Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13004. 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_irc3_op t.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_irc3_opt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62948 -0.05548 -0.44378 H -0.53356 -0.2266 -1.52841 C -1.96484 -0.47566 0.11093 H -2.14403 -1.5435 -0.07452 H -2.05544 -0.31806 1.19189 H -2.78113 0.08191 -0.36912 N 0.04953 1.18828 0.02897 H -0.43054 1.69738 0.77074 C 0.62358 -0.13807 0.43048 H 0.51269 -0.47911 1.46952 C 1.95528 -0.50166 -0.17075 H 2.77868 -0.27167 0.51872 H 1.99792 -1.57111 -0.41372 H 2.15145 0.06169 -1.09702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 estimate D2E/DX2 ! ! R2 R(1,3) 1.5058 estimate D2E/DX2 ! ! R3 R(1,7) 1.4938 estimate D2E/DX2 ! ! R4 R(1,9) 1.5301 estimate D2E/DX2 ! ! R5 R(3,4) 1.0985 estimate D2E/DX2 ! ! R6 R(3,5) 1.0961 estimate D2E/DX2 ! ! R7 R(3,6) 1.0989 estimate D2E/DX2 ! ! R8 R(7,8) 1.0197 estimate D2E/DX2 ! ! R9 R(7,9) 1.5 estimate D2E/DX2 ! ! R10 R(9,10) 1.0992 estimate D2E/DX2 ! ! R11 R(9,11) 1.5057 estimate D2E/DX2 ! ! R12 R(11,12) 1.0983 estimate D2E/DX2 ! ! R13 R(11,13) 1.0975 estimate D2E/DX2 ! ! R14 R(11,14) 1.1017 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3508 estimate D2E/DX2 ! ! A2 A(2,1,7) 113.6482 estimate D2E/DX2 ! ! A3 A(2,1,9) 118.8545 estimate D2E/DX2 ! ! A4 A(3,1,7) 121.2551 estimate D2E/DX2 ! ! A5 A(3,1,9) 120.0454 estimate D2E/DX2 ! ! A6 A(1,3,4) 110.7141 estimate D2E/DX2 ! ! A7 A(1,3,5) 113.3566 estimate D2E/DX2 ! ! A8 A(1,3,6) 110.868 estimate D2E/DX2 ! ! A9 A(4,3,5) 107.0236 estimate D2E/DX2 ! ! A10 A(4,3,6) 107.3552 estimate D2E/DX2 ! ! A11 A(5,3,6) 107.244 estimate D2E/DX2 ! ! A12 A(1,7,8) 115.5873 estimate D2E/DX2 ! ! A13 A(8,7,9) 115.2712 estimate D2E/DX2 ! ! A14 A(1,9,10) 118.3093 estimate D2E/DX2 ! ! A15 A(1,9,11) 120.6092 estimate D2E/DX2 ! ! A16 A(7,9,10) 119.2605 estimate D2E/DX2 ! ! A17 A(7,9,11) 116.431 estimate D2E/DX2 ! ! A18 A(10,9,11) 113.0636 estimate D2E/DX2 ! ! A19 A(9,11,12) 111.2136 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.9811 estimate D2E/DX2 ! ! A21 A(9,11,14) 111.6983 estimate D2E/DX2 ! ! A22 A(12,11,13) 108.2941 estimate D2E/DX2 ! ! A23 A(12,11,14) 106.6913 estimate D2E/DX2 ! ! A24 A(13,11,14) 107.7702 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 58.9419 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.2226 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -60.1005 estimate D2E/DX2 ! ! D4 D(7,1,3,4) -160.4246 estimate D2E/DX2 ! ! D5 D(7,1,3,5) -40.1439 estimate D2E/DX2 ! ! D6 D(7,1,3,6) 80.533 estimate D2E/DX2 ! ! D7 D(9,1,3,4) -90.0332 estimate D2E/DX2 ! ! D8 D(9,1,3,5) 30.2475 estimate D2E/DX2 ! ! D9 D(9,1,3,6) 150.9244 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 143.1406 estimate D2E/DX2 ! ! D11 D(3,1,7,8) 2.6134 estimate D2E/DX2 ! ! D12 D(2,1,9,10) -149.1416 estimate D2E/DX2 ! ! D13 D(2,1,9,11) -2.4542 estimate D2E/DX2 ! ! D14 D(3,1,9,10) -1.8438 estimate D2E/DX2 ! ! D15 D(3,1,9,11) 144.8436 estimate D2E/DX2 ! ! D16 D(8,7,9,10) -0.6573 estimate D2E/DX2 ! ! D17 D(8,7,9,11) -141.9145 estimate D2E/DX2 ! ! D18 D(1,9,11,12) 165.5861 estimate D2E/DX2 ! ! D19 D(1,9,11,13) -73.7853 estimate D2E/DX2 ! ! D20 D(1,9,11,14) 46.5058 estimate D2E/DX2 ! ! D21 D(7,9,11,12) 97.4834 estimate D2E/DX2 ! ! D22 D(7,9,11,13) -141.8881 estimate D2E/DX2 ! ! D23 D(7,9,11,14) -21.597 estimate D2E/DX2 ! ! D24 D(10,9,11,12) -46.1176 estimate D2E/DX2 ! ! D25 D(10,9,11,13) 74.5109 estimate D2E/DX2 ! ! D26 D(10,9,11,14) -165.1979 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 -0.629484 -0.055480 -0.443779 2 1 0 -0.533555 -0.226604 -1.528411 3 6 0 -1.964844 -0.475664 0.110933 4 1 0 -2.144026 -1.543500 -0.074517 5 1 0 -2.055439 -0.318056 1.191885 6 1 0 -2.781125 0.081906 -0.369119 7 7 0 0.049528 1.188282 0.028966 8 1 0 -0.430536 1.697377 0.770736 9 6 0 0.623576 -0.138068 0.430481 10 1 0 0.512690 -0.479114 1.469517 11 6 0 1.955280 -0.501657 -0.170746 12 1 0 2.778679 -0.271666 0.518716 13 1 0 1.997924 -1.571108 -0.413719 14 1 0 2.151452 0.061688 -1.097018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102231 0.000000 3 C 1.505804 2.190449 0.000000 4 H 2.155086 2.538039 1.098532 0.000000 5 H 2.185793 3.118414 1.096132 1.764464 0.000000 6 H 2.157315 2.547687 1.098931 1.770489 1.767293 7 N 1.493817 2.183417 2.614026 3.504999 2.837661 8 H 2.141760 2.999732 2.740720 3.762152 2.622908 9 C 1.530134 2.276851 2.629829 3.144818 2.790923 10 H 2.268199 3.185273 2.825586 3.251938 2.588109 11 C 2.637162 2.848369 3.930317 4.230722 4.239851 12 H 3.548057 3.894054 4.765387 5.118839 4.880984 13 H 3.033365 3.075486 4.144730 4.155908 4.536282 14 H 2.859030 2.734680 4.323400 4.698220 4.804291 6 7 8 9 10 6 H 0.000000 7 N 3.065149 0.000000 8 H 3.071528 1.019736 0.000000 9 C 3.504246 1.499983 2.143778 0.000000 10 H 3.813731 2.251647 2.472869 1.099183 0.000000 11 C 4.776341 2.554930 3.378499 1.505691 2.184499 12 H 5.641337 3.133619 3.773553 2.161042 2.466123 13 H 5.057050 3.406824 4.240678 2.157570 2.635327 14 H 4.986037 2.637260 3.581989 2.169691 3.092751 11 12 13 14 11 C 0.000000 12 H 1.098289 0.000000 13 H 1.097534 1.779765 0.000000 14 H 1.101735 1.764974 1.776652 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 -0.611521 -0.091913 -0.456829 2 1 0 -0.486088 -0.394750 -1.509193 3 6 0 -1.952640 -0.466618 0.116269 4 1 0 -2.108786 -1.552627 0.061734 5 1 0 -2.072419 -0.177540 1.166789 6 1 0 -2.766394 0.010287 -0.447659 7 7 0 0.034152 1.214458 -0.128210 8 1 0 -0.472662 1.802143 0.533324 9 6 0 0.620961 -0.039751 0.448476 10 1 0 0.490524 -0.250973 1.519259 11 6 0 1.973078 -0.448427 -0.072936 12 1 0 2.775235 -0.117847 0.600488 13 1 0 2.040096 -1.538726 -0.179408 14 1 0 2.182164 -0.000924 -1.057743 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6507769 3.3938306 2.9775073 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.155607326443 -0.173690429283 -0.863282284615 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.918572698069 -0.745968737928 -2.851960991244 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 C3 Shell 3 SP 6 bf 6 - 9 -3.689955541468 -0.881779520180 0.219716725727 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 H4 Shell 4 S 6 bf 10 - 10 -3.985028538692 -2.934039459215 0.116659594227 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 H5 Shell 5 S 6 bf 11 - 11 -3.916304069174 -0.335501274565 2.204911569572 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -5.227727740311 0.019440407470 -0.845952945470 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom N7 Shell 7 SP 6 bf 13 - 16 0.064538772856 2.294992168843 -0.242281616412 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 H8 Shell 8 S 6 bf 17 - 17 -0.893201136682 3.405557573129 1.007835586821 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 C9 Shell 9 SP 6 bf 18 - 21 1.173445937993 -0.075118216356 0.847497283766 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 H10 Shell 10 S 6 bf 22 - 22 0.926956825498 -0.474270383731 2.870983164878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 3.728576232984 -0.847403414582 -0.137829452396 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 5.244433669985 -0.222698327956 1.134758348757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.855223494451 -2.907770079135 -0.339031789840 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 4.123692964606 -0.001745417565 -1.998844857708 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 118.2172786440 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) = 0.203747025148E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0011 ********************************************************************** 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 -- -1.19065 -0.96204 -0.94115 -0.79285 -0.73651 Alpha occ. eigenvalues -- -0.61950 -0.57309 -0.53881 -0.52561 -0.49652 Alpha occ. eigenvalues -- -0.49039 -0.46039 -0.43790 -0.41362 -0.35332 Alpha virt. eigenvalues -- 0.09949 0.11223 0.14045 0.14817 0.16587 Alpha virt. eigenvalues -- 0.19481 0.20126 0.20313 0.21501 0.21690 Alpha virt. eigenvalues -- 0.22272 0.23700 0.24207 0.25175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19065 -0.96204 -0.94115 -0.79285 -0.73651 1 1 C 1S 0.41186 0.23135 0.17626 0.38455 -0.28584 2 1PX 0.11588 -0.22647 -0.10621 0.18371 0.05699 3 1PY 0.13337 -0.04072 -0.17179 -0.08246 -0.06267 4 1PZ 0.10790 0.02079 0.00664 -0.05741 0.27885 5 2 H 1S 0.12328 0.08516 0.10221 0.22552 -0.27166 6 3 C 1S 0.14819 0.51598 0.41721 -0.22644 0.08781 7 1PX 0.08109 0.02684 0.01341 0.17717 -0.08396 8 1PY 0.03815 0.01212 -0.02739 0.00422 -0.04620 9 1PZ -0.00952 -0.02527 -0.01605 -0.07806 0.15914 10 4 H 1S 0.04723 0.22599 0.20363 -0.11762 0.06829 11 5 H 1S 0.07032 0.22237 0.17777 -0.15889 0.13493 12 6 H 1S 0.05183 0.23230 0.18275 -0.15288 0.01686 13 7 N 1S 0.61081 -0.02530 -0.39691 -0.33673 -0.13211 14 1PX -0.06210 -0.10882 0.07058 0.08464 0.13264 15 1PY -0.21351 0.02683 -0.05577 -0.33295 -0.01703 16 1PZ 0.09694 -0.01508 -0.08283 -0.18052 0.20528 17 8 H 1S 0.21466 0.02546 -0.19304 -0.32693 -0.01017 18 9 C 1S 0.40583 -0.26449 0.19432 0.21022 0.44678 19 1PX -0.13480 -0.19149 0.14108 -0.17672 -0.01988 20 1PY 0.12018 0.02031 -0.17181 -0.08512 -0.01199 21 1PZ -0.10175 0.02438 -0.01403 -0.10604 0.30011 22 10 H 1S 0.13216 -0.09656 0.09984 0.05695 0.38711 23 11 C 1S 0.12499 -0.45985 0.45301 -0.23946 -0.20201 24 1PX -0.07553 0.04117 -0.02426 -0.15081 -0.18763 25 1PY 0.03223 -0.01746 -0.01847 0.01490 0.05444 26 1PZ 0.00769 -0.02627 0.01857 -0.00042 0.17413 27 12 H 1S 0.04089 -0.20461 0.20087 -0.16934 -0.10070 28 13 H 1S 0.04249 -0.19750 0.21536 -0.12399 -0.14216 29 14 H 1S 0.05774 -0.19383 0.18870 -0.11747 -0.19209 6 7 8 9 10 O O O O O Eigenvalues -- -0.61950 -0.57309 -0.53881 -0.52561 -0.49652 1 1 C 1S 0.21926 0.03980 0.01324 0.04056 -0.02254 2 1PX -0.26048 -0.01054 -0.13702 -0.17141 0.17123 3 1PY -0.16009 0.17775 0.29884 -0.11376 0.14791 4 1PZ -0.02076 0.42478 -0.09969 0.08077 -0.08014 5 2 H 1S 0.13410 -0.28366 0.00287 -0.02866 0.02147 6 3 C 1S -0.10783 -0.00643 0.00389 0.00888 -0.02041 7 1PX 0.34316 0.21969 -0.20931 0.26065 -0.16942 8 1PY 0.07080 0.23136 0.53282 -0.16193 -0.36560 9 1PZ -0.17171 0.32322 -0.19476 -0.09933 -0.02652 10 4 H 1S -0.12270 -0.19151 -0.33723 0.09278 0.27409 11 5 H 1S -0.16242 0.22831 -0.01392 -0.11487 -0.08721 12 6 H 1S -0.13829 -0.15927 0.33987 -0.14760 -0.02519 13 7 N 1S -0.07540 -0.14560 -0.02857 -0.04538 0.07944 14 1PX -0.28954 -0.19209 -0.07889 0.19127 -0.04956 15 1PY 0.31500 -0.21254 -0.16781 -0.09475 -0.18032 16 1PZ 0.16292 0.00083 -0.14072 0.16944 -0.16782 17 8 H 1S 0.27360 -0.08306 -0.12080 -0.05735 -0.13512 18 9 C 1S 0.01715 -0.12682 0.01469 -0.03429 -0.07901 19 1PX -0.03778 -0.31527 0.12460 -0.07128 -0.17049 20 1PY -0.23898 -0.02505 0.07743 0.31707 0.02285 21 1PZ 0.33797 -0.00505 0.17248 0.08960 0.14900 22 10 H 1S 0.25716 -0.04193 0.10548 0.00725 0.07688 23 11 C 1S 0.01296 0.05626 -0.00288 0.00592 -0.02478 24 1PX 0.07000 0.26208 0.09753 0.37592 0.33580 25 1PY -0.16491 -0.17098 0.15131 0.48230 -0.29586 26 1PZ 0.15539 -0.13520 0.25133 0.04261 0.38186 27 12 H 1S 0.07133 0.06644 0.18642 0.31933 0.27148 28 13 H 1S 0.10700 0.16087 -0.12055 -0.32109 0.19035 29 14 H 1S -0.11536 0.08729 -0.09819 0.16018 -0.29369 11 12 13 14 15 O O O O O Eigenvalues -- -0.49039 -0.46039 -0.43790 -0.41362 -0.35332 1 1 C 1S 0.06604 -0.00639 0.00041 0.06436 0.00633 2 1PX 0.04800 -0.24176 -0.01291 0.36876 -0.09518 3 1PY 0.01666 0.05759 -0.34511 -0.20680 0.27217 4 1PZ -0.19437 0.33608 -0.12199 0.17144 -0.20289 5 2 H 1S 0.17145 -0.30037 0.16305 -0.01481 0.12261 6 3 C 1S -0.00705 0.07213 0.00809 -0.04735 -0.03790 7 1PX 0.14243 0.29769 0.02607 -0.27122 -0.05104 8 1PY 0.02103 -0.03036 0.25292 0.04720 -0.12062 9 1PZ 0.54178 -0.22997 0.09568 -0.05691 0.08204 10 4 H 1S -0.05173 0.03681 -0.20380 -0.03286 0.09117 11 5 H 1S 0.37774 -0.17768 0.13040 -0.03988 0.02934 12 6 H 1S -0.27864 -0.05214 0.03681 0.18205 -0.07988 13 7 N 1S 0.06699 0.06008 0.00995 -0.20910 -0.31381 14 1PX -0.06251 0.04097 0.49177 -0.23027 -0.35503 15 1PY 0.12166 -0.06661 0.01988 0.11291 -0.36262 16 1PZ -0.18925 -0.04105 0.33623 0.27470 0.51702 17 8 H 1S 0.02827 -0.06205 -0.00346 0.24118 0.14117 18 9 C 1S -0.03606 -0.00599 -0.00164 0.04314 -0.01469 19 1PX 0.24717 0.26153 -0.07967 -0.21284 0.19717 20 1PY -0.11116 0.00059 0.32280 -0.25185 0.29942 21 1PZ -0.06270 -0.31763 -0.09809 -0.34093 0.01410 22 10 H 1S -0.05876 -0.29285 -0.11992 -0.21492 -0.09465 23 11 C 1S 0.00486 0.05261 -0.02488 0.01477 0.04825 24 1PX -0.07118 -0.26888 0.09978 0.09079 -0.15743 25 1PY 0.20949 -0.06842 -0.30321 0.17614 -0.03522 26 1PZ 0.33729 0.35333 0.15111 0.20447 0.01483 27 12 H 1S 0.16243 0.02446 0.04445 0.21113 -0.07875 28 13 H 1S -0.18039 0.03863 0.22359 -0.15140 0.05291 29 14 H 1S -0.15802 -0.27335 -0.19559 -0.07408 -0.03190 16 17 18 19 20 V V V V V Eigenvalues -- 0.09949 0.11223 0.14045 0.14817 0.16587 1 1 C 1S 0.08843 0.15615 -0.14499 0.45557 0.12286 2 1PX 0.31776 0.10541 0.49780 0.09141 -0.35448 3 1PY -0.45350 0.44175 0.12778 0.18643 -0.14167 4 1PZ 0.23809 0.02541 -0.11410 0.39780 0.03282 5 2 H 1S -0.02076 -0.02857 -0.02936 0.08739 -0.08160 6 3 C 1S 0.00066 0.00894 0.17752 -0.11680 -0.08789 7 1PX 0.01589 0.03954 0.43988 -0.24560 -0.29716 8 1PY -0.01261 0.02922 0.13156 -0.04728 -0.09243 9 1PZ 0.00788 -0.01458 -0.16212 0.16445 0.07410 10 4 H 1S -0.06946 0.09991 0.06910 0.04133 -0.07717 11 5 H 1S -0.01213 -0.02768 0.03156 -0.12227 0.00925 12 6 H 1S 0.10396 -0.02588 0.07601 0.03794 -0.09538 13 7 N 1S -0.01136 -0.36215 -0.01879 0.00808 -0.00283 14 1PX -0.36052 0.16902 0.08430 0.32620 -0.09917 15 1PY 0.00118 0.46062 -0.11413 0.07250 -0.03607 16 1PZ -0.27601 -0.24796 0.11347 0.21375 -0.08056 17 8 H 1S 0.00868 0.30502 0.10511 -0.04663 0.05159 18 9 C 1S -0.08279 0.20385 0.00112 -0.27502 0.35494 19 1PX 0.27843 -0.07950 0.41280 0.33611 0.36766 20 1PY 0.51226 0.38891 -0.19580 -0.15369 -0.04122 21 1PZ 0.20718 -0.12406 -0.03920 0.27211 -0.28792 22 10 H 1S -0.00732 0.00694 0.06959 -0.03975 0.04240 23 11 C 1S 0.01486 -0.03433 -0.13953 0.00823 -0.18224 24 1PX -0.01868 0.04322 0.33045 0.03066 0.48012 25 1PY 0.02057 -0.00345 -0.11125 -0.01112 -0.13045 26 1PZ 0.01353 -0.01616 -0.11821 0.03211 -0.20522 27 12 H 1S -0.08514 0.00118 -0.04625 -0.09310 -0.04782 28 13 H 1S 0.08605 0.08412 -0.05942 -0.02650 -0.03701 29 14 H 1S -0.01497 -0.04897 -0.02449 0.05607 -0.10902 21 22 23 24 25 V V V V V Eigenvalues -- 0.19481 0.20126 0.20313 0.21501 0.21690 1 1 C 1S 0.23389 -0.01827 0.02580 0.05014 0.17490 2 1PX 0.05869 -0.06103 0.04073 -0.02642 -0.01651 3 1PY -0.03342 -0.03732 -0.11734 -0.03328 -0.10935 4 1PZ -0.11624 -0.00811 0.00340 -0.15226 -0.26785 5 2 H 1S -0.34188 0.00440 -0.05314 -0.17345 -0.39208 6 3 C 1S -0.06011 0.00396 -0.00905 -0.01073 -0.02451 7 1PX -0.10382 0.11761 -0.22035 0.03343 0.01307 8 1PY -0.22386 0.03525 0.56640 0.02401 0.06166 9 1PZ -0.32407 0.42931 -0.12665 0.09988 0.16724 10 4 H 1S -0.23050 0.07362 0.54949 0.03972 0.08782 11 5 H 1S 0.41964 -0.43753 -0.05010 -0.08596 -0.14507 12 6 H 1S -0.11050 0.31075 -0.48809 0.06998 0.08446 13 7 N 1S -0.04305 -0.01167 0.02382 0.00571 -0.04107 14 1PX 0.11375 0.00344 -0.03241 0.02500 0.03911 15 1PY -0.07444 -0.05746 -0.03206 -0.05398 -0.07912 16 1PZ 0.01702 -0.00127 0.00566 0.01506 -0.06730 17 8 H 1S 0.13855 0.05579 -0.01933 0.04079 0.15533 18 9 C 1S -0.33722 -0.24189 -0.11277 -0.02527 0.00387 19 1PX 0.03208 0.01267 0.02592 -0.05189 -0.03759 20 1PY 0.03048 0.05126 0.03273 -0.08455 0.04165 21 1PZ -0.18296 -0.31641 -0.06556 -0.05621 0.01162 22 10 H 1S 0.42636 0.47623 0.15482 0.04739 -0.01170 23 11 C 1S 0.04336 0.01168 0.01159 -0.01564 0.06332 24 1PX -0.12009 -0.10584 -0.03743 0.23423 0.01903 25 1PY 0.04431 0.02561 0.03042 0.48278 -0.37159 26 1PZ -0.02918 -0.16370 -0.03015 0.30034 0.33447 27 12 H 1S 0.06044 0.17890 0.02745 -0.50514 -0.15743 28 13 H 1S 0.01590 0.00337 0.02142 0.50964 -0.38129 29 14 H 1S -0.07480 -0.18989 -0.05046 0.04600 0.44410 26 27 28 29 V V V V Eigenvalues -- 0.22272 0.23700 0.24207 0.25175 1 1 C 1S -0.27300 -0.03707 -0.11383 -0.04572 2 1PX -0.05252 0.08238 -0.14759 -0.02423 3 1PY 0.07224 -0.01761 -0.10704 -0.03383 4 1PZ 0.32695 -0.03536 0.14264 0.01491 5 2 H 1S 0.48720 -0.00795 0.14875 0.04201 6 3 C 1S 0.05968 0.57140 -0.26473 -0.00653 7 1PX -0.03593 -0.20212 0.03638 -0.00337 8 1PY -0.04090 -0.05124 0.03277 0.00756 9 1PZ -0.11566 0.05900 -0.01839 0.00050 10 4 H 1S -0.08893 -0.38521 0.17088 0.00799 11 5 H 1S 0.05500 -0.37274 0.14119 -0.00482 12 6 H 1S -0.10373 -0.40477 0.14561 -0.00271 13 7 N 1S -0.02153 -0.05435 -0.10158 -0.04132 14 1PX -0.02807 0.09584 0.20645 0.10697 15 1PY -0.00233 -0.16994 -0.39777 -0.15368 16 1PZ -0.03942 -0.10226 -0.27755 -0.12408 17 8 H 1S 0.01773 0.26622 0.56903 0.23646 18 9 C 1S -0.13130 -0.03322 -0.03076 -0.03788 19 1PX -0.00486 -0.00186 0.02581 -0.11858 20 1PY 0.07077 -0.05574 -0.11873 -0.02786 21 1PZ -0.29601 0.09579 0.10904 0.12564 22 10 H 1S 0.32437 -0.05314 -0.10024 -0.07123 23 11 C 1S 0.05580 -0.08127 -0.20572 0.58908 24 1PX 0.11405 -0.06681 -0.09878 0.15556 25 1PY -0.12313 0.03466 0.03697 0.02237 26 1PZ 0.32622 -0.00898 0.00302 -0.13112 27 12 H 1S -0.28058 0.08528 0.16957 -0.35522 28 13 H 1S -0.13566 0.07840 0.14823 -0.32223 29 14 H 1S 0.28032 0.03562 0.11982 -0.47944 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08875 2 1PX -0.02269 0.92878 3 1PY -0.08316 -0.08585 0.96113 4 1PZ -0.08106 -0.01405 -0.00960 1.06619 5 2 H 1S 0.56501 0.09593 -0.21006 -0.76425 0.83750 6 3 C 1S 0.22906 -0.37943 -0.09156 0.18529 -0.01778 7 1PX 0.43887 -0.53536 -0.16472 0.30109 -0.02916 8 1PY 0.13186 -0.18408 0.06787 0.07679 -0.00580 9 1PZ -0.16951 0.26623 0.05990 -0.03819 0.01935 10 4 H 1S -0.00760 -0.00676 -0.02891 0.00089 -0.00112 11 5 H 1S 0.01284 0.01175 0.00862 -0.00449 0.06341 12 6 H 1S -0.00146 -0.01505 0.01267 -0.00779 -0.00301 13 7 N 1S 0.09258 0.07413 0.28053 0.02310 -0.02736 14 1PX -0.25646 0.01933 -0.57825 -0.05237 -0.00145 15 1PY -0.28535 -0.12129 -0.55285 -0.07462 -0.00266 16 1PZ -0.10572 -0.06075 -0.23986 0.07901 0.02502 17 8 H 1S 0.02389 0.00746 -0.06627 0.00480 0.06648 18 9 C 1S 0.18596 0.30924 -0.11161 0.23107 0.00785 19 1PX -0.30658 -0.37861 0.19177 -0.35512 0.01660 20 1PY -0.13390 -0.23658 0.19421 -0.19465 0.04713 21 1PZ -0.22569 -0.34335 0.15005 -0.19152 0.01196 22 10 H 1S -0.00175 -0.02139 0.02224 -0.02334 0.04799 23 11 C 1S -0.00465 -0.01026 0.02895 0.00649 -0.00966 24 1PX 0.01287 0.02713 -0.04938 0.02258 0.00923 25 1PY 0.01336 0.01000 0.00864 0.01262 -0.00817 26 1PZ 0.01780 0.00423 0.00286 0.00583 -0.00954 27 12 H 1S 0.03968 0.05295 -0.03368 0.03745 0.00042 28 13 H 1S -0.01561 -0.02254 0.00747 -0.01918 0.01080 29 14 H 1S -0.00362 -0.00080 0.00729 -0.00231 0.00898 6 7 8 9 10 6 3 C 1S 1.08485 7 1PX -0.02807 1.07627 8 1PY -0.00702 -0.03017 1.17786 9 1PZ 0.01159 0.05008 0.01342 1.16079 10 4 H 1S 0.49809 -0.09451 -0.83779 -0.05531 0.83482 11 5 H 1S 0.50052 -0.05926 0.23778 0.81103 0.03070 12 6 H 1S 0.49851 -0.60590 0.37837 -0.45127 0.03055 13 7 N 1S 0.01837 0.03641 -0.01463 -0.02022 0.02441 14 1PX 0.04634 0.05348 0.04511 -0.02047 -0.06251 15 1PY 0.01064 0.02676 0.03350 -0.00684 -0.05304 16 1PZ -0.02754 -0.03206 -0.00177 0.00147 -0.01110 17 8 H 1S -0.02223 -0.03970 0.00662 0.02082 -0.00607 18 9 C 1S -0.00996 -0.02073 0.00831 -0.01777 -0.00728 19 1PX 0.01373 0.03365 -0.00645 0.00168 0.01242 20 1PY 0.01484 0.02949 -0.00028 0.00204 0.00745 21 1PZ -0.00726 0.02163 -0.01222 0.00151 0.01066 22 10 H 1S -0.00792 -0.00535 -0.00497 0.00846 0.00454 23 11 C 1S 0.01311 0.02159 0.00540 -0.00488 0.00326 24 1PX -0.02236 -0.03641 -0.00918 0.00834 -0.00583 25 1PY 0.00678 0.01114 0.00177 -0.00247 0.00166 26 1PZ 0.00496 0.00769 0.00200 -0.00026 0.00046 27 12 H 1S -0.00468 -0.01081 -0.00062 0.00181 -0.00270 28 13 H 1S 0.00217 0.00470 0.00079 -0.00027 0.00037 29 14 H 1S 0.00090 0.00343 0.00014 -0.00184 0.00091 11 12 13 14 15 11 5 H 1S 0.84532 12 6 H 1S 0.02816 0.83472 13 7 N 1S -0.00961 -0.00666 1.69715 14 1PX 0.01411 0.02071 0.18589 1.27584 15 1PY 0.01229 0.01440 0.20380 0.06364 1.07696 16 1PZ -0.00031 0.00426 -0.26950 -0.13021 -0.08197 17 8 H 1S 0.01889 0.01127 0.41741 -0.45684 0.42417 18 9 C 1S -0.00978 0.03939 0.10492 0.21286 -0.25723 19 1PX 0.00935 -0.05268 -0.04474 0.02631 0.12437 20 1PY 0.01352 -0.03720 0.26543 0.42844 -0.49652 21 1PZ 0.01071 -0.03592 -0.08087 -0.10212 0.12913 22 10 H 1S 0.01680 0.00021 0.02924 0.00832 0.03154 23 11 C 1S 0.00037 -0.00502 -0.02165 -0.03141 -0.00768 24 1PX -0.00304 0.01104 0.02382 0.03057 0.00875 25 1PY -0.00036 -0.00095 -0.03202 -0.02083 0.02224 26 1PZ 0.00075 -0.00112 0.00447 -0.01503 -0.01076 27 12 H 1S -0.00179 0.00852 0.00160 -0.00448 0.00388 28 13 H 1S 0.00185 -0.00373 0.03033 0.04075 -0.04638 29 14 H 1S -0.00022 -0.00049 -0.01011 -0.00830 0.02399 16 17 18 19 20 16 1PZ 1.37551 17 8 H 1S 0.60617 0.78325 18 9 C 1S 0.19970 0.00676 1.08730 19 1PX -0.08457 -0.01522 0.02396 0.95376 20 1PY 0.50737 -0.05853 -0.07497 0.06126 0.97237 21 1PZ -0.00359 -0.00415 0.08971 -0.03409 0.05167 22 10 H 1S -0.06925 -0.02779 0.56928 -0.10891 -0.13494 23 11 C 1S 0.01715 0.03515 0.22813 0.37996 -0.10115 24 1PX -0.02077 -0.05320 -0.44314 -0.54828 0.18419 25 1PY -0.02427 0.03292 0.14191 0.20267 0.06047 26 1PZ 0.00941 0.00721 0.15467 0.25259 -0.06494 27 12 H 1S -0.01043 0.00077 -0.00704 0.01403 0.00921 28 13 H 1S 0.04828 -0.01929 -0.00804 -0.00355 -0.02763 29 14 H 1S -0.03058 0.01147 0.01799 -0.00340 0.01623 21 22 23 24 25 21 1PZ 1.03510 22 10 H 1S 0.78152 0.86715 23 11 C 1S -0.16803 -0.01467 1.08080 24 1PX 0.27699 0.02918 0.04140 1.04691 25 1PY -0.08107 -0.00588 -0.01403 0.03992 1.15423 26 1PZ -0.01963 -0.02433 -0.01788 0.04355 -0.02181 27 12 H 1S 0.01070 -0.00994 0.50133 0.59539 0.26158 28 13 H 1S 0.00389 0.00892 0.50436 0.02522 -0.84016 29 14 H 1S -0.00699 0.06153 0.49555 0.13437 0.35184 26 27 28 29 26 1PZ 1.17621 27 12 H 1S 0.54067 0.84472 28 13 H 1S -0.07037 0.02233 0.84744 29 14 H 1S -0.75829 0.03134 0.02637 0.82829 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08875 2 1PX 0.00000 0.92878 3 1PY 0.00000 0.00000 0.96113 4 1PZ 0.00000 0.00000 0.00000 1.06619 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83750 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08485 7 1PX 0.00000 1.07627 8 1PY 0.00000 0.00000 1.17786 9 1PZ 0.00000 0.00000 0.00000 1.16079 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83482 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.84532 12 6 H 1S 0.00000 0.83472 13 7 N 1S 0.00000 0.00000 1.69715 14 1PX 0.00000 0.00000 0.00000 1.27584 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07696 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.37551 17 8 H 1S 0.00000 0.78325 18 9 C 1S 0.00000 0.00000 1.08730 19 1PX 0.00000 0.00000 0.00000 0.95376 20 1PY 0.00000 0.00000 0.00000 0.00000 0.97237 21 1PZ 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 1PZ 1.03510 22 10 H 1S 0.00000 0.86715 23 11 C 1S 0.00000 0.00000 1.08080 24 1PX 0.00000 0.00000 0.00000 1.04691 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15423 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 1.17621 27 12 H 1S 0.00000 0.84472 28 13 H 1S 0.00000 0.00000 0.84744 29 14 H 1S 0.00000 0.00000 0.00000 0.82829 Gross orbital populations: 1 1 1 C 1S 1.08875 2 1PX 0.92878 3 1PY 0.96113 4 1PZ 1.06619 5 2 H 1S 0.83750 6 3 C 1S 1.08485 7 1PX 1.07627 8 1PY 1.17786 9 1PZ 1.16079 10 4 H 1S 0.83482 11 5 H 1S 0.84532 12 6 H 1S 0.83472 13 7 N 1S 1.69715 14 1PX 1.27584 15 1PY 1.07696 16 1PZ 1.37551 17 8 H 1S 0.78325 18 9 C 1S 1.08730 19 1PX 0.95376 20 1PY 0.97237 21 1PZ 1.03510 22 10 H 1S 0.86715 23 11 C 1S 1.08080 24 1PX 1.04691 25 1PY 1.15423 26 1PZ 1.17621 27 12 H 1S 0.84472 28 13 H 1S 0.84744 29 14 H 1S 0.82829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.044858 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.499775 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.834824 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845317 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834716 7 N 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 5.425468 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.783254 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.048534 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867153 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.458153 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844721 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.847442 0.000000 14 H 0.000000 0.828289 Mulliken charges: 1 1 C -0.044858 2 H 0.162504 3 C -0.499775 4 H 0.165176 5 H 0.154683 6 H 0.165284 7 N -0.425468 8 H 0.216746 9 C -0.048534 10 H 0.132847 11 C -0.458153 12 H 0.155279 13 H 0.152558 14 H 0.171711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117647 3 C -0.014632 7 N -0.208722 9 C 0.084313 11 C 0.021395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0074 Y= -1.4933 Z= 1.3654 Tot= 2.2603 N-N= 1.182172786440D+02 E-N=-1.988223326021D+02 KE=-1.850676955388D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190648 -1.074788 2 O -0.962044 -0.973947 3 O -0.941150 -0.920668 4 O -0.792855 -0.769451 5 O -0.736507 -0.736486 6 O -0.619504 -0.589277 7 O -0.573086 -0.544111 8 O -0.538812 -0.521294 9 O -0.525608 -0.509014 10 O -0.496515 -0.485131 11 O -0.490388 -0.481013 12 O -0.460394 -0.448432 13 O -0.437899 -0.425414 14 O -0.413625 -0.406445 15 O -0.353317 -0.367913 16 V 0.099488 -0.196402 17 V 0.112235 -0.193064 18 V 0.140446 -0.163623 19 V 0.148167 -0.183777 20 V 0.165870 -0.165734 21 V 0.194807 -0.241646 22 V 0.201256 -0.227115 23 V 0.203131 -0.217318 24 V 0.215013 -0.213744 25 V 0.216901 -0.219991 26 V 0.222716 -0.215144 27 V 0.237000 -0.224365 28 V 0.242068 -0.185107 29 V 0.251753 -0.222021 Total kinetic energy from orbitals=-1.850676955388D+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 0.000000194 0.000033130 0.000000149 2 1 -0.000000855 0.000008852 0.000003587 3 6 -0.000008689 0.000011132 -0.000034732 4 1 0.000000884 0.000001783 -0.000003552 5 1 -0.000001969 -0.000000229 -0.000004350 6 1 0.000000971 -0.000000321 -0.000002589 7 7 0.000011685 -0.000011082 0.000072565 8 1 0.000000872 -0.000006570 0.000005337 9 6 0.000074965 -0.000054578 -0.000038039 10 1 -0.000003131 -0.000001465 -0.000006387 11 6 0.000382868 -0.000120901 -0.000159785 12 1 -0.000440862 -0.000087955 -0.000465668 13 1 0.000062414 0.000604757 0.000178899 14 1 -0.000079346 -0.000376553 0.000454567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604757 RMS 0.000181289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641265 RMS 0.000138194 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 --- 0.00689 0.00691 0.01844 0.02119 0.02538 Eigenvalues --- 0.03597 0.05053 0.05482 0.05673 0.05701 Eigenvalues --- 0.05761 0.10790 0.11997 0.14893 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16562 0.18383 0.26691 0.27125 0.31776 Eigenvalues --- 0.31787 0.31960 0.33437 0.33491 0.33773 Eigenvalues --- 0.33801 0.33845 0.33872 0.33956 0.34114 Eigenvalues --- 0.44380 RFO step: Lambda=-6.33892934D-06 EMin= 6.89168834D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274907 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08291 0.00000 0.00000 -0.00001 -0.00001 2.08290 R2 2.84556 -0.00001 0.00000 -0.00004 -0.00004 2.84552 R3 2.82290 -0.00001 0.00000 -0.00004 -0.00004 2.82286 R4 2.89153 0.00005 0.00000 0.00016 0.00016 2.89169 R5 2.07592 0.00000 0.00000 0.00000 0.00000 2.07592 R6 2.07139 0.00000 0.00000 -0.00001 -0.00001 2.07138 R7 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R8 1.92702 0.00000 0.00000 0.00000 0.00000 1.92702 R9 2.83456 -0.00005 0.00000 -0.00012 -0.00012 2.83443 R10 2.07716 -0.00001 0.00000 -0.00002 -0.00002 2.07714 R11 2.84534 -0.00007 0.00000 -0.00023 -0.00023 2.84511 R12 2.07547 -0.00064 0.00000 -0.00189 -0.00189 2.07357 R13 2.07404 -0.00063 0.00000 -0.00184 -0.00184 2.07219 R14 2.08198 -0.00059 0.00000 -0.00176 -0.00176 2.08022 A1 1.97834 -0.00003 0.00000 -0.00016 -0.00016 1.97819 A2 1.98353 0.00003 0.00000 -0.00012 -0.00012 1.98342 A3 2.07440 -0.00003 0.00000 -0.00008 -0.00008 2.07432 A4 2.11630 0.00000 0.00000 -0.00001 -0.00001 2.11629 A5 2.09519 0.00007 0.00000 0.00046 0.00046 2.09565 A6 1.93233 0.00000 0.00000 -0.00003 -0.00003 1.93230 A7 1.97845 0.00000 0.00000 0.00004 0.00004 1.97849 A8 1.93501 0.00000 0.00000 -0.00003 -0.00003 1.93498 A9 1.86791 0.00000 0.00000 0.00002 0.00002 1.86794 A10 1.87370 0.00000 0.00000 -0.00002 -0.00002 1.87368 A11 1.87176 0.00000 0.00000 0.00001 0.00001 1.87177 A12 2.01738 0.00004 0.00000 0.00002 0.00002 2.01740 A13 2.01186 0.00003 0.00000 -0.00009 -0.00009 2.01178 A14 2.06489 0.00004 0.00000 0.00063 0.00063 2.06551 A15 2.10503 -0.00005 0.00000 -0.00035 -0.00035 2.10467 A16 2.08149 -0.00003 0.00000 -0.00062 -0.00062 2.08087 A17 2.03210 0.00002 0.00000 0.00018 0.00018 2.03228 A18 1.97333 0.00001 0.00000 0.00007 0.00007 1.97340 A19 1.94104 0.00005 0.00000 0.00026 0.00026 1.94131 A20 1.93699 0.00007 0.00000 0.00045 0.00045 1.93744 A21 1.94950 0.00006 0.00000 0.00038 0.00038 1.94988 A22 1.89009 -0.00006 0.00000 -0.00038 -0.00038 1.88970 A23 1.86211 -0.00006 0.00000 -0.00041 -0.00041 1.86170 A24 1.88094 -0.00007 0.00000 -0.00038 -0.00038 1.88057 D1 1.02873 0.00000 0.00000 0.00024 0.00024 1.02897 D2 3.12802 0.00001 0.00000 0.00028 0.00028 3.12831 D3 -1.04895 0.00001 0.00000 0.00030 0.00030 -1.04865 D4 -2.79994 0.00000 0.00000 -0.00022 -0.00022 -2.80016 D5 -0.70064 0.00000 0.00000 -0.00018 -0.00018 -0.70082 D6 1.40557 0.00000 0.00000 -0.00016 -0.00016 1.40540 D7 -1.57138 -0.00001 0.00000 -0.00012 -0.00012 -1.57149 D8 0.52792 -0.00001 0.00000 -0.00008 -0.00008 0.52784 D9 2.63413 0.00000 0.00000 -0.00006 -0.00006 2.63407 D10 2.49827 0.00002 0.00000 0.00014 0.00014 2.49841 D11 0.04561 0.00004 0.00000 0.00062 0.00062 0.04623 D12 -2.60301 -0.00003 0.00000 -0.00118 -0.00118 -2.60419 D13 -0.04283 -0.00002 0.00000 -0.00051 -0.00051 -0.04335 D14 -0.03218 -0.00002 0.00000 -0.00081 -0.00081 -0.03299 D15 2.52800 -0.00001 0.00000 -0.00014 -0.00014 2.52786 D16 -0.01147 -0.00002 0.00000 -0.00095 -0.00095 -0.01242 D17 -2.47687 -0.00003 0.00000 -0.00042 -0.00042 -2.47730 D18 2.89002 -0.00006 0.00000 -0.00667 -0.00667 2.88335 D19 -1.28780 -0.00006 0.00000 -0.00668 -0.00668 -1.29447 D20 0.81168 -0.00005 0.00000 -0.00658 -0.00658 0.80509 D21 1.70141 -0.00004 0.00000 -0.00662 -0.00662 1.69479 D22 -2.47641 -0.00004 0.00000 -0.00662 -0.00662 -2.48303 D23 -0.37694 -0.00004 0.00000 -0.00653 -0.00653 -0.38346 D24 -0.80490 -0.00004 0.00000 -0.00585 -0.00585 -0.81076 D25 1.30046 -0.00004 0.00000 -0.00586 -0.00586 1.29461 D26 -2.88325 -0.00003 0.00000 -0.00576 -0.00576 -2.88901 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.009758 0.001800 NO RMS Displacement 0.002749 0.001200 NO Predicted change in Energy=-3.169472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629283 -0.055037 -0.443447 2 1 0 -0.533140 -0.224868 -1.528256 3 6 0 -1.965015 -0.475407 0.110172 4 1 0 -2.144405 -1.542989 -0.076519 5 1 0 -2.056135 -0.318908 1.191235 6 1 0 -2.780882 0.082897 -0.369732 7 7 0 0.049725 1.188147 0.030752 8 1 0 -0.430339 1.696402 0.773098 9 6 0 0.623765 -0.138550 0.430886 10 1 0 0.513324 -0.479695 1.469929 11 6 0 1.955105 -0.501942 -0.170956 12 1 0 2.778675 -0.266797 0.514959 13 1 0 2.000301 -1.571494 -0.408555 14 1 0 2.148426 0.056577 -1.099640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102223 0.000000 3 C 1.505784 2.190316 0.000000 4 H 2.155048 2.537944 1.098530 0.000000 5 H 2.185800 3.118331 1.096125 1.764473 0.000000 6 H 2.157275 2.547399 1.098931 1.770475 1.767293 7 N 1.493796 2.183311 2.613981 3.504971 2.837707 8 H 2.141752 2.999679 2.740703 3.762117 2.622885 9 C 1.530217 2.276866 2.630230 3.145262 2.791509 10 H 2.268677 3.185771 2.826857 3.253555 2.589526 11 C 2.636862 2.847876 3.930277 4.230683 4.240179 12 H 3.546486 3.891607 4.765497 5.120081 4.882157 13 H 3.035717 3.079847 4.146592 4.158083 4.536847 14 H 2.856347 2.730150 4.320538 4.694016 4.802857 6 7 8 9 10 6 H 0.000000 7 N 3.065013 0.000000 8 H 3.071565 1.019736 0.000000 9 C 3.504518 1.499918 2.143664 0.000000 10 H 3.814794 2.251189 2.472139 1.099175 0.000000 11 C 4.776099 2.554909 3.378506 1.505568 2.184429 12 H 5.640358 3.130253 3.770750 2.160359 2.467612 13 H 5.059470 3.407838 4.240692 2.157045 2.632837 14 H 4.983125 2.638708 3.584160 2.169142 3.092544 11 12 13 14 11 C 0.000000 12 H 1.097288 0.000000 13 H 1.096557 1.777915 0.000000 14 H 1.100805 1.763155 1.774868 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 -0.611419 -0.092336 -0.456539 2 1 0 -0.485898 -0.395733 -1.508722 3 6 0 -1.952731 -0.466589 0.116352 4 1 0 -2.108883 -1.552628 0.062480 5 1 0 -2.072908 -0.176784 1.166619 6 1 0 -2.766253 0.009942 -0.448227 7 7 0 0.034054 1.214330 -0.128796 8 1 0 -0.472760 1.802330 0.532458 9 6 0 0.621193 -0.039284 0.448678 10 1 0 0.491400 -0.248736 1.519878 11 6 0 1.972948 -0.448536 -0.072864 12 1 0 2.775318 -0.111971 0.595691 13 1 0 2.042557 -1.538379 -0.172033 14 1 0 2.179104 -0.007876 -1.060331 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6523928 3.3938923 2.9776020 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2228139874 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_irc3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000611 -0.000038 -0.000041 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) = 0.203701358216E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0011 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 -0.000009635 0.000043275 0.000049968 2 1 0.000010752 -0.000005981 -0.000005761 3 6 0.000005346 -0.000004742 -0.000016913 4 1 -0.000001479 -0.000002079 -0.000000232 5 1 0.000001400 -0.000000930 -0.000002197 6 1 -0.000000071 0.000001874 -0.000001921 7 7 0.000025823 0.000065135 0.000012467 8 1 -0.000001062 -0.000003132 0.000005539 9 6 -0.000082221 -0.000025036 0.000021147 10 1 -0.000027415 -0.000064333 -0.000021107 11 6 0.000119096 -0.000038327 -0.000071920 12 1 -0.000047784 0.000047356 -0.000079425 13 1 0.000027377 0.000076289 0.000075156 14 1 -0.000020127 -0.000089370 0.000035200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119096 RMS 0.000042759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089566 RMS 0.000026983 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= -4.57D-06 DEPred=-3.17D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 5.0454D-01 5.8541D-02 Trust test= 1.44D+00 RLast= 1.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00309 0.00689 0.01871 0.02122 0.02542 Eigenvalues --- 0.03595 0.05053 0.05482 0.05667 0.05698 Eigenvalues --- 0.05761 0.10781 0.11998 0.14887 0.15963 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16067 Eigenvalues --- 0.16575 0.18500 0.26690 0.27176 0.31409 Eigenvalues --- 0.31777 0.31953 0.33433 0.33611 0.33772 Eigenvalues --- 0.33800 0.33845 0.33913 0.34113 0.41612 Eigenvalues --- 0.44383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.62635865D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78942 -0.78942 Iteration 1 RMS(Cart)= 0.00555823 RMS(Int)= 0.00003022 Iteration 2 RMS(Cart)= 0.00003136 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08290 0.00001 -0.00001 0.00004 0.00003 2.08293 R2 2.84552 -0.00001 -0.00003 -0.00005 -0.00008 2.84544 R3 2.82286 0.00002 -0.00003 0.00009 0.00006 2.82292 R4 2.89169 -0.00001 0.00012 -0.00020 -0.00008 2.89161 R5 2.07592 0.00000 0.00000 0.00001 0.00001 2.07593 R6 2.07138 0.00000 -0.00001 -0.00001 -0.00002 2.07136 R7 2.07668 0.00000 0.00000 0.00001 0.00001 2.07669 R8 1.92702 0.00000 0.00000 0.00001 0.00001 1.92703 R9 2.83443 0.00002 -0.00010 0.00023 0.00013 2.83456 R10 2.07714 0.00000 -0.00001 0.00002 0.00001 2.07715 R11 2.84511 0.00009 -0.00018 0.00055 0.00036 2.84547 R12 2.07357 -0.00008 -0.00149 0.00007 -0.00143 2.07215 R13 2.07219 -0.00009 -0.00146 -0.00002 -0.00147 2.07072 R14 2.08022 -0.00008 -0.00139 0.00001 -0.00137 2.07885 A1 1.97819 0.00000 -0.00012 -0.00005 -0.00017 1.97802 A2 1.98342 -0.00001 -0.00009 0.00001 -0.00008 1.98334 A3 2.07432 -0.00001 -0.00006 -0.00027 -0.00033 2.07399 A4 2.11629 0.00001 -0.00001 0.00021 0.00020 2.11649 A5 2.09565 0.00001 0.00036 0.00008 0.00044 2.09609 A6 1.93230 0.00000 -0.00002 0.00003 0.00001 1.93231 A7 1.97849 0.00000 0.00003 -0.00002 0.00001 1.97850 A8 1.93498 0.00000 -0.00002 -0.00003 -0.00005 1.93493 A9 1.86794 0.00000 0.00002 -0.00001 0.00001 1.86795 A10 1.87368 0.00000 -0.00001 0.00001 -0.00001 1.87368 A11 1.87177 0.00000 0.00001 0.00002 0.00002 1.87179 A12 2.01740 0.00000 0.00001 -0.00003 -0.00002 2.01738 A13 2.01178 0.00001 -0.00007 -0.00007 -0.00013 2.01164 A14 2.06551 0.00000 0.00049 -0.00026 0.00023 2.06575 A15 2.10467 0.00000 -0.00028 -0.00002 -0.00030 2.10438 A16 2.08087 0.00001 -0.00049 0.00031 -0.00018 2.08070 A17 2.03228 -0.00001 0.00014 0.00000 0.00014 2.03241 A18 1.97340 0.00000 0.00005 0.00000 0.00005 1.97345 A19 1.94131 0.00000 0.00021 -0.00011 0.00010 1.94140 A20 1.93744 0.00001 0.00036 0.00002 0.00037 1.93781 A21 1.94988 0.00003 0.00030 0.00020 0.00050 1.95039 A22 1.88970 0.00000 -0.00030 0.00003 -0.00027 1.88943 A23 1.86170 -0.00002 -0.00032 -0.00017 -0.00050 1.86121 A24 1.88057 -0.00001 -0.00030 0.00003 -0.00027 1.88030 D1 1.02897 0.00000 0.00019 -0.00032 -0.00013 1.02884 D2 3.12831 0.00000 0.00022 -0.00032 -0.00010 3.12821 D3 -1.04865 0.00000 0.00024 -0.00034 -0.00010 -1.04875 D4 -2.80016 -0.00001 -0.00018 -0.00007 -0.00025 -2.80041 D5 -0.70082 -0.00001 -0.00014 -0.00007 -0.00021 -0.70104 D6 1.40540 -0.00001 -0.00013 -0.00009 -0.00022 1.40519 D7 -1.57149 0.00001 -0.00009 0.00019 0.00009 -1.57140 D8 0.52784 0.00001 -0.00006 0.00019 0.00013 0.52797 D9 2.63407 0.00001 -0.00005 0.00017 0.00013 2.63420 D10 2.49841 0.00001 0.00011 0.00041 0.00052 2.49893 D11 0.04623 0.00001 0.00049 0.00018 0.00067 0.04690 D12 -2.60419 0.00001 -0.00093 0.00070 -0.00023 -2.60442 D13 -0.04335 0.00000 -0.00040 0.00018 -0.00023 -0.04357 D14 -0.03299 0.00000 -0.00064 0.00024 -0.00040 -0.03339 D15 2.52786 -0.00001 -0.00011 -0.00029 -0.00040 2.52746 D16 -0.01242 0.00000 -0.00075 0.00039 -0.00036 -0.01279 D17 -2.47730 0.00000 -0.00033 -0.00007 -0.00040 -2.47770 D18 2.88335 -0.00004 -0.00527 -0.00890 -0.01416 2.86918 D19 -1.29447 -0.00004 -0.00527 -0.00892 -0.01419 -1.30867 D20 0.80509 -0.00003 -0.00520 -0.00874 -0.01394 0.79116 D21 1.69479 -0.00004 -0.00522 -0.00893 -0.01415 1.68064 D22 -2.48303 -0.00004 -0.00522 -0.00896 -0.01418 -2.49721 D23 -0.38346 -0.00004 -0.00515 -0.00877 -0.01393 -0.39739 D24 -0.81076 -0.00005 -0.00462 -0.00948 -0.01410 -0.82486 D25 1.29461 -0.00005 -0.00462 -0.00951 -0.01413 1.28048 D26 -2.88901 -0.00004 -0.00455 -0.00932 -0.01387 -2.90289 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.020392 0.001800 NO RMS Displacement 0.005558 0.001200 NO Predicted change in Energy=-2.824251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629066 -0.053717 -0.442935 2 1 0 -0.532412 -0.221355 -1.528056 3 6 0 -1.965267 -0.474823 0.108872 4 1 0 -2.144938 -1.541925 -0.080311 5 1 0 -2.057049 -0.320678 1.190207 6 1 0 -2.780592 0.084854 -0.370366 7 7 0 0.050181 1.188300 0.034072 8 1 0 -0.429838 1.694989 0.777526 9 6 0 0.623751 -0.139509 0.431439 10 1 0 0.513211 -0.482567 1.469844 11 6 0 1.955002 -0.502470 -0.171340 12 1 0 2.779246 -0.256091 0.508590 13 1 0 2.005231 -1.573421 -0.397764 14 1 0 2.142660 0.046748 -1.105853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102240 0.000000 3 C 1.505740 2.190172 0.000000 4 H 2.155023 2.537737 1.098535 0.000000 5 H 2.185761 3.118226 1.096115 1.764478 0.000000 6 H 2.157205 2.547219 1.098937 