Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4728. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Per icyclic\reactant\reactant mininmum.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.64901 1.09476 -0.74813 C -0.1479 1.09476 -0.74813 H -2.18561 0.78488 -1.66199 H 0.38867 0.78499 -1.66202 N -0.89848 2.39473 -0.74813 H -0.89854 2.97208 -1.56463 C 0.6005 0.66269 0.52656 H 0.5558 -0.40203 0.62281 H 1.62268 0.9724 0.4623 H 0.14301 1.11751 1.38022 C -2.39744 0.66255 0.52649 H -3.45242 0.72522 0.35921 H -2.13421 -0.34554 0.77015 H -2.12569 1.30767 1.33573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5011 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1041 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.5011 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.54 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1041 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.5011 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.54 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0775 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.0775 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.081 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 111.7214 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 119.081 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 119.076 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 119.076 calculate D2E/DX2 analytically ! ! A8 A(4,2,5) 119.0756 calculate D2E/DX2 analytically ! ! A9 A(4,2,7) 111.7304 calculate D2E/DX2 analytically ! ! A10 A(5,2,7) 119.0756 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 119.9981 calculate D2E/DX2 analytically ! ! A12 A(2,5,6) 120.0016 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 109.4712 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 109.4712 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.4713 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.4712 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.4712 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.4712 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4713 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.4712 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0066 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -142.5447 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) 142.5447 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,7) -0.0066 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,6) 0.7492 calculate D2E/DX2 analytically ! ! D6 D(11,1,5,6) -141.8005 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 179.6801 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -60.3199 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 59.6801 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -35.2241 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 84.776 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -155.224 calculate D2E/DX2 analytically ! ! D13 D(5,1,11,12) 109.8838 calculate D2E/DX2 analytically ! ! D14 D(5,1,11,13) -130.1162 calculate D2E/DX2 analytically ! ! D15 D(5,1,11,14) -10.1162 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,6) -0.7437 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) 141.8063 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) 75.6826 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,9) -164.3174 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,10) -44.3174 calculate D2E/DX2 analytically ! ! D21 D(4,2,7,8) -69.4224 calculate D2E/DX2 analytically ! ! D22 D(4,2,7,9) 50.5777 calculate D2E/DX2 analytically ! ! D23 D(4,2,7,10) 170.5776 calculate D2E/DX2 analytically ! ! D24 D(5,2,7,8) 145.474 calculate D2E/DX2 analytically ! ! D25 D(5,2,7,9) -94.526 calculate D2E/DX2 analytically ! ! D26 D(5,2,7,10) 25.474 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.649010 1.094756 -0.748130 2 6 0 -0.147895 1.094756 -0.748130 3 1 0 -2.185606 0.784881 -1.661988 4 1 0 0.388666 0.784989 -1.662018 5 7 0 -0.898480 2.394731 -0.748130 6 1 0 -0.898542 2.972081 -1.564627 7 6 0 0.600498 0.662694 0.526558 8 1 0 0.555795 -0.402030 0.622813 9 1 0 1.622678 0.972402 0.462297 10 1 0 0.143009 1.117510 1.380224 11 6 0 -2.397437 0.662552 0.526490 12 1 0 -3.452420 0.725223 0.359206 13 1 0 -2.134215 -0.345538 0.770146 14 1 0 -2.125688 1.307673 1.335731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501115 0.000000 3 H 1.104126 2.254645 0.000000 4 H 2.254611 1.104104 2.574272 0.000000 5 N 1.501076 1.501104 2.254650 2.254597 0.000000 6 H 2.180417 2.180479 2.539657 2.539638 1.000000 7 C 2.621411 1.540000 3.545002 2.202202 2.621396 8 H 2.996835 2.148263 3.760898 2.580193 3.437481 9 H 3.490565 2.148263 4.364720 2.463863 3.137577 10 H 2.782399 2.148263 3.845536 3.070204 2.691818 11 C 1.540000 2.621430 2.202107 3.544987 2.621445 12 H 2.148263 3.504658 2.386126 4.340836 3.245929 13 H 2.148263 2.885320 2.682492 3.682179 3.367681 14 H 2.148263 2.880881 3.043554 3.947363 2.651455 6 7 8 9 10 6 H 0.000000 7 C 3.457375 0.000000 8 H 4.276051 1.070000 0.000000 9 H 3.803115 1.070000 1.747303 0.000000 10 H 3.632686 1.070000 1.747303 1.747303 0.000000 11 C 3.457366 2.997936 3.140732 4.032549 2.718403 12 H 3.907914 4.056854 4.172047 5.082159 3.758121 13 H 4.240831 2.924811 2.694634 3.993242 2.774609 14 H 3.562053 2.915965 3.259094 3.863359 2.277088 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 H 1.070000 1.747303 1.747303 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 0.750549 0.380632 0.402498 2 6 0 -0.750566 0.380587 0.402569 3 1 0 1.287170 0.860038 1.239936 4 1 0 -1.287102 0.860055 1.239997 5 7 0 -0.000053 1.241673 -0.571378 6 1 0 -0.000016 2.235793 -0.463094 7 6 0 -1.498947 -0.860588 -0.118018 8 1 0 -1.454186 -1.637938 0.615891 9 1 0 -2.521143 -0.607334 -0.307432 10 1 0 -1.041491 -1.198865 -1.024220 11 6 0 1.498989 -0.860541 -0.118009 12 1 0 2.553969 -0.693672 -0.054207 13 1 0 1.235820 -1.710818 0.475852 14 1 0 1.227197 -1.039506 -1.137322 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8785537 4.8067334 3.4049595 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.418332299497 0.719289867851 0.760611749269 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.418363940026 0.719205112781 0.760746006422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.432399616093 1.625236558018 2.343139039333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.432269458610 1.625268866409 2.343253928723 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom N5 Shell 5 SP 6 bf 11 - 14 -0.000099574682 2.346421410547 -1.079748388002 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.000029838981 4.225035910718 -0.875120888333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.832599254440 -1.626275019729 -0.223021658104 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.748013467192 -3.095255153332 1.163865067342 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.764269962199 -1.147694355143 -0.580961515956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -1.968131886967 -2.265526689943 -1.935495218575 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.832678114056 -1.626187305454 -0.223004114688 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 4.826302420735 -1.310850160772 -0.102435740225 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.335360495651 -3.232978361256 