -0.00395 -0.00259 -0.00654 0.44540 D14 2.55079 -0.00002 -0.00381 -0.00274 -0.00655 2.54423 D15 -1.62544 -0.00002 -0.00372 -0.00273 -0.00645 -1.63190 D16 0.00096 0.00000 0.00016 -0.00073 -0.00057 0.00039 D17 -2.45469 0.00002 0.00012 0.00047 0.00058 -2.45411 D18 0.91108 -0.00002 -0.01829 -0.01384 -0.03213 0.87895 D19 2.99299 -0.00004 -0.01848 -0.01427 -0.03275 2.96025 D20 -1.18270 -0.00004 -0.01862 -0.01429 -0.03291 -1.21561 D21 -2.78952 -0.00002 -0.01863 -0.01272 -0.03135 -2.82087 D22 -0.70761 -0.00004 -0.01882 -0.01314 -0.03196 -0.73957 D23 1.39988 -0.00004 -0.01896 -0.01317 -0.03212 1.36776 D24 -0.29063 -0.00004 -0.01872 -0.01377 -0.03249 -0.32312 D25 1.79128 -0.00005 -0.01890 -0.01420 -0.03310 1.75818 D26 -2.38441 -0.00005 -0.01904 -0.01422 -0.03326 -2.41767 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.047805 0.001800 NO RMS Displacement 0.013535 0.001200 NO Predicted change in Energy=-4.600969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815553 0.260787 0.364205 2 6 0 0.708855 0.367662 0.481421 3 1 0 -1.418828 0.737017 1.152064 4 1 0 1.113757 0.916563 1.345105 5 7 0 -0.033126 1.122512 -0.578685 6 1 0 -0.115327 2.127191 -0.423487 7 6 0 -1.490810 -0.947115 -0.228556 8 1 0 -0.981318 -1.291360 -1.141050 9 1 0 -1.500170 -1.780718 0.483156 10 1 0 -2.526457 -0.721108 -0.511703 11 6 0 1.623911 -0.733414 0.015517 12 1 0 1.384960 -1.052508 -1.009107 13 1 0 2.669234 -0.406649 0.009817 14 1 0 1.541171 -1.612196 0.663692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532638 0.000000 3 H 1.100662 2.261243 0.000000 4 H 2.261513 1.100540 2.546270 0.000000 5 N 1.497932 1.498051 2.250393 2.249160 0.000000 6 H 2.143417 2.143380 2.472663 2.470665 1.019914 7 C 1.505446 2.659179 2.178897 3.568399 2.555540 8 H 2.168510 2.870793 3.092588 3.930042 2.653695 9 H 2.156523 3.081449 2.606347 3.853685 3.421763 10 H 2.158362 3.555131 2.474084 4.402370 3.101631 11 C 2.657255 1.505577 3.565413 2.179561 2.557989 12 H 2.907402 2.166950 3.966647 3.081088 2.631908 13 H 3.565782 2.159874 4.396016 2.439958 3.160288 14 H 3.025212 2.155415 3.810369 2.653607 3.391245 6 7 8 9 10 6 H 0.000000 7 C 3.373620 0.000000 8 H 3.598796 1.100332 0.000000 9 H 4.244001 1.096137 1.773900 0.000000 10 H 3.732846 1.097185 1.763155 1.779264 0.000000 11 C 3.376498 3.131570 2.904509 3.327974 4.183738 12 H 3.564309 2.981681 2.381960 3.328830 3.956819 13 H 3.789707 4.201773 3.928580 4.415433 5.231259 14 H 4.231899 3.229760 3.118170 3.051352 4.326799 11 12 13 14 11 C 0.000000 12 H 1.099442 0.000000 13 H 1.095221 1.762016 0.000000 14 H 1.095096 1.770850 1.775789 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 -0.765348 0.358350 0.413921 2 6 0 0.767286 0.360943 0.411564 3 1 0 -1.271540 0.882572 1.238796 4 1 0 1.274715 0.888847 1.233161 5 7 0 -0.002048 1.154995 -0.599259 6 1 0 -0.003362 2.164390 -0.453164 7 6 0 -1.565377 -0.805716 -0.106915 8 1 0 -1.153209 -1.192997 -1.050770 9 1 0 -1.575879 -1.629840 0.615735 10 1 0 -2.602174 -0.511534 -0.312647 11 6 0 1.566192 -0.805033 -0.107099 12 1 0 1.226902 -1.116674 -1.105366 13 1 0 2.627685 -0.551216 -0.198303 14 1 0 1.474675 -1.669774 0.558545 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4155162 4.4613062 3.3704600 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 119.2183151361 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\prod_irc_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000526 -0.000739 -0.000334 Ang= 0.11 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) = 0.246184185072E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0013 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 0.000010970 0.000070614 -0.000088768 2 6 -0.000116452 0.000010684 0.000041926 3 1 -0.000004955 0.000013052 -0.000011374 4 1 -0.000046116 -0.000093969 0.000111765 5 7 0.000075958 0.000073646 -0.000054472 6 1 0.000000262 0.000008382 -0.000012297 7 6 0.000001058 0.000000323 0.000087887 8 1 0.000016482 -0.000013112 -0.000031030 9 1 0.000018669 -0.000035073 0.000034797 10 1 -0.000028620 -0.000002498 0.000010597 11 6 -0.000385073 0.000376379 0.000088805 12 1 -0.000207509 -0.000181533 -0.000670536 13 1 0.000751206 0.000349306 -0.000041428 14 1 -0.000085878 -0.000576203 0.000534129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751206 RMS 0.000229680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821414 RMS 0.000173657 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.06D-06 DEPred=-4.60D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 5.0454D-01 2.9838D-01 Trust test= 1.53D+00 RLast= 9.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00044 0.00695 0.01887 0.02222 0.02593 Eigenvalues --- 0.03694 0.05053 0.05678 0.05683 0.05690 Eigenvalues --- 0.05720 0.11076 0.12033 0.15654 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16024 Eigenvalues --- 0.16417 0.18244 0.25853 0.27158 0.31823 Eigenvalues --- 0.31842 0.32342 0.33600 0.33613 0.33635 Eigenvalues --- 0.33643 0.33949 0.33985 0.34098 0.44355 Eigenvalues --- 1.02340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.07497910D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.32102 -3.09535 -4.60292 4.37725 Iteration 1 RMS(Cart)= 0.03366331 RMS(Int)= 0.00113624 Iteration 2 RMS(Cart)= 0.00117670 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000144 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89627 -0.00007 -0.00042 0.00010 -0.00031 2.89595 R2 2.07995 0.00000 -0.00031 0.00018 -0.00013 2.07982 R3 2.83068 0.00007 0.00014 0.00020 0.00033 2.83102 R4 2.84488 0.00000 0.00020 -0.00005 0.00015 2.84503 R5 2.07972 0.00002 0.00033 0.00004 0.00037 2.08009 R6 2.83091 0.00004 -0.00034 0.00033 -0.00001 2.83089 R7 2.84513 0.00010 0.00024 -0.00050 -0.00026 2.84487 R8 1.92736 0.00001 -0.00004 0.00007 0.00003 1.92738 R9 2.07933 0.00004 0.00025 -0.00006 0.00019 2.07952 R10 2.07140 0.00005 -0.00001 0.00014 0.00013 2.07153 R11 2.07338 0.00002 0.00007 -0.00006 0.00001 2.07339 R12 2.07765 0.00072 0.00168 -0.00005 0.00163 2.07928 R13 2.06967 0.00082 0.00264 0.00018 0.00282 2.07249 R14 2.06943 0.00079 0.00190 0.00008 0.00198 2.07141 A1 2.04907 0.00003 0.00046 -0.00057 -0.00012 2.04895 A2 2.13199 -0.00004 -0.00076 0.00045 -0.00031 2.13168 A3 2.08054 0.00001 -0.00001 -0.00005 -0.00006 2.08049 A4 1.96401 -0.00002 0.00003 -0.00028 -0.00024 1.96377 A5 2.03534 0.00002 0.00033 0.00064 0.00097 2.03632 A6 2.04962 -0.00006 -0.00123 0.00021 -0.00101 2.04861 A7 2.12922 0.00005 0.00274 -0.00025 0.00249 2.13171 A8 2.07861 0.00001 0.00112 0.00005 0.00116 2.07977 A9 1.96492 0.00001 -0.00128 -0.00004 -0.00133 1.96360 A10 2.03818 -0.00003 -0.00062 0.00007 -0.00056 2.03763 A11 2.01396 -0.00003 -0.00010 0.00005 -0.00005 2.01391 A12 2.01374 0.00004 -0.00036 0.00053 0.00017 2.01391 A13 1.94965 0.00001 -0.00001 -0.00002 -0.00003 1.94963 A14 1.93731 -0.00002 0.00000 -0.00040 -0.00040 1.93691 A15 1.93877 0.00001 -0.00001 0.00046 0.00045 1.93922 A16 1.88019 0.00000 -0.00020 -0.00003 -0.00023 1.87996 A17 1.86241 0.00000 0.00014 0.00003 0.00016 1.86257 A18 1.89247 0.00000 0.00008 -0.00004 0.00004 1.89250 A19 1.94825 -0.00004 0.00065 0.00029 0.00094 1.94920 A20 1.94282 -0.00010 -0.00237 -0.00046 -0.00283 1.93999 A21 1.93670 -0.00008 -0.00105 0.00064 -0.00042 1.93628 A22 1.86416 0.00006 -0.00067 -0.00040 -0.00107 1.86309 A23 1.87789 0.00008 0.00197 -0.00002 0.00195 1.87984 A24 1.89085 0.00010 0.00165 -0.00008 0.00157 1.89242 D1 -0.00265 0.00005 0.00222 -0.00027 0.00195 -0.00069 D2 2.55533 0.00004 0.00218 -0.00042 0.00176 2.55709 D3 -2.56276 0.00011 0.00270 0.00060 0.00330 -2.55946 D4 -0.00479 0.00010 0.00266 0.00045 0.00311 -0.00168 D5 -0.00155 -0.00001 0.00096 -0.00124 -0.00028 -0.00183 D6 2.44988 0.00001 0.00151 -0.00087 0.00063 2.45052 D7 -0.75630 -0.00002 -0.01694 -0.00150 -0.01844 -0.77474 D8 1.34254 -0.00003 -0.01719 -0.00182 -0.01902 1.32352 D9 -2.83359 -0.00003 -0.01710 -0.00183 -0.01893 -2.85252 D10 2.94144 0.00002 -0.01662 -0.00056 -0.01718 2.92425 D11 -1.24291 0.00001 -0.01687 -0.00089 -0.01776 -1.26067 D12 0.86415 0.00001 -0.01678 -0.00090 -0.01768 0.84647 D13 0.44540 0.00000 -0.01710 -0.00097 -0.01807 0.42733 D14 2.54423 -0.00001 -0.01736 -0.00129 -0.01865 2.52558 D15 -1.63190 -0.00001 -0.01726 -0.00130 -0.01856 -1.65046 D16 0.00039 0.00001 0.00193 -0.00043 0.00150 0.00189 D17 -2.45411 0.00002 0.00361 -0.00052 0.00309 -2.45102 D18 0.87895 0.00001 -0.08150 -0.00157 -0.08307 0.79588 D19 2.96025 -0.00001 -0.08350 -0.00219 -0.08569 2.87455 D20 -1.21561 -0.00001 -0.08373 -0.00217 -0.08589 -1.30150 D21 -2.82087 -0.00002 -0.08160 -0.00163 -0.08324 -2.90411 D22 -0.73957 -0.00004 -0.08361 -0.00226 -0.08586 -0.82544 D23 1.36776 -0.00004 -0.08383 -0.00223 -0.08606 1.28170 D24 -0.32312 -0.00003 -0.08227 -0.00152 -0.08379 -0.40691 D25 1.75818 -0.00005 -0.08427 -0.00214 -0.08642 1.67176 D26 -2.41767 -0.00005 -0.08450 -0.00212 -0.08662 -2.50429 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.122118 0.001800 NO RMS Displacement 0.033674 0.001200 NO Predicted change in Energy=-3.747119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817163 0.261327 0.360713 2 6 0 0.706618 0.362125 0.488779 3 1 0 -1.423934 0.735720 1.146897 4 1 0 1.106649 0.903855 1.359484 5 7 0 -0.025199 1.125133 -0.572541 6 1 0 -0.105031 2.129307 -0.412812 7 6 0 -1.492366 -0.942116 -0.241307 8 1 0 -0.988597 -1.273388 -1.161867 9 1 0 -1.492228 -1.784208 0.460510 10 1 0 -2.531269 -0.717451 -0.513404 11 6 0 1.623895 -0.736792 0.022583 12 1 0 1.340420 -1.107561 -0.973834 13 1 0 2.658836 -0.382263 -0.054806 14 1 0 1.599669 -1.587023 0.713994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532472 0.000000 3 H 1.100593 2.260961 0.000000 4 H 2.260849 1.100737 2.545057 0.000000 5 N 1.498109 1.498044 2.250460 2.250058 0.000000 6 H 2.143553 2.143495 2.472708 2.472030 1.019928 7 C 1.505524 2.658872 2.178744 3.567214 2.556523 8 H 2.168638 2.876333 3.091347 3.935436 2.651102 9 H 2.156360 3.072860 2.612629 3.845517 3.418133 10 H 2.158761 3.557214 2.468704 4.401226 3.111109 11 C 2.658822 1.505442 3.566740 2.178663 2.557429 12 H 2.882713 2.168161 3.941680 3.089468 2.647806 13 H 3.559415 2.158878 4.400340 2.462437 3.121592 14 H 3.063051 2.155792 3.837280 2.619961 3.413379 6 7 8 9 10 6 H 0.000000 7 C 3.374574 0.000000 8 H 3.594455 1.100434 0.000000 9 H 4.242948 1.096205 1.773890 0.000000 10 H 3.741762 1.097192 1.763351 1.779350 0.000000 11 C 3.375392 3.134147 2.918214 3.316486 4.189635 12 H 3.589065 2.930639 2.342472 3.246396 3.918438 13 H 3.751681 4.192934 3.914519 4.411614 5.221097 14 H 4.241085 3.299877 3.211907 3.108531 4.396284 11 12 13 14 11 C 0.000000 12 H 1.100306 0.000000 13 H 1.096715 1.763205 0.000000 14 H 1.096143 1.773656 1.778858 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 -0.766093 0.358697 0.413269 2 6 0 0.766378 0.359305 0.412302 3 1 0 -1.272208 0.883282 1.237868 4 1 0 1.272848 0.885026 1.236153 5 7 0 -0.000748 1.154819 -0.599039 6 1 0 -0.001037 2.164180 -0.452608 7 6 0 -1.566799 -0.805143 -0.107259 8 1 0 -1.165057 -1.181909 -1.059942 9 1 0 -1.562620 -1.635652 0.608215 10 1 0 -2.608006 -0.515388 -0.296363 11 6 0 1.567348 -0.804686 -0.107243 12 1 0 1.177362 -1.169350 -1.069327 13 1 0 2.613053 -0.521126 -0.277183 14 1 0 1.545894 -1.641832 0.600045 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4196760 4.4559156 3.3687103 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 119.2046008141 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\prod_irc_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001017 -0.001492 -0.000498 Ang= 0.21 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) = 0.246026818368E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0013 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 0.000045992 -0.000077131 -0.000149708 2 6 -0.000022866 0.000047596 0.000055249 3 1 -0.000013484 0.000042994 0.000012002 4 1 -0.000012225 0.000002047 0.000002564 5 7 -0.000004898 -0.000026287 0.000058501 6 1 0.000007041 -0.000011363 0.000004828 7 6 -0.000037205 0.000069995 0.000021585 8 1 0.000001514 0.000007137 -0.000009125 9 1 0.000008612 -0.000025666 0.000028439 10 1 0.000011816 -0.000012713 0.000014277 11 6 -0.000147069 0.000071992 0.000019480 12 1 -0.000016794 -0.000043931 -0.000104100 13 1 0.000168614 0.000058120 -0.000018040 14 1 0.000010952 -0.000102789 0.000064046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168614 RMS 0.000057546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179178 RMS 0.000035453 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.57D-05 DEPred=-3.75D-05 R= 4.20D-01 Trust test= 4.20D-01 RLast= 2.62D-01 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00035 0.00697 0.01882 0.02222 0.02582 Eigenvalues --- 0.03619 0.05054 0.05675 0.05681 0.05706 Eigenvalues --- 0.05715 0.11078 0.12018 0.15649 0.15979 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16025 Eigenvalues --- 0.16229 0.18243 0.25869 0.27172 0.31831 Eigenvalues --- 0.31840 0.32269 0.33606 0.33615 0.33636 Eigenvalues --- 0.33645 0.33953 0.33987 0.34103 0.44356 Eigenvalues --- 0.57055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.35577550D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04521 0.15378 -0.42139 0.06327 0.15913 Iteration 1 RMS(Cart)= 0.00225975 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000491 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 2.89595 0.00000 0.00000 0.00002 0.00002 2.89597 R2 2.07982 0.00003 -0.00001 0.00012 0.00010 2.07992 R3 2.83102 -0.00003 -0.00002 -0.00014 -0.00016 2.83086 R4 2.84503 -0.00005 0.00000 -0.00014 -0.00014 2.84489 R5 2.08009 0.00000 0.00002 0.00000 0.00002 2.08011 R6 2.83089 -0.00005 -0.00005 -0.00003 -0.00008 2.83081 R7 2.84487 0.00003 -0.00007 0.00014 0.00007 2.84494 R8 1.92738 -0.00001 -0.00001 -0.00002 -0.00002 1.92736 R9 2.07952 0.00001 0.00003 0.00000 0.00002 2.07954 R10 2.07153 0.00004 0.00002 0.00010 0.00012 2.07165 R11 2.07339 -0.00002 0.00002 -0.00007 -0.00006 2.07334 R12 2.07928 0.00011 0.00039 -0.00004 0.00035 2.07963 R13 2.07249 0.00018 0.00049 0.00013 0.00062 2.07311 R14 2.07141 0.00012 0.00043 -0.00005 0.00038 2.07179 A1 2.04895 -0.00003 0.00008 -0.00022 -0.00014 2.04881 A2 2.13168 0.00004 -0.00006 0.00027 0.00021 2.13189 A3 2.08049 -0.00002 -0.00011 -0.00022 -0.00033 2.08016 A4 1.96377 -0.00002 -0.00004 -0.00007 -0.00011 1.96366 A5 2.03632 0.00004 0.00016 0.00027 0.00043 2.03675 A6 2.04861 -0.00001 -0.00009 -0.00002 -0.00011 2.04849 A7 2.13171 0.00001 0.00028 0.00007 0.00035 2.13206 A8 2.07977 -0.00001 0.00016 -0.00008 0.00008 2.07985 A9 1.96360 0.00001 -0.00010 0.00014 0.00004 1.96363 A10 2.03763 -0.00001 -0.00018 -0.00019 -0.00037 2.03725 A11 2.01391 -0.00001 -0.00008 0.00009 0.00001 2.01392 A12 2.01391 -0.00003 0.00004 -0.00013 -0.00009 2.01382 A13 1.94963 -0.00001 0.00001 -0.00004 -0.00004 1.94959 A14 1.93691 -0.00001 -0.00007 -0.00007 -0.00014 1.93677 A15 1.93922 0.00001 0.00005 0.00008 0.00012 1.93935 A16 1.87996 0.00001 -0.00002 0.00004 0.00003 1.87999 A17 1.86257 0.00000 0.00003 0.00002 0.00005 1.86262 A18 1.89250 0.00000 0.00001 -0.00003 -0.00002 1.89248 A19 1.94920 0.00001 -0.00002 0.00019 0.00017 1.94937 A20 1.93999 -0.00001 -0.00028 0.00004 -0.00024 1.93975 A21 1.93628 0.00003 -0.00011 0.00034 0.00022 1.93650 A22 1.86309 -0.00001 0.00000 -0.00022 -0.00022 1.86287 A23 1.87984 -0.00002 0.00023 -0.00019 0.00004 1.87987 A24 1.89242 -0.00001 0.00021 -0.00019 0.00002 1.89244 D1 -0.00069 0.00001 0.00041 0.00006 0.00047 -0.00022 D2 2.55709 0.00003 0.00052 0.00047 0.00100 2.55808 D3 -2.55946 0.00001 0.00046 0.00013 0.00058 -2.55887 D4 -0.00168 0.00003 0.00057 0.00054 0.00111 -0.00057 D5 -0.00183 -0.00001 0.00005 0.00002 0.00006 -0.00176 D6 2.45052 -0.00001 0.00006 -0.00003 0.00003 2.45055 D7 -0.77474 -0.00001 -0.00115 -0.00100 -0.00214 -0.77688 D8 1.32352 -0.00001 -0.00121 -0.00102 -0.00223 1.32129 D9 -2.85252 -0.00002 -0.00121 -0.00105 -0.00226 -2.85478 D10 2.92425 0.00000 -0.00113 -0.00089 -0.00202 2.92224 D11 -1.26067 -0.00001 -0.00120 -0.00091 -0.00210 -1.26278 D12 0.84647 -0.00001 -0.00120 -0.00094 -0.00214 0.84433 D13 0.42733 0.00000 -0.00111 -0.00078 -0.00188 0.42545 D14 2.52558 0.00000 -0.00117 -0.00080 -0.00197 2.52362 D15 -1.65046 0.00000 -0.00118 -0.00083 -0.00200 -1.65246 D16 0.00189 0.00001 0.00008 0.00018 0.00026 0.00216 D17 -2.45102 0.00001 0.00030 0.00033 0.00063 -2.45039 D18 0.79588 0.00000 -0.00530 -0.00045 -0.00575 0.79013 D19 2.87455 -0.00001 -0.00550 -0.00058 -0.00607 2.86848 D20 -1.30150 -0.00001 -0.00550 -0.00057 -0.00607 -1.30757 D21 -2.90411 0.00001 -0.00519 -0.00011 -0.00530 -2.90941 D22 -0.82544 0.00000 -0.00539 -0.00023 -0.00562 -0.83106 D23 1.28170 0.00000 -0.00539 -0.00022 -0.00561 1.27608 D24 -0.40691 0.00001 -0.00529 -0.00032 -0.00561 -0.41252 D25 1.67176 0.00000 -0.00549 -0.00044 -0.00594 1.66583 D26 -2.50429 0.00000 -0.00549 -0.00043 -0.00593 -2.51022 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008350 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-1.993552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817368 0.261333 0.360195 2 6 0 0.706357 0.361560 0.489488 3 1 0 -1.424494 0.736070 1.145974 4 1 0 1.105784 0.902821 1.360774 5 7 0 -0.024403 1.125071 -0.572137 6 1 0 -0.103932 2.129215 -0.412143 7 6 0 -1.492794 -0.941755 -0.242096 8 1 0 -0.989809 -1.272121 -1.163426 9 1 0 -1.491580 -1.784403 0.459152 10 1 0 -2.532051 -0.717332 -0.512917 11 6 0 1.624095 -0.736937 0.023087 12 1 0 1.338095 -1.110978 -0.971588 13 1 0 2.658311 -0.380315 -0.058898 14 1 0 1.604088 -1.585562 0.716925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532481 0.000000 3 H 1.100648 2.260919 0.000000 4 H 2.260791 1.100748 2.544847 0.000000 5 N 1.498025 1.498001 2.250218 2.250080 0.000000 6 H 2.143473 2.143388 2.472339 2.471980 1.019916 7 C 1.505449 2.658967 2.178646 3.567108 2.556730 8 H 2.168557 2.877153 3.091134 3.936174 2.651068 9 H 2.156246 3.071971 2.613238 3.844528 3.417779 10 H 2.158761 3.557542 2.467991 4.401074 3.112275 11 C 2.659121 1.505479 3.567144 2.178729 2.557130 12 H 2.881476 2.168457 3.940502 3.090189 2.648751 13 H 3.559170 2.158988 4.400832 2.464193 3.118742 14 H 3.066223 2.156138 3.840099 2.618186 3.414849 6 7 8 9 10 6 H 0.000000 7 C 3.374716 0.000000 8 H 3.594202 1.100447 0.000000 9 H 4.242774 1.096270 1.773969 0.000000 10 H 3.742826 1.097162 1.763367 1.779364 0.000000 11 C 3.374957 3.134847 2.920056 3.315836 4.190612 12 H 3.590442 2.928264 2.341347 3.241540 3.917061 13 H 3.748668 4.192905 3.914598 4.411512 5.221070 14 H 4.241662 3.305281 3.219047 3.112739 4.401588 11 12 13 14 11 C 0.000000 12 H 1.100491 0.000000 13 H 1.097044 1.763475 0.000000 14 H 1.096346 1.773994 1.779300 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 -0.766254 0.358768 0.412938 2 6 0 0.766226 0.359016 0.412606 3 1 0 -1.272475 0.883851 1.237228 4 1 0 1.272373 0.884579 1.236769 5 7 0 -0.000338 1.154619 -0.599027 6 1 0 -0.000373 2.163968 -0.452600 7 6 0 -1.567244 -0.804931 -0.107252 8 1 0 -1.166615 -1.180932 -1.060722 9 1 0 -1.561695 -1.635901 0.607775 10 1 0 -2.608821 -0.515550 -0.294710 11 6 0 1.567604 -0.804616 -0.107224 12 1 0 1.174708 -1.172632 -1.067057 13 1 0 2.612233 -0.518896 -0.282204 14 1 0 1.551036 -1.640239 0.602308 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4213530 4.4544772 3.3682413 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 119.2016031272 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\prod_irc_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000069 -0.000070 0.000002 Ang= 0.01 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) = 0.246023852063E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 1.0013 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 0.000022551 -0.000053712 -0.000069044 2 6 0.000034498 -0.000008406 0.000027042 3 1 -0.000007332 0.000024765 0.000019125 4 1 -0.000004901 -0.000005283 -0.000004080 5 7 0.000007598 0.000013994 0.000004217 6 1 -0.000006317 0.000000887 -0.000005170 7 6 -0.000020149 0.000026576 0.000009137 8 1 -0.000001158 0.000002861 -0.000005777 9 1 0.000006247 -0.000013022 0.000006832 10 1 0.000002588 -0.000009620 0.000009949 11 6 -0.000060795 0.000017799 0.000016457 12 1 0.000002728 -0.000000467 0.000000150 13 1 0.000018848 0.000004770 0.000001095 14 1 0.000005594 -0.000001143 -0.000009932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069044 RMS 0.000020752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038197 RMS 0.000009447 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.97D-07 DEPred=-1.99D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.85D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00035 0.00612 0.01873 0.02286 0.02569 Eigenvalues --- 0.03225 0.05034 0.05650 0.05681 0.05701 Eigenvalues --- 0.05711 0.10961 0.12017 0.15115 0.15900 Eigenvalues --- 0.15972 0.15996 0.16000 0.16002 0.16016 Eigenvalues --- 0.16059 0.18401 0.25525 0.27391 0.30576 Eigenvalues --- 0.31859 0.32612 0.33131 0.33612 0.33632 Eigenvalues --- 0.33653 0.33887 0.33984 0.34066 0.38726 Eigenvalues --- 0.44374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.47781165D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19379 -0.18977 -0.05372 0.08007 -0.03037 Iteration 1 RMS(Cart)= 0.00043313 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89597 0.00000 -0.00001 -0.00002 -0.00003 2.89594 R2 2.07992 0.00003 0.00002 0.00009 0.00011 2.08004 R3 2.83086 0.00001 -0.00002 0.00000 -0.00002 2.83084 R4 2.84489 -0.00001 -0.00003 -0.00002 -0.00005 2.84484 R5 2.08011 -0.00001 0.00000 -0.00003 -0.00002 2.08009 R6 2.83081 0.00000 0.00000 0.00005 0.00005 2.83086 R7 2.84494 -0.00004 0.00003 -0.00017 -0.00014 2.84481 R8 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 R9 2.07954 0.00000 0.00000 0.00001 0.00002 2.07956 R10 2.07165 0.00001 0.00003 0.00004 0.00007 2.07172 R11 2.07334 -0.00001 -0.00001 -0.00002 -0.00003 2.07330 R12 2.07963 0.00000 0.00010 -0.00003 0.00006 2.07969 R13 2.07311 0.00002 0.00014 0.00003 0.00017 2.07328 R14 2.07179 -0.00001 0.00010 -0.00005 0.00005 2.07185 A1 2.04881 -0.00002 -0.00004 -0.00016 -0.00020 2.04861 A2 2.13189 0.00002 0.00003 0.00011 0.00013 