1.770479 1.767302 7 N 1.493827 2.183297 2.614117 3.505105 2.837971 8 H 2.141772 2.999767 2.740934 3.762321 2.623172 9 C 1.530177 2.276627 2.630495 3.145520 2.791996 10 H 2.268795 3.185744 2.827572 3.254378 2.590491 11 C 2.636769 2.847268 3.930369 4.230634 4.240686 12 H 3.544425 3.887958 4.766343 5.123257 4.884519 13 H 3.041556 3.089544 4.150718 4.162412 4.537967 14 H 2.851670 2.721424 4.315398 4.686055 4.800463 6 7 8 9 10 6 H 0.000000 7 N 3.065036 0.000000 8 H 3.071846 1.019743 0.000000 9 C 3.504680 1.499987 2.143644 0.000000 10 H 3.815427 2.251141 2.471921 1.099178 0.000000 11 C 4.776025 2.555238 3.378851 1.505760 2.184638 12 H 5.639203 3.123976 3.765270 2.160024 2.471885 13 H 5.065050 3.411130 4.241860 2.156889 2.627555 14 H 4.978033 2.642165 3.589089 2.169111 3.093460 11 12 13 14 11 C 0.000000 12 H 1.096533 0.000000 13 H 1.095778 1.776495 0.000000 14 H 1.100078 1.761641 1.773479 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 -0.611349 -0.092548 -0.456209 2 1 0 -0.485483 -0.396600 -1.508180 3 6 0 -1.952798 -0.466724 0.116297 4 1 0 -2.108786 -1.552814 0.062860 5 1 0 -2.073461 -0.176437 1.166365 6 1 0 -2.766130 0.009433 -0.448882 7 7 0 0.033905 1.214449 -0.129214 8 1 0 -0.472926 1.802637 0.531870 9 6 0 0.621265 -0.038849 0.448898 10 1 0 0.491754 -0.247432 1.520305 11 6 0 1.972976 -0.448701 -0.072841 12 1 0 2.775997 -0.099650 0.587240 13 1 0 2.047754 -1.538624 -0.157710 14 1 0 2.173381 -0.020727 -1.066243 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6513908 3.3938319 2.9773650 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2242620680 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_irc3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000839 -0.000051 -0.000093 Ang= 0.10 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) = 0.203658831111E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 1.0011 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 -0.000000920 0.000047468 0.000033616 2 1 0.000001586 0.000002063 -0.000017159 3 6 0.000004338 -0.000002983 0.000005436 4 1 -0.000000761 -0.000001262 0.000001114 5 1 0.000000755 -0.000000595 0.000003290 6 1 -0.000002644 0.000001394 0.000000725 7 7 0.000062781 0.000005502 -0.000007186 8 1 -0.000000220 -0.000007191 0.000003636 9 6 -0.000054587 -0.000020996 -0.000015222 10 1 -0.000008983 -0.000070937 -0.000034412 11 6 -0.000228829 0.000083826 0.000058884 12 1 0.000238197 0.000160948 0.000228363 13 1 -0.000015400 -0.000331466 0.000003844 14 1 0.000004688 0.000134229 -0.000264929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331466 RMS 0.000099259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356813 RMS 0.000074424 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= -4.25D-06 DEPred=-2.82D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 5.0454D-01 1.2700D-01 Trust test= 1.51D+00 RLast= 4.23D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00109 0.00689 0.01871 0.02122 0.02548 Eigenvalues --- 0.03614 0.05086 0.05482 0.05661 0.05696 Eigenvalues --- 0.05761 0.10810 0.11996 0.14893 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16350 Eigenvalues --- 0.16587 0.18592 0.26691 0.27193 0.31775 Eigenvalues --- 0.31938 0.32584 0.33432 0.33611 0.33779 Eigenvalues --- 0.33801 0.33845 0.33913 0.34114 0.44381 Eigenvalues --- 0.71626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.26754659D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28543 -1.54823 0.26279 Iteration 1 RMS(Cart)= 0.01066640 RMS(Int)= 0.00011172 Iteration 2 RMS(Cart)= 0.00011604 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08293 0.00002 0.00005 0.00006 0.00011 2.08304 R2 2.84544 0.00000 -0.00009 0.00002 -0.00008 2.84536 R3 2.82292 0.00000 0.00009 -0.00008 0.00000 2.82293 R4 2.89161 -0.00002 -0.00014 0.00015 0.00001 2.89163 R5 2.07593 0.00000 0.00001 0.00000 0.00001 2.07594 R6 2.07136 0.00000 -0.00002 0.00001 -0.00001 2.07135 R7 2.07669 0.00000 0.00001 0.00001 0.00002 2.07671 R8 1.92703 0.00000 0.00002 -0.00001 0.00001 1.92704 R9 2.83456 -0.00002 0.00020 -0.00041 -0.00021 2.83436 R10 2.07715 -0.00001 0.00001 -0.00008 -0.00007 2.07707 R11 2.84547 -0.00002 0.00053 -0.00069 -0.00017 2.84531 R12 2.07215 0.00036 -0.00134 0.00036 -0.00097 2.07117 R13 2.07072 0.00032 -0.00141 0.00025 -0.00116 2.06956 R14 2.07885 0.00029 -0.00130 0.00015 -0.00115 2.07769 A1 1.97802 0.00001 -0.00018 -0.00001 -0.00018 1.97783 A2 1.98334 -0.00003 -0.00007 -0.00024 -0.00031 1.98302 A3 2.07399 0.00001 -0.00041 0.00025 -0.00016 2.07383 A4 2.11649 0.00003 0.00026 -0.00007 0.00019 2.11668 A5 2.09609 -0.00002 0.00045 0.00012 0.00057 2.09666 A6 1.93231 0.00000 0.00002 -0.00002 0.00000 1.93231 A7 1.97850 0.00000 0.00000 0.00002 0.00002 1.97852 A8 1.93493 0.00000 -0.00006 0.00003 -0.00003 1.93490 A9 1.86795 0.00000 0.00001 0.00000 0.00001 1.86796 A10 1.87368 0.00000 0.00000 -0.00001 -0.00001 1.87366 A11 1.87179 0.00000 0.00003 -0.00001 0.00001 1.87180 A12 2.01738 -0.00003 -0.00003 -0.00007 -0.00010 2.01727 A13 2.01164 -0.00003 -0.00015 -0.00020 -0.00035 2.01129 A14 2.06575 -0.00002 0.00014 0.00044 0.00058 2.06632 A15 2.10438 0.00004 -0.00029 0.00042 0.00013 2.10451 A16 2.08070 0.00003 -0.00006 -0.00012 -0.00019 2.08051 A17 2.03241 -0.00003 0.00013 -0.00045 -0.00032 2.03209 A18 1.97345 -0.00002 0.00005 -0.00024 -0.00019 1.97326 A19 1.94140 -0.00006 0.00006 -0.00052 -0.00047 1.94094 A20 1.93781 -0.00005 0.00036 -0.00020 0.00016 1.93797 A21 1.95039 -0.00002 0.00054 -0.00006 0.00049 1.95087 A22 1.88943 0.00006 -0.00025 0.00038 0.00013 1.88956 A23 1.86121 0.00004 -0.00053 0.00002 -0.00051 1.86070 A24 1.88030 0.00005 -0.00024 0.00044 0.00019 1.88050 D1 1.02884 0.00000 -0.00023 0.00037 0.00014 1.02898 D2 3.12821 0.00000 -0.00020 0.00036 0.00016 3.12837 D3 -1.04875 0.00000 -0.00021 0.00038 0.00017 -1.04858 D4 -2.80041 0.00000 -0.00026 -0.00018 -0.00045 -2.80085 D5 -0.70104 0.00000 -0.00023 -0.00019 -0.00042 -0.70146 D6 1.40519 0.00000 -0.00024 -0.00017 -0.00041 1.40478 D7 -1.57140 0.00000 0.00015 -0.00038 -0.00023 -1.57162 D8 0.52797 0.00000 0.00018 -0.00039 -0.00020 0.52777 D9 2.63420 0.00000 0.00018 -0.00037 -0.00019 2.63401 D10 2.49893 -0.00001 0.00063 -0.00021 0.00042 2.49935 D11 0.04690 -0.00002 0.00070 0.00025 0.00095 0.04785 D12 -2.60442 0.00001 0.00002 -0.00085 -0.00083 -2.60525 D13 -0.04357 0.00001 -0.00016 0.00025 0.00009 -0.04348 D14 -0.03339 0.00001 -0.00030 -0.00014 -0.00044 -0.03383 D15 2.52746 0.00001 -0.00047 0.00096 0.00048 2.52794 D16 -0.01279 0.00000 -0.00022 -0.00055 -0.00077 -0.01356 D17 -2.47770 0.00003 -0.00041 0.00077 0.00036 -2.47734 D18 2.86918 -0.00004 -0.01645 -0.01144 -0.02789 2.84129 D19 -1.30867 -0.00004 -0.01649 -0.01145 -0.02794 -1.33661 D20 0.79116 -0.00003 -0.01618 -0.01108 -0.02726 0.76390 D21 1.68064 -0.00004 -0.01645 -0.01138 -0.02784 1.65280 D22 -2.49721 -0.00004 -0.01649 -0.01140 -0.02789 -2.52510 D23 -0.39739 -0.00003 -0.01618 -0.01102 -0.02721 -0.42459 D24 -0.82486 -0.00004 -0.01659 -0.01020 -0.02678 -0.85164 D25 1.28048 -0.00004 -0.01663 -0.01021 -0.02684 1.25364 D26 -2.90289 -0.00003 -0.01632 -0.00984 -0.02615 -2.92904 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.040982 0.001800 NO RMS Displacement 0.010666 0.001200 NO Predicted change in Energy=-3.336176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628817 -0.051617 -0.442422 2 1 0 -0.531784 -0.214614 -1.528274 3 6 0 -1.965892 -0.473513 0.106544 4 1 0 -2.146685 -1.539575 -0.087406 5 1 0 -2.058329 -0.323943 1.188460 6 1 0 -2.780184 0.089202 -0.370914 7 7 0 0.051503 1.187763 0.039896 8 1 0 -0.428146 1.691595 0.785531 9 6 0 0.623687 -0.142101 0.431940 10 1 0 0.513116 -0.488782 1.469098 11 6 0 1.954893 -0.503201 -0.171835 12 1 0 2.779932 -0.234404 0.497729 13 1 0 2.015233 -1.577320 -0.376789 14 1 0 2.131592 0.028846 -1.117633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102297 0.000000 3 C 1.505699 2.190051 0.000000 4 H 2.154989 2.537622 1.098540 0.000000 5 H 2.185736 3.118163 1.096111 1.764484 0.000000 6 H 2.157157 2.546977 1.098948 1.770484 1.767318 7 N 1.493830 2.183127 2.614223 3.505226 2.838282 8 H 2.141711 2.999678 2.741054 3.762427 2.623403 9 C 1.530184 2.276579 2.630900 3.146048 2.792598 10 H 2.269148 3.186098 2.828828 3.255981 2.591961 11 C 2.636798 2.847239 3.930767 4.231328 4.241284 12 H 3.540743 3.882337 4.767918 5.130049 4.888138 13 H 3.053372 3.109691 4.159490 4.172137 4.540360 14 H 2.842929 2.705822 4.305851 4.671720 4.795620 6 7 8 9 10 6 H 0.000000 7 N 3.064972 0.000000 8 H 3.071988 1.019746 0.000000 9 C 3.504914 1.499876 2.143320 0.000000 10 H 3.816483 2.250890 2.471292 1.099141 0.000000 11 C 4.776142 2.554815 3.378247 1.505671 2.184396 12 H 5.636856 3.110706 3.752875 2.159221 2.479257 13 H 5.076747 3.416949 4.243453 2.156455 2.616977 14 H 4.968580 2.647590 3.597086 2.168911 3.094928 11 12 13 14 11 C 0.000000 12 H 1.096018 0.000000 13 H 1.095162 1.775660 0.000000 14 H 1.099468 1.760408 1.772613 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 -0.611450 -0.092813 -0.455891 2 1 0 -0.485643 -0.397011 -1.507887 3 6 0 -1.953178 -0.466358 0.116262 4 1 0 -2.109599 -1.552395 0.062904 5 1 0 -2.074049 -0.175891 1.166251 6 1 0 -2.766142 0.010060 -0.449249 7 7 0 0.034219 1.214127 -0.129474 8 1 0 -0.472236 1.802461 0.531773 9 6 0 0.621377 -0.038997 0.448933 10 1 0 0.492605 -0.246592 1.520583 11 6 0 1.972995 -0.448710 -0.072898 12 1 0 2.776784 -0.075388 0.571936 13 1 0 2.058009 -1.539020 -0.130996 14 1 0 2.162272 -0.043846 -1.077433 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6562223 3.3933102 2.9772058 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2275244488 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_irc3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001319 -0.000127 -0.000088 Ang= 0.15 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) = 0.203604061174E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0011 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 0.000001425 0.000043031 -0.000002200 2 1 -0.000002779 -0.000017163 -0.000005248 3 6 0.000014618 -0.000009542 0.000034191 4 1 -0.000000457 -0.000001508 0.000002706 5 1 0.000002135 -0.000000708 0.000005716 6 1 0.000000017 0.000000372 0.000003642 7 7 0.000018372 0.000084153 -0.000010419 8 1 -0.000010254 0.000020819 -0.000005746 9 6 -0.000104288 -0.000004592 0.000009103 10 1 -0.000035095 -0.000107987 -0.000019423 11 6 -0.000406429 0.000105519 0.000107926 12 1 0.000481764 0.000244032 0.000447779 13 1 -0.000011855 -0.000647273 -0.000060245 14 1 0.000052824 0.000290848 -0.000507784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647273 RMS 0.000187981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696052 RMS 0.000144109 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= -5.48D-06 DEPred=-3.34D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 5.0454D-01 2.4602D-01 Trust test= 1.64D+00 RLast= 8.20D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00054 0.00689 0.01882 0.02127 0.02560 Eigenvalues --- 0.03614 0.05118 0.05482 0.05657 0.05698 Eigenvalues --- 0.05762 0.10810 0.11997 0.14897 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16319 Eigenvalues --- 0.16601 0.18566 0.26727 0.27283 0.31776 Eigenvalues --- 0.31952 0.32721 0.33438 0.33611 0.33795 Eigenvalues --- 0.33801 0.33845 0.33912 0.34114 0.44382 Eigenvalues --- 0.98736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.45540830D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.16973 -1.57217 -3.28710 2.68954 Iteration 1 RMS(Cart)= 0.01991864 RMS(Int)= 0.00038992 Iteration 2 RMS(Cart)= 0.00040449 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08304 0.00001 0.00029 -0.00012 0.00017 2.08321 R2 2.84536 0.00001 -0.00012 0.00004 -0.00008 2.84528 R3 2.82293 0.00002 0.00016 0.00000 0.00015 2.82308 R4 2.89163 -0.00005 -0.00043 0.00024 -0.00020 2.89143 R5 2.07594 0.00000 0.00004 -0.00003 0.00001 2.07595 R6 2.07135 0.00001 0.00000 0.00002 0.00003 2.07138 R7 2.07671 0.00000 0.00005 -0.00004 0.00001 2.07672 R8 1.92704 0.00001 0.00002 0.00006 0.00008 1.92712 R9 2.83436 0.00009 -0.00005 0.00026 0.00021 2.83457 R10 2.07707 0.00002 -0.00011 0.00015 0.00004 2.07712 R11 2.84531 0.00011 0.00048 -0.00035 0.00014 2.84544 R12 2.07117 0.00070 0.00213 0.00017 0.00230 2.07347 R13 2.06956 0.00065 0.00156 0.00011 0.00167 2.07122 R14 2.07769 0.00059 0.00141 -0.00009 0.00132 2.07901 A1 1.97783 0.00004 -0.00008 0.00005 -0.00003 1.97780 A2 1.98302 -0.00003 -0.00041 0.00039 -0.00002 1.98300 A3 2.07383 0.00002 -0.00032 0.00039 0.00007 2.07390 A4 2.11668 0.00000 0.00056 -0.00043 0.00013 2.11681 A5 2.09666 -0.00008 0.00028 -0.00045 -0.00017 2.09649 A6 1.93231 0.00000 0.00007 -0.00008 -0.00001 1.93230 A7 1.97852 0.00000 -0.00006 0.00004 -0.00002 1.97850 A8 1.93490 0.00000 -0.00001 0.00004 0.00003 1.93493 A9 1.86796 0.00000 -0.00004 0.00001 -0.00003 1.86793 A10 1.87366 0.00000 0.00002 0.00000 0.00002 1.87368 A11 1.87180 0.00000 0.00002 -0.00002 0.00001 1.87181 A12 2.01727 -0.00005 -0.00028 0.00005 -0.00023 2.01704 A13 2.01129 -0.00002 -0.00061 0.00078 0.00017 2.01146 A14 2.06632 -0.00006 -0.00029 -0.00015 -0.00045 2.06588 A15 2.10451 0.00008 0.00106 0.00032 0.00137 2.10588 A16 2.08051 0.00003 0.00114 -0.00021 0.00093 2.08144 A17 2.03209 -0.00001 -0.00109 0.00048 -0.00061 2.03149 A18 1.97326 -0.00003 -0.00056 -0.00022 -0.00078 1.97248 A19 1.94094 -0.00008 -0.00166 -0.00027 -0.00193 1.93900 A20 1.93797 -0.00007 -0.00066 0.00039 -0.00027 1.93770 A21 1.95087 -0.00003 0.00033 0.00029 0.00062 1.95149 A22 1.88956 0.00008 0.00114 -0.00011 0.00103 1.89059 A23 1.86070 0.00004 -0.00029 -0.00033 -0.00061 1.86009 A24 1.88050 0.00006 0.00127 0.00000 0.00127 1.88176 D1 1.02898 0.00000 -0.00043 -0.00007 -0.00050 1.02848 D2 3.12837 -0.00001 -0.00048 -0.00008 -0.00056 3.12781 D3 -1.04858 -0.00001 -0.00050 -0.00004 -0.00054 -1.04911 D4 -2.80085 -0.00001 -0.00052 0.00012 -0.00039 -2.80125 D5 -0.70146 -0.00001 -0.00056 0.00011 -0.00045 -0.70191 D6 1.40478 -0.00001 -0.00058 0.00015 -0.00043 1.40435 D7 -1.57162 0.00001 -0.00012 -0.00018 -0.00030 -1.57192 D8 0.52777 0.00001 -0.00016 -0.00019 -0.00035 0.52742 D9 2.63401 0.00001 -0.00018 -0.00015 -0.00033 2.63367 D10 2.49935 -0.00003 0.00084 -0.00121 -0.00036 2.49898 D11 0.04785 -0.00005 0.00081 -0.00127 -0.00047 0.04738 D12 -2.60525 0.00004 0.00124 0.00010 0.00134 -2.60391 D13 -0.04348 0.00002 0.00144 -0.00008 0.00135 -0.04213 D14 -0.03383 0.00002 0.00100 0.00009 0.00109 -0.03274 D15 2.52794 0.00000 0.00119 -0.00009 0.00110 2.52904 D16 -0.01356 0.00002 0.00067 -0.00012 0.00055 -0.01301 D17 -2.47734 0.00004 0.00167 -0.00012 0.00155 -2.47580 D18 2.84129 -0.00001 -0.05103 -0.00184 -0.05287 2.78842 D19 -1.33661 -0.00001 -0.05115 -0.00190 -0.05306 -1.38967 D20 0.76390 0.00000 -0.04977 -0.00145 -0.05121 0.71269 D21 1.65280 -0.00003 -0.05106 -0.00203 -0.05309 1.59971 D22 -2.52510 -0.00004 -0.05119 -0.00209 -0.05327 -2.57837 D23 -0.42459 -0.00002 -0.04980 -0.00163 -0.05143 -0.47602 D24 -0.85164 -0.00004 -0.05080 -0.00201 -0.05281 -0.90445 D25 1.25364 -0.00004 -0.05092 -0.00207 -0.05299 1.20065 D26 -2.92904 -0.00002 -0.04953 -0.00161 -0.05114 -2.98018 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.078175 0.001800 NO RMS Displacement 0.019925 0.001200 NO Predicted change in Energy=-1.093200D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628739 -0.047147 -0.442276 2 1 0 -0.531581 -0.201768 -1.529434 3 6 0 -1.966793 -0.470845 0.102788 4 1 0 -2.149718 -1.534882 -0.100104 5 1 0 -2.059184 -0.330162 1.185914 6 1 0 -2.779822 0.097522 -0.370124 7 7 0 0.053950 1.187064 0.050095 8 1 0 -0.425327 1.686019 0.799295 9 6 0 0.623044 -0.147226 0.431892 10 1 0 0.510903 -0.503131 1.465776 11 6 0 1.955051 -0.504590 -0.172516 12 1 0 2.780867 -0.193036 0.479316 13 1 0 2.034883 -1.585256 -0.337135 14 1 0 2.112587 -0.004225 -1.139563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102389 0.000000 3 C 1.505657 2.190065 0.000000 4 H 2.154951 2.537429 1.098545 0.000000 5 H 2.185697 3.118200 1.096125 1.764480 0.000000 6 H 2.157150 2.547187 1.098955 1.770504 1.767338 7 N 1.493911 2.183258 2.614354 3.505382 2.838555 8 H 2.141668 2.999668 2.741041 3.762532 2.623728 9 C 1.530080 2.276606 2.630645 3.145921 2.792196 10 H 2.268780 3.185730 2.828030 3.255057 2.591059 11 C 2.637801 2.848907 3.931640 4.232715 4.241443 12 H 3.534971 3.873947 4.770663 5.142659 4.893278 13 H 3.077615 3.149977 4.177183 4.191612 4.544923 14 H 2.828943 2.680046 4.289815 4.646572 4.787248 6 7 8 9 10 6 H 0.000000 7 N 3.064956 0.000000 8 H 3.071565 1.019786 0.000000 9 C 3.504658 1.499989 2.143561 0.000000 10 H 3.815780 2.251603 2.472469 1.099163 0.000000 11 C 4.777093 2.554493 3.377778 1.505743 2.183934 12 H 5.632693 3.086257 3.730002 2.158830 2.494393 13 H 5.100414 3.429257 4.247982 2.156994 2.596921 14 H 4.953590 2.659406 3.613461 2.169945 3.098724 11 12 13 14 11 C 0.000000 12 H 1.097234 0.000000 13 H 1.096044 1.778022 0.000000 14 H 1.100165 1.761539 1.774708 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 -0.611940 -0.092256 -0.456175 2 1 0 -0.486719 -0.395185 -1.508703 3 6 0 -1.953552 -0.465961 0.116036 4 1 0 -2.110663 -1.551813 0.060871 5 1 0 -2.073639 -0.177284 1.166623 6 1 0 -2.766556 0.011955 -0.448165 7 7 0 0.034668 1.213954 -0.128326 8 1 0 -0.471523 1.801742 0.533670 9 6 0 0.621104 -0.040466 0.448294 10 1 0 0.492236 -0.250702 1.519439 11 6 0 1.973494 -0.448376 -0.073158 12 1 0 2.777745 -0.029935 0.544911 13 1 0 2.078466 -1.539339 -0.082837 14 1 0 2.143338 -0.084753 -1.097508 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6606228 3.3920644 2.9764639 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2195028062 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_irc3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001663 -0.000218 -0.000218 Ang= 0.19 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) = 0.203519989994E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0011 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 0.000073274 0.000033122 -0.000110541 2 1 -0.000023638 -0.000006179 0.000035189 3 6 -0.000015041 0.000000477 0.000048737 4 1 -0.000000964 -0.000000426 0.000000613 5 1 -0.000001826 -0.000000101 0.000001110 6 1 0.000001812 -0.000003070 0.000004818 7 7 -0.000034579 -0.000051464 0.000039785 8 1 0.000023538 -0.000001910 -0.000003636 9 6 0.000014383 0.000030395 -0.000074688 10 1 -0.000027392 -0.000009806 0.000021827 11 6 -0.000155060 0.000029886 0.000041278 12 1 0.000111811 0.000046544 0.000084706 13 1 0.000013200 -0.000104643 -0.000013910 14 1 0.000020481 0.000037176 -0.000075288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155060 RMS 0.000049873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147690 RMS 0.000030651 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= -8.41D-06 DEPred=-1.09D-05 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 5.0454D-01 4.7224D-01 Trust test= 7.69D-01 RLast= 1.57D-01 DXMaxT set to 4.72D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00048 0.00689 0.01880 0.02126 0.02563 Eigenvalues --- 0.03602 0.05125 0.05482 0.05649 0.05711 Eigenvalues --- 0.05761 0.10825 0.11992 0.14971 0.15976 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16190 Eigenvalues --- 0.16607 0.18511 0.26745 0.27301 0.31785 Eigenvalues --- 0.31945 0.32777 0.33454 0.33618 0.33794 Eigenvalues --- 0.33802 0.33845 0.33914 0.34114 0.44385 Eigenvalues --- 0.56974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-9.63468054D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14316 -0.17519 -0.18625 0.34312 -0.12484 Iteration 1 RMS(Cart)= 0.00180944 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08321 -0.00004 0.00001 -0.00012 -0.00011 2.08310 R2 2.84528 0.00004 0.00000 0.00011 0.00012 2.84540 R3 2.82308 -0.00003 0.00000 -0.00005 -0.00004 2.82304 R4 2.89143 -0.00002 0.00001 -0.00003 -0.00002 2.89141 