0.899230195654 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 2.319065789721 -1.964382421223 -2.149228049345 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.6170774748 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) = 0.313582925308E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0017 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 42 RMS=1.86D-02 Max=1.48D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.45D-03 Max=1.51D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.25D-04 Max=2.30D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.03D-05 Max=1.81D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=6.74D-06 Max=3.03D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=9.65D-07 Max=3.81D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=1.12D-07 Max=4.26D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 4 RMS=1.38D-08 Max=5.76D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=5.79D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19035 -0.97386 -0.94639 -0.80358 -0.70898 Alpha occ. eigenvalues -- -0.66696 -0.55115 -0.52936 -0.52847 -0.49856 Alpha occ. eigenvalues -- -0.49579 -0.45330 -0.43584 -0.41770 -0.35129 Alpha virt. eigenvalues -- 0.10177 0.10299 0.14044 0.14329 0.16260 Alpha virt. eigenvalues -- 0.19627 0.20204 0.21953 0.22226 0.22297 Alpha virt. eigenvalues -- 0.22874 0.24740 0.25562 0.26194 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19035 -0.97386 -0.94639 -0.80358 -0.70898 1 1 C 1S 0.41189 0.15888 -0.25808 -0.32455 0.38937 2 1PX -0.16743 0.07351 -0.16591 0.14828 0.19519 3 1PY 0.08537 -0.21140 0.08439 -0.01427 0.12082 4 1PZ -0.09003 0.01841 0.02742 -0.15290 0.06299 5 2 C 1S 0.41172 0.15727 0.25979 -0.32434 -0.38933 6 1PX 0.16751 -0.07251 -0.16620 -0.14854 0.19483 7 1PY 0.08542 -0.21095 -0.08563 -0.01440 -0.12042 8 1PZ -0.08995 0.01873 -0.02716 -0.15273 -0.06314 9 3 H 1S 0.13038 0.05836 -0.12995 -0.17653 0.30316 10 4 H 1S 0.13033 0.05750 0.13052 -0.17641 -0.30300 11 5 N 1S 0.61312 -0.36458 -0.00116 0.40518 -0.00009 12 1PX 0.00009 0.00046 -0.09864 0.00014 0.25706 13 1PY -0.07641 -0.14264 -0.00041 0.31243 0.00005 14 1PZ 0.22250 -0.05771 0.00020 -0.14103 0.00028 15 6 H 1S 0.20945 -0.20154 -0.00061 0.31762 0.00000 16 7 C 1S 0.13137 0.44037 0.48424 0.21978 0.19354 17 1PX 0.05336 0.02850 -0.01708 -0.08489 -0.07759 18 1PY 0.05704 0.00180 0.03817 -0.10881 -0.23267 19 1PZ 0.00915 0.01918 0.02411 -0.07627 -0.09528 20 8 H 1S 0.04911 0.21490 0.21752 0.11722 0.15123 21 9 H 1S 0.04576 0.18980 0.23639 0.14143 0.11326 22 10 H 1S 0.06666 0.20877 0.19361 0.14194 0.15569 23 11 C 1S 0.13165 0.44324 -0.48163 0.21920 -0.19375 24 1PX -0.05326 -0.02835 -0.01703 0.08457 -0.07655 25 1PY 0.05715 0.00201 -0.03806 -0.10886 0.23340 26 1PZ 0.00918 0.01977 -0.02289 -0.07651 0.09561 27 12 H 1S 0.04422 0.19358 -0.23721 0.13713 -0.11157 28 13 H 1S 0.05247 0.21990 -0.20845 0.11776 -0.15793 29 14 H 1S 0.06500 0.20293 -0.19927 0.14431 -0.15122 6 7 8 9 10 O O O O O Eigenvalues -- -0.66696 -0.55115 -0.52936 -0.52847 -0.49856 1 1 C 1S 0.08983 -0.00751 0.08623 0.03621 -0.05906 2 1PX 0.22929 0.18237 0.25164 0.01312 -0.04143 3 1PY 0.08432 0.20258 -0.34393 0.02764 -0.00439 4 1PZ 0.35409 -0.11221 -0.08475 -0.29476 -0.07274 5 2 C 1S 0.09014 -0.00428 0.09402 0.00101 -0.01156 6 1PX -0.22906 -0.18187 -0.23440 -0.09625 0.05132 7 1PY 0.08420 0.20484 -0.30562 -0.15617 -0.07088 8 1PZ 0.35327 -0.12037 -0.19450 0.23267 -0.13733 9 3 H 1S 0.30991 0.06621 -0.01216 -0.12867 -0.09325 10 4 H 1S 0.30931 0.06308 -0.06277 0.11595 -0.13235 11 5 N 1S -0.06892 0.00132 0.11307 0.02537 0.11564 12 1PX -0.00066 -0.00588 -0.07356 0.35264 -0.02951 13 1PY 0.45612 -0.22683 0.07965 0.01018 -0.19423 14 1PZ -0.00600 0.07853 -0.27782 -0.05921 -0.01004 15 6 H 1S 0.27710 -0.16608 0.10043 0.01679 -0.11681 16 7 C 1S 0.01421 0.01987 -0.01089 -0.01488 0.01662 17 1PX -0.13457 -0.35558 0.16728 0.01157 -0.04707 18 1PY 0.01230 0.24174 0.42694 -0.08202 -0.07770 19 1PZ 0.15450 -0.18659 0.01707 0.43528 0.42897 20 8 H 1S 0.06716 -0.21600 -0.21510 0.24096 0.26485 21 9 H 1S 0.07455 0.30636 -0.05049 -0.08584 -0.03136 22 10 H 1S -0.11840 -0.04055 -0.06324 -0.23154 -0.26769 23 11 C 1S 0.01500 0.01964 -0.01611 0.01026 -0.00229 24 1PX 0.13555 0.36453 -0.15871 -0.04336 0.36400 25 1PY 0.01168 0.24000 0.35858 0.25122 0.00305 26 1PZ 0.15485 -0.17622 0.18947 -0.39085 0.42575 27 12 H 1S 0.10075 0.27794 -0.07362 -0.01355 0.27824 28 13 H 1S 0.03664 -0.25974 -0.11317 -0.27650 0.10617 29 14 H 1S -0.11147 0.03220 -0.14564 0.23259 -0.36485 11 12 13 14 15 O O O O O Eigenvalues -- -0.49579 -0.45330 -0.43584 -0.41770 -0.35129 1 1 C 1S -0.06189 0.00011 0.00603 0.04553 0.00142 2 1PX 0.02355 0.07701 -0.07469 -0.42467 0.13822 3 1PY 0.11562 -0.41209 0.03640 -0.25026 0.09480 4 1PZ 0.11998 -0.10269 -0.34789 0.10424 -0.25774 5 2 C 1S 0.08357 -0.00045 -0.00642 0.04591 0.00144 6 1PX -0.00042 0.07730 -0.06628 0.42549 -0.13766 7 1PY -0.09467 0.41220 -0.04082 -0.24949 0.09417 8 1PZ -0.04917 0.10313 0.34727 0.10062 -0.25835 9 3 H 1S 0.08693 -0.18797 -0.23942 -0.19184 -0.11012 10 4 H 1S -0.01458 0.18832 0.23360 -0.19500 -0.11089 11 5 N 1S -0.03770 -0.00001 -0.00130 -0.17207 -0.31875 12 1PX -0.06870 -0.33075 0.52402 -0.00354 -0.00112 13 1PY 0.06488 0.00018 0.00238 0.30889 0.23584 14 1PZ 0.00208 -0.00011 0.00326 0.09551 0.73428 15 6 H 1S 0.03951 0.00018 0.00150 0.21998 0.15352 16 7 C 1S 0.02877 -0.04663 -0.00681 0.00986 0.04809 17 1PX 0.55950 -0.08771 0.06538 -0.19787 0.10582 18 1PY -0.12234 -0.41161 -0.00814 0.12928 0.08360 19 1PZ -0.12977 -0.09977 -0.31112 -0.05974 0.08751 20 8 H 1S 0.02839 0.15185 -0.16732 -0.11847 0.03417 21 9 H 1S -0.38193 -0.01953 -0.00894 0.19298 -0.05938 22 10 H 1S 0.28198 0.10681 0.21286 -0.06309 -0.02948 23 11 C 1S -0.03420 0.04668 0.00620 0.01058 0.04893 24 1PX 0.41806 -0.08861 0.07171 0.19526 -0.10448 25 1PY 0.13927 0.41012 0.00921 0.13101 0.08499 26 1PZ -0.14637 0.10101 0.31933 -0.07108 0.08281 27 12 H 1S 0.29902 0.00880 0.07356 0.17614 -0.04846 28 13 H 1S -0.22747 -0.16672 0.12483 -0.15771 0.03619 29 14 H 1S 0.00432 -0.08112 -0.23670 -0.00668 -0.04208 16 17 18 19 20 V V V V V Eigenvalues -- 0.10177 0.10299 0.14044 0.14329 0.16260 1 1 C 1S 0.05091 -0.21472 -0.14151 -0.08770 -0.46626 2 1PX -0.35977 0.06707 -0.17844 0.46897 0.19168 3 1PY -0.32584 -0.22319 0.39178 -0.32256 0.15411 4 1PZ 0.35884 0.35056 0.15186 0.01064 0.19049 5 2 C 1S -0.04710 -0.21538 -0.14024 0.08665 0.46811 6 1PX -0.35812 -0.07484 0.17512 0.47004 0.19010 7 1PY 0.33014 -0.21707 0.38799 0.32583 -0.15550 8 1PZ -0.36584 0.34326 0.15112 -0.00832 -0.19036 9 3 H 1S 0.01012 -0.02229 -0.12361 -0.03402 0.07849 10 4 H 1S -0.00952 -0.02306 -0.12420 0.03214 -0.07995 11 5 N 1S -0.00412 0.37771 -0.02569 0.00028 0.00004 12 1PX 0.48717 0.00451 -0.00075 0.27597 0.29780 13 1PY 0.00100 -0.10306 0.05830 0.00032 -0.00018 14 1PZ -0.00447 0.50131 -0.17497 -0.00043 0.00046 15 6 H 1S 0.00392 -0.33997 -0.07629 -0.00084 0.00017 16 7 C 1S -0.00068 0.04967 0.15497 0.10644 -0.12061 17 1PX -0.00708 0.04866 0.21132 0.17520 -0.14343 18 1PY -0.00002 0.07673 0.36844 0.26025 -0.27598 19 1PZ -0.00559 0.03547 0.15597 0.09884 -0.12815 20 8 H 1S 0.07418 -0.07329 0.04908 0.05289 -0.01177 21 9 H 1S -0.07337 0.00861 0.03418 0.08243 0.02172 22 10 H 1S -0.01097 0.04332 0.06138 0.00553 -0.08273 23 11 C 1S -0.00015 0.04951 0.15626 -0.10457 0.12007 24 1PX -0.00665 -0.04887 -0.21278 