2.13202 A3 2.08016 -0.00001 -0.00006 -0.00009 -0.00015 2.08001 A4 1.96366 0.00000 -0.00002 -0.00001 -0.00004 1.96362 A5 2.03675 0.00002 0.00011 0.00016 0.00027 2.03702 A6 2.04849 0.00000 -0.00004 0.00000 -0.00004 2.04845 A7 2.13206 -0.00001 0.00005 -0.00007 -0.00002 2.13204 A8 2.07985 0.00000 0.00003 0.00006 0.00009 2.07994 A9 1.96363 0.00001 0.00002 0.00004 0.00007 1.96370 A10 2.03725 0.00000 -0.00007 -0.00005 -0.00012 2.03713 A11 2.01392 0.00001 0.00001 -0.00005 -0.00004 2.01388 A12 2.01382 0.00000 -0.00001 0.00011 0.00010 2.01392 A13 1.94959 0.00000 -0.00001 -0.00001 -0.00002 1.94958 A14 1.93677 0.00000 -0.00003 -0.00003 -0.00005 1.93672 A15 1.93935 0.00001 0.00002 0.00007 0.00009 1.93944 A16 1.87999 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.86262 0.00000 0.00001 0.00002 0.00003 1.86265 A18 1.89248 0.00000 0.00000 -0.00003 -0.00004 1.89245 A19 1.94937 0.00000 0.00002 0.00000 0.00002 1.94939 A20 1.93975 0.00000 -0.00003 -0.00003 -0.00006 1.93969 A21 1.93650 0.00001 0.00005 0.00009 0.00014 1.93664 A22 1.86287 0.00000 -0.00003 -0.00001 -0.00005 1.86283 A23 1.87987 -0.00001 0.00000 -0.00002 -0.00003 1.87985 A24 1.89244 -0.00001 0.00000 -0.00003 -0.00004 1.89240 D1 -0.00022 0.00000 0.00011 0.00010 0.00021 -0.00002 D2 2.55808 0.00000 0.00017 0.00006 0.00023 2.55831 D3 -2.55887 0.00001 0.00019 0.00023 0.00042 -2.55845 D4 -0.00057 0.00001 0.00025 0.00020 0.00044 -0.00012 D5 -0.00176 -0.00001 0.00000 -0.00030 -0.00030 -0.00206 D6 2.45055 -0.00001 0.00004 -0.00022 -0.00018 2.45037 D7 -0.77688 -0.00001 -0.00029 -0.00093 -0.00122 -0.77810 D8 1.32129 -0.00001 -0.00030 -0.00098 -0.00129 1.32000 D9 -2.85478 -0.00001 -0.00031 -0.00100 -0.00131 -2.85609 D10 2.92224 0.00000 -0.00021 -0.00075 -0.00097 2.92127 D11 -1.26278 0.00000 -0.00023 -0.00081 -0.00103 -1.26381 D12 0.84433 0.00000 -0.00023 -0.00082 -0.00105 0.84328 D13 0.42545 0.00000 -0.00022 -0.00080 -0.00102 0.42443 D14 2.52362 0.00000 -0.00024 -0.00085 -0.00108 2.52253 D15 -1.65246 0.00000 -0.00025 -0.00086 -0.00111 -1.65356 D16 0.00216 0.00000 0.00009 -0.00008 0.00001 0.00216 D17 -2.45039 -0.00001 0.00011 -0.00018 -0.00007 -2.45046 D18 0.79013 0.00000 -0.00037 -0.00004 -0.00041 0.78972 D19 2.86848 0.00000 -0.00042 -0.00008 -0.00049 2.86798 D20 -1.30757 0.00000 -0.00041 -0.00007 -0.00049 -1.30805 D21 -2.90941 0.00000 -0.00033 -0.00009 -0.00042 -2.90983 D22 -0.83106 0.00000 -0.00038 -0.00012 -0.00050 -0.83156 D23 1.27608 0.00000 -0.00037 -0.00012 -0.00049 1.27559 D24 -0.41252 0.00000 -0.00034 0.00001 -0.00033 -0.41285 D25 1.66583 0.00000 -0.00039 -0.00003 -0.00041 1.66541 D26 -2.51022 0.00000 -0.00038 -0.00002 -0.00041 -2.51062 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-4.619589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1006 -DE/DX = 0.0 ! ! R3 R(1,5) 1.498 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5054 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1007 -DE/DX = 0.0 ! ! R6 R(2,5) 1.498 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5055 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0199 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1004 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0963 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0972 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1005 -DE/DX = 0.0 ! ! R13 R(11,13) 1.097 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.388 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.1481 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.1843 -DE/DX = 0.0 ! ! A4 A(3,1,7) 112.5095 -DE/DX = 0.0 ! ! A5 A(5,1,7) 116.6972 -DE/DX = 0.0 ! ! A6 A(1,2,4) 117.37 -DE/DX = 0.0 ! ! A7 A(1,2,11) 122.1581 -DE/DX = 0.0 ! ! A8 A(4,2,5) 119.1667 -DE/DX = 0.0 ! ! A9 A(4,2,11) 112.5078 -DE/DX = 0.0 ! ! A10 A(5,2,11) 116.7259 -DE/DX = 0.0 ! ! A11 A(1,5,6) 115.3889 -DE/DX = 0.0 ! ! A12 A(2,5,6) 115.3833 -DE/DX = 0.0 ! ! A13 A(1,7,8) 111.7034 -DE/DX = 0.0 ! ! A14 A(1,7,9) 110.9689 -DE/DX = 0.0 ! ! A15 A(1,7,10) 111.1163 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.7153 -DE/DX = 0.0 ! ! A17 A(8,7,10) 106.7202 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.4314 -DE/DX = 0.0 ! ! A19 A(2,11,12) 111.6904 -DE/DX = 0.0 ! ! A20 A(2,11,13) 111.1397 -DE/DX = 0.0 ! ! A21 A(2,11,14) 110.9535 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.7348 -DE/DX = 0.0 ! ! A23 A(12,11,14) 107.7089 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.4287 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0128 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 146.5674 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -146.6127 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -0.0325 -DE/DX = 0.0 ! ! D5 D(3,1,5,6) -0.1009 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 140.406 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -44.5119 -DE/DX = 0.0 ! ! D8 D(2,1,7,9) 75.7045 -DE/DX = 0.0 ! ! D9 D(2,1,7,10) -163.567 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) 167.4319 -DE/DX = 0.0 ! ! D11 D(3,1,7,9) -72.3517 -DE/DX = 0.0 ! ! D12 D(3,1,7,10) 48.3768 -DE/DX = 0.0 ! ! D13 D(5,1,7,8) 24.3762 -DE/DX = 0.0 ! ! D14 D(5,1,7,9) 144.5926 -DE/DX = 0.0 ! ! D15 D(5,1,7,10) -94.6789 -DE/DX = 0.0 ! ! D16 D(4,2,5,6) 0.1235 -DE/DX = 0.0 ! ! D17 D(11,2,5,6) -140.3969 -DE/DX = 0.0 ! ! D18 D(1,2,11,12) 45.271 -DE/DX = 0.0 ! ! D19 D(1,2,11,13) 164.3516 -DE/DX = 0.0 ! ! D20 D(1,2,11,14) -74.918 -DE/DX = 0.0 ! ! D21 D(4,2,11,12) -166.6968 -DE/DX = 0.0 ! ! D22 D(4,2,11,13) -47.6162 -DE/DX = 0.0 ! ! D23 D(4,2,11,14) 73.1142 -DE/DX = 0.0 ! ! D24 D(5,2,11,12) -23.6358 -DE/DX = 0.0 ! ! D25 D(5,2,11,13) 95.4448 -DE/DX = 0.0 ! ! D26 D(5,2,11,14) -143.8248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817368 0.261333 0.360195 2 6 0 0.706357 0.361560 0.489488 3 1 0 -1.424494 0.736070 1.145974 4 1 0 1.105784 0.902821 1.360774 5 7 0 -0.024403 1.125071 -0.572137 6 1 0 -0.103932 2.129215 -0.412143 7 6 0 -1.492794 -0.941755 -0.242096 8 1 0 -0.989809 -1.272121 -1.163426 9 1 0 -1.491580 -1.784403 0.459152 10 1 0 -2.532051 -0.717332 -0.512917 11 6 0 1.624095 -0.736937 0.023087 12 1 0 1.338095 -1.110978 -0.971588 13 1 0 2.658311 -0.380315 -0.058898 14 1 0 1.604088 -1.585562 0.716925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532481 0.000000 3 H 1.100648 2.260919 0.000000 4 H 2.260791 1.100748 2.544847 0.000000 5 N 1.498025 1.498001 2.250218 2.250080 0.000000 6 H 2.143473 2.143388 2.472339 2.471980 1.019916 7 C 1.505449 2.658967 2.178646 3.567108 2.556730 8 H 2.168557 2.877153 3.091134 3.936174 2.651068 9 H 2.156246 3.071971 2.613238 3.844528 3.417779 10 H 2.158761 3.557542 2.467991 4.401074 3.112275 11 C 2.659121 1.505479 3.567144 2.178729 2.557130 12 H 2.881476 2.168457 3.940502 3.090189 2.648751 13 H 3.559170 2.158988 4.400832 2.464193 3.118742 14 H 3.066223 2.156138 3.840099 2.618186 3.414849 6 7 8 9 10 6 H 0.000000 7 C 3.374716 0.000000 8 H 3.594202 1.100447 0.000000 9 H 4.242774 1.096270 1.773969 0.000000 10 H 3.742826 1.097162 1.763367 1.779364 0.000000 11 C 3.374957 3.134847 2.920056 3.315836 4.190612 12 H 3.590442 2.928264 2.341347 3.241540 3.917061 13 H 3.748668 4.192905 3.914598 4.411512 5.221070 14 H 4.241662 3.305281 3.219047 3.112739 4.401588 11 12 13 14 11 C 0.000000 12 H 1.100491 0.000000 13 H 1.097044 1.763475 0.000000 14 H 1.096346 1.773994 1.779300 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 -0.766254 0.358768 0.412938 2 6 0 0.766226 0.359016 0.412606 3 1 0 -1.272475 0.883851 1.237228 4 1 0 1.272373 0.884579 1.236769 5 7 0 -0.000338 1.154619 -0.599027 6 1 0 -0.000373 2.163968 -0.452600 7 6 0 -1.567244 -0.804931 -0.107252 8 1 0 -1.166615 -1.180932 -1.060722 9 1 0 -1.561695 -1.635901 0.607775 10 1 0 -2.608821 -0.515550 -0.294710 11 6 0 1.567604 -0.804616 -0.107224 12 1 0 1.174708 -1.172632 -1.067057 13 1 0 2.612233 -0.518896 -0.282204 14 1 0 1.551036 -1.640239 0.602308 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4213530 4.4544772 3.3682413 ********************************************************************** 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 -- -1.18880 -0.95579 -0.94529 -0.78999 -0.70838 Alpha occ. eigenvalues -- -0.66561 -0.54053 -0.53092 -0.53067 -0.49513 Alpha occ. eigenvalues -- -0.48600 -0.45452 -0.43256 -0.40737 -0.35614 Alpha virt. eigenvalues -- 0.09874 0.11060 0.14437 0.15035 0.16891 Alpha virt. eigenvalues -- 0.19733 0.20270 0.21519 0.21675 0.21696 Alpha virt. eigenvalues -- 0.22295 0.23985 0.24989 0.25523 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18880 -0.95579 -0.94529 -0.78999 -0.70838 1 1 C 1S 0.40897 0.17145 0.27917 -0.32390 -0.37760 2 1PX 0.16358 -0.08934 -0.17558 -0.14219 0.17608 3 1PY 0.08381 -0.20864 -0.08243 -0.01869 -0.12743 4 1PZ -0.09645 0.02032 -0.03196 -0.17073 -0.05773 5 2 C 1S 0.40896 0.17157 -0.27910 -0.32382 0.37763 6 1PX -0.16366 0.08950 -0.17552 0.14216 0.17584 7 1PY 0.08377 -0.20869 0.08225 -0.01863 0.12744 8 1PZ -0.09636 0.02032 0.03196 -0.17075 0.05747 9 3 H 1S 0.13211 0.06374 0.13683 -0.19015 -0.29156 10 4 H 1S 0.13212 0.06377 -0.13678 -0.19009 0.29138 11 5 N 1S 0.61478 -0.35686 -0.00014 0.40486 -0.00008 12 1PX 0.00006 0.00001 -0.11391 -0.00004 0.25211 13 1PY -0.06542 -0.15206 -0.00008 0.28432 -0.00016 14 1PZ 0.23384 -0.05535 0.00001 -0.14429 0.00000 15 6 H 1S 0.21444 -0.20115 -0.00009 0.29569 -0.00013 16 7 C 1S 0.12834 0.44371 0.47707 0.22151 0.20700 17 1PX 0.05739 0.02547 -0.00442 -0.09515 -0.09731 18 1PY 0.05927 0.00591 0.04745 -0.10665 -0.23927 19 1PZ 0.00941 0.02283 0.02740 -0.08627 -0.10029 20 8 H 1S 0.06061 0.19911 0.18684 0.14669 0.16683 21 9 H 1S 0.04373 0.20957 0.20713 0.11624 0.16504 22 10 H 1S 0.04263 0.18904 0.22358 0.14434 0.12424 23 11 C 1S 0.12829 0.44399 -0.47686 0.22143 -0.20702 24 1PX -0.05739 -0.02547 -0.00438 0.09516 -0.09748 25 1PY 0.05923 0.00593 -0.04742 -0.10661 0.23930 26 1PZ 0.00940 0.02286 -0.02735 -0.08623 0.10013 27 12 H 1S 0.06055 0.19894 -0.18697 0.14680 -0.16648 28 13 H 1S 0.04250 0.18931 -0.22360 0.14411 -0.12430 29 14 H 1S 0.04385 0.20979 -0.20673 0.11617 -0.16540 6 7 8 9 10 O O O O O Eigenvalues -- -0.66561 -0.54053 -0.53092 -0.53067 -0.49513 1 1 C 1S 0.07282 0.00053 0.07871 -0.01107 0.07074 2 1PX -0.23372 -0.20014 -0.26440 -0.05612 0.01331 3 1PY 0.11362 0.18633 -0.32257 -0.09498 -0.16932 4 1PZ 0.34077 -0.13345 -0.13426 0.29306 -0.12898 5 2 C 1S 0.07304 0.00030 0.07858 0.01272 -0.07111 6 1PX 0.23391 0.20036 0.26563 -0.04939 0.01199 7 1PY 0.11385 0.18625 -0.32458 0.08911 0.16816 8 1PZ 0.34070 -0.13169 -0.12807 -0.29677 0.12822 9 3 H 1S 0.30249 0.06259 -0.04854 0.13924 -0.10369 10 4 H 1S 0.30268 0.06356 -0.04563 -0.13993 0.10219 11 5 N 1S -0.06110 0.00087 0.13533 0.00159 0.00067 12 1PX 0.00003 -0.00107 -0.00421 0.38995 -0.07059 13 1PY 0.47166 -0.21740 0.08096 0.00002 -0.00081 14 1PZ -0.01685 0.05936 -0.28184 -0.00302 -0.00012 15 6 H 1S 0.29161 -0.15969 0.10096 0.00047 -0.00045 16 7 C 1S 0.02190 0.00788 -0.01255 -0.01113 0.03314 17 1PX -0.14355 -0.30890 0.20767 -0.01884 0.50680 18 1PY 0.01210 0.30147 0.35890 -0.16563 -0.11396 