R5 2.07595 0.00000 0.00000 0.00000 0.00000 2.07595 R6 2.07138 0.00000 0.00001 0.00000 0.00001 2.07138 R7 2.07672 -0.00001 0.00000 -0.00002 -0.00002 2.07671 R8 1.92712 -0.00001 0.00001 -0.00004 -0.00003 1.92709 R9 2.83457 -0.00001 -0.00001 -0.00015 -0.00015 2.83442 R10 2.07712 0.00003 0.00000 0.00009 0.00009 2.07721 R11 2.84544 -0.00003 -0.00008 -0.00002 -0.00010 2.84534 R12 2.07347 0.00015 0.00043 0.00009 0.00052 2.07399 R13 2.07122 0.00011 0.00037 -0.00003 0.00034 2.07156 R14 2.07901 0.00009 0.00031 -0.00005 0.00025 2.07926 A1 1.97780 0.00001 0.00002 0.00007 0.00008 1.97789 A2 1.98300 0.00002 0.00001 0.00024 0.00025 1.98325 A3 2.07390 0.00004 0.00008 0.00020 0.00027 2.07418 A4 2.11681 -0.00003 -0.00003 -0.00016 -0.00020 2.11661 A5 2.09649 -0.00005 -0.00008 -0.00032 -0.00040 2.09609 A6 1.93230 0.00000 -0.00001 0.00001 0.00000 1.93231 A7 1.97850 0.00000 0.00000 0.00001 0.00001 1.97851 A8 1.93493 0.00000 0.00001 0.00002 0.00003 1.93496 A9 1.86793 0.00000 0.00000 -0.00001 -0.00001 1.86792 A10 1.87368 0.00000 0.00000 -0.00001 -0.00001 1.87367 A11 1.87181 0.00000 0.00000 -0.00002 -0.00002 1.87179 A12 2.01704 -0.00001 -0.00002 0.00024 0.00021 2.01726 A13 2.01146 -0.00003 0.00005 -0.00018 -0.00012 2.01134 A14 2.06588 -0.00003 -0.00006 -0.00026 -0.00031 2.06556 A15 2.10588 0.00004 0.00021 0.00029 0.00050 2.10638 A16 2.08144 -0.00002 0.00010 -0.00016 -0.00005 2.08138 A17 2.03149 0.00002 -0.00008 0.00006 -0.00003 2.03146 A18 1.97248 -0.00001 -0.00011 0.00003 -0.00008 1.97240 A19 1.93900 0.00000 -0.00025 0.00008 -0.00017 1.93884 A20 1.93770 0.00001 -0.00007 0.00014 0.00007 1.93777 A21 1.95149 0.00001 0.00001 0.00015 0.00016 1.95165 A22 1.89059 0.00000 0.00016 -0.00013 0.00002 1.89061 A23 1.86009 -0.00001 -0.00001 -0.00014 -0.00016 1.85993 A24 1.88176 -0.00001 0.00019 -0.00012 0.00006 1.88183 D1 1.02848 0.00000 -0.00002 -0.00013 -0.00015 1.02833 D2 3.12781 0.00000 -0.00003 -0.00013 -0.00016 3.12766 D3 -1.04911 0.00000 -0.00002 -0.00014 -0.00016 -1.04928 D4 -2.80125 0.00002 -0.00002 0.00016 0.00015 -2.80110 D5 -0.70191 0.00002 -0.00003 0.00017 0.00014 -0.70177 D6 1.40435 0.00002 -0.00002 0.00016 0.00014 1.40448 D7 -1.57192 -0.00001 -0.00007 -0.00010 -0.00017 -1.57209 D8 0.52742 -0.00001 -0.00008 -0.00009 -0.00018 0.52724 D9 2.63367 -0.00001 -0.00008 -0.00010 -0.00018 2.63349 D10 2.49898 -0.00001 -0.00016 0.00019 0.00003 2.49901 D11 0.04738 -0.00002 -0.00017 -0.00005 -0.00021 0.04717 D12 -2.60391 0.00000 0.00012 0.00011 0.00023 -2.60368 D13 -0.04213 0.00001 0.00018 0.00023 0.00041 -0.04172 D14 -0.03274 0.00000 0.00016 0.00002 0.00018 -0.03256 D15 2.52904 0.00001 0.00021 0.00014 0.00035 2.52940 D16 -0.01301 0.00002 0.00006 0.00061 0.00067 -0.01233 D17 -2.47580 0.00003 0.00025 0.00069 0.00093 -2.47486 D18 2.78842 0.00000 -0.00442 -0.00042 -0.00483 2.78359 D19 -1.38967 0.00000 -0.00444 -0.00043 -0.00487 -1.39453 D20 0.71269 0.00001 -0.00424 -0.00039 -0.00463 0.70806 D21 1.59971 -0.00001 -0.00445 -0.00054 -0.00499 1.59472 D22 -2.57837 -0.00001 -0.00446 -0.00056 -0.00502 -2.58340 D23 -0.47602 -0.00001 -0.00427 -0.00052 -0.00478 -0.48081 D24 -0.90445 0.00000 -0.00435 -0.00039 -0.00475 -0.90920 D25 1.20065 0.00000 -0.00437 -0.00041 -0.00478 1.19587 D26 -2.98018 0.00000 -0.00417 -0.00037 -0.00454 -2.98473 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.007297 0.001800 NO RMS Displacement 0.001810 0.001200 NO Predicted change in Energy=-1.544171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628863 -0.046727 -0.442657 2 1 0 -0.531999 -0.200602 -1.529888 3 6 0 -1.966874 -0.470563 0.102577 4 1 0 -2.150124 -1.534396 -0.101093 5 1 0 -2.058844 -0.330730 1.185851 6 1 0 -2.779954 0.098360 -0.369558 7 7 0 0.054145 1.186862 0.050758 8 1 0 -0.424764 1.685374 0.800467 9 6 0 0.622830 -0.147811 0.431507 10 1 0 0.510200 -0.504626 1.465076 11 6 0 1.955124 -0.504649 -0.172450 12 1 0 2.780803 -0.189175 0.478134 13 1 0 2.037029 -1.585880 -0.333496 14 1 0 2.111411 -0.007100 -1.141302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102330 0.000000 3 C 1.505719 2.190133 0.000000 4 H 2.155008 2.537476 1.098546 0.000000 5 H 2.185759 3.118241 1.096127 1.764475 0.000000 6 H 2.157218 2.547360 1.098947 1.770495 1.767319 7 N 1.493888 2.183361 2.614242 3.505298 2.838353 8 H 2.141772 2.999826 2.741025 3.762525 2.623626 9 C 1.530070 2.276727 2.630386 3.145720 2.791750 10 H 2.268607 3.185658 2.827270 3.254326 2.590018 11 C 2.638123 2.849713 3.931777 4.233029 4.241128 12 H 3.534680 3.873879 4.770813 5.143847 4.893167 13 H 3.080241 3.154402 4.179154 4.193913 4.545326 14 H 2.828211 2.678817 4.288874 4.644928 4.786587 6 7 8 9 10 6 H 0.000000 7 N 3.064902 0.000000 8 H 3.071562 1.019770 0.000000 9 C 3.504461 1.499908 2.143398 0.000000 10 H 3.815047 2.251535 2.472238 1.099212 0.000000 11 C 4.777388 2.554359 3.377371 1.505691 2.183872 12 H 5.632342 3.083957 3.727398 2.158873 2.495837 13 H 5.103067 3.430390 4.248223 2.157134 2.595222 14 H 4.952996 2.660620 3.614847 2.170116 3.099132 11 12 13 14 11 C 0.000000 12 H 1.097510 0.000000 13 H 1.096223 1.778406 0.000000 14 H 1.100298 1.761763 1.775001 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 -0.612077 -0.092065 -0.456527 2 1 0 -0.487217 -0.394563 -1.509160 3 6 0 -1.953563 -0.465855 0.116088 4 1 0 -2.110879 -1.551653 0.060442 5 1 0 -2.073162 -0.177699 1.166877 6 1 0 -2.766742 0.012474 -0.447495 7 7 0 0.034730 1.213843 -0.127977 8 1 0 -0.471103 1.801410 0.534464 9 6 0 0.620964 -0.040887 0.447963 10 1 0 0.491740 -0.251784 1.518986 11 6 0 1.973620 -0.448218 -0.073101 12 1 0 2.777692 -0.025814 0.542992 13 1 0 2.080703 -1.539183 -0.078817 14 1 0 2.142193 -0.087940 -1.098986 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6623972 3.3918220 2.9764329 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2188366270 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_irc3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000019 -0.000016 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) = 0.203517821322E-01 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 1.0011 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 0.000029342 0.000010053 -0.000060266 2 1 -0.000016885 0.000001705 0.000023261 3 6 -0.000009225 -0.000000249 0.000025241 4 1 0.000000991 0.000001736 -0.000000396 5 1 0.000000081 0.000000316 -0.000002111 6 1 0.000002808 -0.000001248 0.000001480 7 7 -0.000024041 -0.000001676 0.000029406 8 1 -0.000004252 0.000004987 -0.000013974 9 6 0.000056097 -0.000004378 -0.000044268 10 1 -0.000012617 -0.000006852 0.000016854 11 6 -0.000045464 -0.000002971 0.000020191 12 1 0.000013253 0.000002900 0.000007974 13 1 0.000006659 -0.000003640 -0.000002544 14 1 0.000003253 -0.000000684 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060266 RMS 0.000019683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028626 RMS 0.000010285 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= -2.17D-07 DEPred=-1.54D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.45D-02 DXMaxT set to 4.72D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00047 0.00689 0.01881 0.02133 0.02681 Eigenvalues --- 0.03565 0.04510 0.05482 0.05641 0.05711 Eigenvalues --- 0.05761 0.10574 0.11994 0.13742 0.15967 Eigenvalues --- 0.15985 0.15999 0.16000 0.16001 0.16022 Eigenvalues --- 0.16679 0.18384 0.24926 0.27031 0.30895 Eigenvalues --- 0.31787 0.32458 0.33220 0.33580 0.33777 Eigenvalues --- 0.33800 0.33844 0.33922 0.34117 0.38085 Eigenvalues --- 0.44369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.59368061D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23931 -0.23756 -0.06204 0.10669 -0.04641 Iteration 1 RMS(Cart)= 0.00025739 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08310 -0.00002 -0.00003 -0.00007 -0.00010 2.08300 R2 2.84540 0.00001 0.00003 0.00004 0.00007 2.84546 R3 2.82304 -0.00001 -0.00001 -0.00004 -0.00005 2.82299 R4 2.89141 0.00000 -0.00001 0.00004 0.00003 2.89145 R5 2.07595 0.00000 0.00000 -0.00001 -0.00001 2.07594 R6 2.07138 0.00000 0.00000 -0.00001 -0.00001 2.07137 R7 2.07671 0.00000 0.00000 -0.00001 -0.00001 2.07669 R8 1.92709 -0.00001 -0.00001 -0.00001 -0.00002 1.92707 R9 2.83442 0.00002 -0.00002 0.00005 0.00003 2.83445 R10 2.07721 0.00002 0.00003 0.00005 0.00008 2.07729 R11 2.84534 -0.00003 0.00000 -0.00014 -0.00013 2.84521 R12 2.07399 0.00002 0.00012 0.00000 0.00013 2.07412 R13 2.07156 0.00000 0.00009 -0.00002 0.00006 2.07163 R14 2.07926 0.00000 0.00007 -0.00003 0.00004 2.07930 A1 1.97789 0.00001 0.00002 0.00001 0.00003 1.97792 A2 1.98325 0.00002 0.00007 0.00004 0.00012 1.98337 A3 2.07418 0.00001 0.00006 0.00017 0.00023 2.07441 A4 2.11661 -0.00002 -0.00005 -0.00011 -0.00015 2.11646 A5 2.09609 -0.00002 -0.00011 -0.00013 -0.00024 2.09585 A6 1.93231 0.00000 0.00000 -0.00001 -0.00001 1.93230 A7 1.97851 0.00000 0.00000 0.00000 0.00000 1.97851 A8 1.93496 0.00000 0.00001 -0.00001 0.00000 1.93496 A9 1.86792 0.00000 0.00000 0.00001 0.00001 1.86792 A10 1.87367 0.00000 0.00000 0.00000 0.00000 1.87368 A11 1.87179 0.00000 -0.00001 0.00000 0.00000 1.87178 A12 2.01726 -0.00001 0.00006 -0.00010 -0.00004 2.01721 A13 2.01134 0.00000 -0.00001 0.00019 0.00018 2.01152 A14 2.06556 -0.00001 -0.00010 -0.00011 -0.00020 2.06536 A15 2.10638 0.00002 0.00010 0.00010 0.00020 2.10658 A16 2.08138 -0.00001 -0.00001 -0.00003 -0.00004 2.08134 A17 2.03146 0.00002 0.00002 0.00011 0.00013 2.03159 A18 1.97240 -0.00001 -0.00001 -0.00002 -0.00003 1.97237 A19 1.93884 0.00000 -0.00001 -0.00001 -0.00002 1.93882 A20 1.93777 0.00001 0.00002 0.00005 0.00007 1.93784 A21 1.95165 0.00000 0.00003 0.00000 0.00004 1.95169 A22 1.89061 -0.00001 -0.00001 -0.00002 -0.00004 1.89057 A23 1.85993 0.00000 -0.00003 -0.00001 -0.00004 1.85989 A24 1.88183 0.00000 -0.00001 -0.00001 -0.00002 1.88181 D1 1.02833 0.00000 -0.00005 0.00006 0.00001 1.02834 D2 3.12766 0.00000 -0.00005 0.00007 0.00002 3.12767 D3 -1.04928 0.00000 -0.00005 0.00006 0.00001 -1.04927 D4 -2.80110 0.00000 0.00005 0.00000 0.00005 -2.80105 D5 -0.70177 0.00000 0.00005 0.00001 0.00005 -0.70172 D6 1.40448 0.00000 0.00005 0.00000 0.00005 1.40453 D7 -1.57209 0.00000 -0.00002 -0.00008 -0.00010 -1.57219 D8 0.52724 0.00000 -0.00002 -0.00007 -0.00009 0.52715 D9 2.63349 0.00000 -0.00003 -0.00007 -0.00010 2.63339 D10 2.49901 -0.00001 0.00000 -0.00047 -0.00046 2.49855 D11 0.04717 -0.00001 -0.00008 -0.00039 -0.00047 0.04670 D12 -2.60368 0.00000 0.00010 -0.00003 0.00007 -2.60361 D13 -0.04172 0.00000 0.00008 -0.00009 -0.00001 -0.04173 D14 -0.03256 0.00000 0.00005 0.00006 0.00011 -0.03245 D15 2.52940 0.00000 0.00004 -0.00001 0.00003 2.52943 D16 -0.01233 0.00001 0.00019 -0.00007 0.00013 -0.01221 D17 -2.47486 0.00000 0.00019 -0.00013 0.00005 -2.47481 D18 2.78359 0.00000 -0.00023 -0.00013 -0.00035 2.78324 D19 -1.39453 0.00000 -0.00023 -0.00013 -0.00036 -1.39490 D20 0.70806 0.00000 -0.00020 -0.00011 -0.00031 0.70775 D21 1.59472 0.00000 -0.00027 -0.00016 -0.00043 1.59430 D22 -2.58340 0.00000 -0.00027 -0.00016 -0.00043 -2.58383 D23 -0.48081 0.00000 -0.00024 -0.00014 -0.00038 -0.48119 D24 -0.90920 0.00000 -0.00027 -0.00022 -0.00048 -0.90968 D25 1.19587 0.00000 -0.00028 -0.00022 -0.00049 1.19537 D26 -2.98473 0.00000 -0.00024 -0.00020 -0.00044 -2.98517 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-2.634254D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5057 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4939 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0985 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0961 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0989 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0198 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4999 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0992 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5057 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0975 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0962 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3246 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.6318 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8417 -DE/DX = 0.0 ! ! A4 A(3,1,7) 121.2729 -DE/DX = 0.0 ! ! A5 A(3,1,9) 120.0973 -DE/DX = 0.0 ! ! A6 A(1,3,4) 110.713 -DE/DX = 0.0 ! ! A7 A(1,3,5) 113.3604 -DE/DX = 0.0 ! ! A8 A(1,3,6) 110.8652 -DE/DX = 0.0 ! ! A9 A(4,3,5) 107.0238 -DE/DX = 0.0 ! ! A10 A(4,3,6) 107.3536 -DE/DX = 0.0 ! ! A11 A(5,3,6) 107.2454 -DE/DX = 0.0 ! ! A12 A(1,7,8) 115.5803 -DE/DX = 0.0 ! ! A13 A(8,7,9) 115.2411 -DE/DX = 0.0 ! ! A14 A(1,9,10) 118.3481 -DE/DX = 0.0 ! ! A15 A(1,9,11) 120.6868 -DE/DX = 0.0 ! ! A16 A(7,9,10) 119.2544 -DE/DX = 0.0 ! ! A17 A(7,9,11) 116.3943 -DE/DX = 0.0 ! ! A18 A(10,9,11) 113.0103 -DE/DX = 0.0 ! ! A19 A(9,11,12) 111.0871 -DE/DX = 0.0 ! ! A20 A(9,11,13) 111.0259 -DE/DX = 0.0 ! ! A21 A(9,11,14) 111.8214 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.324 -DE/DX = 0.0 ! ! A23 A(12,11,14) 106.5663 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.8206 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 58.9188 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.2015 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -60.1191 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) -160.4912 -DE/DX = 0.0 ! ! D5 D(7,1,3,5) -40.2085 -DE/DX = 0.0 ! ! D6 D(7,1,3,6) 80.4709 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) -90.074 -DE/DX = 0.0 ! ! D8 D(9,1,3,5) 30.2087 -DE/DX = 0.0 ! ! D9 D(9,1,3,6) 150.8881 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 143.1828 -DE/DX = 0.0 ! ! D11 D(3,1,7,8) 2.7026 -DE/DX = 0.0 ! ! D12 D(2,1,9,10) -149.1797 -DE/DX = 0.0 ! ! D13 D(2,1,9,11) -2.3903 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) -1.8657 -DE/DX = 0.0 ! ! D15 D(3,1,9,11) 144.9237 -DE/DX = 0.0 ! ! D16 D(8,7,9,10) -0.7067 -DE/DX = 0.0 ! ! D17 D(8,7,9,11) -141.7993 -DE/DX = 0.0 ! ! D18 D(1,9,11,12) 159.4878 -DE/DX = 0.0 ! ! D19 D(1,9,11,13) -79.9009 -DE/DX = 0.0 ! ! D20 D(1,9,11,14) 40.5688 -DE/DX = 0.0 ! ! D21 D(7,9,11,12) 91.3709 -DE/DX = 0.0 ! ! D22 D(7,9,11,13) -148.0179 -DE/DX = 0.0 ! ! D23 D(7,9,11,14) -27.5482 -DE/DX = 0.0 ! ! D24 D(10,9,11,12) -52.0932 -DE/DX = 0.0 ! ! D25 D(10,9,11,13) 68.5181 -DE/DX = 0.0 ! ! D26 D(10,9,11,14) -171.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628863 -0.046727 -0.442657 2 1 0 -0.531999 -0.200602 -1.529888 3 6 0 -1.966874 -0.470563 0.102577 4 1 0 -2.150124 -1.534396 -0.101093 5 1 0 -2.058844 -0.330730 1.185851 6 1 0 -2.779954 0.098360 -0.369558 7 7 0 0.054145 1.186862 0.050758 8 1 0 -0.424764 1.685374 0.800467 9 6 0 0.622830 -0.147811 0.431507 10 1 0 0.510200 -0.504626 1.465076 11 6 0 1.955124 -0.504649 -0.172450 12 1 0 2.780803 -0.189175 0.478134 13 1 0 2.037029 -1.585880 -0.333496 14 1 0 2.111411 -0.007100 -1.141302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102330 0.000000 3 C 1.505719 2.190133 0.000000 4 H 2.155008 2.537476 1.098546 0.000000 5 H 2.185759 3.118241 1.096127 1.764475 0.000000 6 H 2.157218 2.547360 1.098947 1.770495 1.767319 7 N 1.493888 2.183361 2.614242 3.505298 2.838353 8 H 2.141772 2.999826 2.741025 3.762525 2.623626 9 C 1.530070 2.276727 2.630386 3.145720 2.791750 10 H 2.268607 3.185658 2.827270 3.254326 2.590018 11 C 2.638123 2.849713 3.931777 4.233029 4.241128 12 H 3.534680 3.873879 4.770813 5.143847 4.893167 13 H 3.080241 3.154402 4.179154 4.193913 4.545326 14 H 2.828211 2.678817 4.288874 4.644928 4.786587 6 7 8 9 10 6 H 0.000000 7 N 3.064902 0.000000 8 H 3.071562 1.019770 0.000000 9 C 3.504461 1.499908 2.143398 0.000000 10 H 3.815047 2.251535 2.472238 1.099212 0.000000 11 C 4.777388 2.554359 3.377371 1.505691 2.183872 12 H 5.632342 3.083957 3.727398 2.158873 2.495837 13 H 5.103067 3.430390 4.248223 2.157134 2.595222 14 H 4.952996 2.660620 3.614847 2.170116 3.099132 11 12 13 14 11 C 0.000000 12 H 1.097510 0.000000 13 H 1.096223 1.778406 0.000000 14 H 1.100298 1.761763 1.775001 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 -0.612077 -0.092065 -0.456527 2 1 0 -0.487217 -0.394563 -1.509160 3 6 0 -1.953563 -0.465855 0.116088 4 1 0 -2.110879 -1.551653 0.060442 5 1 0 -2.073162 -0.177699 1.166877 6 1 0 -2.766742 0.012474 -0.447495 7 7 0 0.034730 1.213843 -0.127977 8 1 0 -0.471103 1.801410 0.534464 9 6 0 0.620964 -0.040887 0.447963 10 1 0 0.491740 -0.251784 1.518986 11 6 0 1.973620 -0.448218 -0.073101 12 1 0 2.777692 -0.025814 0.542992 13 1 0 2.080703 -1.539183 -0.078817 14 1 0 2.142193 -0.087940 -1.098986 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6623972 3.3918220 2.9764329 ********************************************************************** 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 -- -1.19070 -0.96242 -0.94142 -0.79299 -0.73672 Alpha occ. eigenvalues -- -0.61947 -0.57317 -0.53864 -0.52589 -0.49654 Alpha occ. eigenvalues -- -0.49023 -0.46090 -0.43806 -0.41370 -0.35324 Alpha virt. eigenvalues -- 0.09950 0.11219 0.14040 0.14814 0.16581 Alpha virt. eigenvalues -- 0.19475 0.20131 0.20312 0.21531 0.21705 Alpha virt. eigenvalues -- 0.22250 0.23699 0.24209 0.25192 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19070 -0.96242 -0.94142 -0.79299 -0.73672 1 1 C 1S 0.41179 0.22952 0.17900 0.38420 -0.28586 2 1PX 0.11607 -0.22473 -0.10976 0.18398 0.05676 3 1PY 0.13327 -0.03842 -0.17197 -0.08282 -0.06297 4 1PZ 0.10778 0.02086 0.00660 -0.05726 0.27868 5 2 H 1S 0.12331 0.08395 0.10333 0.22526 -0.27169 6 3 C 1S 0.14805 0.51027 0.42419 -0.22634 0.08823 7 1PX 0.08107 0.02687 0.01361 0.17696 -0.08420 8 1PY 0.03807 0.01245 -0.02715 0.00396 -0.04626 9 1PZ -0.00952 -0.02506 -0.01643 -0.07786 0.15892 10 4 H 1S 0.04717 0.22321 0.20664 -0.11746 0.06850 11 5 H 1S 0.07023 0.21991 0.18078 -0.15874 0.13501 12 6 H 1S 0.05180 0.22971 0.18596 -0.15281 0.01718 13 7 N 1S 0.61072 -0.02013 -0.39679 -0.33727 -0.13197 14 1PX -0.06213 -0.10948 0.06875 0.08477 0.13287 15 1PY -0.21353 0.02722 -0.05496 -0.33299 -0.01677 16 1PZ 0.09699 -0.01412 -0.08301 -0.18080 0.20504 17 8 H 1S 0.21466 0.02770 -0.19229 -0.32725 -0.00997 18 9 C 1S 0.40595 -0.26629 0.18992 0.21139 0.44698 19 1PX -0.13465 -0.19355 0.13875 -0.17635 -0.01892 20 1PY 0.12038 0.02235 -0.17121 -0.08546 -0.01237 21 1PZ -0.10162 0.02436 -0.01369 -0.10599 0.30002 22 10 H 1S 0.13217 -0.09767 0.09812 0.05749 0.38708 23 11 C 1S 0.12532 -0.46603 0.44731 -0.23834 -0.20100 24 1PX -0.07550 0.04102 -0.02305 -0.15122 -0.18810 25 1PY 0.03222 -0.01720 -0.01858 0.01480 0.05376 26 1PZ 0.00769 -0.02652 0.01804 -0.00060 0.17483 27 12 H 1S 0.04197 -0.20741 0.19708 -0.16861 -0.10321 28 13 H 1S 0.04169 -0.20129 0.21345 -0.12698 -0.13575 29 14 H 1S 0.05804 -0.19626 0.18796 -0.11412 -0.19539 6 7 8 9 10 O O O O O Eigenvalues -- -0.61947 -0.57317 -0.53864 -0.52589 -0.49654 1 1 C 1S 0.21960 0.03952 0.01265 0.04112 -0.02427 2 1PX -0.26081 -0.00957 -0.13583 -0.17614 0.16048 3 1PY -0.15970 0.17793 0.30014 -0.11121 0.14572 4 1PZ -0.02033 0.42478 -0.09980 0.08098 -0.06855 5 2 H 1S 0.13380 -0.28375 0.00251 -0.02900 0.01121 6 3 C 1S -0.10782 -0.00634 0.00386 0.00877 -0.01896 7 1PX 0.34369 0.21891 -0.21193 0.25882 -0.16748 8 1PY 0.07078 0.23071 0.53753 -0.14594 -0.36616 9 1PZ -0.17179 0.32373 -0.19495 -0.10259 -0.05674 10 4 H 1S -0.12285 -0.19129 -0.33988 0.08168 0.27609 11 5 H 1S -0.16258 0.22856 -0.01338 -0.11381 -0.10816 12 6 H 1S -0.13838 -0.15884 0.34315 -0.14064 -0.01487 13 7 N 1S -0.07537 -0.14548 -0.02828 -0.04882 0.07674 14 1PX -0.28910 -0.19207 -0.08154 0.18834 -0.03956 15 1PY 0.31488 -0.21277 -0.16580 -0.09417 -0.18910 16 1PZ 0.16285 0.00055 -0.14210 0.17151 -0.15677 17 8 H 1S 0.27332 -0.08337 -0.11952 -0.05579 -0.13960 18 9 C 1S 0.01688 -0.12654 0.01549 -0.03220 -0.07827 19 1PX -0.03792 -0.31558 0.12622 -0.06791 -0.17885 20 1PY -0.23917 -0.02496 0.07292 0.31706 0.03741 21 1PZ 0.33766 -0.00485 0.17053 0.09161 0.15202 22 10 H 1S 0.25684 -0.04185 0.10491 0.00905 0.07716 23 11 C 1S 0.01296 0.05595 -0.00305 0.00556 -0.02436 24 1PX 0.06996 0.26242 0.08920 0.37067 0.34477 25 1PY -0.16565 -0.17138 0.14422 0.49167 -0.29480 26 1PZ 0.15516 -0.13461 0.24800 0.03655 0.37261 27 12 H 1S 0.05697 0.06190 0.17833 0.34353 0.24024 28 13 H 1S 0.11842 0.15987 -0.09773 -0.31658 0.22613 29 14 H 1S -0.11231 0.09235 -0.11583 0.12879 -0.28954 11 12 13 14 15 O O O O O Eigenvalues -- -0.49023 -0.46090 -0.43806 -0.41370 -0.35324 1 1 C 1S 0.06550 -0.00596 0.00068 0.06459 0.00634 2 1PX 0.05236 -0.24500 -0.01262 0.36867 -0.09487 3 1PY 0.02435 0.05057 -0.34604 -0.20784 0.27201 4 1PZ -0.19680 0.33605 -0.12733 0.17036 -0.20261 5 2 H 1S 0.17103 -0.29909 0.16727 -0.01411 0.12259 6 3 C 1S -0.00770 0.07257 0.00738 -0.04734 -0.03788 7 1PX 0.13692 0.30104 0.02475 -0.27130 -0.05114 8 1PY 0.00549 -0.02427 0.25395 0.04813 -0.12043 9 1PZ 0.53773 -0.23069 0.09893 -0.05647 0.08189 10 4 H 1S -0.04045 0.03192 -0.20496 -0.03330 0.09099 11 5 H 1S 0.37203 -0.17684 0.13287 -0.03940 0.02938 12 6 H 1S -0.27931 -0.05144 0.03653 0.18214 -0.07980 13 7 N 1S 0.07080 0.05945 0.00975 -0.20844 -0.31397 14 1PX -0.06373 0.05059 0.49385 -0.22807 -0.35460 15 1PY 0.11210 -0.06534 0.02065 0.11266 -0.36252 16 1PZ -0.19679 -0.03407 0.33560 0.27514 0.51737 17 8 H 1S 0.02085 -0.06159 -0.00339 0.24052 0.14139 18 9 C 1S -0.03995 -0.00556 -0.00166 0.04294 -0.01487 19 1PX 0.24078 0.26063 -0.08215 -0.21327 0.19718 20 1PY -0.10793 0.00722 0.32462 -0.25073 0.29916 21 1PZ -0.05580 -0.32023 -0.09235 -0.34101 0.01357 22 10 H 1S -0.05602 -0.29512 -0.11490 -0.21585 -0.09489 23 11 C 1S 0.00401 0.05315 -0.02536 0.01457 0.04787 24 1PX -0.05567 -0.26921 0.10349 0.09146 -0.15812 25 1PY 0.19795 -0.06851 -0.29979 0.17315 -0.03698 26 1PZ 0.35714 0.34817 0.14312 0.20880 0.01535 27 12 H 1S 0.17489 0.00373 0.01783 0.21575 -0.08349 28 13 H 1S -0.15098 0.05715 0.23524 -0.13144 0.04982 29 14 H 1S -0.19194 -0.26997 -0.17801 -0.09773 -0.02416 16 17 18 19 20 V V V V V Eigenvalues -- 0.09950 0.11219 0.14040 0.14814 0.16581 1 1 C 1S 0.08855 0.15660 -0.14364 0.45563 0.12347 2 1PX 0.31724 0.10575 0.49770 0.09044 -0.35521 3 1PY -0.45441 0.44107 0.12758 0.18606 -0.14199 4 1PZ 0.23805 0.02582 -0.11323 0.39840 0.03278 5 2 H 1S -0.02069 -0.02864 -0.02961 0.08780 -0.08200 6 3 C 1S 0.00048 0.00871 0.17712 -0.11717 -0.08828 7 1PX 0.01554 0.03912 0.43910 -0.24661 -0.29803 8 1PY -0.01277 0.02899 0.13101 -0.04743 -0.09254 9 1PZ 0.00803 -0.01437 -0.16148 0.16470 0.07427 10 4 H 1S -0.06957 0.09979 0.06913 0.04123 -0.07745 11 5 H 1S -0.01221 -0.02765 0.03134 -0.12241 0.00924 12 6 H 1S 0.10410 -0.02585 0.07598 0.03775 -0.09534 13 7 N 1S -0.01111 -0.36218 -0.01911 0.00830 -0.00294 14 1PX -0.36081 0.16873 0.08470 0.32639 -0.09956 15 1PY 0.00113 0.46072 -0.11385 0.07235 -0.03609 16 1PZ -0.27536 -0.24818 0.11319 0.21347 -0.08072 17 8 H 1S 0.00845 0.30503 0.10547 -0.04703 0.05175 18 9 C 1S -0.08373 0.20330 0.00138 -0.27539 0.35437 19 1PX 0.27833 -0.07944 0.41414 0.33542 0.36701 20 1PY 0.51199 0.38950 -0.19565 -0.15362 -0.04065 21 1PZ 0.20711 -0.12367 -0.03950 0.27157 -0.28820 22 10 H 1S -0.00700 0.00726 0.06944 -0.03942 0.04297 23 11 C 1S 0.01519 -0.03394 -0.14017 0.00841 -0.18186 24 1PX -0.01981 0.04305 0.33242 0.02934 0.48030 25 1PY 0.01968 -0.00176 -0.11040 -0.01090 -0.12787 26 1PZ 0.01387 -0.01674 -0.11624 0.03136 -0.20447 27 12 H 1S -0.09053 -0.00721 -0.04578 -0.08683 -0.05285 28 13 H 1S 0.08033 0.08759 -0.06001 -0.03522 -0.03206 29 14 H 1S -0.00406 -0.04439 -0.02407 0.05884 -0.10846 21 22 23 24 25 V V V V V Eigenvalues -- 0.19475 0.20131 0.20312 0.21531 0.21705 1 1 C 1S 0.23395 -0.01844 0.02551 0.03160 0.18042 2 1PX 0.05890 -0.06147 0.04030 -0.02345 -0.02007 3 1PY -0.03382 -0.03769 -0.11783 -0.02153 -0.11040 4 1PZ -0.11770 -0.01206 0.00251 -0.12271 -0.28256 5 2 H 1S -0.34291 0.00179 -0.05347 -0.13039 -0.40993 6 3 C 1S -0.06000 0.00409 -0.00882 -0.00754 -0.02540 7 1PX -0.10331 0.12018 -0.21887 0.03051 0.01546 8 1PY -0.22210 0.03416 0.56746 0.01637 0.06150 9 1PZ -0.32267 0.43307 -0.12339 0.07671 0.17478 10 4 H 1S -0.22905 0.07349 0.55036 0.02857 0.08915 11 5 H 1S 0.41771 -0.44063 -0.05303 -0.06512 -0.15070 12 6 H 1S -0.10976 0.31472 -0.48643 0.05697 0.09025 13 7 N 1S -0.04265 -0.01163 0.02381 0.01065 -0.03973 14 1PX 0.11380 0.00344 -0.03261 0.02063 0.04230 15 1PY -0.07524 -0.05888 -0.03258 -0.04504 -0.08209 16 1PZ 0.01759 -0.00123 0.00561 0.02222 -0.06432 17 8 H 1S 0.13834 0.05676 -0.01897 0.02324 0.15663 18 9 C 1S -0.33855 -0.24076 -0.11322 -0.01738 0.00128 19 1PX 0.03102 0.01058 0.02548 -0.04894 -0.04330 20 1PY 0.02918 0.04900 0.03256 -0.09132 0.03209 21 1PZ -0.18350 -0.31658 -0.06668 -0.04260 0.00435 22 10 H 1S 0.42779 0.47508 0.15607 0.02904 -0.00606 23 11 C 1S 0.04416 0.01194 0.01191 -0.02152 0.06086 24 1PX -0.11905 -0.09979 -0.03663 0.22843 0.04627 25 1PY 0.05037 0.03412 0.03149 0.52486 -0.31448 26 1PZ -0.03000 -0.15646 -0.02916 0.25712 0.36938 27 12 H 1S 0.05199 0.15538 0.02143 -0.51571 -0.16994 28 13 H 1S 0.02906 0.03285 0.02671 0.51947 -0.35783 29 14 H 1S -0.08011 -0.19578 -0.05021 0.05610 0.43944 26 27 28 29 V V V V Eigenvalues -- 0.22250 0.23699 0.24209 0.25192 1 1 C 1S -0.27207 -0.03715 -0.11426 -0.04519 2 1PX -0.05324 0.08269 -0.14784 -0.02199 3 1PY 0.07278 -0.01757 -0.10785 -0.03177 4 1PZ 0.32612 -0.03526 0.14244 0.01422 5 2 H 1S 0.48498 -0.00771 0.14860 0.04259 6 3 C 1S 0.05926 0.57202 -0.26360 -0.00425 7 1PX -0.03618 -0.20226 0.03579 -0.00303 8 1PY -0.04169 -0.05118 0.03288 0.00726 9 1PZ -0.11605 0.05888 -0.01814 0.00015 10 4 H 1S -0.08962 -0.38567 0.17029 0.00657 11 5 H 1S 0.05593 -0.37304 0.14020 -0.00549 12 6 H 1S -0.10351 -0.40512 0.14460 -0.00374 13 7 N 1S -0.02099 -0.05435 -0.10247 -0.03973 14 1PX -0.02776 0.09558 0.20802 0.10235 15 1PY -0.00124 -0.16961 -0.40066 -0.14681 16 1PZ -0.03813 -0.10251 -0.28052 -0.11938 17 8 H 1S 0.01620 0.26596 0.57378 0.22632 18 9 C 1S -0.13186 -0.03340 -0.03164 -0.03713 19 1PX -0.00531 -0.00230 0.02373 -0.11853 20 1PY 0.06970 -0.05525 -0.11882 -0.02535 21 1PZ -0.29818 0.09602 0.11104 0.12315 22 10 H 1S 0.32610 -0.05308 -0.10114 -0.06919 23 11 C 1S 0.05284 -0.07828 -0.19616 0.59323 24 1PX 0.11578 -0.06662 -0.09701 0.15767 25 1PY -0.11453 0.03270 0.03460 0.01884 26 1PZ 0.32987 -0.00993 0.00163 -0.13004 27 12 H 1S -0.26025 0.08211 0.16277 -0.36670 28 13 H 1S -0.15812 0.07771 0.14350 -0.32221 29 14 H 1S 0.28822 0.03345 0.11269 -0.47628 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08876 2 1PX -0.02278 0.92855 3 1PY -0.08308 -0.08571 0.96114 4 1PZ -0.08103 -0.01419 -0.00951 1.06611 5 2 H 1S 0.56490 0.09560 -0.20984 -0.76444 0.83758 6 3 C 1S 0.22908 -0.37949 -0.09132 0.18529 -0.01776 7 1PX 0.43909 -0.53565 -0.16438 0.30118 -0.02914 8 1PY 0.13158 -0.18367 0.06814 0.07658 -0.00577 9 1PZ -0.16932 0.26602 0.05968 -0.03804 0.01932 10 4 H 1S -0.00760 -0.00679 -0.02893 0.00089 -0.00115 11 5 H 1S 0.01285 0.01177 0.00858 -0.00447 0.06343 12 6 H 1S -0.00147 -0.01507 0.01273 -0.00781 -0.00300 13 7 N 1S 0.09259 0.07437 0.28039 0.02314 -0.02738 14 1PX -0.25669 0.01874 -0.57883 -0.05261 -0.00144 15 1PY -0.28516 -0.12173 -0.55231 -0.07464 -0.00268 16 1PZ -0.10559 -0.06094 -0.23953 0.07888 0.02504 17 8 H 1S 0.02384 0.00735 -0.06623 0.00474 0.06651 18 9 C 1S 0.18611 0.30945 -0.11203 0.23113 0.00778 19 1PX -0.30679 -0.37879 0.19228 -0.35510 0.01664 20 1PY -0.13379 -0.23630 0.19443 -0.19429 0.04704 21 1PZ -0.22549 -0.34292 0.15019 -0.19104 0.01201 22 10 H 1S -0.00190 -0.02146 0.02228 -0.02331 0.04802 23 11 C 1S -0.00479 -0.01025 0.02887 0.00676 -0.00981 24 1PX 0.01307 0.02735 -0.04958 0.02253 0.00932 25 1PY 0.01297 0.01007 0.00839 0.01302 -0.00834 26 1PZ 0.01890 0.00458 0.00296 0.00489 -0.00907 27 12 H 1S 0.04008 0.05365 -0.03379 0.03863 -0.00015 28 13 H 1S -0.01293 -0.01914 0.00538 -0.01653 0.00984 29 14 H 1S -0.00640 -0.00456 0.00962 -0.00641 0.01108 6 7 8 9 10 6 3 C 1S 1.08483 7 1PX -0.02812 1.07617 8 1PY -0.00702 -0.03012 1.17794 9 1PZ 0.01158 0.05005 0.01338 1.16084 10 4 H 1S 0.49808 -0.09541 -0.83762 -0.05616 0.83478 11 5 H 1S 0.50051 -0.05914 0.23703 0.81127 0.03070 12 6 H 1S 0.49851 -0.60542 0.37946 -0.45098 0.03056 13 7 N 1S 0.01836 0.03637 -0.01466 -0.02020 0.02442 14 1PX 0.04631 0.05350 0.04510 -0.02044 -0.06256 15 1PY 0.01063 0.02679 0.03349 -0.00681 -0.05301 16 1PZ -0.02757 -0.03210 -0.00177 0.00147 -0.01107 17 8 H 1S -0.02222 -0.03967 0.00665 0.02080 -0.00608 18 9 C 1S -0.00992 -0.02075 0.00836 -0.01776 -0.00726 19 1PX 0.01372 0.03368 -0.00650 0.00171 0.01240 20 1PY 0.01487 0.02956 -0.00030 0.00202 0.00742 21 1PZ -0.00724 0.02160 -0.01223 0.00154 0.01063 22 10 H 1S -0.00787 -0.00528 -0.00494 0.00840 0.00452 23 11 C 1S 0.01319 0.02172 0.00540 -0.00493 0.00324 24 1PX -0.02246 -0.03661 -0.00916 0.00840 -0.00585 25 1PY 0.00681 0.01116 0.00188 -0.00249 0.00158 26 1PZ 0.00453 0.00703 0.00180 0.00001 0.00051 27 12 H 1S -0.00471 -0.01074 -0.00065 0.00165 -0.00262 28 13 H 1S 0.00185 0.00381 0.00079 -0.00006 0.00009 29 14 H 1S 0.00115 0.00406 0.00014 -0.00180 0.00111 11 12 13 14 15 11 5 H 1S 0.84531 12 6 H 1S 0.02816 0.83469 13 7 N 1S -0.00960 -0.00666 1.69715 14 1PX 0.01409 0.02076 0.18569 1.27567 15 1PY 0.01225 0.01442 0.20391 0.06352 1.07686 16 1PZ -0.00033 0.00425 -0.26968 -0.13003 -0.08204 17 8 H 1S 0.01887 0.01127 0.41740 -0.45601 0.42405 18 9 C 1S -0.00979 0.03943 0.10490 0.21282 -0.25735 19 1PX 0.00939 -0.05271 -0.04467 0.02638 0.12429 20 1PY 0.01351 -0.03719 0.26547 0.42861 -0.49721 21 1PZ 0.01071 -0.03591 -0.08082 -0.10211 0.12901 22 10 H 1S 0.01675 0.00019 0.02936 0.00838 0.03149 23 11 C 1S 0.00033 -0.00502 -0.02140 -0.03109 -0.00757 24 1PX -0.00302 0.01109 0.02413 0.03065 0.00885 25 1PY -0.00038 -0.00087 -0.03088 -0.02040 0.02214 26 1PZ 0.00087 -0.00109 0.00385 -0.01554 -0.01082 27 12 H 1S -0.00194 0.00865 -0.00112 -0.00763 0.00832 28 13 H 1S 0.00174 -0.00313 0.03142 0.04155 -0.04740 29 14 H 1S 0.00007 -0.00121 -0.00906 -0.00685 0.02044 16 17 18 19 20 16 1PZ 1.37562 17 8 H 1S 0.60693 0.78327 18 9 C 1S 0.19928 0.00677 1.08731 19 1PX -0.08446 -0.01520 0.02382 0.95374 20 1PY 0.50680 -0.05849 -0.07514 0.06127 0.97254 21 1PZ -0.00333 -0.00413 0.08958 -0.03397 0.05165 22 10 H 1S -0.06918 -0.02788 0.56922 -0.10818 -0.13481 23 11 C 1S 0.01699 0.03496 0.22804 0.37981 -0.10108 24 1PX -0.02124 -0.05360 -0.44346 -0.54908 0.18419 25 1PY -0.02497 0.03184 0.14121 0.20181 0.06073 26 1PZ 0.00932 0.00748 0.15415 0.25130 -0.06468 27 12 H 1S -0.01441 0.00283 -0.00516 0.01438 0.01194 28 13 H 1S 0.04826 -0.01998 -0.00952 -0.00246 -0.02783 29 14 H 1S -0.02617 0.01033 0.01767 -0.00454 0.01392 21 22 23 24 25 21 1PZ 1.03529 22 10 H 1S 0.78166 0.86713 23 11 C 1S -0.16816 -0.01475 1.08020 24 1PX 0.27787 0.02898 0.04109 1.04757 25 1PY -0.08025 -0.00610 -0.01469 0.03987 1.15229 26 1PZ -0.01893 -0.02426 -0.01735 0.04531 -0.01893 27 12 H 1S 0.00985 -0.00739 0.50063 0.59805 0.33287 28 13 H 1S 0.00498 0.00506 0.50501 0.05604 -0.84138 29 14 H 1S -0.00703 0.06265 0.49588 0.10206 0.28431 26 27 28 29 26 1PZ 1.17724 27 12 H 1S 0.49663 0.84349 28 13 H 1S 0.00825 0.02252 0.84803 29 14 H 1S -0.79122 0.03225 0.02582 0.82989 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08876 2 1PX 0.00000 0.92855 3 1PY 0.00000 0.00000 0.96114 4 1PZ 0.00000 0.00000 0.00000 1.06611 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83758 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08483 7 1PX 0.00000 1.07617 8 1PY 0.00000 0.00000 1.17794 9 1PZ 0.00000 0.00000 0.00000 1.16084 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83478 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.84531 12 6 H 1S 0.00000 0.83469 13 7 N 1S 0.00000 0.00000 1.69715 14 1PX 0.00000 0.00000 0.00000 1.27567 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07686 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.37562 17 8 H 1S 0.00000 0.78327 18 9 C 1S 0.00000 0.00000 1.08731 19 1PX 0.00000 0.00000 0.00000 0.95374 20 1PY 0.00000 0.00000 0.00000 0.00000 0.97254 21 1PZ 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 1PZ 1.03529 22 10 H 1S 0.00000 0.86713 23 11 C 1S 0.00000 0.00000 1.08020 24 1PX 0.00000 0.00000 0.00000 1.04757 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15229 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 1.17724 27 12 H 1S 0.00000 0.84349 28 13 H 1S 0.00000 0.00000 0.84803 29 14 H 1S 0.00000 0.00000 0.00000 0.82989 Gross orbital populations: 1 1 1 C 1S 1.08876 2 1PX 0.92855 3 1PY 0.96114 4 1PZ 1.06611 5 2 H 1S 0.83758 6 3 C 1S 1.08483 7 1PX 1.07617 8 1PY 1.17794 9 1PZ 1.16084 10 4 H 1S 0.83478 11 5 H 1S 0.84531 12 6 H 1S 0.83469 13 7 N 1S 1.69715 14 1PX 1.27567 15 1PY 1.07686 16 1PZ 1.37562 17 8 H 1S 0.78327 18 9 C 1S 1.08731 19 1PX 0.95374 20 1PY 0.97254 21 1PZ 1.03529 22 10 H 1S 0.86713 23 11 C 1S 1.08020 24 1PX 1.04757 25 1PY 1.15229 26 1PZ 1.17724 27 12 H 1S 0.84349 28 13 H 1S 0.84803 29 14 H 1S 0.82989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.044563 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837578 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.499784 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.834779 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845313 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834690 7 N 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 5.425305 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.783268 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.048875 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867125 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.457305 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.848035 0.000000 14 H 0.000000 0.829890 Mulliken charges: 1 1 C -0.044563 2 H 0.162422 3 C -0.499784 4 H 0.165221 5 H 0.154687 6 H 0.165310 7 N -0.425305 8 H 0.216732 9 C -0.048875 10 H 0.132875 11 C -0.457305 12 H 0.156511 13 H 0.151965 14 H 0.170110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117859 3 C -0.014567 7 N -0.208573 9 C 0.084000 11 C 0.021281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0071 Y= -1.4902 Z= 1.3726 Tot= 2.2625 N-N= 1.182188366270D+02 E-N=-1.988202964092D+02 KE=-1.850848580916D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190701 -1.074831 2 O -0.962415 -0.974378 3 O -0.941424 -0.920864 4 O -0.792991 -0.769423 5 O -0.736724 -0.736615 6 O -0.619474 -0.589138 7 O -0.573168 -0.544122 8 O -0.538636 -0.520954 9 O -0.525889 -0.509189 10 O -0.496537 -0.485032 11 O -0.490230 -0.481395 12 O -0.460899 -0.448668 13 O -0.438064 -0.425140 14 O -0.413701 -0.406631 15 O -0.353241 -0.367863 16 V 0.099504 -0.196334 17 V 0.112191 -0.193083 18 V 0.140401 -0.163591 19 V 0.148142 -0.183785 20 V 0.165806 -0.165714 21 V 0.194748 -0.241783 22 V 0.201309 -0.226869 23 V 0.203122 -0.217315 24 V 0.215313 -0.213614 25 V 0.217046 -0.219807 26 V 0.222496 -0.215116 27 V 0.236992 -0.224368 28 V 0.242090 -0.184326 29 V 0.251920 -0.222482 Total kinetic energy from orbitals=-1.850848580916D+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_irc3_opt||0,1|C,-0.6288625966,-0.0467273715,-0.4426567107 |H,-0.5319993916,-0.2006022924,-1.5298876642|C,-1.9668737523,-0.470563 0982,0.1025766163|H,-2.1501240388,-1.534396268,-0.1010933712|H,-2.0588 441624,-0.3307300437,1.1858510309|H,-2.7799542197,0.0983595335,-0.3695 580042|N,0.0541454683,1.1868623503,0.0507583276|H,-0.4247640683,1.6853 739206,0.8004665697|C,0.6228299293,-0.1478114595,0.4315066251|H,0.5101 995741,-0.5046255628,1.4650757098|C,1.9551241047,-0.5046488157,-0.1724 497464|H,2.7808030121,-0.1891749643,0.4781336333|H,2.0370288029,-1.585 8797684,-0.3334955488|H,2.1114113382,-0.0071001599,-1.1413024671||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0203518|RMSD=6.932e-009|RMSF=1.968 e-005|Dipole=-0.3987153,-0.6483964,0.4614717|PG=C01 [X(C4H9N1)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN 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 10:11:12 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_irc3_opt.chk" ------------- prod_irc3_opt ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6288625966,-0.0467273715,-0.4426567107 H,0,-0.5319993916,-0.2006022924,-1.5298876642 C,0,-1.9668737523,-0.4705630982,0.1025766163 H,0,-2.1501240388,-1.534396268,-0.1010933712 H,0,-2.0588441624,-0.3307300437,1.1858510309 H,0,-2.7799542197,0.0983595335,-0.3695580042 N,0,0.0541454683,1.1868623503,0.0507583276 H,0,-0.4247640683,1.6853739206,0.8004665697 C,0,0.6228299293,-0.1478114595,0.4315066251 H,0,0.5101995741,-0.5046255628,1.4650757098 C,0,1.9551241047,-0.5046488157,-0.1724497464 H,0,2.7808030121,-0.1891749643,0.4781336333 H,0,2.0370288029,-1.5858797684,-0.3334955488 H,0,2.1114113382,-0.0071001599,-1.1413024671 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5057 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4939 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0985 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0961 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0198 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4999 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0992 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.5057 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0962 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1003 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3246 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 113.6318 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 118.8417 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 121.2729 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 120.0973 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 110.713 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 113.3604 calculate D2E/DX2 analytically ! ! A8 A(1,3,6) 110.8652 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 107.0238 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 107.3536 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 107.2454 calculate D2E/DX2 analytically ! ! A12 A(1,7,8) 115.5803 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 115.2411 calculate D2E/DX2 analytically ! ! A14 A(1,9,10) 118.3481 calculate D2E/DX2 analytically ! ! A15 A(1,9,11) 120.6868 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 119.2544 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 116.3943 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 113.0103 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 111.0871 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 111.0259 calculate D2E/DX2 analytically ! ! A21 A(9,11,14) 111.8214 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.324 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 106.5663 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 107.8206 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 58.9188 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.2015 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -60.1191 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) -160.4912 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,5) -40.2085 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,6) 80.4709 calculate D2E/DX2 analytically ! ! D7 D(9,1,3,4) -90.074 calculate D2E/DX2 analytically ! ! D8 D(9,1,3,5) 30.2087 calculate D2E/DX2 analytically ! ! D9 D(9,1,3,6) 150.8881 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 143.1828 calculate D2E/DX2 analytically ! ! D11 D(3,1,7,8) 2.7026 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,10) -149.1797 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,11) -2.3903 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,10) -1.8657 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,11) 144.9237 calculate D2E/DX2 analytically ! ! D16 D(8,7,9,10) -0.7067 calculate D2E/DX2 analytically ! ! D17 D(8,7,9,11) -141.7993 calculate D2E/DX2 analytically ! ! D18 D(1,9,11,12) 159.4878 calculate D2E/DX2 