0.17352 -0.14059 25 1PY -0.00217 0.07864 0.37240 -0.25623 0.27545 26 1PZ 0.00756 0.03252 0.15720 -0.09887 0.12625 27 12 H 1S 0.05792 -0.00787 0.03326 -0.08867 -0.03330 28 13 H 1S -0.08051 -0.06575 0.05443 -0.03963 0.02982 29 14 H 1S 0.03360 0.05255 0.05864 -0.01179 0.07581 21 22 23 24 25 V V V V V Eigenvalues -- 0.19627 0.20204 0.21953 0.22226 0.22297 1 1 C 1S -0.33075 0.20030 -0.03938 0.01639 0.07711 2 1PX -0.21743 0.13242 -0.04809 -0.07335 0.07627 3 1PY -0.10607 0.19389 -0.05559 -0.05207 0.04028 4 1PZ -0.20169 0.30883 -0.01485 0.01758 0.05858 5 2 C 1S -0.31106 -0.23068 -0.02586 -0.00615 0.07358 6 1PX 0.21240 0.15346 0.00450 -0.07985 -0.04694 7 1PY -0.09262 -0.20587 -0.03249 0.05806 0.02030 8 1PZ -0.18012 -0.32385 0.04084 -0.01742 0.03769 9 3 H 1S 0.51115 -0.48705 0.07715 0.02861 -0.12259 10 4 H 1S 0.47442 0.53238 0.00741 -0.03666 -0.08747 11 5 N 1S -0.03974 -0.00110 0.02852 0.00503 0.04624 12 1PX 0.00181 -0.00961 -0.00634 0.02258 0.00208 13 1PY -0.07896 -0.00408 0.01887 0.01399 0.10486 14 1PZ 0.05770 0.00400 0.03283 -0.00307 -0.01000 15 6 H 1S 0.11191 0.00480 -0.04278 -0.01819 -0.14203 16 7 C 1S 0.02478 0.00064 -0.03115 0.01629 -0.03370 17 1PX 0.13432 0.05372 -0.14076 0.33057 0.27447 18 1PY 0.06455 -0.02722 0.26914 -0.27993 -0.06315 19 1PZ 0.01162 -0.07830 -0.36511 0.18755 -0.27518 20 8 H 1S 0.00681 0.03519 0.46924 -0.36212 0.15368 21 9 H 1S 0.11085 0.04668 -0.25103 0.41041 0.25646 22 10 H 1S -0.08197 -0.13699 -0.14758 -0.07833 -0.35839 23 11 C 1S 0.02556 0.00491 -0.01115 -0.01916 -0.02733 24 1PX -0.15675 0.06412 0.22846 0.26216 -0.37076 25 1PY 0.05625 0.05258 0.26043 0.25625 -0.11301 26 1PZ -0.00212 0.06248 -0.26214 -0.23610 -0.28204 27 12 H 1S 0.14253 -0.08551 -0.24913 -0.27245 0.42235 28 13 H 1S -0.02664 0.02051 0.41921 0.41526 -0.00625 29 14 H 1S -0.08394 0.11867 -0.14534 -0.10982 -0.36699 26 27 28 29 V V V V Eigenvalues -- 0.22874 0.24740 0.25562 0.26194 1 1 C 1S 0.00110 -0.03699 -0.05132 -0.01249 2 1PX 0.08499 0.08712 0.00922 -0.02691 3 1PY 0.00870 -0.04114 0.04210 0.07526 4 1PZ 0.10311 0.15152 0.12095 0.05933 5 2 C 1S -0.00922 -0.03815 -0.05061 0.01119 6 1PX 0.09467 -0.08775 -0.00829 -0.02656 7 1PY -0.02372 -0.04040 0.04372 -0.07586 8 1PZ -0.10332 0.15083 0.12090 -0.05752 9 3 H 1S -0.09606 -0.09463 -0.04876 -0.02493 10 4 H 1S 0.10844 -0.09358 -0.04951 0.02501 11 5 N 1S 0.00266 -0.10213 -0.06685 -0.00053 12 1PX 0.04291 -0.00013 0.00086 0.01008 13 1PY 0.00121 -0.51798 -0.34226 -0.00387 14 1PZ 0.00330 0.07334 0.01099 -0.00029 15 6 H 1S -0.00285 0.56889 0.36437 0.00407 16 7 C 1S 0.07739 -0.23897 0.38938 -0.43800 17 1PX -0.31844 0.07942 -0.02003 0.02812 18 1PY 0.01102 0.07930 -0.07647 0.10022 19 1PZ 0.30188 0.00743 -0.09114 0.12256 20 8 H 1S -0.23600 0.17019 -0.20755 0.23365 21 9 H 1S -0.29942 0.19215 -0.23625 0.26035 22 10 H 1S 0.36670 0.13044 -0.29902 0.38562 23 11 C 1S -0.09454 -0.24142 0.38409 0.43920 24 1PX -0.20869 -0.07314 0.01239 0.04155 25 1PY 0.08614 0.08437 -0.07409 -0.09399 26 1PZ -0.35996 0.00567 -0.10107 -0.11942 27 12 H 1S 0.26882 0.19122 -0.21244 -0.25417 28 13 H 1S 0.27679 0.16939 -0.20893 -0.24792 29 14 H 1S -0.34945 0.13671 -0.30944 -0.38223 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08949 2 1PX 0.07244 0.96722 3 1PY -0.01823 0.07112 0.99451 4 1PZ 0.09345 -0.03788 0.04396 0.99426 5 2 C 1S 0.19007 -0.39482 -0.09171 0.07942 1.08953 6 1PX 0.39462 -0.65337 -0.18203 0.18544 -0.07239 7 1PY -0.09162 0.18186 0.13817 -0.05030 -0.01842 8 1PZ 0.07937 -0.18555 -0.05054 0.12665 0.09347 9 3 H 1S 0.56651 0.38194 0.36784 0.60263 -0.00860 10 4 H 1S -0.00877 0.02655 0.01525 -0.02019 0.56647 11 5 N 1S 0.11010 -0.06509 0.17544 -0.22755 0.11003 12 1PX 0.28195 -0.02437 0.40957 -0.47666 -0.28203 13 1PY -0.16725 0.08588 -0.12407 0.25233 -0.16718 14 1PZ 0.21391 -0.11796 0.37746 -0.29776 0.21374 15 6 H 1S 0.00285 -0.02094 -0.04778 0.05641 0.00296 16 7 C 1S 0.00098 0.00743 0.02422 -0.01142 0.21093 17 1PX -0.01330 0.03390 0.02262 -0.02615 0.24575 18 1PY 0.01972 0.00374 0.02629 -0.01770 0.39331 19 1PZ -0.00205 0.01913 0.01175 -0.01065 0.15053 20 8 H 1S -0.01366 0.02470 0.00522 -0.00415 -0.00889 21 9 H 1S 0.03454 -0.05882 -0.02296 0.01993 -0.00401 22 10 H 1S -0.00444 0.00555 0.00468 -0.00641 0.01910 23 11 C 1S 0.21078 0.18586 -0.31908 -0.16713 0.00111 24 1PX -0.24664 -0.10095 0.31061 0.14898 0.01275 25 1PY 0.39309 0.31289 -0.42620 -0.27824 0.01978 26 1PZ 0.15008 0.12285 -0.22890 -0.01673 -0.00346 27 12 H 1S -0.00835 0.01804 0.00174 -0.00041 0.03252 28 13 H 1S -0.00496 -0.00483 -0.01845 0.02355 -0.01865 29 14 H 1S 0.01962 -0.00128 0.00749 -0.02118 0.00220 6 7 8 9 10 6 1PX 0.96741 7 1PY -0.07101 0.99471 8 1PZ 0.03790 0.04396 0.99425 9 3 H 1S -0.02649 0.01524 -0.02039 0.87066 10 4 H 1S -0.38210 0.36792 0.60243 -0.00417 0.87076 11 5 N 1S 0.06486 0.17568 -0.22774 0.03143 0.03158 12 1PX -0.02435 -0.40961 0.47698 -0.04003 0.04005 13 1PY -0.08567 -0.12432 0.25258 -0.02279 -0.02285 14 1PZ 0.11830 0.37709 -0.29717 -0.06778 -0.06768 15 6 H 1S 0.02113 -0.04799 0.05652 -0.02823 -0.02835 16 7 C 1S -0.18594 -0.31894 -0.16706 0.02339 -0.01482 17 1PX -0.10031 -0.31130 -0.15032 0.02741 -0.00938 18 1PY -0.31352 -0.42587 -0.27776 0.03671 -0.03375 19 1PZ -0.12187 -0.22913 -0.01588 0.01371 -0.02244 20 8 H 1S 0.00192 -0.01881 0.02583 0.00441 0.00519 21 9 H 1S -0.01820 0.00556 -0.00741 -0.00842 -0.00607 22 10 H 1S 0.00441 0.00414 -0.01654 0.00565 0.05683 23 11 C 1S -0.00742 0.02426 -0.01172 -0.01485 0.02290 24 1PX 0.03377 -0.02227 0.02657 0.01013 -0.02671 25 1PY -0.00385 0.02619 -0.01757 -0.03330 0.03687 26 1PZ -0.01880 0.01210 -0.00913 -0.02244 0.01504 27 12 H 1S 0.05440 -0.02234 0.01855 -0.01110 -0.00805 28 13 H 1S -0.03299 0.00773 -0.00704 0.01451 0.00624 29 14 H 1S 0.00693 0.00144 -0.00082 0.05310 0.00356 11 12 13 14 15 11 5 N 1S 1.67438 12 1PX 0.00033 1.19042 13 1PY -0.08792 -0.00022 1.16543 14 1PZ -0.36762 -0.00028 0.21731 1.41602 15 6 H 1S 0.44254 -0.00027 0.82725 0.20967 0.77455 16 7 C 1S -0.02055 0.01392 0.01916 0.02897 0.03259 17 1PX -0.02066 0.00500 0.01495 0.01712 0.03528 18 1PY -0.03476 0.03335 0.02404 0.01462 0.05438 19 1PZ 0.01413 -0.01459 0.00199 0.03707 0.00242 20 8 H 1S 0.03027 -0.05545 -0.02284 0.04164 -0.01970 21 9 H 1S -0.00048 0.01164 0.00007 -0.00718 0.00253 22 10 H 1S -0.00900 0.01873 0.00316 -0.02413 0.00977 23 11 C 1S -0.02092 -0.01448 0.01931 0.02976 0.03277 24 1PX 0.02002 0.00599 -0.01430 -0.01661 -0.03442 25 1PY -0.03579 -0.03301 0.02482 0.01491 0.05543 26 1PZ 0.01643 0.01515 0.00093 0.03583 0.00070 27 12 H 1S 0.00617 0.00016 -0.00526 0.00207 -0.00235 28 13 H 1S 0.02717 0.05196 -0.02000 0.03978 -0.01777 29 14 H 1S -0.01148 -0.02628 0.00489 -0.03285 0.01241 16 17 18 19 20 16 7 C 1S 1.07620 17 1PX -0.02251 1.13483 18 1PY -0.04179 -0.06673 1.06496 19 1PZ -0.01653 -0.03074 -0.02787 1.16642 20 8 H 1S 0.51325 0.04827 -0.59418 0.59052 0.85045 21 9 H 1S 0.50910 -0.80188 0.21590 -0.14315 0.02333 22 10 H 1S 0.50522 0.36689 -0.25877 -0.71218 0.02646 23 11 C 1S -0.02044 -0.01380 -0.00216 0.00639 0.00188 24 1PX 0.01243 0.00006 0.00684 -0.00328 -0.00780 25 1PY -0.00250 -0.00732 -0.02424 -0.00547 0.00545 26 1PZ 0.00445 0.00486 -0.00719 -0.01952 0.00100 27 12 H 1S 0.00883 0.00470 -0.00147 -0.00572 -0.00128 28 13 H 1S 0.00228 0.01149 0.00243 0.00605 0.01214 29 14 H 1S -0.00319 0.00423 -0.00028 -0.00002 0.00113 21 22 23 24 25 21 9 H 1S 0.84848 22 10 H 1S 0.02851 0.83182 23 11 C 1S 