19 1PZ 0.14229 -0.19061 0.16153 0.40214 0.04650 20 8 H 1S -0.10462 -0.03286 -0.13551 -0.20242 0.13612 21 9 H 1S 0.06426 -0.24629 -0.12534 0.26386 0.10297 22 10 H 1S 0.08435 0.28488 -0.09894 -0.07285 -0.36527 23 11 C 1S 0.02177 0.00782 -0.01276 0.01092 -0.03311 24 1PX 0.14350 0.31035 -0.20778 -0.02136 0.50857 25 1PY 0.01243 0.30092 0.35519 0.17459 0.11309 26 1PZ 0.14231 -0.18863 0.16996 -0.39919 -0.04114 27 12 H 1S -0.10453 -0.03048 -0.13942 0.20147 -0.13664 28 13 H 1S 0.08555 0.28400 -0.10077 0.06867 0.36623 29 14 H 1S 0.06266 -0.24760 -0.11984 -0.26631 -0.10375 11 12 13 14 15 O O O O O Eigenvalues -- -0.48600 -0.45452 -0.43256 -0.40737 -0.35614 1 1 C 1S -0.04149 -0.02043 0.00402 0.05343 -0.00691 2 1PX 0.05499 -0.07661 -0.08226 0.38967 -0.15926 3 1PY -0.00615 -0.38311 -0.09658 -0.26792 0.11925 4 1PZ -0.09581 -0.12984 0.30502 0.08078 -0.27221 5 2 C 1S -0.04063 0.02043 -0.00403 0.05346 -0.00693 6 1PX -0.05500 -0.07657 -0.08283 -0.38950 0.15915 7 1PY -0.00806 0.38322 0.09614 -0.26823 0.11927 8 1PZ -0.09631 0.12984 -0.30506 0.08095 -0.27229 9 3 H 1S -0.10589 -0.22041 0.19046 -0.20071 -0.10059 10 4 H 1S -0.10642 0.22055 -0.19082 -0.20067 -0.10064 11 5 N 1S 0.11715 -0.00010 0.00000 -0.19272 -0.32538 12 1PX -0.00012 0.26149 0.53932 -0.00012 0.00011 13 1PY -0.21864 0.00009 0.00011 0.32607 0.21555 14 1PZ 0.02217 -0.00003 -0.00003 0.13139 0.71227 15 6 H 1S -0.14095 0.00004 0.00005 0.23895 0.14676 16 7 C 1S 0.00561 0.04723 0.00630 0.01598 0.04779 17 1PX -0.25666 0.02068 0.11876 -0.17373 0.11840 18 1PY -0.04235 0.41125 0.05722 0.16551 0.05197 19 1PZ 0.43014 0.14800 -0.31639 -0.05116 0.08811 20 8 H 1S -0.33768 -0.16628 0.22547 -0.06312 -0.02768 21 9 H 1S 0.23473 -0.14321 -0.19839 -0.12959 0.04738 22 10 H 1S 0.11809 0.07317 -0.03014 0.19146 -0.07611 23 11 C 1S 0.00597 -0.04719 -0.00634 0.01605 0.04783 24 1PX 0.25088 0.02067 0.11921 0.17316 -0.11825 25 1PY -0.04388 -0.41122 -0.05707 0.16554 0.05209 26 1PZ 0.43072 -0.14820 0.31712 -0.05185 0.08796 27 12 H 1S -0.33666 0.16495 -0.22725 -0.06031 -0.02865 28 13 H 1S 0.11812 -0.07334 0.03370 0.19065 -0.07546 29 14 H 1S 0.23259 0.14481 0.19658 -0.13174 0.04775 16 17 18 19 20 V V V V V Eigenvalues -- 0.09874 0.11060 0.14437 0.15035 0.16891 1 1 C 1S -0.09359 -0.19350 0.21335 -0.14461 0.41082 2 1PX -0.37003 -0.10680 0.50064 0.16761 -0.00265 3 1PY 0.34337 -0.24916 0.25222 0.36372 -0.21625 4 1PZ -0.34498 0.33205 -0.08953 0.18938 -0.20803 5 2 C 1S 0.09368 -0.19343 -0.21381 -0.14451 -0.41060 6 1PX -0.36990 0.10648 0.50037 -0.16925 -0.00247 7 1PY -0.34328 -0.24912 -0.25098 0.36479 0.21580 8 1PZ 0.34490 0.33235 0.09021 0.18938 0.20766 9 3 H 1S -0.00223 -0.00909 0.00797 -0.15895 -0.07931 10 4 H 1S 0.00226 -0.00908 -0.00858 -0.15889 0.07948 11 5 N 1S -0.00016 0.36483 0.00014 0.02602 -0.00007 12 1PX 0.45146 0.00025 0.37564 -0.00043 0.24194 13 1PY 0.00008 -0.09450 0.00013 0.07717 -0.00009 14 1PZ -0.00029 0.53945 -0.00013 -0.11250 -0.00001 15 6 H 1S 0.00017 -0.31452 -0.00032 -0.15090 0.00021 16 7 C 1S 0.01645 0.03042 0.06466 0.16387 -0.15111 17 1PX 0.00780 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0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 5 N 1S 1.69602 12 1PX 0.00000 1.18569 13 1PY 0.00000 0.00000 1.17022 14 1PZ 0.00000 0.00000 0.00000 1.37379 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.78622 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 7 C 1S 1.07926 17 1PX 0.00000 1.12688 18 1PY 0.00000 0.00000 1.07796 19 1PZ 0.00000 0.00000 0.00000 1.16564 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.82945 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 0.84842 22 10 H 1S 0.00000 0.84651 23 11 C 1S 0.00000 0.00000 1.07927 24 1PX 0.00000 0.00000 0.00000 1.12649 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07793 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 1.16611 27 12 H 1S 0.00000 0.82933 28 13 H 1S 0.00000 0.00000 0.84667 29 14 H 1S 0.00000 0.00000 0.00000 0.84829 Gross orbital populations: 1 1 1 C 1S 1.08752 2 1PX 0.95514 3 1PY 1.01091 4 1PZ 0.99478 5 2 C 1S 1.08752 6 1PX 0.95504 7 1PY 1.01095 8 1PZ 0.99480 9 3 H 1S 0.87158 10 4 H 1S 0.87160 11 5 N 1S 1.69602 12 1PX 1.18569 13 1PY 1.17022 14 1PZ 1.37379 15 6 H 1S 0.78622 16 7 C 1S 1.07926 17 1PX 1.12688 18 1PY 1.07796 19 1PZ 1.16564 20 8 H 1S 0.82945 21 9 H 1S 0.84842 22 10 H 1S 0.84651 23 11 C 1S 1.07927 24 1PX 1.12649 25 1PY 1.07793 26 1PZ 1.16611 27 12 H 1S 0.82933 28 13 H 1S 0.84667 29 14 H 1S 0.84829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.048356 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.048308 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871578 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871596 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.425724 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786223 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.449731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848424 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846509 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.449799 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829335 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 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 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 0.846669 0.000000 14 H 0.000000 0.848295 Mulliken charges: 1 1 C -0.048356 2 C -0.048308 3 H 0.128422 4 H 0.128404 5 N -0.425724 6 H 0.213777 7 C -0.449731 8 H 0.170547 9 H 0.151576 10 H 0.153491 11 C -0.449799 12 H 0.170665 13 H 0.153331 14 H 0.151705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080066 2 C 0.080096 5 N -0.211947 7 C 0.025883 11 C 0.025902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1179 Z= 1.8828 Tot= 1.8865 N-N= 1.192016031272D+02 E-N=-2.008438844406D+02 KE=-1.853471197139D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188797 -1.071698 2 O -0.955790 -0.942319 3 O -0.945292 -0.964999 4 O -0.789993 -0.764374 5 O -0.708385 -0.711837 6 O -0.665612 -0.640252 7 O -0.540534 -0.532086 8 O -0.530919 -0.483057 9 O -0.530671 -0.519299 10 O -0.495129 -0.495121 11 O -0.485998 -0.499848 12 O -0.454518 -0.429887 13 O -0.432555 -0.432273 14 O -0.407372 -0.408035 15 O -0.356137 -0.372270 16 V 0.098743 -0.196818 17 V 0.110602 -0.195643 18 V 0.144373 -0.157216 19 V 0.150354 -0.176381 20 V 0.168905 -0.191576 21 V 0.197332 -0.234098 22 V 0.202701 -0.228333 23 V 0.215190 -0.217314 24 V 0.216750 -0.218669 25 V 0.216956 -0.213649 26 V 0.222951 -0.211838 27 V 0.239851 -0.186412 28 V 0.249891 -0.217278 29 V 0.255228 -0.229338 Total kinetic energy from orbitals=-1.853471197139D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C4H9N1|MPG15|21-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||prod_irc_opt||0,1|C,-0.8173675111,0.2613334826,0.3601948455|C, 0.706356582,0.3615595316,0.4894875798|H,-1.4244935914,0.7360700666,1.1 459735923|H,1.1057836606,0.9028211163,1.3607735414|N,-0.0244026799,1.1 250712207,-0.5721369509|H,-0.1039321719,2.1292150603,-0.412142868|C,-1 .4927939554,-0.941754982,-0.2420962197|H,-0.9898086719,-1.2721208888,- 1.1634259571|H,-1.4915804594,-1.784403436,0.4591519709|H,-2.5320508169 ,-0.7173321671,-0.512916536|C,1.6240947058,-0.7369374702,0.0230872373| H,1.3380952472,-1.1109784561,-0.971587977|H,2.6583111237,-0.3803147507 ,-0.0588978248|H,1.6040875385,-1.5855623271,0.7169245664||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0246024|RMSD=8.465e-009|RMSF=2.075e-005|Di pole=-0.0587553,-0.0607322,0.7373904|PG=C01 [X(C4H9N1)]||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 09:44:13 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\prod_irc_opt.chk" ------------ prod_irc_opt ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8173675111,0.2613334826,0.3601948455 C,0,0.706356582,0.3615595316,0.4894875798 H,0,-1.4244935914,0.7360700666,1.1459735923 H,0,1.1057836606,0.9028211163,1.3607735414 N,0,-0.0244026799,1.1250712207,-0.5721369509 H,0,-0.1039321719,2.1292150603,-0.412142868 C,0,-1.4927939554,-0.941754982,-0.2420962197 H,0,-0.9898086719,-1.2721208888,-1.1634259571 H,0,-1.4915804594,-1.784403436,0.4591519709 H,0,-2.5320508169,-0.7173321671,-0.512916536 C,0,1.6240947058,-0.7369374702,0.0230872373 H,0,1.3380952472,-1.1109784561,-0.971587977 H,0,2.6583111237,-0.3803147507,-0.0588978248 H,0,1.6040875385,-1.5855623271,0.7169245664 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1006 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.498 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.5054 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1007 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.498 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5055 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0199 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1004 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0963 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0972 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1005 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.097 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.388 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.1481 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.1843 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 112.5095 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 116.6972 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 117.37 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 122.1581 calculate D2E/DX2 analytically ! ! A8 A(4,2,5) 119.1667 calculate D2E/DX2 analytically ! ! A9 A(4,2,11) 112.5078 calculate D2E/DX2 analytically ! ! A10 A(5,2,11) 116.7259 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 115.3889 calculate D2E/DX2 analytically ! ! A12 A(2,5,6) 115.3833 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 111.7034 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 110.9689 calculate D2E/DX2 analytically ! ! A15 A(1,7,10) 111.1163 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.7153 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 106.7202 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.4314 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 111.6904 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 111.1397 calculate D2E/DX2 analytically ! ! A21 A(2,11,14) 110.9535 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.7348 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 107.7089 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.4287 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0128 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) 146.5674 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) -146.6127 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) -0.0325 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,6) -0.1009 calculate D2E/DX2 analytically ! ! D6 D(7,1,5,6) 140.406 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -44.5119 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,9) 75.7045 