analytically ! ! D19 D(1,9,11,13) -79.9009 calculate D2E/DX2 analytically ! ! D20 D(1,9,11,14) 40.5688 calculate D2E/DX2 analytically ! ! D21 D(7,9,11,12) 91.3709 calculate D2E/DX2 analytically ! ! D22 D(7,9,11,13) -148.0179 calculate D2E/DX2 analytically ! ! D23 D(7,9,11,14) -27.5482 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,12) -52.0932 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,13) 68.5181 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,14) -171.0122 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 -0.628863 -0.046727 -0.442657 2 1 0 -0.531999 -0.200602 -1.529888 3 6 0 -1.966874 -0.470563 0.102577 4 1 0 -2.150124 -1.534396 -0.101093 5 1 0 -2.058844 -0.330730 1.185851 6 1 0 -2.779954 0.098360 -0.369558 7 7 0 0.054145 1.186862 0.050758 8 1 0 -0.424764 1.685374 0.800467 9 6 0 0.622830 -0.147811 0.431507 10 1 0 0.510200 -0.504626 1.465076 11 6 0 1.955124 -0.504649 -0.172450 12 1 0 2.780803 -0.189175 0.478134 13 1 0 2.037029 -1.585880 -0.333496 14 1 0 2.111411 -0.007100 -1.141302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102330 0.000000 3 C 1.505719 2.190133 0.000000 4 H 2.155008 2.537476 1.098546 0.000000 5 H 2.185759 3.118241 1.096127 1.764475 0.000000 6 H 2.157218 2.547360 1.098947 1.770495 1.767319 7 N 1.493888 2.183361 2.614242 3.505298 2.838353 8 H 2.141772 2.999826 2.741025 3.762525 2.623626 9 C 1.530070 2.276727 2.630386 3.145720 2.791750 10 H 2.268607 3.185658 2.827270 3.254326 2.590018 11 C 2.638123 2.849713 3.931777 4.233029 4.241128 12 H 3.534680 3.873879 4.770813 5.143847 4.893167 13 H 3.080241 3.154402 4.179154 4.193913 4.545326 14 H 2.828211 2.678817 4.288874 4.644928 4.786587 6 7 8 9 10 6 H 0.000000 7 N 3.064902 0.000000 8 H 3.071562 1.019770 0.000000 9 C 3.504461 1.499908 2.143398 0.000000 10 H 3.815047 2.251535 2.472238 1.099212 0.000000 11 C 4.777388 2.554359 3.377371 1.505691 2.183872 12 H 5.632342 3.083957 3.727398 2.158873 2.495837 13 H 5.103067 3.430390 4.248223 2.157134 2.595222 14 H 4.952996 2.660620 3.614847 2.170116 3.099132 11 12 13 14 11 C 0.000000 12 H 1.097510 0.000000 13 H 1.096223 1.778406 0.000000 14 H 1.100298 1.761763 1.775001 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 -0.612077 -0.092065 -0.456527 2 1 0 -0.487217 -0.394563 -1.509160 3 6 0 -1.953563 -0.465855 0.116088 4 1 0 -2.110879 -1.551653 0.060442 5 1 0 -2.073162 -0.177699 1.166877 6 1 0 -2.766742 0.012474 -0.447495 7 7 0 0.034730 1.213843 -0.127977 8 1 0 -0.471103 1.801410 0.534464 9 6 0 0.620964 -0.040887 0.447963 10 1 0 0.491740 -0.251784 1.518986 11 6 0 1.973620 -0.448218 -0.073101 12 1 0 2.777692 -0.025814 0.542992 13 1 0 2.080703 -1.539183 -0.078817 14 1 0 2.142193 -0.087940 -1.098986 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6623972 3.3918220 2.9764329 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.156658708688 -0.173977950778 -0.862711352227 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.920707527412 -0.745615391125 -2.851899555927 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 C3 Shell 3 SP 6 bf 6 - 9 -3.691698903800 -0.880337986702 0.219374175330 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 H4 Shell 4 S 6 bf 10 - 10 -3.988983008673 -2.932199791505 0.114219080375 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 H5 Shell 5 S 6 bf 11 - 11 -3.917708481958 -0.335802847039 2.205077774142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -5.228384364776 0.023572728764 -0.845642619107 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom N7 Shell 7 SP 6 bf 13 - 16 0.065630735161 2.293831211986 -0.241841719174 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 H8 Shell 8 S 6 bf 17 - 17 -0.890255835241 3.404172330190 1.009990141596 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 C9 Shell 9 SP 6 bf 18 - 21 1.173452265828 -0.077265331848 0.846527780214 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 H10 Shell 10 S 6 bf 22 - 22 0.929253824508 -0.475803497475 2.870468023928 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 3.729601129871 -0.847009187841 -0.138141039914 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 5.249077285582 -0.048781675011 1.026106859324 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 3.931959452587 -2.908634551555 -0.148943322498 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 4.048158809988 -0.166183046137 -2.076781728031 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 118.2188366270 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_irc3_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) = 0.203517821317E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 1.0011 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=2.23D-01 Max=1.48D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=2.41D-02 Max=9.50D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.27D-03 Max=2.04D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=6.18D-04 Max=2.55D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=5.91D-05 Max=2.49D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=7.67D-06 Max=3.83D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=9.29D-07 Max=3.26D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 9 RMS=1.16D-07 Max=5.76D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.50D-08 Max=7.58D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=9.38D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 34.05 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 -- -1.19070 -0.96242 -0.94142 -0.79299 -0.73672 Alpha occ. eigenvalues -- -0.61947 -0.57317 -0.53864 -0.52589 -0.49654 Alpha occ. eigenvalues -- -0.49023 -0.46090 -0.43806 -0.41370 -0.35324 Alpha virt. eigenvalues -- 0.09950 0.11219 0.14040 0.14814 0.16581 Alpha virt. eigenvalues -- 0.19475 0.20131 0.20312 0.21531 0.21705 Alpha virt. eigenvalues -- 0.22250 0.23699 0.24209 0.25192 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19070 -0.96242 -0.94142 -0.79299 -0.73672 1 1 C 1S 0.41179 0.22952 0.17900 0.38420 -0.28586 2 1PX 0.11607 -0.22473 -0.10976 0.18398 0.05676 3 1PY 0.13327 -0.03842 -0.17197 -0.08282 -0.06297 4 1PZ 0.10778 0.02086 0.00660 -0.05726 0.27868 5 2 H 1S 0.12331 0.08395 0.10333 0.22526 -0.27169 6 3 C 1S 0.14805 0.51027 0.42419 -0.22634 0.08823 7 1PX 0.08107 0.02687 0.01361 0.17696 -0.08420 8 1PY 0.03807 0.01245 -0.02715 0.00396 -0.04626 9 1PZ -0.00952 -0.02506 -0.01643 -0.07786 0.15892 10 4 H 1S 0.04717 0.22321 0.20664 -0.11746 0.06850 11 5 H 1S 0.07023 0.21991 0.18078 -0.15874 0.13501 12 6 H 1S 0.05180 0.22971 0.18596 -0.15281 0.01718 13 7 N 1S 0.61072 -0.02013 -0.39679 -0.33727 -0.13197 14 1PX -0.06213 -0.10948 0.06875 0.08477 0.13287 15 1PY -0.21353 0.02722 -0.05496 -0.33299 -0.01677 16 1PZ 0.09699 -0.01412 -0.08301 -0.18080 0.20504 17 8 H 1S 0.21466 0.02770 -0.19229 -0.32725 -0.00997 18 9 C 1S 0.40595 -0.26629 0.18992 0.21139 0.44698 19 1PX -0.13465 -0.19355 0.13875 -0.17635 -0.01892 20 1PY 0.12038 0.02235 -0.17121 -0.08546 -0.01237 21 1PZ -0.10162 0.02436 -0.01369 -0.10599 0.30002 22 10 H 1S 0.13217 -0.09767 0.09812 0.05749 0.38708 23 11 C 1S 0.12532 -0.46603 0.44731 -0.23834 -0.20100 24 1PX -0.07550 0.04102 -0.02305 -0.15122 -0.18810 25 1PY 0.03222 -0.01720 -0.01858 0.01480 0.05376 26 1PZ 0.00769 -0.02652 0.01804 -0.00060 0.17483 27 12 H 1S 0.04197 -0.20741 0.19708 -0.16861 -0.10321 28 13 H 1S 0.04169 -0.20129 0.21345 -0.12698 -0.13575 29 14 H 1S 0.05804 -0.19626 0.18796 -0.11412 -0.19539 6 7 8 9 10 O O O O O Eigenvalues -- -0.61947 -0.57317 -0.53864 -0.52589 -0.49654 1 1 C 1S 0.21960 0.03952 0.01265 0.04112 -0.02427 2 1PX -0.26081 -0.00957 -0.13583 -0.17614 0.16048 3 1PY -0.15970 0.17793 0.30014 -0.11121 0.14572 4 1PZ -0.02033 0.42478 -0.09980 0.08098 -0.06855 5 2 H 1S 0.13380 -0.28375 0.00251 -0.02900 0.01121 6 3 C 1S -0.10782 -0.00634 0.00386 0.00877 -0.01896 7 1PX 0.34369 0.21891 -0.21193 0.25882 -0.16748 8 1PY 0.07078 0.23071 0.53753 -0.14594 -0.36616 9 1PZ -0.17179 0.32373 -0.19495 -0.10259 -0.05674 10 4 H 1S -0.12285 -0.19129 -0.33988 0.08168 0.27609 11 5 H 1S -0.16258 0.22856 -0.01338 -0.11381 -0.10816 12 6 H 1S -0.13838 -0.15884 0.34315 -0.14064 -0.01487 13 7 N 1S -0.07537 -0.14548 -0.02828 -0.04882 0.07674 14 1PX -0.28910 -0.19207 -0.08154 0.18834 -0.03956 15 1PY 0.31488 -0.21277 -0.16580 -0.09417 -0.18910 16 1PZ 0.16285 0.00055 -0.14210 0.17151 -0.15677 17 8 H 1S 0.27332 -0.08337 -0.11952 -0.05579 -0.13960 18 9 C 1S 0.01688 -0.12654 0.01549 -0.03220 -0.07827 19 1PX -0.03792 -0.31558 0.12622 -0.06791 -0.17885 20 1PY -0.23917 -0.02496 0.07292 0.31706 0.03741 21 1PZ 0.33766 -0.00485 0.17053 0.09161 0.15202 22 10 H 1S 0.25684 -0.04185 0.10491 0.00905 0.07716 23 11 C 1S 0.01296 0.05595 -0.00305 0.00556 -0.02436 24 1PX 0.06996 0.26242 0.08920 0.37067 0.34477 25 1PY -0.16565 -0.17138 0.14422 0.49167 -0.29480 26 1PZ 0.15516 -0.13461 0.24800 0.03655 0.37261 27 12 H 1S 0.05697 0.06190 0.17833 0.34353 0.24024 28 13 H 1S 0.11842 0.15987 -0.09773 -0.31658 0.22613 29 14 H 1S -0.11231 0.09235 -0.11583 0.12879 -0.28954 11 12 13 14 15 O O O O O Eigenvalues -- -0.49023 -0.46090 -0.43806 -0.41370 -0.35324 1 1 C 1S 0.06550 -0.00596 0.00068 0.06459 0.00634 2 1PX 0.05236 -0.24500 -0.01262 0.36867 -0.09487 3 1PY 0.02435 0.05057 -0.34604 -0.20784 0.27201 4 1PZ -0.19680 0.33605 -0.12733 0.17036 -0.20261 5 2 H 1S 0.17103 -0.29909 0.16727 -0.01411 0.12259 6 3 C 1S -0.00770 0.07257 0.00738 -0.04734 -0.03788 7 1PX 0.13692 0.30104 0.02475 -0.27130 -0.05114 8 1PY 0.00549 -0.02427 0.25395 0.04813 -0.12043 9 1PZ 0.53773 -0.23069 0.09893 -0.05647 0.08189 10 4 H 1S -0.04045 0.03192 -0.20496 -0.03330 0.09099 11 5 H 1S 0.37203 -0.17684 0.13287 -0.03940 0.02938 12 6 H 1S -0.27931 -0.05144 0.03653 0.18214 -0.07980 13 7 N 1S 0.07080 0.05945 0.00975 -0.20844 -0.31397 14 1PX -0.06373 0.05059 0.49385 -0.22807 -0.35460 15 1PY 0.11210 -0.06534 0.02065 0.11266 -0.36252 16 1PZ -0.19679 -0.03407 0.33560 0.27514 0.51737 17 8 H 1S 0.02085 -0.06159 -0.00339 0.24052 0.14139 18 9 C 1S -0.03995 -0.00556 -0.00166 0.04294 -0.01487 19 1PX 0.24078 0.26063 -0.08215 -0.21327 0.19718 20 1PY -0.10793 0.00722 0.32462 -0.25073 0.29916 21 1PZ -0.05580 -0.32023 -0.09235 -0.34101 0.01357 22 10 H 1S -0.05602 -0.29512 -0.11490 -0.21585 -0.09489 23 11 C 1S 0.00401 0.05315 -0.02536 0.01457 0.04787 24 1PX -0.05567 -0.26921 0.10349 0.09146 -0.15812 25 1PY 0.19795 -0.06851 -0.29979 0.17315 -0.03698 26 1PZ 0.35714 0.34817 0.14312 0.20880 0.01535 27 12 H 1S 0.17489 0.00373 0.01783 0.21575 -0.08349 28 13 H 1S -0.15098 0.05715 0.23524 -0.13144 0.04982 29 14 H 1S -0.19194 -0.26997 -0.17801 -0.09773 -0.02416 16 17 18 19 20 V V V V V Eigenvalues -- 0.09950 0.11219 0.14040 0.14814 0.16581 1 1 C 1S 0.08855 0.15660 -0.14364 0.45563 0.12347 2 1PX 0.31724 0.10575 0.49770 0.09044 -0.35521 3 1PY -0.45441 0.44107 0.12758 0.18606 -0.14199 4 1PZ 0.23805 0.02582 -0.11323 0.39840 0.03278 5 2 H 1S -0.02069 -0.02864 -0.02961 0.08780 -0.08200 6 3 C 1S 0.00048 0.00871 0.17712 -0.11717 -0.08828 7 1PX 0.01554 0.03912 0.43910 -0.24661 -0.29803 8 1PY -0.01277 0.02899 0.13101 -0.04743 -0.09254 9 1PZ 0.00803 -0.01437 -0.16148 0.16470 0.07427 10 4 H 1S -0.06957 0.09979 0.06913 0.04123 -0.07745 11 5 H 1S -0.01221 -0.02765 0.03134 -0.12241 0.00924 12 6 H 1S 0.10410 -0.02585 0.07598 0.03775 -0.09534 13 7 N 1S -0.01111 -0.36218 -0.01911 0.00830 -0.00294 14 1PX -0.36081 0.16873 0.08470 0.32639 -0.09956 15 1PY 0.00113 0.46072 -0.11385 0.07235 -0.03609 16 1PZ -0.27536 -0.24818 0.11319 0.21347 -0.08072 17 8 H 1S 0.00845 0.30503 0.10547 -0.04703 0.05175 18 9 C 1S -0.08373 0.20330 0.00138 -0.27539 0.35437 19 1PX 0.27833 -0.07944 0.41414 0.33542 0.36701 20 1PY 0.51199 0.38950 -0.19565 -0.15362 -0.04065 21 1PZ 0.20711 -0.12367 -0.03950 0.27157 -0.28820 22 10 H 1S -0.00700 0.00726 0.06944 -0.03942 0.04297 23 11 C 1S 0.01519 -0.03394 -0.14017 0.00841 -0.18186 24 1PX -0.01981 0.04305 0.33242 0.02934 0.48030 25 1PY 0.01968 -0.00176 -0.11040 -0.01090 -0.12787 26 1PZ 0.01387 -0.01674 -0.11624 0.03136 -0.20447 27 12 H 1S -0.09053 -0.00721 -0.04578 -0.08683 -0.05285 28 13 H 1S 0.08033 0.08759 -0.06001 -0.03522 -0.03206 29 14 H 1S -0.00406 -0.04439 -0.02407 0.05884 -0.10846 21 22 23 24 25 V V V V V Eigenvalues -- 0.19475 0.20131 0.20312 0.21531 0.21705 1 1 C 1S 0.23395 -0.01844 0.02551 0.03160 0.18042 2 1PX 0.05890 -0.06147 0.04030 -0.02345 -0.02007 3 1PY -0.03382 -0.03769 -0.11783 -0.02153 -0.11040 4 1PZ -0.11770 -0.01206 0.00251 -0.12271 -0.28256 5 2 H 1S -0.34291 0.00179 -0.05347 -0.13039 -0.40993 6 3 C 1S -0.06000 0.00409 -0.00882 -0.00754 -0.02540 7 1PX -0.10331 0.12018 -0.21887 0.03051 0.01546 8 1PY -0.22210 0.03416 0.56746 0.01637 0.06150 9 1PZ -0.32267 0.43307 -0.12339 0.07671 0.17478 10 4 H 1S -0.22905 0.07349 0.55036 0.02857 0.08915 11 5 H 1S 0.41771 -0.44063 -0.05303 -0.06512 -0.15070 12 6 H 1S -0.10976 0.31472 -0.48643 0.05697 0.09025 13 7 N 1S -0.04265 -0.01163 0.02381 0.01065 -0.03973 14 1PX 0.11380 0.00343 -0.03261 0.02063 0.04230 15 1PY -0.07524 -0.05888 -0.03258 -0.04504 -0.08209 16 1PZ 0.01759 -0.00123 0.00561 0.02222 -0.06432 17 8 H 1S 0.13834 0.05676 -0.01897 0.02324 0.15663 18 9 C 1S -0.33855 -0.24076 -0.11322 -0.01738 0.00128 19 1PX 0.03102 0.01058 0.02548 -0.04894 -0.04330 20 1PY 0.02918 0.04900 0.03256 -0.09132 0.03209 21 1PZ -0.18350 -0.31658 -0.06668 -0.04260 0.00435 22 10 H 1S 0.42779 0.47508 0.15607 0.02904 -0.00606 23 11 C 1S 0.04416 0.01194 0.01191 -0.02152 0.06086 24 1PX -0.11905 -0.09979 -0.03663 0.22843 0.04627 25 1PY 0.05037 0.03412 0.03149 0.52486 -0.31448 26 1PZ -0.03000 -0.15646 -0.02916 0.25712 0.36938 27 12 H 1S 0.05199 0.15538 0.02143 -0.51571 -0.16994 28 13 H 1S 0.02906 0.03285 0.02671 0.51947 -0.35783 29 14 H 1S -0.08011 -0.19578 -0.05021 0.05610 0.43944 26 27 28 29 V V V V Eigenvalues -- 0.22250 0.23699 0.24209 0.25192 1 1 C 1S -0.27207 -0.03715 -0.11426 -0.04519 2 1PX -0.05324 0.08269 -0.14784 -0.02199 3 1PY 0.07278 -0.01757 -0.10785 -0.03177 4 1PZ 0.32612 -0.03526 0.14244 0.01422 5 2 H 1S 0.48498 -0.00771 0.14860 0.04259 6 3 C 1S 0.05926 0.57202 -0.26360 -0.00425 7 1PX -0.03618 -0.20226 0.03579 -0.00303 8 1PY -0.04169 -0.05118 0.03288 0.00726 9 1PZ -0.11605 0.05888 -0.01814 0.00015 10 4 H 1S -0.08962 -0.38567 0.17029 0.00657 11 5 H 1S 0.05593 -0.37304 0.14020 -0.00549 12 6 H 1S -0.10351 -0.40512 0.14460 -0.00374 13 7 N 1S -0.02099 -0.05435 -0.10247 -0.03973 14 1PX -0.02776 0.09558 0.20802 0.10235 15 1PY -0.00124 -0.16961 -0.40066 -0.14681 16 1PZ -0.03813 -0.10251 -0.28052 -0.11938 17 8 H 1S 0.01620 0.26596 0.57378 0.22632 18 9 C 1S -0.13186 -0.03340 -0.03164 -0.03713 19 1PX -0.00531 -0.00230 0.02373 -0.11853 20 1PY 0.06970 -0.05525 -0.11882 -0.02535 21 1PZ -0.29818 0.09602 0.11104 0.12315 22 10 H 1S 0.32610 -0.05308 -0.10114 -0.06919 23 11 C 1S 0.05284 -0.07828 -0.19616 0.59323 24 1PX 0.11578 -0.06662 -0.09701 0.15767 25 1PY -0.11453 0.03270 0.03460 0.01884 26 1PZ 0.32987 -0.00993 0.00163 -0.13004 27 12 H 1S -0.26025 0.08211 0.16277 -0.36670 28 13 H 1S -0.15812 0.07771 0.14350 -0.32221 29 14 H 1S 0.28822 0.03345 0.11269 -0.47628 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08876 2 1PX -0.02278 0.92855 3 1PY -0.08308 -0.08571 0.96114 4 1PZ -0.08103 -0.01419 -0.00951 1.06611 5 2 H 1S 0.56490 0.09560 -0.20984 -0.76444 0.83758 6 3 C 1S 0.22908 -0.37949 -0.09132 0.18529 -0.01776 7 1PX 0.43909 -0.53565 -0.16438 0.30118 -0.02914 8 1PY 0.13158 -0.18367 0.06814 0.07658 -0.00577 9 1PZ -0.16932 0.26602 0.05968 -0.03804 0.01932 10 4 H 1S -0.00760 -0.00679 -0.02893 0.00089 -0.00115 11 5 H 1S 0.01285 0.01177 0.00858 -0.00447 0.06343 12 6 H 1S -0.00147 -0.01507 0.01273 -0.00781 -0.00300 13 7 N 1S 0.09259 0.07437 0.28039 0.02314 -0.02738 14 1PX -0.25669 0.01874 -0.57883 -0.05261 -0.00144 15 1PY -0.28516 -0.12173 -0.55231 -0.07464 -0.00268 16 1PZ -0.10559 -0.06094 -0.23953 0.07888 0.02504 17 8 H 1S 0.02384 0.00735 -0.06623 0.00474 0.06651 18 9 C 1S 0.18611 0.30945 -0.11203 0.23113 0.00778 19 1PX -0.30679 -0.37879 0.19228 -0.35510 0.01664 20 1PY -0.13379 -0.23630 0.19443 -0.19429 0.04704 21 1PZ -0.22549 -0.34292 0.15019 -0.19104 0.01201 22 10 H 1S -0.00190 -0.02146 0.02228 -0.02331 0.04802 23 11 C 1S -0.00479 -0.01025 0.02887 0.00676 -0.00981 24 1PX 0.01307 0.02735 -0.04958 0.02253 0.00932 25 1PY 0.01297 0.01007 0.00839 0.01302 -0.00834 26 1PZ 0.01890 0.00458 0.00296 0.00489 -0.00907 27 12 H 1S 0.04008 0.05365 -0.03379 0.03863 -0.00015 28 13 H 1S -0.01293 -0.01914 0.00538 -0.01653 0.00984 29 14 H 1S -0.00640 -0.00456 0.00962 -0.00641 0.01108 6 7 8 9 10 6 3 C 1S 1.08483 7 1PX -0.02812 1.07617 8 1PY -0.00702 -0.03012 1.17794 9 1PZ 0.01158 0.05005 0.01338 1.16084 10 4 H 1S 0.49808 -0.09541 -0.83762 -0.05616 0.83478 11 5 H 1S 0.50051 -0.05914 0.23703 0.81127 0.03070 12 6 H 1S 0.49851 -0.60542 0.37946 -0.45098 0.03056 13 7 N 1S 0.01836 0.03637 -0.01466 -0.02020 0.02442 14 1PX 0.04631 0.05350 0.04510 -0.02044 -0.06256 15 1PY 0.01063 0.02679 0.03349 -0.00681 -0.05301 16 1PZ -0.02757 -0.03210 -0.00177 0.00147 -0.01107 17 8 H 1S -0.02222 -0.03967 0.00665 0.02080 -0.00608 18 9 C 1S -0.00992 -0.02075 0.00836 -0.01776 -0.00726 19 1PX 0.01372 0.03368 -0.00650 0.00171 0.01240 20 1PY 0.01487 0.02956 -0.00030 0.00202 0.00742 21 1PZ -0.00724 0.02160 -0.01223 0.00154 0.01063 22 10 H 1S -0.00787 -0.00528 -0.00494 0.00840 0.00452 23 11 C 1S 0.01319 0.02172 0.00540 -0.00493 0.00324 24 1PX -0.02246 -0.03661 -0.00916 0.00840 -0.00585 25 1PY 0.00681 0.01116 0.00188 -0.00249 0.00158 26 1PZ 0.00453 0.00703 0.00180 0.00001 0.00051 27 12 H 1S -0.00471 -0.01074 -0.00065 0.00165 -0.00262 28 13 H 1S 0.00185 0.00381 0.00079 -0.00006 0.00009 29 14 H 1S 0.00115 0.00406 0.00014 -0.00180 0.00111 11 12 13 14 15 11 5 H 1S 0.84531 12 6 H 1S 0.02816 0.83469 13 7 N 1S -0.00960 -0.00666 1.69715 14 1PX 0.01409 0.02076 0.18569 1.27567 15 1PY 0.01225 0.01442 0.20391 0.06352 1.07686 16 1PZ -0.00033 0.00425 -0.26968 -0.13003 -0.08204 17 8 H 1S 0.01887 0.01127 0.41740 -0.45601 0.42405 18 9 C 1S -0.00979 0.03943 0.10490 0.21282 -0.25735 19 1PX 0.00939 -0.05271 -0.04467 0.02638 0.12429 20 1PY 0.01351 -0.03719 0.26547 0.42861 -0.49721 21 1PZ 0.01071 -0.03591 -0.08082 -0.10211 0.12901 22 10 H 1S 0.01675 0.00019 0.02936 0.00838 0.03149 23 11 C 1S 0.00033 -0.00502 -0.02140 -0.03109 -0.00757 24 1PX -0.00302 0.01109 0.02413 0.03065 0.00885 25 1PY -0.00038 -0.00087 -0.03088 -0.02040 0.02214 26 1PZ 0.00087 -0.00109 0.00385 -0.01554 -0.01082 27 12 H 1S -0.00194 0.00865 -0.00112 -0.00763 0.00832 28 13 H 1S 0.00174 -0.00313 0.03142 0.04155 -0.04740 29 14 H 1S 0.00007 -0.00121 -0.00906 -0.00685 0.02044 16 17 18 19 20 16 1PZ 1.37562 17 8 H 1S 0.60693 0.78327 18 9 C 1S 0.19928 0.00677 1.08731 19 1PX -0.08446 -0.01520 0.02382 0.95374 20 1PY 0.50680 -0.05849 -0.07514 0.06127 0.97254 21 1PZ -0.00333 -0.00413 0.08958 -0.03397 0.05165 22 10 H 1S -0.06918 -0.02788 0.56922 -0.10818 -0.13481 23 11 C 1S 0.01699 0.03496 0.22804 0.37981 -0.10108 24 1PX -0.02124 -0.05360 -0.44346 -0.54908 0.18419 25 1PY -0.02497 0.03184 0.14121 0.20181 0.06073 26 1PZ 0.00932 0.00748 0.15415 0.25130 -0.06468 27 12 H 1S -0.01441 0.00283 -0.00516 0.01438 0.01194 28 13 H 1S 0.04826 -0.01998 -0.00952 -0.00246 -0.02783 29 14 H 1S -0.02617 0.01033 0.01767 -0.00454 0.01392 21 22 23 24 25 21 1PZ 1.03529 22 10 H 1S 0.78166 0.86713 23 11 C 1S -0.16816 -0.01475 1.08020 24 1PX 0.27787 0.02898 0.04109 1.04757 25 1PY -0.08025 -0.00610 -0.01469 0.03987 1.15229 26 1PZ -0.01893 -0.02426 -0.01735 0.04531 -0.01893 27 12 H 1S 0.00985 -0.00739 0.50063 0.59805 0.33287 28 13 H 1S 0.00498 0.00506 0.50501 0.05604 -0.84138 29 14 H 1S -0.00703 0.06265 0.49588 0.10206 0.28431 26 27 28 29 26 1PZ 1.17724 27 12 H 1S 0.49663 0.84349 28 13 H 1S 0.00825 0.02252 0.84803 29 14 H 1S -0.79122 0.03225 0.02582 0.82989 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08876 2 1PX 