0.00745 0.00049 1.07644 24 1PX -0.00228 -0.01285 0.02285 1.12914 25 1PY -0.00276 -0.00153 -0.04134 0.06419 1.06511 26 1PZ -0.00121 -0.00556 -0.01695 0.02876 -0.03129 27 12 H 1S 0.00019 0.00174 0.51011 0.82763 0.14959 28 13 H 1S -0.00133 0.00726 0.51250 -0.22100 -0.65285 29 14 H 1S 0.00262 0.02761 0.50481 -0.22015 -0.13416 26 27 28 29 26 1PZ 1.17294 27 12 H 1S 0.05803 0.85129 28 13 H 1S 0.47858 0.02277 0.84803 29 14 H 1S -0.80105 0.02777 0.02793 0.83027 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08949 2 1PX 0.00000 0.96722 3 1PY 0.00000 0.00000 0.99451 4 1PZ 0.00000 0.00000 0.00000 0.99426 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08953 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96741 7 1PY 0.00000 0.99471 8 1PZ 0.00000 0.00000 0.99425 9 3 H 1S 0.00000 0.00000 0.00000 0.87066 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87076 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.67438 12 1PX 0.00000 1.19042 13 1PY 0.00000 0.00000 1.16543 14 1PZ 0.00000 0.00000 0.00000 1.41602 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.77455 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07620 17 1PX 0.00000 1.13483 18 1PY 0.00000 0.00000 1.06496 19 1PZ 0.00000 0.00000 0.00000 1.16642 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85045 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84848 22 10 H 1S 0.00000 0.83182 23 11 C 1S 0.00000 0.00000 1.07644 24 1PX 0.00000 0.00000 0.00000 1.12914 25 1PY 0.00000 0.00000 0.00000 0.00000 1.06511 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 1.17294 27 12 H 1S 0.00000 0.85129 28 13 H 1S 0.00000 0.00000 0.84803 29 14 H 1S 0.00000 0.00000 0.00000 0.83027 Gross orbital populations: 1 1 1 C 1S 1.08949 2 1PX 0.96722 3 1PY 0.99451 4 1PZ 0.99426 5 2 C 1S 1.08953 6 1PX 0.96741 7 1PY 0.99471 8 1PZ 0.99425 9 3 H 1S 0.87066 10 4 H 1S 0.87076 11 5 N 1S 1.67438 12 1PX 1.19042 13 1PY 1.16543 14 1PZ 1.41602 15 6 H 1S 0.77455 16 7 C 1S 1.07620 17 1PX 1.13483 18 1PY 1.06496 19 1PZ 1.16642 20 8 H 1S 0.85045 21 9 H 1S 0.84848 22 10 H 1S 0.83182 23 11 C 1S 1.07644 24 1PX 1.12914 25 1PY 1.06511 26 1PZ 1.17294 27 12 H 1S 0.85129 28 13 H 1S 0.84803 29 14 H 1S 0.83027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.045482 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045908 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.870660 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870762 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.446253 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.774551 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.442407 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850451 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848485 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831824 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.443630 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851292 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.848026 0.000000 14 H 0.000000 0.830270 Mulliken charges: 1 1 C -0.045482 2 C -0.045908 3 H 0.129340 4 H 0.129238 5 N -0.446253 6 H 0.225449 7 C -0.442407 8 H 0.149549 9 H 0.151515 10 H 0.168176 11 C -0.443630 12 H 0.148708 13 H 0.151974 14 H 0.169730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083857 2 C 0.083330 5 N -0.220803 7 C 0.026834 11 C 0.026782 APT charges: 1 1 C -0.045482 2 C -0.045908 3 H 0.129340 4 H 0.129238 5 N -0.446253 6 H 0.225449 7 C -0.442407 8 H 0.149549 9 H 0.151515 10 H 0.168176 11 C -0.443630 12 H 0.148708 13 H 0.151974 14 H 0.169730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083857 2 C 0.083330 5 N -0.220803 7 C 0.026834 11 C 0.026782 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0030 Y= -0.1077 Z= 1.9823 Tot= 1.9853 N-N= 1.196170774748D+02 E-N=-2.014729452319D+02 KE=-1.859533776293D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190347 -1.072554 2 O -0.973859 -0.957803 3 O -0.946393 -0.966535 4 O -0.803576 -0.772974 5 O -0.708983 -0.710645 6 O -0.666959 -0.640663 7 O -0.551152 -0.539827 8 O -0.529361 -0.484268 9 O -0.528474 -0.516143 10 O -0.498557 -0.506939 11 O -0.495790 -0.498313 12 O -0.453297 -0.420617 13 O -0.435842 -0.433651 14 O -0.417700 -0.408715 15 O -0.351289 -0.368022 16 V 0.101767 -0.192138 17 V 0.102990 -0.207637 18 V 0.140437 -0.173973 19 V 0.143292 -0.151479 20 V 0.162602 -0.201432 21 V 0.196275 -0.234974 22 V 0.202038 -0.224952 23 V 0.219534 -0.213732 24 V 0.222265 -0.210158 25 V 0.222971 -0.214198 26 V 0.228743 -0.209767 27 V 0.247396 -0.182816 28 V 0.255623 -0.209597 29 V 0.261945 -0.224651 Total kinetic energy from orbitals=-1.859533776293D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 24.611 -0.006 23.355 -0.005 -3.119 19.071 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018937886 -0.004234971 0.000992533 2 6 0.019100443 -0.004040602 0.001307836 3 1 0.000552584 0.001096582 0.001876267 4 1 -0.000315982 0.001131445 0.001912006 5 7 0.000024812 -0.010209522 0.026152664 6 1 0.000057721 -0.003155981 -0.010373697 7 6 -0.012402463 0.013225021 -0.029202473 8 1 -0.000209435 -0.013076510 0.002173562 9 1 0.013341467 0.003887343 0.001849590 10 1 -0.003278861 0.005863464 0.014265098 11 6 0.011790981 0.013070688 -0.029360803 12 1 -0.013787115 0.000852748 0.000743799 13 1 0.002566285 -0.012558246 0.004121201 14 1 0.001497450 0.008148540 0.013542416 ------------------------------------------------------------------- Cartesian Forces: Max 0.029360803 RMS 0.011207243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016096502 RMS 0.006673334 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 -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00057 0.00069 0.01965 0.02272 0.02316 Eigenvalues --- 0.02954 0.03568 0.03709 0.03722 0.03739 Eigenvalues --- 0.03929 0.06491 0.07345 0.09426 0.10879 Eigenvalues --- 0.11521 0.11649 0.12616 0.12835 0.12985 Eigenvalues --- 0.13263 0.18719 0.23132 0.25929 0.26342 Eigenvalues --- 0.27553 0.27579 0.27654 0.27695 0.27783 Eigenvalues --- 0.28858 0.29830 0.31676 0.35906 0.39472 Eigenvalues --- 0.45330 RFO step: Lambda=-1.22401280D-02 EMin= 5.70129812D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06210218 RMS(Int)= 0.00164826 Iteration 2 RMS(Cart)= 0.00159868 RMS(Int)= 0.00059501 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00059500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83670 0.01610 0.00000 0.05448 0.05295 2.88964 R2 2.08650 -0.00213 0.00000 -0.00716 -0.00716 2.07934 R3 2.83662 -0.00562 0.00000 -0.00771 -0.00689 2.82973 R4 2.91018 -0.01274 0.00000 -0.06465 -0.06465 2.84553 R5 2.08645 -0.00205 0.00000 -0.00654 -0.00654 2.07991 R6 2.83668 -0.00577 0.00000 -0.00855 -0.00780 2.82887 R7 2.91018 -0.01305 0.00000 -0.06580 -0.06580 2.84438 R8 1.88973 0.00665 0.00000 0.03454 0.03454 1.92427 R9 2.02201 0.01322 0.00000 0.04634 0.04634 2.06834 R10 2.02201 0.01376 0.00000 0.04768 0.04768 2.06969 R11 2.02201 0.01528 0.00000 0.05322 0.05322 2.07522 R12 2.02201 0.01353 0.00000 0.04627 0.04627 2.06828 R13 2.02201 0.01340 0.00000 0.04707 0.04707 2.06908 R14 2.02201 0.01554 0.00000 0.05414 0.05414 2.07614 A1 2.07829 -0.00372 0.00000 -0.02608 -0.02621 2.05209 A2 2.07829 0.00950 0.00000 0.03839 0.03814 2.11643 A3 2.07836 0.00572 0.00000 0.00823 0.00789 2.08625 A4 1.94991 -0.00249 0.00000 0.01529 0.01463 1.96453 A5 2.07836 -0.00455 0.00000 -0.03727 -0.03611 