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,10) -163.567 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) 167.4319 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,9) -72.3517 calculate D2E/DX2 analytically ! ! D12 D(3,1,7,10) 48.3768 calculate D2E/DX2 analytically ! ! D13 D(5,1,7,8) 24.3762 calculate D2E/DX2 analytically ! ! D14 D(5,1,7,9) 144.5926 calculate D2E/DX2 analytically ! ! D15 D(5,1,7,10) -94.6789 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,6) 0.1235 calculate D2E/DX2 analytically ! ! D17 D(11,2,5,6) -140.3969 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,12) 45.271 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,13) 164.3516 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,14) -74.918 calculate D2E/DX2 analytically ! ! D21 D(4,2,11,12) -166.6968 calculate D2E/DX2 analytically ! ! D22 D(4,2,11,13) -47.6162 calculate D2E/DX2 analytically ! ! D23 D(4,2,11,14) 73.1142 calculate D2E/DX2 analytically ! ! D24 D(5,2,11,12) -23.6358 calculate D2E/DX2 analytically ! ! D25 D(5,2,11,13) 95.4448 calculate D2E/DX2 analytically ! ! D26 D(5,2,11,14) -143.8248 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817368 0.261333 0.360195 2 6 0 0.706357 0.361560 0.489488 3 1 0 -1.424494 0.736070 1.145974 4 1 0 1.105784 0.902821 1.360774 5 7 0 -0.024403 1.125071 -0.572137 6 1 0 -0.103932 2.129215 -0.412143 7 6 0 -1.492794 -0.941755 -0.242096 8 1 0 -0.989809 -1.272121 -1.163426 9 1 0 -1.491580 -1.784403 0.459152 10 1 0 -2.532051 -0.717332 -0.512917 11 6 0 1.624095 -0.736937 0.023087 12 1 0 1.338095 -1.110978 -0.971588 13 1 0 2.658311 -0.380315 -0.058898 14 1 0 1.604088 -1.585562 0.716925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532481 0.000000 3 H 1.100648 2.260919 0.000000 4 H 2.260791 1.100748 2.544847 0.000000 5 N 1.498025 1.498001 2.250218 2.250080 0.000000 6 H 2.143473 2.143388 2.472339 2.471980 1.019916 7 C 1.505449 2.658967 2.178646 3.567108 2.556730 8 H 2.168557 2.877153 3.091134 3.936174 2.651068 9 H 2.156246 3.071971 2.613238 3.844528 3.417779 10 H 2.158761 3.557542 2.467991 4.401074 3.112275 11 C 2.659121 1.505479 3.567144 2.178729 2.557130 12 H 2.881476 2.168457 3.940502 3.090189 2.648751 13 H 3.559170 2.158988 4.400832 2.464193 3.118742 14 H 3.066223 2.156138 3.840099 2.618186 3.414849 6 7 8 9 10 6 H 0.000000 7 C 3.374716 0.000000 8 H 3.594202 1.100447 0.000000 9 H 4.242774 1.096270 1.773969 0.000000 10 H 3.742826 1.097162 1.763367 1.779364 0.000000 11 C 3.374957 3.134847 2.920056 3.315836 4.190612 12 H 3.590442 2.928264 2.341347 3.241540 3.917061 13 H 3.748668 4.192905 3.914598 4.411512 5.221070 14 H 4.241662 3.305281 3.219047 3.112739 4.401588 11 12 13 14 11 C 0.000000 12 H 1.100491 0.000000 13 H 1.097044 1.763475 0.000000 14 H 1.096346 1.773994 1.779300 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 -0.766254 0.358768 0.412938 2 6 0 0.766226 0.359016 0.412606 3 1 0 -1.272475 0.883851 1.237228 4 1 0 1.272373 0.884579 1.236769 5 7 0 -0.000338 1.154619 -0.599027 6 1 0 -0.000373 2.163968 -0.452600 7 6 0 -1.567244 -0.804931 -0.107252 8 1 0 -1.166615 -1.180932 -1.060722 9 1 0 -1.561695 -1.635901 0.607775 10 1 0 -2.608821 -0.515550 -0.294710 11 6 0 1.567604 -0.804616 -0.107224 12 1 0 1.174708 -1.172632 -1.067057 13 1 0 2.612233 -0.518896 -0.282204 14 1 0 1.551036 -1.640239 0.602308 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4213530 4.4544772 3.3682413 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.448010682299 0.677973800917 0.780338981681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.447957970020 0.678441531457 0.779712279314 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 H3 Shell 3 S 6 bf 9 - 9 -2.404628397221 1.670235953376 2.338021913018 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 10 - 10 2.404435819937 1.671612754396 2.337154114668 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 N5 Shell 5 SP 6 bf 11 - 14 -0.000638082499 2.181912878437 -1.131997371364 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 H6 Shell 6 S 6 bf 15 - 15 -0.000705690442 4.089307659048 -0.855290968025 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.961661246780 -1.521098748927 -0.202677846848 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 H8 Shell 8 S 6 bf 20 - 20 -2.204583425366 -2.231637725417 -2.004474466168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.951176298840 -3.091405695522 1.148527761661 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.929956578843 -0.974248766707 -0.556920902039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.962341531505 -1.520504496628 -0.202623588110 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 2.219877023953 -2.215953412624 -2.016444562708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 4.936405304062 -0.980571349301 -0.533287346509 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 2.931033385572 -3.099602087230 1.138197099433 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 119.2016031272 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Extension\prod_irc_opt.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) = 0.246023852070E-01 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 1.0013 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=2.33D-01 Max=1.65D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=2.49D-02 Max=9.83D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.48D-03 Max=2.19D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.94D-04 Max=2.67D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.03D-05 Max=2.55D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=6.56D-06 Max=3.63D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=7.89D-07 Max=4.49D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=9.68D-08 Max=4.18D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=6.44D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.31D-09 Max=7.90D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 33.93 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 -- -1.18880 -0.95579 -0.94529 -0.78999 -0.70838 Alpha occ. eigenvalues -- -0.66561 -0.54053 -0.53092 -0.53067 -0.49513 Alpha occ. eigenvalues -- -0.48600 -0.45452 -0.43256 -0.40737 -0.35614 Alpha virt. eigenvalues -- 0.09874 0.11060 0.14437 0.15035 0.16891 Alpha virt. eigenvalues -- 0.19733 0.20270 0.21519 0.21675 0.21696 Alpha virt. eigenvalues -- 0.22295 0.23985 0.24989 0.25523 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18880 -0.95579 -0.94529 -0.78999 -0.70838 1 1 C 1S 0.40897 0.17145 0.27917 -0.32390 -0.37760 2 1PX 0.16358 -0.08934 -0.17558 -0.14219 0.17608 3 1PY 0.08381 -0.20864 -0.08243 -0.01869 -0.12743 4 1PZ -0.09645 0.02032 -0.03196 -0.17073 -0.05773 5 2 C 1S 0.40896 0.17157 -0.27910 -0.32382 0.37763 6 1PX -0.16366 0.08950 -0.17552 0.14216 0.17584 7 1PY 0.08377 -0.20869 0.08225 -0.01863 0.12744 8 1PZ -0.09636 0.02032 0.03196 -0.17075 0.05747 9 3 H 1S 0.13211 0.06374 0.13683 -0.19015 -0.29156 10 4 H 1S 0.13212 0.06377 -0.13678 -0.19009 0.29138 11 5 N 1S 0.61478 -0.35686 -0.00014 0.40486 -0.00008 12 1PX 0.00006 0.00001 -0.11391 -0.00004 0.25211 13 1PY -0.06542 -0.15206 -0.00008 0.28432 -0.00016 14 1PZ 0.23384 -0.05535 0.00001 -0.14429 0.00000 15 6 H 1S 0.21444 -0.20115 -0.00009 0.29569 -0.00013 16 7 C 1S 0.12834 0.44371 0.47707 0.22151 0.20700 17 1PX 0.05739 0.02547 -0.00442 -0.09515 -0.09731 18 1PY 0.05927 0.00591 0.04745 -0.10665 -0.23927 19 1PZ 0.00941 0.02283 0.02740 -0.08627 -0.10029 20 8 H 1S 0.06061 0.19911 0.18684 0.14669 0.16683 21 9 H 1S 0.04373 0.20957 0.20713 0.11624 0.16504 22 10 H 1S 0.04263 0.18904 0.22358 0.14434 0.12424 23 11 C 1S 0.12829 0.44399 -0.47686 0.22143 -0.20702 24 1PX -0.05739 -0.02547 -0.00438 0.09516 -0.09748 25 1PY 0.05923 0.00593 -0.04742 -0.10661 0.23930 26 1PZ 0.00940 0.02286 -0.02735 -0.08623 0.10013 27 12 H 1S 0.06055 0.19894 -0.18697 0.14680 -0.16648 28 13 H 1S 0.04250 0.18931 -0.22360 0.14411 -0.12430 29 14 H 1S 0.04385 0.20979 -0.20673 0.11617 -0.16540 6 7 8 9 10 O O O O O Eigenvalues -- -0.66561 -0.54053 -0.53092 -0.53067 -0.49513 1 1 C 1S 0.07282 0.00053 0.07871 -0.01107 0.07074 2 1PX -0.23372 -0.20014 -0.26440 -0.05612 0.01331 3 1PY 0.11362 0.18633 -0.32257 -0.09498 -0.16932 4 1PZ 0.34077 -0.13345 -0.13426 0.29306 -0.12898 5 2 C 1S 0.07304 0.00030 0.07858 0.01272 -0.07111 6 1PX 0.23391 0.20036 0.26563 -0.04939 0.01199 7 1PY 0.11385 0.18625 -0.32458 0.08911 0.16816 8 1PZ 0.34070 -0.13169 -0.12807 -0.29677 0.12822 9 3 H 1S 0.30249 0.06259 -0.04854 0.13924 -0.10369 10 4 H 1S 0.30268 0.06356 -0.04563 -0.13993 0.10219 11 5 N 1S -0.06110 0.00087 0.13533 0.00159 0.00067 12 1PX 0.00003 -0.00107 -0.00421 0.38995 -0.07059 13 1PY 0.47166 -0.21740 0.08096 0.00002 -0.00081 14 1PZ -0.01685 0.05936 -0.28184 -0.00302 -0.00012 15 6 H 1S 0.29161 -0.15969 0.10096 0.00047 -0.00045 16 7 C 1S 0.02190 0.00788 -0.01255 -0.01113 0.03314 17 1PX -0.14355 -0.30890 0.20767 -0.01884 0.50680 18 1PY 0.01210 0.30147 0.35890 -0.16563 -0.11396 19 1PZ 0.14229 -0.19061 0.16153 0.40214 0.04650 20 8 H 1S -0.10462 -0.03286 -0.13551 -0.20242 0.13612 21 9 H 1S 0.06426 -0.24629 -0.12534 0.26386 0.10297 22 10 H 1S 0.08435 0.28488 -0.09894 -0.07285 -0.36527 23 11 C 1S 0.02177 0.00782 -0.01276 0.01092 -0.03311 24 1PX 0.14350 0.31035 -0.20778 -0.02136 0.50857 25 1PY 0.01243 0.30092 0.35519 0.17459 0.11309 26 1PZ 0.14231 -0.18863 0.16996 -0.39919 -0.04114 27 12 H 1S -0.10453 -0.03048 -0.13942 0.20147 -0.13664 28 13 H 1S 0.08555 0.28400 -0.10077 0.06867 0.36623 29 14 H 1S 0.06266 -0.24760 -0.11984 -0.26631 -0.10375 11 12 13 14 15 O O O O O Eigenvalues -- -0.48600 -0.45452 -0.43256 -0.40737 -0.35614 1 1 C 1S -0.04149 -0.02043 0.00402 0.05343 -0.00691 2 1PX 0.05499 -0.07661 -0.08226 0.38967 -0.15926 3 1PY -0.00615 -0.38311 -0.09658 -0.26792 0.11925 4 1PZ -0.09581 -0.12984 0.30502 0.08078 -0.27221 5 2 C 1S -0.04063 0.02043 -0.00403 0.05346 -0.00693 6 1PX -0.05500 -0.07657 -0.08283 -0.38950 0.15915 7 1PY -0.00806 0.38322 0.09614 -0.26823 0.11927 8 1PZ -0.09631 0.12984 -0.30506 0.08095 -0.27229 9 3 H 1S -0.10589 -0.22041 0.19046 -0.20071 -0.10059 10 4 H 1S -0.10642 0.22055 -0.19082 -0.20067 -0.10064 11 5 N 1S 0.11715 -0.00010 0.00000 -0.19272 -0.32538 12 1PX -0.00012 0.26149 0.53932 -0.00012 0.00011 13 1PY -0.21864 0.00009 0.00011 0.32607 0.21555 14 1PZ 0.02217 -0.00003 -0.00003 0.13139 0.71227 15 6 H 1S -0.14095 0.00004 0.00005 0.23895 0.14676 16 7 C 1S 0.00561 0.04723 0.00630 0.01598 0.04779 17 1PX -0.25666 0.02068 0.11876 -0.17373 0.11840 18 1PY -0.04235 0.41125 0.05722 0.16551 0.05197 19 1PZ 0.43014 0.14800 -0.31639 -0.05116 0.08811 20 8 H 1S -0.33768 -0.16628 0.22547 -0.06312 -0.02768 21 9 H 1S 0.23473 -0.14321 -0.19839 -0.12959 0.04738 22 10 H 1S 0.11809 0.07317 -0.03014 0.19146 -0.07611 23 11 C 1S 0.00597 -0.04719 -0.00634 0.01605 0.04783 24 1PX 0.25088 0.02067 0.11921 0.17316 -0.11825 25 1PY -0.04388 -0.41122 -0.05707 0.16554 0.05209 26 1PZ 0.43072 -0.14820 0.31712 -0.05185 0.08796 27 12 H 1S -0.33666 0.16495 -0.22725 -0.06031 -0.02865 28 