0.00000 0.92855 3 1PY 0.00000 0.00000 0.96114 4 1PZ 0.00000 0.00000 0.00000 1.06611 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83758 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08483 7 1PX 0.00000 1.07617 8 1PY 0.00000 0.00000 1.17794 9 1PZ 0.00000 0.00000 0.00000 1.16084 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83478 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 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 H 1S 0.84531 12 6 H 1S 0.00000 0.83469 13 7 N 1S 0.00000 0.00000 1.69715 14 1PX 0.00000 0.00000 0.00000 1.27567 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07686 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.37562 17 8 H 1S 0.00000 0.78327 18 9 C 1S 0.00000 0.00000 1.08731 19 1PX 0.00000 0.00000 0.00000 0.95374 20 1PY 0.00000 0.00000 0.00000 0.00000 0.97254 21 1PZ 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 1PZ 1.03529 22 10 H 1S 0.00000 0.86713 23 11 C 1S 0.00000 0.00000 1.08020 24 1PX 0.00000 0.00000 0.00000 1.04757 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15229 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 1.17724 27 12 H 1S 0.00000 0.84349 28 13 H 1S 0.00000 0.00000 0.84803 29 14 H 1S 0.00000 0.00000 0.00000 0.82989 Gross orbital populations: 1 1 1 C 1S 1.08876 2 1PX 0.92855 3 1PY 0.96114 4 1PZ 1.06611 5 2 H 1S 0.83758 6 3 C 1S 1.08483 7 1PX 1.07617 8 1PY 1.17794 9 1PZ 1.16084 10 4 H 1S 0.83478 11 5 H 1S 0.84531 12 6 H 1S 0.83469 13 7 N 1S 1.69715 14 1PX 1.27567 15 1PY 1.07686 16 1PZ 1.37562 17 8 H 1S 0.78327 18 9 C 1S 1.08731 19 1PX 0.95374 20 1PY 0.97254 21 1PZ 1.03529 22 10 H 1S 0.86713 23 11 C 1S 1.08020 24 1PX 1.04757 25 1PY 1.15229 26 1PZ 1.17724 27 12 H 1S 0.84349 28 13 H 1S 0.84803 29 14 H 1S 0.82989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.044563 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.837578 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.499784 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.834779 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845313 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834690 7 N 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 N 5.425305 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.783268 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.048875 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867125 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.457305 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843489 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 N 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.848035 0.000000 14 H 0.000000 0.829890 Mulliken charges: 1 1 C -0.044563 2 H 0.162422 3 C -0.499784 4 H 0.165221 5 H 0.154687 6 H 0.165310 7 N -0.425305 8 H 0.216732 9 C -0.048875 10 H 0.132875 11 C -0.457305 12 H 0.156511 13 H 0.151965 14 H 0.170110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117859 3 C -0.014567 7 N -0.208573 9 C 0.084000 11 C 0.021281 APT charges: 1 1 C 0.103203 2 H 0.128791 3 C -0.656186 4 H 0.194281 5 H 0.171918 6 H 0.195273 7 N -0.444742 8 H 0.169965 9 C 0.102046 10 H 0.089336 11 C -0.601823 12 H 0.181789 13 H 0.174411 14 H 0.191737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.231994 3 C -0.094714 7 N -0.274777 9 C 0.191381 11 C -0.053884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0071 Y= -1.4902 Z= 1.3726 Tot= 2.2625 N-N= 1.182188366270D+02 E-N=-1.988202964154D+02 KE=-1.850848580712D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190701 -1.074831 2 O -0.962415 -0.974378 3 O -0.941424 -0.920864 4 O -0.792991 -0.769423 5 O -0.736724 -0.736615 6 O -0.619474 -0.589138 7 O -0.573168 -0.544122 8 O -0.538636 -0.520954 9 O -0.525889 -0.509189 10 O -0.496537 -0.485032 11 O -0.490230 -0.481395 12 O -0.460899 -0.448668 13 O -0.438064 -0.425140 14 O -0.413701 -0.406631 15 O -0.353241 -0.367863 16 V 0.099504 -0.196334 17 V 0.112191 -0.193083 18 V 0.140401 -0.163591 19 V 0.148142 -0.183785 20 V 0.165806 -0.165714 21 V 0.194748 -0.241783 22 V 0.201309 -0.226869 23 V 0.203122 -0.217315 24 V 0.215313 -0.213614 25 V 0.217046 -0.219807 26 V 0.222496 -0.215116 27 V 0.236992 -0.224368 28 V 0.242090 -0.184326 29 V 0.251920 -0.222482 Total kinetic energy from orbitals=-1.850848580712D+01 Exact polarizability: 40.091 -0.625 32.950 4.782 0.841 29.099 Approx polarizability: 24.312 -0.417 24.119 3.343 0.505 20.533 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 --- -2.5607 -1.6082 -0.0762 0.0213 0.1730 1.8412 Low frequencies --- 95.9037 107.2622 226.3593 Diagonal vibrational polarizability: 4.0268263 8.9697662 4.7399730 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 -- 95.9035 107.2622 226.3593 Red. masses -- 1.0267 1.0789 2.5119 Frc consts -- 0.0056 0.0073 0.0758 IR Inten -- 0.0013 0.3673 2.5078 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.13 0.02 2 1 0.00 0.03 -0.01 -0.01 0.08 -0.02 -0.03 -0.19 0.04 3 6 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.11 0.17 0.00 4 1 -0.09 0.03 -0.21 0.26 -0.06 0.46 -0.33 0.19 0.14 5 1 0.06 -0.17 0.04 -0.21 0.46 -0.17 -0.12 0.34 -0.05 6 1 0.01 0.17 0.10 -0.03 -0.44 -0.35 0.02 0.26 -0.13 7 7 0.00 0.00 0.03 0.01 0.01 0.05 0.00 -0.14 0.01 8 1 0.01 -0.02 0.04 0.02 -0.01 0.08 -0.01 -0.13 0.00 9 6 0.00 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.13 0.00 10 1 0.00 -0.04 -0.01 0.00 -0.07 -0.01 0.03 -0.21 -0.02 11 6 0.01 0.00 0.00 -0.01 -0.01 -0.03 0.11 0.17 -0.02 12 1 0.00 0.46 -0.30 0.00 0.14 -0.14 -0.01 0.28 0.06 13 1 0.22 0.02 0.50 0.07 0.00 0.13 0.35 0.20 -0.14 14 1 -0.20 -0.44 -0.19 -0.09 -0.15 -0.09 0.06 0.33 0.03 4 5 6 A A A Frequencies -- 281.2062 452.0066 459.2769 Red. masses -- 2.2930 2.8455 2.9004 Frc consts -- 0.1068 0.3425 0.3605 IR Inten -- 0.7845 2.7053 10.7610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.09 -0.16 0.14 -0.08 -0.16 -0.04 0.08 0.03 2 1 -0.24 0.24 -0.21 0.23 -0.13 -0.11 -0.03 0.02 0.04 3 6 0.06 0.00 0.12 0.21 0.09 0.03 -0.01 -0.08 0.00 4 1 0.15 -0.02 0.19 0.06 0.11 0.20 0.18 -0.11 -0.11 5 1 0.27 0.01 0.15 0.45 0.22 0.03 -0.05 -0.21 0.03 6 1 -0.12 -0.09 0.31 0.16 0.15 0.15 -0.10 -0.18 0.05 7 7 0.01 0.00 -0.01 -0.05 -0.03 0.04 0.26 -0.04 -0.08 8 1 0.07 -0.02 0.04 -0.33 -0.13 -0.07 0.39 0.27 -0.28 9 6 -0.07 -0.10 -0.15 -0.10 -0.03 0.11 -0.11 -0.10 0.13 10 1 -0.23 -0.26 -0.19 -0.19 -0.11 0.07 -0.16 -0.07 0.11 11 6 0.06 0.01 0.13 -0.17 0.03 -0.03 -0.13 0.11 -0.03 12 1 -0.13 0.11 0.32 -0.08 0.03 -0.15 -0.13 0.23 -0.10 13 1 0.19 0.03 0.16 -0.16 0.03 -0.09 0.10 0.14 -0.19 14 1 0.26 0.03 0.17 -0.34 0.07 -0.05 -0.33 0.29 -0.01 7 8 9 A A A Frequencies -- 823.9698 861.6232 946.8541 Red. masses -- 2.6392 2.5652 1.1536 Frc consts -- 1.0557 1.1220 0.6094 IR Inten -- 4.5242 5.2457 40.0376 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.17 0.00 0.17 0.06 -0.02 -0.01 -0.03 2 1 0.08 -0.14 0.16 0.08 -0.06 0.11 0.28 -0.30 0.09 3 6 0.09 -0.02 0.03 0.06 0.10 -0.01 -0.05 0.01 -0.05 4 1 -0.09 0.02 -0.09 0.50 0.02 -0.22 0.09 -0.02 0.11 5 1 -0.26 -0.01 -0.02 -0.10 -0.17 0.04 0.31 0.01 0.01 6 1 0.39 0.16 -0.29 -0.06 -0.13 -0.01 -0.32 -0.14 0.26 7 7 0.00 0.18 -0.04 -0.17 -0.01 -0.10 0.04 0.02 0.04 8 1 0.06 -0.02 0.20 -0.23 0.01 -0.16 0.01 -0.15 0.19 9 6 -0.10 -0.11 -0.15 0.01 -0.16 0.09 -0.01 0.00 -0.01 10 1 -0.03 -0.01 -0.10 0.08 0.12 0.13 0.27 0.44 0.11 11 6 -0.10 -0.03 -0.02 0.08 -0.10 0.01 -0.02 -0.03 -0.03 12 1 -0.43 0.23 0.29 0.06 0.09 -0.09 -0.23 0.14 0.16 13 1 0.24 0.02 0.02 0.48 -0.03 -0.23 0.22 0.01 0.00 14 1 0.16 0.07 0.06 -0.20 0.17 0.04 0.14 0.06 0.04 10 11 12 A A A Frequencies -- 961.1469 993.6226 1037.0603 Red. masses -- 1.1074 1.5948 1.3539 Frc consts -- 0.6028 0.9277 0.8579 IR Inten -- 49.7612 4.3294 49.0497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.04 0.00 0.01 -0.02 0.07 0.05 2 1 -0.16 0.49 -0.18 -0.22 0.29 -0.11 0.19 0.13 0.04 3 6 0.02 -0.06 -0.02 0.09 0.07 0.00 0.02 -0.06 -0.05 4 1 -0.34 0.01 0.16 0.31 0.03 -0.20 -0.28 0.00 0.19 5 1 0.15 0.17 -0.05 -0.17 -0.10 0.01 0.32 0.20 -0.06 6 1 0.13 0.15 -0.03 0.13 -0.01 -0.14 0.03 0.12 0.07 7 7 -0.02 0.00 -0.02 -0.02 -0.15 0.01 -0.05 -0.02 -0.01 8 1 0.19 0.04 0.11 0.19 -0.04 0.06 0.06 0.37 -0.33 9 6 0.01 -0.02 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.07 10 1 0.10 0.45 0.11 0.32 0.36 0.11 0.08 -0.31 0.01 11 6 0.00 -0.04 0.04 -0.08 0.06 -0.04 0.01 -0.01 -0.09 12 1 0.03 0.07 -0.08 -0.25 0.03 0.24 -0.22 0.04 0.22 13 1 0.23 0.00 -0.16 -0.23 0.03 0.22 0.04 -0.01 0.13 14 1 -0.25 0.15 0.04 0.30 -0.11 -0.01 0.38 -0.11 -0.02 13 14 15 A A A Frequencies -- 1066.3979 1087.2281 1100.0489 Red. masses -- 1.5259 1.6468 1.7061 Frc consts -- 1.0224 1.1469 1.2164 IR Inten -- 15.4787 16.1685 14.7008 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.08 0.10 -0.13 0.09 -0.02 -0.06 0.06 2 1 -0.22 0.15 -0.14 -0.22 0.60 -0.17 -0.02 0.02 0.02 3 6 -0.04 -0.01 0.07 -0.06 0.07 -0.06 0.03 0.05 -0.05 4 1 -0.03 0.00 -0.09 0.29 -0.01 0.02 0.22 0.00 -0.04 5 1 -0.30 -0.10 0.04 0.22 -0.08 0.03 0.16 -0.01 -0.01 6 1 0.07 -0.02 -0.12 -0.38 -0.21 0.25 -0.12 -0.07 0.09 7 7 0.05 0.00 0.04 0.01 0.07 -0.02 -0.04 -0.06 -0.01 8 1 -0.48 -0.02 -0.34 -0.21 0.07 -0.20 0.45 0.10 0.21 9 6 0.02 0.10 0.05 -0.03 -0.05 0.00 0.09 0.15 -0.03 10 1 -0.02 -0.01 0.02 0.02 -0.08 0.00 -0.25 -0.44 -0.17 11 6 -0.01 -0.10 -0.06 0.01 0.02 -0.01 -0.08 -0.07 0.04 12 1 -0.29 0.21 0.17 0.03 -0.05 0.00 -0.19 0.20 0.04 13 1 0.44 -0.01 -0.08 -0.11 0.00 0.04 0.32 0.00 -0.15 14 1 0.13 0.11 0.05 0.05 -0.07 -0.03 -0.20 0.20 0.08 16 17 18 A A A Frequencies -- 1188.6940 1207.8483 1240.2130 Red. masses -- 2.2274 1.4507 1.2932 Frc consts -- 1.8543 1.2470 1.1720 IR Inten -- 10.1103 3.5550 38.8236 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.12 0.01 0.06 -0.03 -0.07 0.04 0.00 -0.04 2 1 0.00 0.18 -0.02 0.50 0.27 -0.10 0.50 0.15 -0.03 3 6 -0.08 -0.05 0.01 -0.06 0.01 0.08 -0.04 0.02 0.07 4 1 -0.22 -0.01 0.10 0.01 0.00 -0.08 -0.15 0.04 -0.14 5 1 0.00 0.06 -0.01 -0.28 -0.06 0.05 -0.07 -0.07 0.06 6 1 -0.09 0.00 0.08 -0.06 -0.06 0.03 -0.06 -0.23 -0.11 7 7 0.00 -0.01 -0.12 -0.04 0.01 -0.04 -0.02 -0.01 0.03 8 1 -0.28 -0.65 0.32 0.43 0.00 0.33 0.07 0.29 -0.23 9 6 0.19 -0.05 0.04 -0.03 0.00 0.09 0.03 -0.02 -0.07 10 1 0.11 -0.30 -0.02 -0.41 0.08 0.04 0.46 -0.10 -0.03 11 6 -0.14 0.04 0.02 0.04 0.00 -0.07 -0.04 -0.02 0.08 12 1 -0.18 0.06 0.12 -0.01 -0.08 0.05 0.00 0.28 -0.20 13 1 -0.13 0.02 0.11 0.06 0.00 0.10 -0.22 -0.03 -0.14 14 1 -0.01 0.03 0.04 0.20 -0.05 -0.04 -0.02 0.12 0.10 19 20 21 A A A Frequencies -- 1246.5352 1248.9969 1250.2071 Red. masses -- 1.0608 1.0607 1.0624 Frc consts -- 0.9712 0.9749 0.9784 IR Inten -- 16.0530 57.5964 46.2391 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 2 1 0.09 0.03 -0.01 -0.10 -0.03 0.01 0.04 0.00 0.00 3 6 -0.04 -0.02 -0.04 0.03 -0.01 0.02 0.01 -0.06 0.01 4 1 0.36 -0.09 0.44 -0.14 0.04 -0.37 0.21 -0.04 -0.32 5 1 -0.22 -0.15 0.00 0.04 0.31 -0.08 -0.32 0.57 -0.19 6 1 0.13 0.49 0.19 -0.13 -0.19 0.06 -0.13 0.26 0.44 7 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 0.01 -0.01 -0.02 -0.09 0.07 -0.01 0.07 -0.07 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.02 10 1 -0.02 0.02 0.00 -0.16 0.05 0.02 0.11 -0.01 -0.01 11 6 0.01 -0.01 0.03 0.04 0.01 0.03 -0.02 -0.01 0.00 12 1 -0.08 0.30 -0.09 -0.16 0.29 0.04 0.06 -0.08 -0.04 13 1 -0.20 -0.02 -0.33 -0.17 -0.01 -0.53 0.04 0.00 0.19 14 1 0.13 -0.16 -0.02 0.11 -0.41 -0.12 -0.04 0.18 0.06 22 23 24 A A A Frequencies -- 1254.0733 1296.0629 1314.6711 Red. masses -- 1.0873 1.3640 1.6842 Frc consts -- 1.0075 1.3500 1.7151 IR Inten -- 19.6125 2.5258 10.0753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.03 0.07 0.16 0.04 -0.05 2 1 -0.15 -0.02 0.01 0.41 0.17 0.07 -0.53 -0.39 0.02 3 6 0.02 0.00 -0.01 0.01 0.00 0.00 -0.07 -0.01 0.00 4 1 -0.05 0.01 -0.05 -0.04 0.01 0.01 -0.04 0.00 0.03 5 1 0.09 0.03 -0.01 0.05 0.02 0.01 0.01 -0.03 0.00 6 1 0.00 -0.06 -0.03 -0.02 -0.02 0.01 -0.08 -0.05 0.04 7 7 0.01 0.00 -0.01 0.02 -0.07 0.04 -0.07 0.00 0.05 8 1 -0.03 -0.12 0.09 -0.31 -0.01 -0.27 0.29 0.45 -0.15 9 6 -0.02 0.00 0.03 0.07 -0.02 -0.10 0.10 -0.07 -0.01 10 1 -0.18 0.04 0.02 -0.67 0.38 -0.08 -0.28 0.26 0.02 11 6 0.01 -0.06 -0.02 -0.04 0.02 0.00 -0.04 0.01 -0.01 12 1 0.12 0.37 -0.44 0.01 -0.04 -0.01 -0.09 0.06 0.05 13 1 -0.27 -0.06 0.17 0.01 0.01 0.04 -0.10 -0.01 0.05 14 1 0.45 0.44 0.22 -0.03 0.02 -0.01 0.01 0.02 0.00 25 26 27 A A A Frequencies -- 1335.5591 1337.4059 1533.6685 Red. masses -- 1.2225 1.2288 7.5512 Frc consts -- 1.2847 1.2949 10.4647 IR Inten -- 154.9255 19.1682 19.0111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.39 0.24 0.16 2 1 0.00 0.00 0.00 0.06 0.04 0.00 -0.12 0.05 0.12 3 6 0.07 0.02 -0.03 -0.10 -0.03 0.05 -0.08 -0.03 0.01 4 1 -0.27 0.05 0.17 0.37 -0.07 -0.23 -0.19 0.03 0.09 5 1 -0.33 -0.14 -0.02 0.46 0.20 0.03 0.04 0.03 0.00 6 1 -0.19 -0.12 0.22 0.27 0.17 -0.31 -0.12 -0.08 0.13 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 8 1 -0.01 -0.02 0.00 -0.01 -0.04 0.02 0.03 -0.39 0.16 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.39 0.22 -0.17 10 1 -0.03 0.01 -0.01 -0.03 0.01 -0.01 0.14 0.00 -0.12 11 6 0.10 -0.03 -0.04 0.07 -0.02 -0.03 0.08 -0.03 0.00 12 1 -0.28 0.20 0.28 -0.20 0.14 0.20 0.15 -0.09 -0.14 13 1 -0.41 -0.07 0.17 -0.29 -0.05 0.12 0.18 0.02 -0.07 14 1 -0.45 0.22 -0.03 -0.32 0.15 -0.02 -0.03 0.03 0.00 28 29 30 A A A Frequencies -- 2689.1638 2692.7436 2693.5266 Red. masses -- 1.0824 1.0840 1.0860 Frc consts -- 4.6118 4.6308 4.6421 IR Inten -- 46.4858 35.4854 62.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 1 0.00 0.00 0.01 0.02 -0.07 -0.21 0.01 -0.02 -0.07 3 6 0.00 0.00 0.00 -0.03 -0.01 -0.08 0.02 -0.08 0.00 4 1 0.00 -0.01 0.00 0.01 0.15 -0.03 0.14 0.77 0.04 5 1 0.00 -0.01 -0.03 -0.11 0.20 0.71 -0.02 0.03 0.26 6 1 -0.01 0.01 -0.01 0.46 -0.27 0.28 -0.42 0.20 -0.29 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.05 0.23 0.00 0.00 0.02 0.00 0.00 0.02 11 6 0.02 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.42 -0.23 -0.28 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 13 1 -0.01 0.18 0.04 0.00 0.01 0.00 0.01 -0.04 0.00 14 1 0.15 0.25 -0.72 0.01 0.01 -0.03 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 2699.7070 2723.6957 2736.0574 Red. masses -- 1.0874 1.0666 1.0702 Frc consts -- 4.6696 4.6619 4.7204 IR Inten -- 61.7288 14.7812 122.6470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.06 2 1 0.00 0.00 0.01 0.05 -0.14 -0.46 -0.08 0.24 0.79 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 4 1 -0.01 -0.04 0.00 -0.01 -0.07 0.00 0.02 0.11 0.00 5 1 0.00 0.00 -0.01 0.01 -0.02 -0.09 -0.02 0.03 0.11 6 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.09 -0.06 0.05 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.06 -0.08 -0.08 9 6 0.00 0.00 0.00 0.01 0.01 -0.06 0.00 0.01 -0.04 10 1 0.00 0.01 -0.04 -0.09 -0.17 0.82 -0.05 -0.09 0.46 11 6 0.03 0.08 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.43 -0.18 -0.32 0.09 0.05 0.06 0.08 0.04 0.05 13 1 0.11 -0.78 -0.01 0.01 -0.09 -0.01 0.01 -0.07 0.00 14 1 -0.02 -0.03 0.21 -0.03 -0.04 0.13 -0.01 -0.02 0.05 34 35 36 A A A Frequencies -- 2787.6412 2789.4982 2801.8519 Red. masses -- 1.0308 1.0311 1.0674 Frc consts -- 4.7197 4.7270 4.9372 IR Inten -- 51.6802 11.4763 80.1342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 2 1 0.01 -0.01 -0.05 0.01 -0.01 -0.03 0.01 -0.03 -0.10 3 6 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 4 1 0.03 0.25 0.01 0.07 0.51 0.03 0.01 0.06 0.00 5 1 0.03 -0.07 -0.25 0.05 -0.14 -0.50 0.01 -0.02 -0.08 6 1 0.18 -0.11 0.13 0.37 -0.22 0.26 0.05 -0.03 0.03 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 0.04 8 1 -0.02 0.03 0.03 -0.05 0.07 0.07 0.46 -0.63 -0.60 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.01 0.01 -0.06 0.00 0.00 0.01 0.01 0.02 -0.07 11 6 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 12 1 0.38 0.20 0.30 -0.19 -0.10 -0.15 -0.01 0.00 -0.01 13 1 0.05 -0.51 0.00 -0.02 0.25 0.00 0.00 0.01 0.00 14 1 0.08 0.17 -0.48 -0.04 -0.08 0.24 0.00 0.00 -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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 169.26224 532.08606 606.34365 X 0.99994 -0.00552 -0.00910 Y 0.00597 0.99870 0.05052 Z 0.00881 -0.05058 0.99868 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.51171 0.16278 0.14285 Rotational constants (GHZ): 10.66240 3.39182 2.97643 Zero-point vibrational energy 302462.5 (Joules/Mol) 72.29028 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.98 154.33 325.68 404.59 650.34 (Kelvin) 660.80 1185.51 1239.68 1362.31 1382.87 1429.60 1492.10 1534.31 1564.28 1582.72 1710.26 1737.82 1784.39 1793.48 1797.03 1798.77 1804.33 1864.74 1891.52 1921.57 1924.23 2206.60 3869.10 3874.25 3875.38 3884.27 3918.79 3936.57 4010.79 4013.46 4031.23 Zero-point correction= 0.115202 (Hartree/Particle) Thermal correction to Energy= 0.121501 Thermal correction to Enthalpy= 0.122445 Thermal correction to Gibbs Free Energy= 0.085685 Sum of electronic and zero-point Energies= 0.135554 Sum of electronic and thermal Energies= 0.141852 Sum of electronic and thermal Enthalpies= 0.142797 Sum of electronic and thermal Free Energies= 0.106037 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.243 21.610 77.367 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.505 Vibrational 74.465 15.648 13.162 Vibration 1 0.603 1.952 3.536 Vibration 2 0.606 1.943 3.318 Vibration 3 0.650 1.801 1.908 Vibration 4 0.681 1.708 1.526 Vibration 5 0.811 1.356 0.790 Vibration 6 0.817 1.340 0.768 Q Log10(Q) Ln(Q) Total Bot 0.386912D-39 -39.412388 -90.750376 Total V=0 0.377305D+14 13.576693 31.261491 Vib (Bot) 0.196390D-51 -51.706881 -119.059494 Vib (Bot) 1 0.214160D+01 0.330739 0.761554 Vib (Bot) 2 0.191055D+01 0.281158 0.647390 Vib (Bot) 3 0.871490D+00 -0.059737 -0.137550 Vib (Bot) 4 0.683268D+00 -0.165409 -0.380868 Vib (Bot) 5 0.378773D+00 -0.421621 -0.970819 Vib (Bot) 6 0.370560D+00 -0.431141 -0.992739 Vib (V=0) 0.191513D+02 1.282199 2.952373 Vib (V=0) 1 0.269919D+01 0.431234 0.992953 Vib (V=0) 2 0.247489D+01 0.393556 0.906196 Vib (V=0) 3 0.150474D+01 0.177460 0.408618 Vib (V=0) 4 0.134667D+01 0.129262 0.297637 Vib (V=0) 5 0.112727D+01 0.052028 0.119800 Vib (V=0) 6 0.112235D+01 0.050127 0.115421 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.836521D+05 4.922477 11.334422 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029342 0.000010053 -0.000060266 2 1 -0.000016885 0.000001705 0.000023261 3 6 -0.000009225 -0.000000249 0.000025240 4 1 0.000000991 0.000001736 -0.000000396 5 1 0.000000081 0.000000316 -0.000002111 6 1 0.000002808 -0.000001248 0.000001480 7 7 -0.000024042 -0.000001676 0.000029405 8 1 -0.000004252 0.000004988 -0.000013974 9 6 0.000056098 -0.000004376 -0.000044267 10 1 -0.000012616 -0.000006852 0.000016854 11 6 -0.000045464 -0.000002972 0.000020191 12 1 0.000013253 0.000002900 0.000007974 13 1 0.000006659 -0.000003640 -0.000002544 14 1 0.000003253 -0.000000684 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060266 RMS 0.000019683 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028626 RMS 0.000010285 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 --- 0.00042 0.00049 0.01982 0.02184 0.02702 Eigenvalues --- 0.02866 0.03217 0.03557 0.03609 0.03629 Eigenvalues --- 0.03675 0.06796 0.07334 0.08792 0.10775 Eigenvalues --- 0.10839 0.11584 0.11744 0.12449 0.12624 Eigenvalues --- 0.12769 0.16808 0.24701 0.25847 0.25999 Eigenvalues --- 0.26007 0.26096 0.26202 0.26378 0.26811 Eigenvalues --- 0.27810 0.28582 0.29305 0.37107 0.43815 Eigenvalues --- 0.46125 Angle between quadratic step and forces= 43.