2.04225 A6 2.07827 -0.00384 0.00000 -0.02527 -0.02541 2.05286 A7 2.07827 0.00979 0.00000 0.04024 0.04004 2.11831 A8 2.07826 0.00574 0.00000 0.00862 0.00828 2.08655 A9 1.95006 -0.00263 0.00000 0.01279 0.01208 1.96214 A10 2.07826 -0.00455 0.00000 -0.03656 -0.03541 2.04285 A11 2.09436 -0.01408 0.00000 -0.07488 -0.07556 2.01880 A12 2.09442 -0.01398 0.00000 -0.07543 -0.07613 2.01829 A13 1.91063 0.00032 0.00000 0.02220 0.02177 1.93240 A14 1.91063 0.00242 0.00000 0.02693 0.02655 1.93719 A15 1.91063 0.00452 0.00000 0.03499 0.03461 1.94524 A16 1.91063 -0.00140 0.00000 -0.01678 -0.01718 1.89345 A17 1.91063 -0.00209 0.00000 -0.02715 -0.02757 1.88307 A18 1.91063 -0.00378 0.00000 -0.04019 -0.04052 1.87012 A19 1.91063 0.00291 0.00000 0.03160 0.03114 1.94177 A20 1.91063 0.00070 0.00000 0.02178 0.02137 1.93200 A21 1.91063 0.00368 0.00000 0.03218 0.03181 1.94244 A22 1.91063 -0.00173 0.00000 -0.01830 -0.01877 1.89187 A23 1.91063 -0.00347 0.00000 -0.03776 -0.03816 1.87247 A24 1.91063 -0.00210 0.00000 -0.02951 -0.02982 1.88081 D1 0.00012 -0.00010 0.00000 -0.00034 -0.00030 -0.00019 D2 -2.48787 -0.00460 0.00000 -0.05048 -0.05015 -2.53802 D3 2.48787 0.00440 0.00000 0.05043 0.05011 2.53798 D4 -0.00012 -0.00010 0.00000 0.00029 0.00027 0.00015 D5 0.01308 0.00095 0.00000 -0.01106 -0.01032 0.00275 D6 -2.47489 0.00400 0.00000 0.00600 0.00617 -2.46871 D7 3.13601 -0.00243 0.00000 -0.02562 -0.02669 3.10932 D8 -1.05278 -0.00234 0.00000 -0.01534 -0.01635 -1.06913 D9 1.04161 -0.00222 0.00000 -0.01844 -0.01952 1.02210 D10 -0.61478 0.00092 0.00000 0.00624 0.00650 -0.60828 D11 1.47962 0.00101 0.00000 0.01652 0.01684 1.49646 D12 -2.70917 0.00113 0.00000 0.01342 0.01367 -2.69550 D13 1.91783 0.00106 0.00000 -0.01035 -0.00960 1.90823 D14 -2.27096 0.00115 0.00000 -0.00007 0.00074 -2.27022 D15 -0.17656 0.00127 0.00000 -0.00317 -0.00243 -0.17899 D16 -0.01298 -0.00090 0.00000 0.01117 0.01044 -0.00254 D17 2.47499 -0.00422 0.00000 -0.00907 -0.00925 2.46574 D18 1.32091 0.00224 0.00000 0.01276 0.01383 1.33474 D19 -2.86788 0.00221 0.00000 0.02230 0.02338 -2.84450 D20 -0.77349 0.00184 0.00000 0.01099 0.01203 -0.76145 D21 -1.21165 -0.00110 0.00000 -0.01954 -0.01979 -1.23144 D22 0.88275 -0.00113 0.00000 -0.01001 -0.01024 0.87251 D23 2.97714 -0.00150 0.00000 -0.02131 -0.02159 2.95556 D24 2.53900 -0.00103 0.00000 -0.00089 -0.00170 2.53730 D25 -1.64979 -0.00106 0.00000 0.00864 0.00785 -1.64194 D26 0.44461 -0.00144 0.00000 -0.00266 -0.00350 0.44111 Item Value Threshold Converged? Maximum Force 0.016097 0.000450 NO RMS Force 0.006673 0.000300 NO Maximum Displacement 0.173779 0.001800 NO RMS Displacement 0.061869 0.001200 NO Predicted change in Energy=-6.521756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.663555 1.071199 -0.735760 2 6 0 -0.134422 1.071388 -0.734168 3 1 0 -2.171920 0.788408 -1.669750 4 1 0 0.376854 0.788585 -1.666923 5 7 0 -0.898770 2.357006 -0.671749 6 1 0 -0.897362 2.912338 -1.525268 7 6 0 0.647893 0.680078 0.490753 8 1 0 0.645037 -0.406634 0.621229 9 1 0 1.686997 1.018308 0.417298 10 1 0 0.224313 1.129988 1.398562 11 6 0 -2.446229 0.679273 0.489481 12 1 0 -3.523443 0.768305 0.317475 13 1 0 -2.226175 -0.354630 0.774869 14 1 0 -2.197866 1.323064 1.344394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529134 0.000000 3 H 1.100338 2.259821 0.000000 4 H 2.260576 1.100642 2.548776 0.000000 5 N 1.497429 1.496976 2.253312 2.253338 0.000000 6 H 2.144800 2.144064 2.481220 2.480729 1.018277 7 C 2.645770 1.505182 3.553991 2.177338 2.560403 8 H 3.058596 2.151560 3.822560 2.595402 3.419480 9 H 3.543803 2.155518 4.393161 2.472494 3.108750 10 H 2.850059 2.163484 3.908088 3.088207 2.655763 11 C 1.505789 2.644905 2.179319 3.554128 2.560834 12 H 2.158756 3.561358 2.403347 4.376135 3.223576 13 H 2.152099 2.947228 2.699193 3.747672 3.347787 14 H 2.162398 2.939653 3.061306 3.997859 2.611803 6 7 8 9 10 6 H 0.000000 7 C 3.381588 0.000000 8 H 4.242878 1.094520 0.000000 9 H 3.746975 1.095232 1.776999 0.000000 10 H 3.603291 1.098161 1.772699 1.764878 0.000000 11 C 3.383013 3.094122 3.279098 4.147736 2.856811 12 H 3.858610 4.175865 4.341540 5.217389 3.917300 13 H 4.210636 3.067834 2.875790 4.162418 2.932231 14 H 3.528747 3.039815 3.405425 4.005563 2.430466 11 12 13 14 11 C 0.000000 12 H 1.094487 0.000000 13 H 1.094910 1.775697 0.000000 14 H 1.098648 1.766204 1.771954 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 0.764932 0.364787 0.409913 2 6 0 -0.764202 0.363623 0.409540 3 1 0 1.273711 0.877151 1.240196 4 1 0 -1.275064 0.874987 1.239563 5 7 0 -0.000446 1.168561 -0.595293 6 1 0 -0.001839 2.175817 -0.445891 7 6 0 -1.546720 -0.813252 -0.108343 8 1 0 -1.543421 -1.630878 0.619291 9 1 0 -2.585952 -0.534235 -0.312497 10 1 0 -1.123622 -1.195237 -1.046976 11 6 0 1.547402 -0.812634 -0.108564 12 1 0 2.624629 -0.624734 -0.061894 13 1 0 1.327720 -1.711338 0.477012 14 1 0 1.298488 -1.026601 -1.157033 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3316099 4.5443155 3.3947269 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.3751527161 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\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\reactant mininmum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003880 -0.000145 -0.000068 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.247794016525E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001365711 -0.001219771 -0.001170255 2 6 0.001372676 -0.001176414 -0.001152568 3 1 -0.000019156 0.000633129 -0.000215641 4 1 0.000067888 0.000707490 -0.000228650 5 7 -0.000066542 0.000110237 0.001571308 6 1 0.000012329 -0.000036202 -0.000834291 7 6 0.000208421 0.000718248 -0.001073360 8 1 0.000182640 -0.000974816 0.000443431 9 1 0.000992487 0.000348284 0.000423710 10 1 0.000170006 0.000430490 0.001282408 11 6 -0.000309821 0.000774612 -0.001236262 12 1 -0.001042805 0.000196411 0.000370698 13 1 -0.000108427 -0.000964470 0.000569068 14 1 -0.000093984 0.000452772 0.001250405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571308 RMS 0.000787924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002771325 RMS 0.000742639 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 Update second derivatives using D2CorX and points 1 2 DE= -6.58D-03 DEPred=-6.52D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6872D-01 Trust test= 1.01D+00 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00069 0.01965 0.02272 0.02319 Eigenvalues --- 0.02953 0.03557 0.03708 0.03721 0.03739 Eigenvalues --- 0.03925 0.06485 0.07390 0.09422 0.10868 Eigenvalues --- 0.11595 0.11637 0.12612 0.12832 0.12980 Eigenvalues --- 0.13257 0.18362 0.23112 0.25952 0.26340 Eigenvalues --- 0.27372 0.27552 0.27578 0.27655 0.27717 Eigenvalues --- 0.28984 0.29828 0.31645 0.35763 0.39468 Eigenvalues --- 0.45382 RFO step: Lambda=-1.47558096D-04 EMin= 5.70092934D-04 Quartic linear search produced a step of 0.08681. Iteration 1 RMS(Cart)= 0.03724576 RMS(Int)= 0.00131038 Iteration 2 RMS(Cart)= 0.00137008 RMS(Int)= 0.00007374 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00007373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88964 0.00277 0.00460 0.00104 0.00545 2.89510 R2 2.07934 0.00003 -0.00062 0.00043 -0.00019 2.07914 R3 2.82973 0.00015 -0.00060 0.00195 0.00144 2.83117 R4 2.84553 0.00146 -0.00561 0.00561 -0.00001 2.84552 R5 2.07991 0.00004 -0.00057 0.00021 -0.00035 2.07956 R6 2.82887 0.00015 -0.00068 0.00263 