13 H 1S 0.11812 -0.07334 0.03370 0.19065 -0.07546 29 14 H 1S 0.23259 0.14481 0.19658 -0.13174 0.04775 16 17 18 19 20 V V V V V Eigenvalues -- 0.09874 0.11060 0.14437 0.15035 0.16891 1 1 C 1S -0.09359 -0.19350 0.21335 -0.14461 0.41082 2 1PX -0.37003 -0.10680 0.50064 0.16761 -0.00265 3 1PY 0.34337 -0.24916 0.25222 0.36372 -0.21625 4 1PZ -0.34498 0.33205 -0.08953 0.18938 -0.20803 5 2 C 1S 0.09368 -0.19343 -0.21381 -0.14451 -0.41060 6 1PX -0.36990 0.10648 0.50037 -0.16925 -0.00247 7 1PY -0.34328 -0.24912 -0.25098 0.36479 0.21580 8 1PZ 0.34490 0.33235 0.09021 0.18938 0.20766 9 3 H 1S -0.00223 -0.00909 0.00797 -0.15895 -0.07931 10 4 H 1S 0.00226 -0.00908 -0.00858 -0.15889 0.07948 11 5 N 1S -0.00016 0.36483 0.00014 0.02602 -0.00007 12 1PX 0.45146 0.00025 0.37564 -0.00043 0.24194 13 1PY 0.00008 -0.09450 0.00013 0.07717 -0.00009 14 1PZ -0.00029 0.53945 -0.00013 -0.11250 -0.00001 15 6 H 1S 0.00017 -0.31452 -0.00032 -0.15090 0.00021 16 7 C 1S 0.01645 0.03042 0.06466 0.16387 -0.15111 17 1PX 0.00780 0.02193 0.13733 0.22591 -0.20556 18 1PY 0.02975 0.02440 0.15380 0.35091 -0.32669 19 1PZ 0.00240 0.02324 0.05158 0.16016 -0.15873 20 8 H 1S -0.00861 0.04767 -0.02718 0.07521 -0.09202 21 9 H 1S 0.08014 -0.08871 0.05506 0.04641 -0.02522 22 10 H 1S -0.08870 0.00556 0.09526 0.02792 -0.00691 23 11 C 1S -0.01648 0.03048 -0.06408 0.16424 0.15090 24 1PX 0.00781 -0.02208 0.13665 -0.22649 -0.20496 25 1PY -0.02977 0.02458 -0.15276 0.35201 0.32646 26 1PZ -0.00224 0.02310 -0.05106 0.16033 0.15834 27 12 H 1S 0.00996 0.04826 0.02710 0.07516 0.09196 28 13 H 1S 0.08800 0.00462 -0.09581 0.02785 0.00598 29 14 H 1S -0.08078 -0.08834 -0.05408 0.04712 0.02598 21 22 23 24 25 V V V V V Eigenvalues -- 0.19733 0.20270 0.21519 0.21675 0.21696 1 1 C 1S -0.32503 -0.22527 -0.02787 -0.11817 0.01889 2 1PX 0.20527 0.11354 0.01547 0.09314 0.06662 3 1PY -0.08326 -0.20500 -0.04750 -0.05274 -0.06311 4 1PZ -0.15637 -0.29290 0.03089 -0.05444 0.03416 5 2 C 1S -0.32695 0.22236 -0.02876 -0.11984 0.00076 6 1PX -0.20592 0.11173 -0.01779 -0.08133 0.08113 7 1PY -0.08490 0.20410 -0.04976 -0.04233 0.07073 8 1PZ -0.15848 0.29172 0.02851 -0.06055 -0.02396 9 3 H 1S 0.45877 0.49715 0.02863 0.15769 0.01840 10 4 H 1S 0.46255 -0.49314 0.03263 0.15385 -0.04454 11 5 N 1S -0.03604 -0.00012 0.03973 -0.05420 0.00466 12 1PX 0.00018 -0.01645 -0.00001 -0.00277 -0.03043 13 1PY -0.09092 -0.00049 0.03127 -0.14150 0.01179 14 1PZ 0.05422 0.00037 0.04506 0.01732 -0.00115 15 6 H 1S 0.11703 0.00057 -0.06403 0.18482 -0.01551 16 7 C 1S 0.03732 -0.00084 -0.01388 0.02091 -0.02791 17 1PX 0.20700 0.09397 -0.12206 -0.33264 -0.22083 18 1PY 0.05906 -0.04883 0.25969 0.18481 0.27485 19 1PZ -0.00839 -0.10175 -0.35299 0.20876 -0.27176 20 8 H 1S -0.13107 -0.18356 -0.16635 0.35740 -0.04773 21 9 H 1S 0.01295 0.03364 0.44117 -0.01310 0.40865 22 10 H 1S 0.16879 0.09305 -0.24099 -0.35563 -0.31311 23 11 C 1S 0.03747 0.00129 -0.01385 0.02478 0.02387 24 1PX -0.20829 0.09334 0.12663 0.29297 -0.27194 25 1PY 0.05847 0.05065 0.26191 0.13703 -0.29900 26 1PZ -0.00938 0.10021 -0.35303 0.25183 0.23028 27 12 H 1S -0.13170 0.18165 -0.16929 0.36025 -0.00784 28 13 H 1S 0.17087 -0.09488 -0.24131 -0.30303 0.36255 29 14 H 1S 0.01086 -0.02967 0.44375 -0.07594 -0.39943 26 27 28 29 V V V V Eigenvalues -- 0.22295 0.23985 0.24989 0.25523 1 1 C 1S -0.02325 -0.02273 -0.04668 -0.01055 2 1PX 0.12640 -0.09947 -0.00206 0.03326 3 1PY -0.05037 -0.01416 0.06274 0.08508 4 1PZ -0.14215 0.17267 0.12384 0.07418 5 2 C 1S 0.02284 -0.02271 -0.04671 0.01058 6 1PX 0.12598 0.09956 0.00203 0.03332 7 1PY 0.04992 -0.01419 0.06281 -0.08494 8 1PZ 0.14197 0.17266 0.12388 -0.07408 9 3 H 1S 0.16539 -0.12793 -0.06024 -0.03882 10 4 H 1S -0.16471 -0.12794 -0.06023 0.03870 11 5 N 1S 0.00012 -0.09618 -0.05589 0.00000 12 1PX 0.04718 0.00007 0.00006 -0.01641 13 1PY 0.00018 -0.52182 -0.31353 0.00001 14 1PZ 0.00007 0.06459 0.00191 0.00003 15 6 H 1S -0.00025 0.57001 0.32877 -0.00002 16 7 C 1S 0.09064 -0.21607 0.39663 0.43622 17 1PX -0.29383 0.09784 -0.02468 -0.03683 18 1PY 0.00247 0.07667 -0.08483 -0.09968 19 1PZ 0.29413 -0.00618 -0.09016 -0.12646 20 8 H 1S 0.33166 0.10289 -0.30373 -0.38298 21 9 H 1S -0.24502 0.17119 -0.22203 -0.23227 22 10 H 1S -0.28601 0.18880 -0.23417 -0.25871 23 11 C 1S -0.09106 -0.21636 0.39709 -0.43560 24 1PX -0.29112 -0.09782 0.02436 -0.03746 25 1PY 0.00038 0.07690 -0.08501 0.09910 26 1PZ -0.29601 -0.00655 -0.09065 0.12623 27 12 H 1S -0.33098 0.10295 -0.30475 0.38236 28 13 H 1S 0.28669 0.18931 -0.23358 0.25811 29 14 H 1S 0.24430 0.17113 -0.22250 0.23239 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08752 2 1PX -0.06674 0.95514 3 1PY -0.01144 -0.06977 1.01091 4 1PZ 0.09615 0.04188 0.03759 0.99478 5 2 C 1S 0.18306 0.38402 -0.09817 0.07972 1.08752 6 1PX -0.38398 -0.64547 0.19781 -0.18952 0.06679 7 1PY -0.09831 -0.19813 0.14665 -0.06195 -0.01140 8 1PZ 0.07987 0.18983 -0.06193 0.12372 0.09610 9 3 H 1S 0.56767 -0.35758 0.40341 0.59386 -0.01062 10 4 H 1S -0.01060 -0.02627 0.01751 -0.02061 0.56760 11 5 N 1S 0.10485 0.07262 0.15978 -0.22518 0.10487 12 1PX -0.27954 -0.04313 -0.39776 0.48742 0.27972 13 1PY -0.15867 -0.09002 -0.10460 0.24461 -0.15864 14 1PZ 0.22142 0.13888 0.36764 -0.32228 0.22131 15 6 H 1S 0.00826 0.02011 -0.04079 0.04990 0.00824 16 7 C 1S 0.22854 -0.20997 -0.33106 -0.16856 0.00251 17 1PX 0.27311 -0.11893 -0.33597 -0.15523 -0.01427 18 1PY 0.37704 -0.31747 -0.38371 -0.25177 0.01949 19 1PZ 0.15512 -0.13220 -0.22788 -0.00351 -0.00301 20 8 H 1S 0.01855 0.00660 0.00727 -0.01450 -0.00405 21 9 H 1S -0.00829 0.00146 -0.01608 0.02382 -0.01481 22 10 H 1S -0.00738 -0.01813 0.00860 -0.00656 0.03750 23 11 C 1S 0.00251 -0.00824 0.02469 -0.01302 0.22855 24 1PX 0.01422 0.03786 -0.02577 0.02776 -0.27321 25 1PY 0.01947 -0.00113 0.02300 -0.01468 0.37710 26 1PZ -0.00309 -0.01933 0.01217 -0.00977 0.15498 27 12 H 1S -0.00370 -0.00469 0.00487 -0.00599 0.01858 28 13 H 1S 0.03742 0.06680 -0.02742 0.02312 -0.00763 29 14 H 1S -0.01512 -0.02833 0.00689 -0.00518 -0.00808 6 7 8 9 10 6 1PX 0.95504 7 1PY 0.06975 1.01095 8 1PZ -0.04188 0.03756 0.99480 9 3 H 1S 0.02628 0.01753 -0.02063 0.87158 10 4 H 1S 0.35755 0.40371 0.59375 -0.00325 0.87160 11 5 N 1S -0.07277 0.15970 -0.22517 0.03134 0.03132 12 1PX -0.04350 0.39784 -0.48767 0.03560 -0.03560 13 1PY 0.09016 -0.10444 0.24448 -0.02223 -0.02223 14 1PZ -0.13908 0.36735 -0.32207 -0.06734 -0.06735 15 6 H 1S -0.02007 -0.04074 0.04990 -0.03012 -0.03011 16 7 C 1S 0.00821 0.02468 -0.01300 -0.01407 0.02290 17 1PX 0.03787 0.02579 -0.02775 -0.00950 0.02714 18 1PY 0.00111 0.02298 -0.01470 -0.03022 0.03219 19 1PZ 0.01932 0.01218 -0.00984 -0.02096 0.01366 20 8 H 1S 0.00537 0.00506 -0.00628 0.06221 0.00445 21 9 H 1S 0.02777 0.00670 -0.00499 0.00719 0.00489 22 10 H 1S -0.06695 -0.02745 0.02319 -0.00933 -0.00910 23 11 C 1S 0.21005 -0.33100 -0.16850 0.02287 -0.01407 24 1PX -0.11909 0.33592 0.15515 -0.02710 0.00954 25 1PY 0.31761 -0.38371 -0.25176 0.03221 -0.03021 26 1PZ 0.13220 -0.22765 -0.00340 0.01371 -0.02097 27 12 H 1S -0.00646 0.00742 -0.01475 0.00435 0.06206 28 13 H 1S 0.01814 0.00845 -0.00624 -0.00908 -0.00965 29 14 H 1S -0.00162 -0.01613 0.02377 0.00499 0.00767 11 12 13 14 15 11 5 N 1S 1.69602 12 1PX -0.00008 1.18569 13 1PY -0.09498 0.00003 1.17022 14 1PZ -0.37290 0.00001 0.19989 1.37379 15 6 H 1S 0.41744 -0.00003 0.84285 0.21713 0.78622 16 7 C 1S -0.02169 0.01394 0.01781 0.02684 0.03517 17 1PX -0.02104 0.00366 0.01238 0.01420 0.03861 18 1PY -0.02979 0.02858 0.01744 0.00756 0.04955 19 1PZ 0.01591 -0.01462 0.00248 0.03702 0.00081 20 8 H 1S -0.01004 0.02200 0.00286 -0.02983 0.01128 21 9 H 1S 0.03116 -0.06004 -0.02298 0.04520 -0.02013 22 10 H 1S 0.00036 0.01235 -0.00038 -0.00823 0.00188 23 11 C 1S -0.02170 -0.01397 0.01783 0.02689 0.03517 24 1PX 0.02105 0.00374 -0.01238 -0.01418 -0.03859 25 1PY -0.02982 -0.02860 0.01749 0.00761 0.04958 26 1PZ 0.01607 0.01467 0.00240 0.03693 0.00068 27 12 H 1S -0.01017 -0.02247 0.00295 -0.03034 0.01142 28 13 H 1S 0.00071 -0.01173 -0.00066 -0.00769 0.00162 29 14 H 1S 0.03100 0.05995 -0.02284 0.04512 -0.02003 16 17 18 19 20 16 7 C 1S 1.07926 17 1PX -0.02535 1.12688 18 1PY -0.03882 -0.06924 1.07796 19 1PZ -0.01602 -0.03727 -0.02765 1.16564 20 8 H 1S 0.49508 0.33011 -0.27357 -0.73028 0.82945 21 9 H 1S 0.50467 0.01841 -0.62260 0.56875 0.02662 22 10 H 1S 0.50219 -0.79720 0.25063 -0.12794 0.03064 23 11 C 1S -0.01609 -0.01143 -0.00271 0.00664 -0.00086 24 1PX 0.01135 0.00229 0.00587 -0.00588 -0.00822 25 1PY -0.00276 -0.00589 -0.01693 -0.00742 -0.00128 26 1PZ 0.00659 0.00597 -0.00751 -0.01625 -0.00183 27 12 H 1S -0.00102 0.00787 -0.00120 -0.00167 0.02635 28 13 H 1S 0.00514 0.00024 -0.00165 -0.00416 0.00036 29 14 H 1S 0.00319 0.00807 0.00377 0.00233 0.00311 21 22 23 24 25 21 9 H 1S 0.84842 22 10 H 1S 0.02140 0.84651 23 11 C 1S 0.00321 0.00506 1.07927 24 1PX -0.00797 -0.00011 0.02538 1.12649 25 1PY 0.00383 -0.00166 -0.03879 0.06906 1.07793 26 1PZ 0.00214 -0.00400 -0.01607 0.03726 -0.02777 27 12 H 1S 0.00290 0.00043 0.49505 -0.32401 -0.26738 28 13 H 1S -0.00254 0.00419 0.50234 0.79951 0.24791 29 14 H 1S 0.00508 -0.00257 0.50456 -0.02696 -0.62628 26 27 28 29 26 1PZ 1.16611 27 12 H 1S -0.73526 0.82933 28 13 H 1S -0.11824 0.03056 0.84667 29 14 H 1S 0.56440 0.02670 0.02139 0.84829 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08752 2 1PX 0.00000 0.95514 3 1PY 0.00000 0.00000 1.01091 4 1PZ 0.00000 0.00000 0.00000 0.99478 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08752 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 5 N 1S 1.69602 12 1PX 0.00000 1.18569 13 1PY 0.00000 0.00000 1.17022 14 1PZ 0.00000 0.00000 0.00000 1.37379 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.78622 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 7 C 1S 1.07926 17 1PX 0.00000 1.12688 18 1PY 0.00000 0.00000 1.07796 19 1PZ 0.00000 0.00000 0.00000 1.16564 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.82945 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 0.84842 22 10 H 1S 0.00000 0.84651 23 11 C 1S 0.00000 0.00000 1.07927 24 1PX 0.00000 0.00000 0.00000 1.12649 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07793 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 1.16611 27 12 H 1S 0.00000 0.82933 28 13 H 1S 0.00000 0.00000 0.84667 29 14 H 1S 0.00000 0.00000 0.00000 0.84829 Gross orbital populations: 1 1 1 C 1S 1.08752 2 1PX 0.95514 3 1PY 1.01091 4 1PZ 0.99478 5 2 C 1S 1.08752 6 1PX 0.95504 7 1PY 1.01095 8 1PZ 0.99480 9 3 H 1S 0.87158 10 4 H 1S 0.87160 11 5 N 1S 1.69602 12 1PX 1.18569 13 1PY 1.17022 14 1PZ 1.37379 15 6 H 1S 0.78622 16 7 C 1S 1.07926 17 1PX 1.12688 18 1PY 1.07796 19 1PZ 1.16564 20 8 H 1S 0.82945 21 9 H 1S 0.84842 22 10 H 1S 0.84651 23 11 C 1S 1.07927 24 1PX 1.12649 25 1PY 1.07793 26 1PZ 1.16611 27 12 H 1S 0.82933 28 13 H 1S 0.84667 29 14 H 1S 0.84829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.048356 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.048308 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871578 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871596 