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030648 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08310 -0.00002 0.00000 -0.00016 -0.00016 2.08295 R2 2.84540 0.00001 0.00000 0.00011 0.00011 2.84551 R3 2.82304 -0.00001 0.00000 -0.00004 -0.00004 2.82300 R4 2.89141 0.00000 0.00000 0.00005 0.00005 2.89146 R5 2.07595 0.00000 0.00000 -0.00001 -0.00001 2.07594 R6 2.07138 0.00000 0.00000 -0.00002 -0.00002 2.07136 R7 2.07671 0.00000 0.00000 -0.00002 -0.00002 2.07669 R8 1.92709 -0.00001 0.00000 -0.00004 -0.00004 1.92705 R9 2.83442 0.00002 0.00000 0.00002 0.00002 2.83443 R10 2.07721 0.00002 0.00000 0.00012 0.00012 2.07733 R11 2.84534 -0.00003 0.00000 -0.00016 -0.00016 2.84518 R12 2.07399 0.00002 0.00000 0.00007 0.00007 2.07407 R13 2.07156 0.00000 0.00000 0.00002 0.00002 2.07158 R14 2.07926 0.00000 0.00000 0.00001 0.00001 2.07928 A1 1.97789 0.00001 0.00000 0.00002 0.00002 1.97791 A2 1.98325 0.00002 0.00000 0.00022 0.00022 1.98347 A3 2.07418 0.00001 0.00000 0.00032 0.00032 2.07450 A4 2.11661 -0.00002 0.00000 -0.00022 -0.00022 2.11639 A5 2.09609 -0.00002 0.00000 -0.00035 -0.00035 2.09575 A6 1.93231 0.00000 0.00000 -0.00002 -0.00002 1.93228 A7 1.97851 0.00000 0.00000 0.00001 0.00001 1.97852 A8 1.93496 0.00000 0.00000 -0.00001 -0.00001 1.93495 A9 1.86792 0.00000 0.00000 0.00002 0.00002 1.86794 A10 1.87367 0.00000 0.00000 0.00001 0.00001 1.87368 A11 1.87179 0.00000 0.00000 0.00000 0.00000 1.87179 A12 2.01726 -0.00001 0.00000 0.00002 0.00002 2.01728 A13 2.01134 0.00000 0.00000 0.00017 0.00017 2.01150 A14 2.06556 -0.00001 0.00000 -0.00028 -0.00028 2.06528 A15 2.10638 0.00002 0.00000 0.00026 0.00026 2.10664 A16 2.08138 -0.00001 0.00000 -0.00012 -0.00012 2.08126 A17 2.03146 0.00002 0.00000 0.00019 0.00019 2.03165 A18 1.97240 -0.00001 0.00000 -0.00001 -0.00001 1.97239 A19 1.93884 0.00000 0.00000 0.00003 0.00003 1.93886 A20 1.93777 0.00001 0.00000 0.00009 0.00009 1.93786 A21 1.95165 0.00000 0.00000 0.00004 0.00004 1.95169 A22 1.89061 -0.00001 0.00000 -0.00007 -0.00007 1.89054 A23 1.85993 0.00000 0.00000 -0.00004 -0.00004 1.85989 A24 1.88183 0.00000 0.00000 -0.00006 -0.00006 1.88177 D1 1.02833 0.00000 0.00000 0.00006 0.00006 1.02839 D2 3.12766 0.00000 0.00000 0.00008 0.00008 3.12774 D3 -1.04928 0.00000 0.00000 0.00008 0.00008 -1.04920 D4 -2.80110 0.00000 0.00000 0.00019 0.00019 -2.80091 D5 -0.70177 0.00000 0.00000 0.00020 0.00020 -0.70157 D6 1.40448 0.00000 0.00000 0.00020 0.00020 1.40468 D7 -1.57209 0.00000 0.00000 -0.00005 -0.00005 -1.57213 D8 0.52724 0.00000 0.00000 -0.00003 -0.00003 0.52721 D9 2.63349 0.00000 0.00000 -0.00003 -0.00003 2.63346 D10 2.49901 -0.00001 0.00000 -0.00049 -0.00049 2.49853 D11 0.04717 -0.00001 0.00000 -0.00054 -0.00054 0.04663 D12 -2.60368 0.00000 0.00000 0.00008 0.00008 -2.60360 D13 -0.04172 0.00000 0.00000 0.00001 0.00001 -0.04171 D14 -0.03256 0.00000 0.00000 0.00009 0.00009 -0.03247 D15 2.52940 0.00000 0.00000 0.00002 0.00002 2.52942 D16 -0.01233 0.00001 0.00000 0.00026 0.00026 -0.01207 D17 -2.47486 0.00000 0.00000 0.00018 0.00018 -2.47469 D18 2.78359 0.00000 0.00000 0.00013 0.00013 2.78372 D19 -1.39453 0.00000 0.00000 0.00012 0.00012 -1.39441 D20 0.70806 0.00000 0.00000 0.00014 0.00014 0.70820 D21 1.59472 0.00000 0.00000 0.00001 0.00001 1.59473 D22 -2.58340 0.00000 0.00000 0.00000 0.00000 -2.58340 D23 -0.48081 0.00000 0.00000 0.00002 0.00002 -0.48079 D24 -0.90920 0.00000 0.00000 -0.00002 -0.00002 -0.90922 D25 1.19587 0.00000 0.00000 -0.00003 -0.00003 1.19583 D26 -2.98473 0.00000 0.00000 -0.00001 -0.00001 -2.98474 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-3.613116D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5057 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4939 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5301 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0985 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0961 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0989 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0198 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4999 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0992 -DE/DX = 0.0 ! ! R11 R(9,11) 1.5057 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0975 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0962 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3246 -DE/DX = 0.0 ! ! A2 A(2,1,7) 113.6318 -DE/DX = 0.0 ! ! A3 A(2,1,9) 118.8417 -DE/DX = 0.0 ! ! A4 A(3,1,7) 121.2729 -DE/DX = 0.0 ! ! A5 A(3,1,9) 120.0973 -DE/DX = 0.0 ! ! A6 A(1,3,4) 110.713 -DE/DX = 0.0 ! ! A7 A(1,3,5) 113.3604 -DE/DX = 0.0 ! ! A8 A(1,3,6) 110.8652 -DE/DX = 0.0 ! ! A9 A(4,3,5) 107.0238 -DE/DX = 0.0 ! ! A10 A(4,3,6) 107.3536 -DE/DX = 0.0 ! ! A11 A(5,3,6) 107.2454 -DE/DX = 0.0 ! ! A12 A(1,7,8) 115.5803 -DE/DX = 0.0 ! ! A13 A(8,7,9) 115.2411 -DE/DX = 0.0 ! ! A14 A(1,9,10) 118.3481 -DE/DX = 0.0 ! ! A15 A(1,9,11) 120.6868 -DE/DX = 0.0 ! ! A16 A(7,9,10) 119.2544 -DE/DX = 0.0 ! ! A17 A(7,9,11) 116.3943 -DE/DX = 0.0 ! ! A18 A(10,9,11) 113.0103 -DE/DX = 0.0 ! ! A19 A(9,11,12) 111.0871 -DE/DX = 0.0 ! ! A20 A(9,11,13) 111.0259 -DE/DX = 0.0 ! ! A21 A(9,11,14) 111.8214 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.324 -DE/DX = 0.0 ! ! A23 A(12,11,14) 106.5663 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.8206 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 58.9188 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.2015 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -60.1191 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) -160.4912 -DE/DX = 0.0 ! ! D5 D(7,1,3,5) -40.2085 -DE/DX = 0.0 ! ! D6 D(7,1,3,6) 80.4709 -DE/DX = 0.0 ! ! D7 D(9,1,3,4) -90.074 -DE/DX = 0.0 ! ! D8 D(9,1,3,5) 30.2087 -DE/DX = 0.0 ! ! D9 D(9,1,3,6) 150.8881 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 143.1828 -DE/DX = 0.0 ! ! D11 D(3,1,7,8) 2.7026 -DE/DX = 0.0 ! ! D12 D(2,1,9,10) -149.1797 -DE/DX = 0.0 ! ! D13 D(2,1,9,11) -2.3903 -DE/DX = 0.0 ! ! D14 D(3,1,9,10) -1.8657 -DE/DX = 0.0 ! ! D15 D(3,1,9,11) 144.9237 -DE/DX = 0.0 ! ! D16 D(8,7,9,10) -0.7067 -DE/DX = 0.0 ! ! D17 D(8,7,9,11) -141.7993 -DE/DX = 0.0 ! ! D18 D(1,9,11,12) 159.4878 -DE/DX = 0.0 ! ! D19 D(1,9,11,13) -79.9009 -DE/DX = 0.0 ! ! D20 D(1,9,11,14) 40.5688 -DE/DX = 0.0 ! ! D21 D(7,9,11,12) 91.3709 -DE/DX = 0.0 ! ! D22 D(7,9,11,13) -148.0179 -DE/DX = 0.0 ! ! D23 D(7,9,11,14) -27.5482 -DE/DX = 0.0 ! ! D24 D(10,9,11,12) -52.0932 -DE/DX = 0.0 ! ! D25 D(10,9,11,13) 68.5181 -DE/DX = 0.0 ! ! D26 D(10,9,11,14) -171.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 _irc3_opt||0,1|C,-0.6288625966,-0.0467273715,-0.4426567107|H,-0.531999 3916,-0.2006022924,-1.5298876642|C,-1.9668737523,-0.4705630982,0.10257 66163|H,-2.1501240388,-1.534396268,-0.1010933712|H,-2.0588441624,-0.33 07300437,1.1858510309|H,-2.7799542197,0.0983595335,-0.3695580042|N,0.0 541454683,1.1868623503,0.0507583276|H,-0.4247640683,1.6853739206,0.800 4665697|C,0.6228299293,-0.1478114595,0.4315066251|H,0.5101995741,-0.50 46255628,1.4650757098|C,1.9551241047,-0.5046488157,-0.1724497464|H,2.7 808030121,-0.1891749643,0.4781336333|H,2.0370288029,-1.5858797684,-0.3 334955488|H,2.1114113382,-0.0071001599,-1.1413024671||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.0203518|RMSD=6.344e-010|RMSF=1.968e-005|ZeroPo int=0.1152019|Thermal=0.1215006|Dipole=-0.3987153,-0.6483964,0.4614717 |DipoleDeriv=0.1239251,0.0969347,-0.0645403,-0.012681,0.2660283,-0.133 839,0.0105325,0.0113896,-0.0803445,0.0362614,-0.0244083,-0.022472,0.00 3519,0.0990828,0.0304135,0.0250451,0.0225598,0.2510303,-0.7065922,-0.0 421228,-0.0556593,-0.0316222,-0.6611629,-0.0326861,0.0055179,0.0145594 ,-0.6008023,0.1761258,0.002622,0.0134409,0.0252489,0.2185282,0.0078948 ,0.017203,0.0082185,0.1881897,0.1654759,-0.0104997,-0.0076113,-0.00765 33,0.1766344,-0.0042371,-0.0166535,-0.0053811,0.1736426,0.2063878,-0.0 130651,0.0252044,-0.0278895,0.1890198,0.0012782,0.0339383,0.0028395,0. 190411,-0.264893,0.0359802,0.1169913,-0.0192446,-0.7855848,-0.0347099, 0.108651,-0.1228753,-0.2837478,0.114226,0.0270579,-0.014063,-0.0473301 ,0.2423456,0.0895452,-0.0444711,-0.0204164,0.1533232,0.230175,-0.13536 77,0.0074006,0.0900121,0.2020874,0.1127981,-0.1725613,0.135425,-0.1261 254,0.0222713,0.0266048,0.0111,0.0251457,0.0720997,-0.0380394,0.033623 8,-0.0350223,0.1736361,-0.6244968,0.0269798,-0.0514808,-0.0302749,-0.5 852614,0.0352541,-0.0072886,-0.0039705,-0.5957094,0.187027,0.0042875,0 .0256586,0.0289033,0.1799267,-0.0020285,0.0282326,-0.0126578,0.1784144 ,0.1531915,-0.0050203,0.0123036,-0.0221308,0.1949238,-0.0035287,0.0038 964,0.0079917,0.1751192,0.1809293,0.0100195,0.0037422,0.0260082,0.1913 251,-0.0281184,-0.025665,-0.0026635,0.2029576|Polar=40.2458928,-1.4096 228,32.6934672,4.423627,1.2838642,29.1998207|HyperPolar=-17.65883,2.68 73207,-7.4620499,-22.3228926,4.5087386,-9.7965372,8.6021643,-2.3517495 ,-1.7159883,9.9402038|PG=C01 [X(C4H9N1)]|NImag=0||0.57234524,0.1391246 3,0.32530577,0.03664534,0.07711281,0.49769113,-0.03320776,0.00447004,0 .01597616,0.05298319,0.00523911,-0.03666001,-0.01952696,0.00617065,0.0 4409785,0.01718496,-0.02229557,-0.20669906,-0.01610954,0.03669757,0.26 198222,-0.19259981,-0.03785981,0.06340205,-0.01236881,-0.00376008,0.01 468682,0.46305818,-0.03588839,-0.06783977,0.01847486,-0.00208512,0.003 69704,0.00200149,0.02229420,0.40649114,0.06156800,0.01725424,-0.086102 96,0.02664905,0.00583490,-0.01876792,-0.02493964,-0.00465634,0.4220053 6,-0.01314067,-0.02826523,0.00028093,-0.00012239,-0.00036627,0.0004909 1,-0.03856009,-0.02715923,-0.00474504,0.04935226,-0.01680725,-0.016445 86,0.00247206,-0.00008563,0.00013494,0.00048251,-0.02877625,-0.2070560 1,-0.03385993,0.04220223,0.25109907,0.00354980,0.00789331,0.00415945,0 .00059684,0.00051514,-0.00001649,-0.00572315,-0.03457859,-0.04121698,0 .00317298,0.03942617,0.04291113,-0.01039768,-0.00062694,0.02877675,-0. 00243086,-0.00086237,0.00121778,-0.03629548,0.00103371,0.01158717,0.00 375440,-0.00086499,-0.00207422,0.04696883,-0.00288007,0.00371366,0.007 50551,-0.00094295,0.00011865,0.00033454,0.00173408,-0.03774023,-0.0247 1730,-0.00087061,-0.00769186,-0.02335663,0.00145043,0.03847595,0.01510 791,0.00229752,-0.01852591,0.00082638,0.00022562,-0.00035745,0.0144775 0,-0.02352212,-0.21463744,-0.00066170,-0.00896626,-0.00999355,-0.02380 473,0.02768621,0.26084276,-0.03878073,0.00863256,-0.00532698,-0.000311 54,0.00017984,0.00056080,-0.13279842,0.06996006,-0.05803509,0.00202322 ,0.00474558,-0.00080636,0.00033049,0.00240881,-0.00616931,0.17131209,- 0.00030376,0.00622614,-0.00210453,-0.00000833,0.00025602,-0.00013826,0 .07092183,-0.08445494,0.04208682,0.01603287,-0.02012980,0.00940690,0.0 0042833,0.00364525,0.00218025,-0.08563632,0.09497739,0.00409463,-0.002 90319,0.00624111,0.00079606,-0.00004075,0.00021635,-0.05902193,0.04181 271,-0.06980924,0.00085569,0.00029702,0.00450894,-0.01660035,0.0120890 2,-0.01781509,0.06913702,-0.05149945,0.07712527,-0.09255497,-0.0640609 5,-0.00137491,0.00121286,-0.00079940,-0.00693243,-0.01722096,-0.036046 91,-0.00281442,-0.00421219,-0.00056503,0.00178534,-0.00032972,-0.00037 019,-0.00015808,0.00097842,0.00015508,-0.00007223,0.26706386,-0.143529 69,-0.19340778,-0.09820980,-0.00641767,-0.01246038,-0.01436474,-0.0172 7249,-0.01617002,0.00094270,-0.00137059,0.00006374,0.00074932,0.000030 31,-0.00050822,-0.00026875,0.00082929,-0.00029696,-0.00016670,-0.03583 981,0.55265519,-0.03435240,-0.06727998,-0.05691335,-0.00583826,-0.0308 1541,-0.01461857,-0.00254038,0.00527086,0.00396301,0.00085596,0.000292 59,-0.00017099,0.00051800,0.00032650,-0.00000622,-0.00047849,-0.000220 80,-0.00019422,-0.03836714,0.09219707,0.30484201,0.01407438,-0.0093669 1,-0.01943622,-0.00052434,-0.00385534,-0.00026059,-0.00013598,0.002041 71,0.00011768,0.00032086,0.00002120,-0.00015422,-0.00003785,-0.0004452 6,0.00017288,-0.00014999,-0.00023639,-0.00025316,-0.09162310,0.0589659 5,0.07853053,0.08982797,0.00389587,-0.02254622,-0.02266844,0.00004599, -0.00234903,-0.00037349,0.00014911,0.00091667,-0.00030844,0.00025385,- 0.00010239,-0.00015116,-0.00052348,-0.00036006,0.00032371,-0.00037430, 0.00007898,-0.00014989,0.03477878,-0.07094859,-0.05419489,-0.05805451, 0.12145720,0.00555676,-0.00834552,-0.01364836,-0.00035024,-0.00203810, -0.00027742,-0.00054155,0.00074108,0.00007766,0.00018642,0.00012923,-0 .00004823,-0.00006393,-0.00006626,0.00016213,-0.00010256,-0.00024424,0 .00010993,0.07545007,-0.08911915,-0.16219821,-0.07319188,0.09374706,0. 16115607,-0.16847120,-0.02470651,-0.10091232,-0.00285354,-0.00262150,- 0.01037742,-0.03112228,0.00481597,-0.00817954,0.00046827,-0.00010171,- 0.00017476,-0.00108251,-0.00026660,0.00039477,-0.00239030,-0.00120531, 0.00092557,-0.04639999,0.11815117,0.00534871,-0.01067702,0.01944408,-0 .00600680,0.54985483,0.04730993,-0.00110266,0.03511529,-0.00039923,0.0 0237829,-0.00224130,-0.00670012,0.00154645,-0.00239130,-0.00056795,0.0 0000797,0.00021949,-0.00021254,0.00025004,0.00014649,-0.00063541,-0.00 016648,0.00050426,0.06537056,-0.22170805,0.03445873,0.00834112,-0.0240 5698,0.00306834,-0.15141477,0.36297513,-0.09259439,-0.01232954,-0.1107 1418,-0.02164606,0.00884306,-0.02088160,0.00107467,-0.00643998,0.00462 480,-0.00046317,-0.00025973,-0.00005307,0.00081916,0.00025336,0.000252 37,0.00139975,0.00063644,-0.00040260,-0.02772676,0.10213351,-0.0710607 0,0.01453092,-0.01645732,0.01346779,0.00959060,-0.09894010,0.48020344, -0.00306105,0.00574745,-0.02046879,-0.00155718,0.00117765,-0.00065093, -0.00031475,-0.00037437,-0.00011167,-0.00008622,0.00000459,-0.00017109 ,-0.00062880,0.00011757,-0.00000135,0.00007330,0.00004522,-0.00006478, 0.00063853,0.00504503,-0.00462230,-0.00005766,0.00060447,-0.00041315,- 0.03322248,-0.00802513,0.01857179,0.05389905,0.00376025,0.00207500,-0. 00376353,-0.00117892,0.00057369,-0.00041753,0.00019136,-0.00014419,0.0 0038917,-0.00001880,0.00012219,-0.00011746,0.00006236,0.00015108,-0.00 004295,0.00005412,-0.00003061,0.00001212,0.00733107,-0.02314879,0.0331 0157,-0.00053631,0.00035200,-0.00078455,-0.00876426,-0.04984090,0.0466 3112,-0.00250495,0.06435732,-0.00897087,0.00804172,-0.02150632,-0.0008 4944,0.00060623,-0.00072766,0.00033821,-0.00016827,-0.00017816,-0.0000 9421,-0.00009119,0.00003220,-0.00026103,-0.00003022,0.00024342,0.00004 620,0.00005473,-0.00006385,-0.00471251,0.01011645,-0.00644988,-0.00006 116,0.00039046,0.00084858,0.01760706,0.05188645,-0.19222939,-0.0210863 5,-0.07258710,0.23988953,-0.03128250,0.00625523,0.00086682,-0.00011849 ,-0.00046764,0.00040711,-0.00207398,0.00143685,-0.00067722,0.00035839, 0.00027955,-0.00003465,0.00019040,0.00001637,-0.00027278,-0.00013608,- 0.00024372,0.00020962,-0.01454667,0.02070651,-0.00046851,-0.00092359,- 0.00071418,-0.00026799,-0.19127084,0.03047466,0.06825080,-0.01282506,0 .00107829,0.01585486,0.46200904,-0.00079945,0.00003957,0.00549707,0.00 046453,-0.00008206,0.00031194,-0.00092850,0.00150113,-0.00072161,0.000 26346,-0.00015681,-0.00002125,0.00011113,-0.00017450,-0.00003550,-0.00 022385,-0.00018998,0.00004931,0.03007953,-0.01317964,-0.01211080,0.002 84259,-0.00216241,0.00277914,0.02987669,-0.06655581,-0.01628257,-0.002 51856,0.00497664,0.00223872,-0.02049084,0.41320436,-0.00881636,0.00159 453,0.00599497,0.00045465,-0.00052883,-0.00027137,-0.00106887,0.001169 70,0.00050887,0.00010740,0.00006897,-0.00023146,-0.00021453,-0.0000310 5,-0.00021928,-0.00024615,-0.00017662,-0.00000162,0.00290038,-0.003744 68,0.00392994,-0.00001336,-0.00025453,0.00041675,0.06355271,-0.0140966 8,-0.09054595,0.02665189,-0.00217326,-0.01937545,-0.02401278,0.0035681 1,0.41482445,-0.00227577,0.00034919,0.00122314,0.00009750,-0.00009364, 0.00005178,-0.00010671,0.00031996,-0.00014756,-0.00000349,-0.00001167, -0.00001905,-0.00003502,-0.00000507,-0.00000426,-0.00010570,-0.0000292 4,0.00001089,0.00049322,-0.00027045,-0.00064232,0.00015091,-0.00000658 ,0.00019956,-0.03909992,-0.00294768,-0.00908195,-0.00031742,-0.0003055 5,0.00038036,-0.13631376,-0.03972162,-0.08118069,0.17600689,0.00080580 ,0.00011374,-0.00030240,-0.00003761,0.00004795,-0.00005974,0.00020570, -0.00030701,0.00010735,-0.00005721,0.00001001,-0.00000426,-0.00002677, 0.00003500,0.00001017,0.00003236,0.00004064,-0.00002093,-0.00037910,-0 .00042333,0.00004216,0.00015007,0.00006908,-0.00003763,0.00331381,0.00 510590,0.00215240,-0.00018929,0.00030921,0.00015649,-0.03969476,-0.050 08619,-0.03216483,0.04733410,0.05223740,0.00118002,-0.00043926,-0.0004 3639,-0.00006761,0.00002653,-0.00008747,0.00027132,-0.00011228,0.00001 013,-0.00002826,-0.00004028,0.00001877,-0.00001432,-0.00000668,0.00005 942,0.00001867,0.00002745,-0.00001093,-0.00007759,0.00009531,0.0000611 6,0.00005520,0.00023186,-0.00002941,0.00377776,0.00160943,0.00704067,0 .00081322,0.00001154,0.00027846,-0.08401196,-0.03281318,-0.10065768,0. 09860066,0.03980848,0.11573663,0.00055341,0.00049488,-0.00041735,-0.00 014566,0.00006180,-0.00010124,0.00028929,-0.00029787,-0.00000788,-0.00 010654,0.00001431,0.00001940,-0.00002820,0.00004585,0.00003726,-0.0000 0278,0.00004735,-0.00000951,-0.00262603,0.00046184,0.00183495,-0.00048 226,0.00045727,-0.00049382,-0.01073621,0.02741812,0.00895325,-0.000240 74,0.00011806,0.00041828,-0.03488707,0.01096725,0.00184990,0.00030663, -0.01660853,-0.00500028,0.04443774,0.00007634,0.00002201,0.00040585,0. 00008891,0.00006175,0.00011741,-0.00030270,-0.00014414,-0.00003054,-0. 00000288,0.00011774,0.00001243,0.00003487,0.00004577,-0.00003613,0.000 01788,-0.00000022,0.00003408,0.00035865,0.00026855,-0.00066411,0.00005 285,-0.00026597,0.00008900,0.01438362,-0.01483694,-0.00773033,-0.00006 289,0.00024767,-0.00033389,0.01253610,-0.21391122,-0.02688323,-0.00512 953,-0.01254209,-0.00621521,-0.02148343,0.25905983,-0.00032437,-0.0001 9031,0.00028996,-0.00019713,0.00014502,0.00014108,-0.00011269,0.000016 97,-0.00025619,0.00001087,0.00000586,0.00005696,0.00005041,-0.00000450 ,0.00002038,-0.00001030,0.00000546,0.00003229,0.00113028,-0.00011530,- 0.00074505,0.00010654,-0.00010961,0.00013320,0.00773002,-0.01359684,-0 .00120678,0.00053855,-0.00025446,-0.00030355,0.00164274,-0.02552683,-0 .03786732,-0.00364265,-0.01638846,-0.00152139,-0.00727106,0.03561400,0 .04043115,-0.00120108,-0.00018773,0.00076519,-0.00065296,-0.00000261,- 0.00016804,0.00024976,-0.00005048,-0.00026359,-0.00004596,-0.00005483, 0.00003319,0.00002209,0.00000766,0.00005534,-0.00004169,0.00003224,-0. 00000752,-0.00087357,0.00051093,0.00022172,0.00023783,0.00004363,0.000 03907,-0.01299704,-0.00801171,0.02832165,-0.00229962,0.00071309,0.0013 9058,-0.03817948,-0.00992240,0.02003555,0.00120298,0.00515140,-0.01551 680,0.00366821,-0.00056786,0.00034884,0.05091062,-0.00000393,0.0005068 9,-0.00000761,-0.00008449,0.00018514,-0.00005476,0.00010399,-0.0002957 2,0.00007010,-0.00007347,0.00002704,0.00000661,-0.00003411,0.00003933, 0.00000166,0.00000926,0.00004440,-0.00001750,-0.00001243,-0.00073546,- 0.00040414,0.00007934,-0.00008264,0.00008188,-0.00090431,0.00600348,-0 .00221009,0.00093327,0.00000007,-0.00028058,-0.01117262,-0.07322311,0. 07365246,0.00051776,0.00538958,-0.00218371,-0.00169694,-0.01812282,0.0 2039899,0.01233863,0.08026383,0.00017078,-0.00041160,0.00017026,-0.000 24072,0.00005583,0.00036537,-0.00030258,-0.00000992,-0.00022096,0.0000 3140,0.00004298,0.00004318,0.00006376,0.00001756,-0.00002553,0.0000127 9,-0.00001414,0.00006356,0.00097034,-0.00024447,-0.00043955,-0.0001433 5,-0.00002547,-0.00017022,0.01672394,0.00425803,-0.01849429,0.00101496 ,-0.00000479,-0.00045804,0.02251387,0.07306745,-0.17650485,-0.00574792 ,0.00670119,-0.02046209,0.00018801,0.00562068,0.00079522,-0.03525536,- 0.08905330,0.21533795||-0.00002934,-0.00001005,0.00006027,0.00001689,- 0.00000170,-0.00002326,0.00000922,0.00000025,-0.00002524,-0.00000099,- 0.00000174,0.00000040,-0.00000008,-0.00000032,0.00000211,-0.00000281,0 .00000125,-0.00000148,0.00002404,0.00000168,-0.00002940,0.00000425,-0. 00000499,0.00001397,-0.00005610,0.00000438,0.00004427,0.00001262,0.000 00685,-0.00001685,0.00004546,0.00000297,-0.00002019,-0.00001325,-0.000 00290,-0.00000797,-0.00000666,0.00000364,0.00000254,-0.00000325,0.0000 0068,0.00000085|||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 10:11:15 2018.