0.00205 2.83092 R7 2.84438 0.00155 -0.00571 0.00630 0.00059 2.84497 R8 1.92427 0.00068 0.00300 0.00031 0.00330 1.92757 R9 2.06834 0.00102 0.00402 -0.00053 0.00349 2.07184 R10 2.06969 0.00102 0.00414 -0.00039 0.00375 2.07344 R11 2.07522 0.00117 0.00462 -0.00007 0.00455 2.07977 R12 2.06828 0.00098 0.00402 -0.00010 0.00391 2.07219 R13 2.06908 0.00104 0.00409 -0.00058 0.00351 2.07259 R14 2.07614 0.00122 0.00470 -0.00022 0.00448 2.08062 A1 2.05209 -0.00051 -0.00227 0.00073 -0.00161 2.05048 A2 2.11643 0.00132 0.00331 0.00518 0.00846 2.12489 A3 2.08625 0.00009 0.00069 -0.00580 -0.00517 2.08108 A4 1.96453 -0.00032 0.00127 0.00085 0.00198 1.96651 A5 2.04225 -0.00006 -0.00313 -0.00251 -0.00553 2.03672 A6 2.05286 -0.00057 -0.00221 0.00072 -0.00156 2.05130 A7 2.11831 0.00142 0.00348 0.00507 0.00851 2.12682 A8 2.08655 0.00008 0.00072 -0.00656 -0.00589 2.08066 A9 1.96214 -0.00032 0.00105 0.00155 0.00245 1.96459 A10 2.04285 -0.00008 -0.00307 -0.00263 -0.00558 2.03727 A11 2.01880 -0.00140 -0.00656 0.00151 -0.00510 2.01370 A12 2.01829 -0.00136 -0.00661 0.00146 -0.00520 2.01309 A13 1.93240 0.00035 0.00189 0.00197 0.00381 1.93621 A14 1.93719 0.00035 0.00230 0.00032 0.00259 1.93977 A15 1.94524 0.00071 0.00300 0.00066 0.00363 1.94887 A16 1.89345 -0.00034 -0.00149 0.00106 -0.00047 1.89298 A17 1.88307 -0.00045 -0.00239 -0.00105 -0.00348 1.87959 A18 1.87012 -0.00070 -0.00352 -0.00315 -0.00669 1.86343 A19 1.94177 0.00043 0.00270 -0.00006 0.00260 1.94437 A20 1.93200 0.00042 0.00185 0.00036 0.00218 1.93418 A21 1.94244 0.00056 0.00276 0.00224 0.00497 1.94741 A22 1.89187 -0.00040 -0.00163 0.00210 0.00043 1.89229 A23 1.87247 -0.00061 -0.00331 -0.00396 -0.00730 1.86517 A24 1.88081 -0.00048 -0.00259 -0.00082 -0.00344 1.87737 D1 -0.00019 -0.00002 -0.00003 0.00105 0.00102 0.00084 D2 -2.53802 -0.00084 -0.00435 -0.01276 -0.01708 -2.55510 D3 2.53798 0.00076 0.00435 0.01353 0.01785 2.55583 D4 0.00015 -0.00006 0.00002 -0.00028 -0.00025 -0.00010 D5 0.00275 0.00024 -0.00090 -0.00281 -0.00362 -0.00087 D6 -2.46871 0.00080 0.00054 0.00839 0.00891 -2.45981 D7 3.10932 -0.00043 -0.00232 -0.09035 -0.09280 3.01652 D8 -1.06913 -0.00037 -0.00142 -0.08749 -0.08903 -1.15816 D9 1.02210 -0.00032 -0.00169 -0.08680 -0.08863 0.93347 D10 -0.60828 0.00022 0.00056 -0.07856 -0.07797 -0.68625 D11 1.49646 0.00028 0.00146 -0.07570 -0.07420 1.42225 D12 -2.69550 0.00033 0.00119 -0.07502 -0.07380 -2.76930 D13 1.90823 -0.00016 -0.00083 -0.09139 -0.09213 1.81610 D14 -2.27022 -0.00010 0.00006 -0.08853 -0.08837 -2.35859 D15 -0.17899 -0.00005 -0.00021 -0.08785 -0.08796 -0.26695 D16 -0.00254 -0.00024 0.00091 0.00288 0.00370 0.00116 D17 2.46574 -0.00085 -0.00080 -0.00825 -0.00903 2.45671 D18 1.33474 0.00032 0.00120 0.00127 0.00260 1.33734 D19 -2.84450 0.00036 0.00203 0.00414 0.00631 -2.83819 D20 -0.76145 0.00018 0.00104 0.00082 0.00200 -0.75946 D21 -1.23144 -0.00035 -0.00172 -0.01155 -0.01330 -1.24473 D22 0.87251 -0.00031 -0.00089 -0.00867 -0.00959 0.86292 D23 2.95556 -0.00048 -0.00187 -0.01199 -0.01390 2.94165 D24 2.53730 0.00007 -0.00015 0.00173 0.00148 2.53878 D25 -1.64194 0.00011 0.00068 0.00460 0.00519 -1.63675 D26 0.44111 -0.00006 -0.00030 0.00128 0.00088 0.44198 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.155153 0.001800 NO RMS Displacement 0.037240 0.001200 NO Predicted change in Energy=-1.191681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664024 1.055898 -0.736945 2 6 0 -0.132037 1.064666 -0.732092 3 1 0 -2.167218 0.775897 -1.674449 4 1 0 0.381160 0.791329 -1.666391 5 7 0 -0.905461 2.346159 -0.670677 6 1 0 -0.905313 2.897732 -1.528709 7 6 0 0.660842 0.693000 0.492538 8 1 0 0.672183 -0.393750 0.637003 9 1 0 1.697485 1.043924 0.414355 10 1 0 0.239743 1.146985 1.402387 11 6 0 -2.458031 0.674498 0.484315 12 1 0 -3.530523 0.846782 0.334254 13 1 0 -2.308278 -0.383399 0.731947 14 1 0 -2.159174 1.266954 1.362906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532020 0.000000 3 H 1.100235 2.261279 0.000000 4 H 2.262001 1.100455 2.548437 0.000000 5 N 1.498193 1.498058 2.250624 2.250408 0.000000 6 H 2.143569 2.143055 2.473020 2.472024 1.020026 7 C 2.654868 1.505494 3.563794 2.179189 2.557207 8 H 3.073609 2.155961 3.843576 2.606671 3.421416 9 H 3.553221 2.159148 4.401234 2.475079 3.106193 10 H 2.865200 2.168179 3.924040 3.092554 2.654638 11 C 1.505785 2.653701 2.180623 3.563734 2.557133 12 H 2.162178 3.568511 2.428686 4.393965 3.185744 13 H 2.155059 2.996052 2.674809 3.790130 3.374275 14 H 2.167739 2.922194 3.076805 3.981979 2.621438 6 7 8 9 10 6 H 0.000000 7 C 3.376259 0.000000 8 H 4.244132 1.096369 0.000000 9 H 3.739874 1.097218 1.779809 0.000000 10 H 3.601054 1.100569 1.773888 1.764041 0.000000 11 C 3.377273 3.118939 3.310998 4.172491 2.888613 12 H 3.816904 4.197171 4.392416 5.232337 3.930132 13 H 4.224298 3.167274 2.981991 4.264299 3.046962 14 H 3.548667 3.006569 3.361763 3.977852 2.402239 11 12 13 14 11 C 0.000000 12 H 1.096558 0.000000 13 H 1.096765 1.779153 0.000000 14 H 1.101018 1.765012 1.773135 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 0.766496 0.362209 0.412453 2 6 0 -0.765524 0.361384 0.412268 3 1 0 1.273869 0.886210 1.236172 4 1 0 -1.274568 0.885405 1.235236 5 7 0 0.000048 1.158224 -0.599229 6 1 0 -0.001101 2.167509 -0.451594 7 6 0 -1.559446 -0.807692 -0.106827 8 1 0 -1.564668 -1.630420 0.617821 9 1 0 -2.597957 -0.520232 -0.313585 10 1 0 -1.143514 -1.194803 -1.049376 11 6 0 1.559493 -0.807689 -0.107049 12 1 0 2.631333 -0.579331 -0.145130 13 1 0 1.415412 -1.689525 0.528954 14 1 0 1.254739 -1.081657 -1.128962 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3860738 4.4871037 3.3786477 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.2501521034 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\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\reactant mininmum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002600 -0.001466 -0.000345 Ang= 0.34 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) = 0.246376875447E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202471 -0.000050975 0.000059239 2 6 0.000204398 -0.000041604 0.000104858 3 1 -0.000025375 0.000031298 -0.000040903 4 1 0.000019667 0.000047642 -0.000050469 5 7 -0.000004935 -0.000035256 -0.000070005 6 1 -0.000003267 0.000000872 0.000045180 7 6 0.000139107 0.000067545 0.000012334 8 1 0.000065717 0.000051493 -0.000002945 9 1 -0.000055375 -0.000026335 0.000010096 10 1 0.000132285 0.000011342 -0.000028822 11 6 -0.000132201 -0.000062344 0.000021965 12 1 0.000081501 0.000032529 -0.000016157 13 1 -0.000216033 0.000013943 0.000021531 14 1 -0.000003018 -0.000040151 -0.000065902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216033 RMS 0.000077888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000510920 RMS 0.000137300 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= -1.42D-04 DEPred=-1.19D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 8.4853D-01 7.7926D-01 Trust test= 1.19D+00 RLast= 2.60D-01 DXMaxT set to 7.79D-01 ITU= 1 1 0 Eigenvalues --- 0.00048 0.00068 0.01963 0.02271 0.02357 Eigenvalues --- 0.02952 0.03424 0.03709 0.03721 0.03747 Eigenvalues --- 0.03880 0.06481 0.07470 0.09323 0.10863 Eigenvalues --- 0.11628 0.11633 0.12613 0.12885 0.12981 Eigenvalues --- 0.13241 0.17936 0.23107 0.25954 0.26340 Eigenvalues --- 0.27238 0.27560 0.27589 0.27655 0.27720 Eigenvalues --- 0.29361 0.29828 0.31619 0.36243 0.39467 