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.425724 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786223 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.449731 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829453 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848424 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846509 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.449799 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829335 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 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 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 0.846669 0.000000 14 H 0.000000 0.848295 Mulliken charges: 1 1 C -0.048356 2 C -0.048308 3 H 0.128422 4 H 0.128404 5 N -0.425724 6 H 0.213777 7 C -0.449731 8 H 0.170547 9 H 0.151576 10 H 0.153491 11 C -0.449799 12 H 0.170665 13 H 0.153331 14 H 0.151705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080066 2 C 0.080096 5 N -0.211947 7 C 0.025883 11 C 0.025902 APT charges: 1 1 C 0.096984 2 C 0.096976 3 H 0.086796 4 H 0.086789 5 N -0.434467 6 H 0.162700 7 C -0.586793 8 H 0.188960 9 H 0.171831 10 H 0.178102 11 C -0.586818 12 H 0.189085 13 H 0.177991 14 H 0.171856 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.183780 2 C 0.183765 5 N -0.271767 7 C -0.047901 11 C -0.047886 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1179 Z= 1.8828 Tot= 1.8865 N-N= 1.192016031272D+02 E-N=-2.008438844409D+02 KE=-1.853471197090D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188797 -1.071698 2 O -0.955790 -0.942319 3 O -0.945292 -0.964999 4 O -0.789993 -0.764374 5 O -0.708385 -0.711837 6 O -0.665612 -0.640252 7 O -0.540534 -0.532086 8 O -0.530919 -0.483057 9 O -0.530671 -0.519299 10 O -0.495129 -0.495121 11 O -0.485998 -0.499848 12 O -0.454518 -0.429887 13 O -0.432555 -0.432273 14 O -0.407372 -0.408035 15 O -0.356137 -0.372270 16 V 0.098743 -0.196818 17 V 0.110602 -0.195643 18 V 0.144373 -0.157216 19 V 0.150354 -0.176381 20 V 0.168905 -0.191576 21 V 0.197332 -0.234098 22 V 0.202701 -0.228333 23 V 0.215190 -0.217314 24 V 0.216750 -0.218669 25 V 0.216956 -0.213649 26 V 0.222951 -0.211838 27 V 0.239851 -0.186412 28 V 0.249891 -0.217278 29 V 0.255228 -0.229338 Total kinetic energy from orbitals=-1.853471197090D+01 Exact polarizability: 41.191 -0.001 32.781 0.000 -2.887 27.817 Approx polarizability: 26.313 -0.001 22.355 -0.001 -2.892 20.373 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8777 -0.4849 -0.0848 -0.0039 0.6109 2.1180 Low frequencies --- 79.7156 89.3209 216.7592 Diagonal vibrational polarizability: 5.9766015 6.1472497 6.4781738 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 -- 79.7155 89.3209 216.7592 Red. masses -- 1.0362 1.0401 2.5517 Frc consts -- 0.0039 0.0049 0.0706 IR Inten -- 0.0012 0.0350 1.3273 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 0.06 0.00 2 6 0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 0.06 0.00 3 1 0.01 -0.01 0.02 0.00 0.03 -0.02 -0.08 0.02 -0.04 4 1 0.01 0.01 -0.02 0.00 0.03 -0.02 0.08 0.02 -0.04 5 7 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.10 0.02 6 1 -0.03 0.00 0.00 0.00 0.00 -0.04 0.00 0.10 0.08 7 6 0.00 -0.01 0.03 0.02 -0.01 0.02 0.23 -0.09 -0.01 8 1 0.22 -0.27 0.22 -0.21 0.24 -0.18 0.41 -0.13 0.08 9 1 -0.32 0.14 0.21 0.39 -0.15 -0.15 0.26 -0.02 0.07 10 1 0.10 0.10 -0.34 -0.08 -0.15 0.40 0.21 -0.27 -0.18 11 6 0.00 0.01 -0.03 -0.02 -0.01 0.02 -0.23 -0.09 -0.01 12 1 0.24 0.28 -0.23 0.20 0.23 -0.17 -0.41 -0.13 0.08 13 1 0.10 -0.11 0.36 0.08 -0.15 0.39 -0.21 -0.27 -0.18 14 1 -0.34 -0.15 -0.22 -0.37 -0.14 -0.14 -0.26 -0.02 0.07 4 5 6 A A A Frequencies -- 316.5503 435.0894 497.7068 Red. masses -- 2.3916 2.8949 2.9165 Frc consts -- 0.1412 0.3229 0.4257 IR Inten -- 2.0412 27.0281 14.4534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 -0.13 0.00 -0.04 -0.16 0.13 -0.19 -0.09 2 6 -0.08 -0.07 0.13 0.00 -0.04 -0.16 0.13 0.19 0.09 3 1 -0.18 0.22 -0.28 0.06 -0.14 -0.03 0.07 -0.20 -0.09 4 1 -0.18 -0.22 0.28 -0.06 -0.14 -0.03 0.07 0.20 0.09 5 7 0.18 0.00 0.00 0.00 0.26 0.06 0.10 0.00 0.00 6 1 0.20 0.00 0.00 0.00 0.21 0.47 -0.22 0.00 0.00 7 6 -0.02 -0.07 0.10 -0.08 -0.08 0.07 -0.12 -0.08 -0.01 8 1 -0.05 -0.22 0.15 -0.22 -0.29 0.10 -0.38 -0.20 -0.06 9 1 0.15 0.07 0.27 0.00 0.06 0.25 -0.27 -0.07 0.01 10 1 -0.07 -0.24 0.14 -0.11 -0.11 0.18 -0.08 0.21 0.16 11 6 -0.02 0.07 -0.10 0.08 -0.08 0.07 -0.12 0.08 0.01 12 1 -0.05 0.22 -0.15 0.22 -0.29 0.10 -0.38 0.19 0.06 13 1 -0.07 0.24 -0.14 0.11 -0.11 0.18 -0.08 -0.21 -0.16 14 1 0.15 -0.07 -0.27 0.00 0.06 0.25 -0.27 0.07 -0.01 7 8 9 A A A Frequencies -- 807.0110 863.4681 930.0210 Red. masses -- 3.0416 2.3798 1.1313 Frc consts -- 1.1671 1.0454 0.5765 IR Inten -- 8.9240 10.6441 8.7050 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.12 0.03 -0.06 -0.05 0.15 0.00 0.00 -0.03 2 6 -0.19 -0.12 0.03 -0.06 0.05 -0.15 0.00 0.00 -0.03 3 1 0.26 -0.14 0.11 0.01 0.05 0.09 0.32 -0.32 0.37 4 1 -0.26 -0.14 0.11 0.01 -0.05 -0.08 -0.32 -0.32 0.38 5 7 0.00 0.09 -0.17 0.19 0.00 0.00 0.00 -0.04 0.02 6 1 0.00 0.05 0.15 0.42 0.00 0.00 0.00 -0.02 -0.24 7 6 0.12 0.04 0.05 -0.07 -0.08 0.04 0.01 0.05 -0.02 8 1 -0.10 0.04 -0.04 0.21 0.24 0.01 0.03 -0.09 0.04 9 1 -0.13 -0.05 -0.06 -0.17 -0.31 -0.26 0.19 0.18 0.16 10 1 0.19 0.45 0.15 -0.04 -0.13 -0.18 -0.03 -0.13 0.02 11 6 -0.12 0.04 0.05 -0.07 0.08 -0.04 -0.01 0.05 -0.02 12 1 0.09 0.05 -0.04 0.21 -0.24 -0.01 -0.02 -0.09 0.04 13 1 -0.19 0.45 0.15 -0.04 0.14 0.18 0.03 -0.13 0.02 14 1 0.14 -0.05 -0.06 -0.17 0.31 0.25 -0.19 0.18 0.16 10 11 12 A A A Frequencies -- 955.9019 992.6835 1034.6211 Red. masses -- 1.1292 1.3266 1.2819 Frc consts -- 0.6079 0.7702 0.8085 IR Inten -- 15.6029 19.0851 18.3944 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.04 0.04 0.03 2 6 0.00 -0.02 0.00 0.00 0.01 0.00 -0.04 -0.04 -0.03 3 1 0.23 -0.31 0.34 -0.23 0.01 -0.14 -0.12 -0.08 0.04 4 1 0.23 0.31 -0.34 0.23 0.01 -0.14 -0.12 0.08 -0.04 5 7 0.02 0.00 0.00 0.00 -0.06 0.08 -0.02 0.00 0.00 6 1 0.36 0.00 0.00 0.00 -0.05 -0.02 0.53 0.00 0.00 7 6 -0.04 -0.01 -0.06 0.07 0.01 -0.06 0.07 -0.06 -0.02 8 1 -0.03 -0.18 0.03 -0.32 -0.30 -0.05 -0.28 -0.15 -0.09 9 1 0.16 0.14 0.15 0.04 0.22 0.20 -0.19 -0.03 0.00 10 1 -0.10 -0.23 -0.01 0.06 0.26 0.23 0.12 0.36 0.17 11 6 -0.04 0.01 0.06 -0.07 0.01 -0.06 0.07 0.06 0.02 12 1 -0.04 0.18 -0.03 0.32 -0.30 -0.05 -0.28 0.15 0.09 13 1 -0.09 0.23 0.00 -0.07 0.26 0.24 0.12 -0.36 -0.17 14 1 0.16 -0.14 -0.15 -0.03 0.22 0.20 -0.19 0.03 0.00 13 14 15 A A A Frequencies -- 1061.6236 1102.2169 1121.4820 Red. masses -- 1.4586 1.7702 2.5519 Frc consts -- 0.9686 1.2671 1.8910 IR Inten -- 51.1865 0.0499 10.4928 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.02 0.01 -0.08 0.14 0.10 0.02 0.16 2 6 -0.04 -0.09 0.02 0.01 0.08 -0.14 -0.10 0.02 0.16 3 1 -0.07 0.19 -0.20 -0.33 0.20 -0.26 -0.16 -0.03 0.01 4 1 0.07 0.19 -0.20 -0.33 -0.20 0.26 0.16 -0.02 0.00 5 7 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 0.13 -0.09 6 1 0.00 -0.07 0.52 0.06 0.00 0.00 0.00 0.16 -0.64 7 6 -0.02 0.10 -0.02 0.00 0.04 -0.08 -0.09 -0.06 -0.09 8 1 0.13 -0.01 0.07 -0.10 -0.24 0.02 -0.09 -0.24 0.01 9 1 0.28 0.21 0.17 0.18 0.25 0.23 0.08 0.10 0.12 10 1 -0.09 -0.28 -0.06 -0.07 -0.13 0.10 -0.13 -0.26 0.03 11 6 0.02 0.10 -0.02 0.00 -0.04 0.08 0.09 -0.06 -0.09 12 1 -0.13 -0.01 0.07 -0.10 0.24 -0.02 0.09 -0.25 0.01 13 1 0.09 -0.28 -0.05 -0.07 0.12 -0.10 0.13 -0.26 0.03 14 1 -0.28 0.22 0.17 0.18 -0.25 -0.23 -0.08 0.10 0.12 16 17 18 A A A Frequencies -- 1163.5567 1209.7314 1233.4489 Red. masses -- 1.8908 1.4410 1.5263 Frc consts -- 1.5082 1.2425 1.3682 IR Inten -- 16.2761 3.9043 65.6206 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.04 -0.02 0.00 0.08 0.05 0.04 -0.07 -0.06 2 6 0.13 -0.04 0.02 0.00 -0.08 -0.05 -0.04 -0.07 -0.06 3 1 0.05 0.33 -0.24 0.37 0.38 0.07 -0.30 -0.14 -0.21 4 1 0.05 -0.32 0.24 0.37 -0.38 -0.07 0.30 -0.14 -0.21 5 7 -0.15 0.00 0.00 0.03 0.00 0.00 0.00 0.03 0.10 6 1 0.69 0.00 0.00 -0.50 0.00 0.00 0.00 0.07 -0.66 7 6 -0.07 -0.06 -0.01 0.00 -0.07 -0.07 -0.01 0.05 0.06 8 1 0.04 0.00 0.00 -0.13 -0.17 -0.05 0.08 0.13 0.04 9 1 0.01 -0.10 -0.09 -0.12 -0.01 0.00 0.19 -0.02 -0.03 10 1 -0.05 -0.15 -0.12 -0.02 -0.02 0.09 0.05 0.06 -0.18 11 6 -0.07 0.06 0.01 0.00 0.07 0.07 0.01 0.05 0.06 12 1 0.04 0.00 0.00 -0.13 0.17 0.05 -0.08 0.13 0.03 13 1 -0.06 0.15 0.12 -0.02 0.02 -0.09 -0.05 0.06 -0.17 14 1 0.01 0.10 0.09 -0.12 0.01 0.00 -0.18 -0.02 -0.03 19 20 21 A A A Frequencies -- 1243.8218 1250.1146 1251.0229 Red. masses -- 1.0497 1.0568 1.0732 Frc consts -- 0.9568 0.9730 0.9896 IR Inten -- 42.9369 0.5390 26.8180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 3 1 0.02 0.02 0.01 -0.01 -0.02 -0.01 0.06 0.04 0.05 4 1 0.02 -0.03 -0.01 -0.01 0.02 0.00 -0.06 0.04 0.05 5 7 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 6 1 -0.03 0.00 0.00 0.06 0.00 0.00 0.00 -0.01 0.14 7 6 -0.04 0.02 0.01 0.00 0.02 -0.04 -0.03 -0.01 0.02 8 1 0.07 -0.36 0.19 0.36 -0.10 0.18 -0.21 -0.20 0.00 9 1 0.36 -0.21 -0.26 -0.25 -0.06 -0.10 0.42 -0.11 -0.11 10 1 0.06 0.27 -0.04 -0.11 -0.07 0.48 0.11 0.22 -0.36 11 6 -0.04 -0.02 -0.01 0.00 -0.02 0.04 0.03 -0.02 0.02 12 1 0.07 0.36 -0.19 0.36 0.11 -0.18 0.22 -0.20 0.00 13 1 0.06 -0.27 0.05 -0.10 0.06 -0.48 -0.11 0.22 -0.37 14 1 0.37 0.21 0.26 -0.24 0.07 0.10 -0.42 -0.10 -0.11 22 23 24 A A A Frequencies -- 1258.5535 1278.2483 1330.7848 Red. masses -- 1.0620 1.1593 1.4745 Frc consts -- 0.9911 1.1160 1.5385 IR Inten -- 42.8408 16.0252 54.4866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 -0.04 -0.01 0.04 0.06 0.02 2 6 0.00 0.00 0.01 -0.02 -0.04 -0.01 0.04 -0.06 -0.02 3 1 -0.05 -0.07 0.02 0.43 0.49 -0.08 -0.18 -0.14 -0.01 4 1 0.05 -0.07 0.02 -0.43 0.49 -0.08 -0.18 0.14 0.01 5 7 0.00 0.00 -0.02 0.00 0.02 0.09 0.02 0.00 0.00 6 1 0.00 -0.01 0.05 0.00 0.04 -0.31 -0.17 0.00 0.00 7 6 0.02 -0.03 0.02 0.01 -0.02 -0.01 -0.07 -0.09 -0.03 8 1 -0.31 0.34 -0.26 -0.07 0.00 -0.06 0.30 0.26 0.00 9 1 -0.09 0.20 0.26 -0.02 0.03 0.04 0.20 0.15 0.22 10 1 0.03 -0.12 -0.29 0.01 -0.02 -0.04 0.04 0.35 0.11 11 6 -0.03 -0.03 0.02 -0.01 -0.02 -0.01 -0.07 0.09 0.03 12 1 0.30 0.34 -0.25 0.07 0.00 -0.06 0.30 -0.26 0.00 13 1 -0.03 -0.12 -0.29 -0.01 -0.02 -0.04 0.04 -0.35 -0.11 14 1 0.10 0.20 0.26 0.02 0.03 0.04 0.21 -0.15 -0.23 25 26 27 A A A Frequencies -- 1336.4410 1338.0472 1533.4128 Red. masses -- 1.4513 1.2298 7.2238 Frc consts -- 1.5272 1.2972 10.0077 IR Inten -- 4.0700 96.1924 14.9015 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.11 0.04 0.00 -0.01 0.00 0.40 0.22 -0.10 2 6 0.07 -0.11 -0.04 0.00 -0.01 0.00 -0.40 0.22 -0.10 3 1 -0.39 -0.31 -0.01 -0.03 -0.02 0.00 0.03 -0.10 -0.08 4 1 -0.39 0.31 0.01 0.03 -0.02 0.00 -0.03 -0.10 -0.08 5 7 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.21 6 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.00 -0.19 0.44 7 6 -0.01 0.00 0.01 0.06 0.08 0.03 -0.07 -0.06 -0.01 8 1 -0.16 -0.16 0.02 -0.33 -0.28 0.01 0.02 0.03 0.00 9 1 -0.14 -0.15 -0.18 -0.22 -0.18 -0.25 -0.11 -0.10 -0.12 10 1 -0.05 -0.24 -0.08 -0.05 -0.38 -0.12 -0.04 -0.22 -0.08 11 6 -0.01 0.00 -0.01 -0.06 0.08 0.03 0.07 -0.06 -0.01 12 1 -0.15 0.16 -0.02 0.32 -0.28 0.01 -0.02 0.03 0.00 13 1 -0.05 0.24 0.08 0.05 -0.37 -0.13 0.04 -0.22 -0.08 14 1 -0.14 0.15 0.18 0.22 -0.18 -0.25 0.11 -0.09 -0.12 28 29 30 A A A Frequencies -- 2686.6421 2690.0244 2699.1632 Red. masses -- 1.0810 1.0819 1.0873 Frc consts -- 4.5974 4.6127 4.6671 IR Inten -- 31.1343 40.4328 22.8002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 3 1 0.10 -0.09 -0.16 0.09 -0.09 -0.14 -0.01 0.01 0.01 4 1 0.10 0.10 0.16 -0.09 -0.09 -0.14 -0.01 -0.01 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.04 -0.01 -0.04 0.04 -0.01 -0.04 -0.03 0.04 -0.04 8 1 -0.18 0.20 0.48 -0.18 0.20 0.47 -0.05 0.06 0.08 9 1 0.02 -0.14 0.09 0.02 -0.11 0.07 -0.02 -0.41 0.34 10 1 -0.33 0.09 -0.08 -0.37 0.09 -0.09 0.41 -0.09 0.06 11 6 0.04 0.01 0.04 -0.04 -0.01 -0.04 -0.03 -0.04 0.04 12 1 -0.18 -0.20 -0.48 0.17 0.19 0.48 -0.05 -0.06 -0.08 13 1 -0.33 -0.08 0.08 0.36 0.09 -0.08 0.42 0.09 -0.05 14 1 0.02 0.14 -0.09 -0.02 -0.12 0.07 -0.01 0.43 -0.35 31 32 33 A A A Frequencies -- 2700.5450 2718.0999 2725.3167 Red. masses -- 1.0877 1.0685 1.0708 Frc consts -- 4.6736 4.6509 4.6857 IR Inten -- 90.3101 65.1858 60.9177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.02 0.03 0.02 -0.02 -0.04 2 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.02 -0.02 -0.04 3 1 0.00 0.00 -0.01 0.31 -0.31 -0.50 -0.32 0.32 0.52 4 1 0.00 0.00 0.00 0.32 0.32 0.51 0.31 0.31 0.50 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.01 7 6 -0.03 0.04 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.01 8 1 -0.07 0.08 0.12 0.04 -0.05 -0.11 -0.04 0.05 0.11 9 1 -0.02 -0.44 0.36 -0.01 0.05 -0.04 0.01 -0.05 0.04 10 1 0.40 -0.09 0.05 0.13 -0.03 0.03 -0.11 0.03 -0.03 11 6 0.02 0.04 -0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 12 1 0.06 0.07 0.11 0.04 0.05 0.12 0.04 0.05 0.11 13 1 -0.39 -0.08 0.05 0.14 0.03 -0.03 0.11 0.03 -0.03 14 1 0.01 -0.42 0.34 -0.01 -0.05 0.04 -0.01 -0.05 0.03 34 35 36 A A A Frequencies -- 2786.5824 2788.1007 2797.2463 Red. masses -- 1.0303 1.0304 1.0672 Frc consts -- 4.7139 4.7194 4.9201 IR Inten -- 19.6230 38.0683 66.9633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 -0.02 0.02 0.03 0.01 -0.02 -0.02 -0.03 0.03 0.05 4 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.03 0.03 0.05 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.99 0.07 7 6 -0.02 -0.02 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 8 1 -0.15 0.14 0.34 0.15 -0.14 -0.35 0.00 0.00 0.00 9 1 0.00 0.30 -0.26 0.00 -0.31 0.27 0.00 -0.01 0.01 10 1 0.39 -0.11 0.07 -0.39 0.11 -0.07 -0.02 0.00 0.00 11 6 -0.02 0.02 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 12 1 -0.15 -0.14 -0.35 -0.14 -0.13 -0.35 0.00 0.00 0.00 13 1 0.40 0.11 -0.07 0.39 0.11 -0.06 0.02 0.00 0.00 14 1 -0.01 -0.31 0.27 -0.01 -0.31 0.26 0.00 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 243.18223 405.15219 535.81113 X 1.00000 0.00001 0.00000 Y -0.00001 0.99851 0.05459 Z 0.00000 -0.05459 0.99851 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35617 0.21378 0.16165 Rotational constants (GHZ): 7.42135 4.45448 3.36824 Zero-point vibrational energy 302195.1 (Joules/Mol) 72.22636 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.69 128.51 311.87 455.44 626.00 (Kelvin) 716.09 1161.11 1242.34 1338.09 1375.33 1428.25 1488.59 1527.44 1585.84 1613.56 1674.10 1740.53 1774.66 1789.58 1798.63 1799.94 1810.78 1839.11 1914.70 1922.84 1925.15 2206.24 3865.47 3870.34 3883.49 3885.48 3910.73 3921.12 4009.27 4011.45 4024.61 Zero-point correction= 0.115100 (Hartree/Particle) Thermal correction to Energy= 0.121427 Thermal correction to Enthalpy= 0.122371 Thermal correction to Gibbs Free Energy= 0.085358 Sum of electronic and zero-point Energies= 0.139702 Sum of electronic and thermal Energies= 0.146029 Sum of electronic and thermal Enthalpies= 0.146974 Sum of electronic and thermal Free Energies= 0.109960 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.197 21.583 77.901 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.471 Vibrational 74.419 15.621 13.730 Vibration 1 0.600 1.963 3.898 Vibration 2 0.602 1.957 3.675 Vibration 3 0.646 1.816 1.986 Vibration 4 0.703 1.642 1.328 Vibration 5 0.796 1.394 0.842 Vibration 6 0.853 1.255 0.664 Q Log10(Q) Ln(Q) Total Bot 0.547329D-39 -39.261751 -90.403523 Total V=0 0.479156D+14 13.680477 31.500463 Vib (Bot) 0.282556D-51 -51.548895 -118.695718 Vib (Bot) 1 0.258359D+01 0.412224 0.949182 Vib (Bot) 2 0.230214D+01 0.362132 0.833840 Vib (Bot) 3 0.913782D+00 -0.039157 -0.090163 Vib (Bot) 4 0.595067D+00 -0.225434 -0.519082 Vib (Bot) 5 0.398872D+00 -0.399167 -0.919116 Vib (Bot) 6 0.330892D+00 -0.480313 -1.105962 Vib (V=0) 0.247362D+02 1.393333 3.208268 Vib (V=0) 1 0.313153D+01 0.495757 1.141522 Vib (V=0) 2 0.285581D+01 0.455730 1.049356 Vib (V=0) 3 0.154163D+01 0.187981 0.432842 Vib (V=0) 4 0.127724D+01 0.106273 0.244703 Vib (V=0) 5 0.113961D+01 0.056756 0.130684 Vib (V=0) 6 0.109957D+01 0.041225 0.094923 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.822484D+05 4.915127 11.317499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022551 -0.000053713 -0.000069044 2 6 0.000034499 -0.000008405 0.000027041 3 1 -0.000007332 0.000024765 0.000019125 4 1 -0.000004901 -0.000005283 -0.000004080 5 7 0.000007596 0.000013994 0.000004217 6 1 -0.000006317 0.000000887 -0.000005171 7 6 -0.000020149 0.000026577 0.000009138 8 1 -0.000001158 0.000002861 -0.000005777 9 1 0.000006247 -0.000013022 0.000006832 10 1 0.000002589 -0.000009620 0.000009949 11 6 -0.000060796 0.000017800 0.000016457 12 1 0.000002728 -0.000000467 0.000000150 13 1 0.000018849 0.000004770 0.000001094 14 1 0.000005594 -0.000001144 -0.000009932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069044 RMS 0.000020752 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038197 RMS 0.000009447 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00029 0.00038 0.01962 0.02306 0.02400 Eigenvalues --- 0.02890 0.03498 0.03563 0.03595 0.03612 Eigenvalues --- 0.03726 0.06949 0.07609 0.08972 0.10751 Eigenvalues --- 0.10918 0.11478 0.11967 0.12389 0.12577 Eigenvalues --- 0.12815 0.17304 0.24760 0.25901 0.26012 Eigenvalues --- 0.26055 0.26080 0.26110 0.26215 0.26616 Eigenvalues --- 0.27783 0.28502 0.29267 0.37071 0.43534 Eigenvalues --- 0.46225 Angle between quadratic step and forces= 77.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00589277 RMS(Int)= 0.00003573 Iteration 2 RMS(Cart)= 0.00003701 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 2.89597 0.00000 0.00000 0.00001 0.00001 2.89598 R2 2.07992 0.00003 0.00000 0.00012 0.00012 2.08004 R3 2.83086 0.00001 0.00000 0.00000 0.00000 2.83086 R4 2.84489 -0.00001 0.00000 -0.00005 -0.00005 2.84484 R5 2.08011 -0.00001 0.00000 -0.00007 -0.00007 2.08004 R6 2.83081 0.00000 0.00000 0.00005 0.00005 2.83086 R7 2.84494 -0.00004 0.00000 -0.00011 -0.00011 2.84484 R8 1.92736 0.00000 0.00000 -0.00001 -0.00001 1.92735 R9 2.07954 0.00000 0.00000 0.00010 0.00010 2.07964 R10 2.07165 0.00001 0.00000 0.00012 0.00012 2.07177 R11 2.07334 -0.00001 0.00000 -0.00015 -0.00015 2.07319 R12 2.07963 0.00000 0.00000 0.00001 0.00001 2.07964 R13 2.07311 0.00002 0.00000 0.00008 0.00008 2.07319 R14 2.07179 -0.00001 0.00000 -0.00002 -0.00002 2.07177 A1 2.04881 -0.00002 0.00000 -0.00020 -0.00020 2.04861 A2 2.13189 0.00002 0.00000 -0.00017 -0.00017 2.13172 A3 2.08016 -0.00001 0.00000 -0.00023 -0.00023 2.07993 A4 1.96366 0.00000 0.00000 0.00016 0.00016 1.96382 A5 2.03675 0.00002 0.00000 0.00036 0.00036 2.03711 A6 2.04849 0.00000 0.00000 0.00011 0.00011 2.04861 A7 2.13206 -0.00001 0.00000 -0.00034 -0.00034 2.13172 A8 2.07985 0.00000 0.00000 0.00008 0.00008 2.07993 A9 1.96363 0.00001 0.00000 0.00019 0.00019 1.96382 A10 2.03725 0.00000 0.00000 -0.00014 -0.00014 2.03711 A11 2.01392 0.00001 0.00000 -0.00001 -0.00001 2.01391 A12 2.01382 0.00000 0.00000 0.00009 0.00009 2.01391 A13 1.94959 0.00000 0.00000 -0.00025 -0.00025 1.94934 A14 1.93677 0.00000 0.00000 -0.00013 -0.00013 1.93665 A15 1.93935 0.00001 0.00000 0.00046 0.00046 1.93981 A16 1.87999 0.00000 0.00000 -0.00021 -0.00021 1.87977 A17 1.86262 0.00000 0.00000 0.00027 0.00027 1.86289 A18 1.89248 0.00000 0.00000 -0.00015 -0.00015 1.89234 A19 1.94937 0.00000 0.00000 -0.00002 -0.00002 1.94934 A20 1.93975 0.00000 0.00000 0.00006 0.00006 1.93981 A21 1.93650 0.00001 0.00000 0.00015 0.00015 1.93665 A22 1.86287 0.00000 0.00000 0.00002 0.00002 1.86289 A23 1.87987 -0.00001 0.00000 -0.00011 -0.00011 1.87977 A24 1.89244 -0.00001 0.00000 -0.00010 -0.00010 1.89233 D1 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D2 2.55808 0.00000 0.00000 0.00021 0.00021 2.55830 D3 -2.55887 0.00001 0.00000 0.00058 0.00058 -2.55830 D4 -0.00057 0.00001 0.00000 0.00057 0.00057 0.00000 D5 -0.00176 -0.00001 0.00000 -0.00025 -0.00025 -0.00201 D6 2.45055 -0.00001 0.00000 0.00024 0.00024 2.45079 D7 -0.77688 -0.00001 0.00000 -0.01466 -0.01466 -0.79154 D8 1.32129 -0.00001 0.00000 -0.01518 -0.01518 1.30611 D9 -2.85478 -0.00001 0.00000 -0.01514 -0.01514 -2.86993 D10 2.92224 0.00000 0.00000 -0.01422 -0.01422 2.90802 D11 -1.26278 0.00000 0.00000 -0.01474 -0.01474 -1.27751 D12 0.84433 0.00000 0.00000 -0.01470 -0.01470 0.82963 D13 0.42545 0.00000 0.00000 -0.01452 -0.01452 0.41093 D14 2.52362 0.00000 0.00000 -0.01504 -0.01504 2.50858 D15 -1.65246 0.00000 0.00000 -0.01500 -0.01500 -1.66746 D16 0.00216 0.00000 0.00000 -0.00015 -0.00015 0.00201 D17 -2.45039 -0.00001 0.00000 -0.00040 -0.00040 -2.45079 D18 0.79013 0.00000 0.00000 0.00150 0.00150 0.79163 D19 2.86848 0.00000 0.00000 0.00155 0.00155 2.87003 D20 -1.30757 0.00000 0.00000 0.00155 0.00155 -1.30601 D21 -2.90941 0.00000 0.00000 0.00148 0.00148 -2.90793 D22 -0.83106 0.00000 0.00000 0.00153 0.00153 -0.82953 D23 1.27608 0.00000 0.00000 0.00153 0.00153 1.27762 D24 -0.41252 0.00000 0.00000 0.00169 0.00169 -0.41083 D25 1.66583 0.00000 0.00000 0.00173 0.00173 1.66756 D26 -2.51022 0.00000 0.00000 0.00174 0.00174 -2.50848 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.024045 0.001800 NO RMS Displacement 0.005893 0.001200 NO Predicted change in Energy=-3.731357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C4H9N1|MPG15|21-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||prod _irc_opt||0,1|C,-0.8173675111,0.2613334826,0.3601948455|C,0.706356582, 0.3615595316,0.4894875798|H,-1.4244935914,0.7360700666,1.1459735923|H, 1.1057836606,0.9028211163,1.3607735414|N,-0.0244026799,1.1250712207,-0 .5721369509|H,-0.1039321719,2.1292150603,-0.412142868|C,-1.4927939554, -0.941754982,-0.2420962197|H,-0.9898086719,-1.2721208888,-1.1634259571 |H,-1.4915804594,-1.784403436,0.4591519709|H,-2.5320508169,-0.71733216 71,-0.512916536|C,1.6240947058,-0.7369374702,0.0230872373|H,1.33809524 72,-1.1109784561,-0.971587977|H,2.6583111237,-0.3803147507,-0.05889782 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GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. 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 Wed Feb 21 09:44:17 2018.