Eigenvalues --- 0.45194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.79547118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31461 -0.31461 Iteration 1 RMS(Cart)= 0.03666867 RMS(Int)= 0.00135436 Iteration 2 RMS(Cart)= 0.00140530 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89510 0.00051 0.00172 -0.00019 0.00150 2.89660 R2 2.07914 0.00004 -0.00006 0.00064 0.00058 2.07972 R3 2.83117 0.00000 0.00045 -0.00071 -0.00025 2.83093 R4 2.84552 0.00013 0.00000 -0.00078 -0.00079 2.84474 R5 2.07956 0.00004 -0.00011 0.00047 0.00036 2.07992 R6 2.83092 -0.00004 0.00064 -0.00051 0.00014 2.83106 R7 2.84497 0.00012 0.00019 -0.00064 -0.00046 2.84451 R8 1.92757 -0.00004 0.00104 -0.00087 0.00017 1.92774 R9 2.07184 -0.00005 0.00110 -0.00076 0.00034 2.07218 R10 2.07344 -0.00006 0.00118 -0.00086 0.00032 2.07376 R11 2.07977 -0.00007 0.00143 -0.00101 0.00042 2.08020 R12 2.07219 -0.00007 0.00123 -0.00033 0.00090 2.07309 R13 2.07259 -0.00004 0.00110 -0.00111 -0.00001 2.07258 R14 2.08062 -0.00008 0.00141 -0.00133 0.00008 2.08070 A1 2.05048 -0.00010 -0.00051 -0.00100 -0.00153 2.04895 A2 2.12489 0.00036 0.00266 0.00211 0.00476 2.12966 A3 2.08108 0.00001 -0.00163 0.00053 -0.00111 2.07997 A4 1.96651 -0.00019 0.00062 -0.00186 -0.00127 1.96524 A5 2.03672 0.00010 -0.00174 0.00156 -0.00017 2.03654 A6 2.05130 -0.00016 -0.00049 -0.00141 -0.00193 2.04938 A7 2.12682 0.00039 0.00268 0.00145 0.00412 2.13093 A8 2.08066 0.00000 -0.00185 0.00045 -0.00141 2.07924 A9 1.96459 -0.00015 0.00077 -0.00094 -0.00021 1.96438 A10 2.03727 0.00007 -0.00176 0.00133 -0.00042 2.03685 A11 2.01370 -0.00026 -0.00161 0.00156 -0.00004 2.01366 A12 2.01309 -0.00023 -0.00164 0.00185 0.00022 2.01330 A13 1.93621 0.00005 0.00120 -0.00034 0.00085 1.93707 A14 1.93977 -0.00004 0.00081 -0.00053 0.00029 1.94006 A15 1.94887 0.00011 0.00114 -0.00035 0.00080 1.94967 A16 1.89298 -0.00004 -0.00015 -0.00032 -0.00047 1.89251 A17 1.87959 -0.00002 -0.00110 0.00058 -0.00052 1.87906 A18 1.86343 -0.00007 -0.00210 0.00103 -0.00107 1.86236 A19 1.94437 -0.00012 0.00082 -0.00249 -0.00168 1.94270 A20 1.93418 0.00024 0.00068 0.00025 0.00093 1.93510 A21 1.94741 -0.00003 0.00156 0.00031 0.00187 1.94928 A22 1.89229 -0.00009 0.00013 0.00016 0.00030 1.89259 A23 1.86517 0.00003 -0.00230 -0.00008 -0.00237 1.86280 A24 1.87737 -0.00004 -0.00108 0.00198 0.00089 1.87826 D1 0.00084 -0.00002 0.00032 -0.00005 0.00027 0.00110 D2 -2.55510 -0.00012 -0.00537 0.00202 -0.00335 -2.55845 D3 2.55583 0.00005 0.00562 -0.00212 0.00349 2.55933 D4 -0.00010 -0.00004 -0.00008 -0.00005 -0.00013 -0.00023 D5 -0.00087 0.00009 -0.00114 0.00307 0.00195 0.00108 D6 -2.45981 0.00027 0.00280 0.00343 0.00622 -2.45358 D7 3.01652 -0.00008 -0.02919 -0.06274 -0.09195 2.92457 D8 -1.15816 -0.00011 -0.02801 -0.06405 -0.09208 -1.25024 D9 0.93347 -0.00002 -0.02788 -0.06117 -0.08907 0.84440 D10 -0.68625 0.00001 -0.02453 -0.06454 -0.08907 -0.77532 D11 1.42225 -0.00002 -0.02335 -0.06585 -0.08919 1.33306 D12 -2.76930 0.00008 -0.02322 -0.06297 -0.08619 -2.85549 D13 1.81610 -0.00009 -0.02899 -0.06407 -0.09304 1.72306 D14 -2.35859 -0.00012 -0.02780 -0.06538 -0.09317 -2.45175 D15 -0.26695 -0.00003 -0.02767 -0.06250 -0.09016 -0.35712 D16 0.00116 -0.00009 0.00116 -0.00313 -0.00198 -0.00082 D17 2.45671 -0.00027 -0.00284 -0.00224 -0.00507 2.45164 D18 1.33734 0.00005 0.00082 -0.01094 -0.01010 1.32724 D19 -2.83819 0.00001 0.00198 -0.01193 -0.00992 -2.84812 D20 -0.75946 -0.00003 0.00063 -0.01120 -0.01056 -0.77002 D21 -1.24473 -0.00004 -0.00418 -0.00876 -0.01295 -1.25768 D22 0.86292 -0.00008 -0.00302 -0.00975 -0.01277 0.85015 D23 2.94165 -0.00011 -0.00437 -0.00903 -0.01341 2.92825 D24 2.53878 0.00008 0.00047 -0.01006 -0.00960 2.52918 D25 -1.63675 0.00004 0.00163 -0.01105 -0.00942 -1.64618 D26 0.44198 0.00000 0.00028 -0.01032 -0.01006 0.43193 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.143013 0.001800 NO RMS Displacement 0.036657 0.001200 NO Predicted change in Energy=-2.286101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662926 1.044976 -0.737000 2 6 0 -0.130254 1.064188 -0.728820 3 1 0 -2.160775 0.758136 -1.675649 4 1 0 0.385069 0.791116 -1.662252 5 7 0 -0.913090 2.340357 -0.674366 6 1 0 -0.915075 2.888643 -1.534607 7 6 0 0.667498 0.707197 0.496713 8 1 0 0.679732 -0.377791 0.655045 9 1 0 1.704060 1.056968 0.410338 10 1 0 0.251098 1.172356 1.403346 11 6 0 -2.462944 0.667353 0.480995 12 1 0 -3.523129 0.919891 0.355633 13 1 0 -2.383957 -0.407840 0.682505 14 1 0 -2.113955 1.201126 1.378562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532815 0.000000 3 H 1.100542 2.261232 0.000000 4 H 2.261597 1.100646 2.546093 0.000000 5 N 1.498062 1.498134 2.250046 2.249730 0.000000 6 H 2.143495 2.143333 2.471988 2.471090 1.020117 7 C 2.658386 1.505251 3.566634 2.178977 2.556736 8 H 3.074102 2.156493 3.845900 2.612095 3.419466 9 H 3.557123 2.159268 4.401998 2.471041 3.110168 10 H 2.874160 2.168701 3.933055 3.092117 2.652630 11 C 1.505370 2.657550 2.179601 3.566511 2.556530 12 H 2.160983 3.564893 2.451179 4.400279 3.144983 13 H 2.155355 3.039389 2.640113 3.821373 3.399579 14 H 2.168735 2.897392 3.086525 3.957244 2.637126 6 7 8 9 10 6 H 0.000000 7 C 3.374834 0.000000 8 H 4.243534 1.096548 0.000000 9 H 3.741352 1.097388 1.779793 0.000000 10 H 3.596828 1.100794 1.773877 1.763655 0.000000 11 C 3.375305 3.130735 3.316479 4.185775 2.910633 12 H 3.775042 4.198393 4.408818 5.229272 3.925078 13 H 4.235565 3.254107 3.063960 4.351049 3.155971 14 H 3.573735 2.959410 3.289551 3.941507 2.365358 11 12 13 14 11 C 0.000000 12 H 1.097034 0.000000 13 H 1.096761 1.779727 0.000000 14 H 1.101060 1.763873 1.773745 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 0.766744 0.360006 0.412753 2 6 0 -0.766071 0.359568 0.412724 3 1 0 1.272985 0.885775 1.236452 4 1 0 -1.273108 0.885889 1.235719 5 7 0 0.000200 1.155147 -0.599348 6 1 0 -0.000389 2.164685 -0.452818 7 6 0 -1.565471 -0.805224 -0.106889 8 1 0 -1.564727 -1.633698 0.611476 9 1 0 -2.605939 -0.515997 -0.301915 10 1 0 -1.159651 -1.186253 -1.056560 11 6 0 1.565264 -0.805473 -0.107018 12 1 0 2.622781 -0.540925 -0.230127 13 1 0 1.498917 -1.660546 0.576600 14 1 0 1.204941 -1.138219 -1.092808 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4129210 4.4624102 3.3709211 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.2097942447 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\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\reactant mininmum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001353 -0.001695 -0.000556 Ang= 0.26 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) = 0.246077793849E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156532 0.000122445 0.000032451 2 6 -0.000161833 0.000147703 0.000018021 3 1 -0.000010812 -0.000037744 0.000012645 4 1 -0.000002256 -0.000064172 0.000012815 5 7 0.000014708 0.000031865 -0.000136731 6 1 -0.000003389 -0.000019586 0.000094986 7 6 0.000087735 -0.000068697 0.000250656 8 1 0.000012474 0.000124407 -0.000064255 9 1 -0.000136408 -0.000049819 -0.000042141 10 1 0.000064734 -0.000028711 -0.000155698 11 6 -0.000039346 -0.000192892 0.000282310 12 1 0.000150423 -0.000015506 -0.000090220 13 1 -0.000132555 0.000113775 -0.000006608 14 1 -0.000000009 -0.000063066 -0.000208230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282310 RMS 0.000108967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200322 RMS 0.000068671 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 2 3 4 DE= -2.99D-05 DEPred=-2.29D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 1.3105D+00 8.2117D-01 Trust test= 1.31D+00 RLast= 2.74D-01 DXMaxT set to 8.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00033 0.00068 0.01957 0.02271 0.02389 Eigenvalues --- 0.02952 0.03505 0.03709 0.03721 0.03759 Eigenvalues --- 0.03845 0.06480 0.07530 0.09263 0.10868 Eigenvalues --- 0.11632 0.11749 0.12539 0.12746 0.12979 Eigenvalues --- 0.13254 0.18257 0.23102 0.25957 0.26340 Eigenvalues --- 0.27498 0.27571 0.27643 0.27682 0.27853 Eigenvalues --- 0.29818 0.30127 0.31341 0.36460 0.39468 Eigenvalues --- 0.46459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.47221700D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75972 -0.93446 0.17474 Iteration 1 RMS(Cart)= 0.02312925 RMS(Int)= 0.00051731 Iteration 2 RMS(Cart)= 0.00053559 RMS(Int)= 0.00000620 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89660 -0.00010 0.00019 -0.00064 -0.00044 2.89616 R2 2.07972 0.00000 0.00047 -0.00016 0.00031 2.08003 R3 2.83093 0.00002 -0.00044 0.00036 -0.00009 2.83084 R4 2.84474 0.00003 -0.00060 0.00075 0.00016 2.84489 R5 2.07992 0.00000 0.00034 -0.00021 0.00013 2.08004 R6 2.83106 -0.00003 -0.00025 0.00009 -0.00016 2.83090 R7 2.84451 0.00001 -0.00045 0.00085 0.00039 2.84491 R8 1.92774 -0.00009 -0.00045 0.00010 -0.00035 1.92739 R9 2.07218 -0.00013 -0.00035 -0.00005 -0.00040 2.07178 R10 2.07376 -0.00014 -0.00041 -0.00008 -0.00049 2.07327 R11 2.08020 -0.00016 -0.00047 -0.00007 -0.00054 2.07966 R12 2.07309 -0.00014 0.00000 0.00011 0.00011 2.07321 R13 2.07258 -0.00012 -0.00062 -0.00015 -0.00077 2.07181 R14 2.08070 -0.00020 -0.00072 -0.00027 -0.00099 2.07971 A1 2.04895 -0.00001 -0.00088 0.00049 -0.00037 2.04858 A2 2.12966 0.00007 0.00214 0.00002 0.00217 2.13182 A3 2.07997 0.00001 0.00006 -0.00007 0.00000 2.07997 A4 1.96524 -0.00007 -0.00131 -0.00016 -0.00145 1.96379 A5 2.03654 0.00004 0.00083 -0.00033 0.00050 2.03704 A6 2.04938 -0.00003 -0.00119 0.00043 -0.00075 2.04863 A7 2.13093 0.00005 0.00164 -0.00061 0.00104 2.13197 A8 2.07924 0.00001 -0.00004 0.00065 0.00062 2.07986 A9 1.96438 -0.00004 -0.00058 -0.00003 -0.00059 1.96379 A10 2.03685 0.00001 0.00066 -0.00055 0.00010 2.03695 A11 2.01366 -0.00001 0.00086 -0.00074 0.00012 2.01378 A12 2.01330 0.00000 0.00107 -0.00062 0.00046 2.01376 A13 1.93707 -0.00002 -0.00002 -0.00027 -0.00029 1.93678 A14 1.94006 -0.00007 -0.00023 -0.00016 -0.00039 1.93967 A15 1.94967 -0.00001 -0.00003 -0.00024 -0.00027 1.94940 A16 1.89251 0.00002 -0.00027 0.00013 -0.00015 1.89237 A17 1.87906 0.00005 0.00021 0.00051 0.00072 1.87978 A18 1.86236 0.00004 0.00036 0.00008 0.00043 1.86279 A19 1.94270 -0.00017 -0.00173 -0.00110 -0.00282 1.93987 A20 1.93510 0.00017 0.00032 0.00110 0.00142 1.93653 A21 1.94928 -0.00011 0.00055 -0.00042 0.00013 1.94941 A22 1.89259 -0.00002 0.00015 -0.00030 -0.00015 1.89244 A23 1.86280 0.00011 -0.00053 0.00049 -0.00004 1.86275 A24 1.87826 0.00002 0.00128 0.00025 0.00153 1.87980 D1 0.00110 -0.00002 0.00003 -0.00096 -0.00093 0.00017 D2 -2.55845 0.00002 0.00044 -0.00056 -0.00012 -2.55857 D3 2.55933 -0.00006 -0.00047 -0.00031 -0.00078 2.55855 D4 -0.00023 -0.00002 -0.00005 0.00009 0.00003 -0.00020 D5 0.00108 0.00000 0.00211 -0.00121 0.00089 0.00197 D6 -2.45358 0.00006 0.00317 -0.00033 0.00285 -2.45074 D7 2.92457 0.00000 -0.05364 -0.00280 -0.05644 2.86813 D8 -1.25024 -0.00003 -0.05440 -0.00318 -0.05757 -1.30781 D9 0.84440 0.00004 -0.05218 -0.00240 -0.05457 0.78983 D10 -0.77532 -0.00002 -0.05404 -0.00199 -0.05604 -0.83135 D11 1.33306 -0.00005 -0.05480 -0.00237 -0.05717 1.27589 D12 -2.85549 0.00002 -0.05258 -0.00159 -0.05417 -2.90966 D13 1.72306 -0.00004 -0.05459 -0.00278 -0.05737 1.66568 D14 -2.45175 -0.00007 -0.05534 -0.00316 -0.05851 -2.51026 D15 -0.35712 0.00000 -0.05313 -0.00237 -0.05551 -0.41262 D16 -0.00082 -0.00001 -0.00215 0.00107 -0.00108 -0.00190 D17 2.45164 -0.00005 -0.00227 0.00115 -0.00113 2.45051 D18 1.32724 -0.00002 -0.00813 -0.00714 -0.01528 1.31196 D19 -2.84812 -0.00005 -0.00864 -0.00727 -0.01592 -2.86404 D20 -0.77002 -0.00005 -0.00837 -0.00743 -0.01581 -0.78583 D21 -1.25768 0.00003 -0.00751 -0.00691 -0.01442 -1.27210 D22 0.85015 -0.00001 -0.00803 -0.00704 -0.01506 0.83508 D23 2.92825 -0.00001 -0.00776 -0.00720 -0.01496 2.91329 D24 2.52918 0.00004 -0.00755 -0.00727 -0.01481 2.51436 D25 -1.64618 0.00001 -0.00807 -0.00740 -0.01546 -1.66163 D26 0.43193 0.00001 -0.00780 -0.00756 -0.01535 0.41657 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.085978 0.001800 NO RMS Displacement 0.023123 0.001200 NO Predicted change in Energy=-4.782610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661533 1.038925 -0.737156 2 6 0 -0.129224 1.065867 -0.726986 3 1 0 -2.156376 0.746997 -1.676019 4 1 0 0.388036 0.791901 -1.659162 5 7 0 -0.918385 2.338205 -0.676741 6 1 0 -0.922269 2.884522 -1.538010 7 6 0 0.670092 0.716512 0.499984 8 1 0 0.674961 -0.366581 0.669816 9 1 0 1.708653 1.057416 0.405847 10 1 0 0.260192 1.194911 1.402333 11 6 0 -2.464091 0.661133 0.479215 12 1 0 -3.513583 0.961518 0.369900 13 1 0 -2.429455 -0.421093 0.651214 14 1 0 -2.085665 1.156443 1.386209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532580 0.000000 3 H 1.100707 2.260904 0.000000 4 H 2.260940 1.100712 2.544864 0.000000 5 N 1.498015 1.498047 2.250138 2.250099 0.000000 6 H 2.143387 2.143406 2.472060 2.471971 1.019932 7 C 2.659124 1.505460 3.567189 2.178795 2.556918 8 H 3.068260 2.156311 3.841805 2.616973 3.415821 9 H 3.558785 2.158975 4.401020 2.465520 3.116688 10 H 2.880065 2.168478 3.939122 3.090553 2.649285 11 C 1.505452 2.659011 2.178783 3.567126 2.556954 12 H 2.159086 3.559204 2.464511 4.400965 3.118618 13 H 2.156137 3.066194 2.618209 3.840241 3.414751 14 H 2.168496 2.881225 3.090289 3.940352 2.648559 6 7 8 9 10 6 H 0.000000 7 C 3.374804 0.000000 8 H 4.242088 1.096338 0.000000 9 H 3.746818 1.097127 1.779316 0.000000 10 H 3.591464 1.100509 1.773942 1.763499 0.000000 11 C 3.374889 3.134741 3.308500 4.192162 2.925540 12 H 3.748730 4.192861 4.404281 5.223240 3.919409 13 H 4.241627 3.305179 3.104950 4.401151 3.226430 14 H 3.590377 2.927991 3.233245 3.920174 2.346227 11 12 13 14 11 C 0.000000 12 H 1.097093 0.000000 13 H 1.096355 1.779349 0.000000 14 H 1.100535 1.763471 1.773986 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 0.766341 0.358993 0.412712 2 6 0 -0.766239 0.358908 0.412805 3 1 0 1.272480 0.884412 1.236917 4 1 0 -1.272384 0.884403 1.236964 5 7 0 -0.000023 1.154628 -0.599069 6 1 0 -0.000075 2.163984 -0.452575 7 6 0 -1.567380 -0.804782 -0.107202 8 1 0 -1.554246 -1.639145 0.603869 9 1 0 -2.611153 -0.518029 -0.286082 10 1 0 -1.171988 -1.175183 -1.065110 11 6 0 1.567361 -0.804810 -0.107207 12 1 0 2.612085 -0.519420 -0.282468 13 1 0 1.550704 -1.640445 0.602322 14 1 0 1.174237 -1.172822 -1.066998 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4209432 4.4546333 3.3682255 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.2006631731 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\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\reactant mininmum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000523 -0.001207 -0.000500 Ang= 0.16 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) = 0.246020932090E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038368 -0.000002334 0.000035866 2 6 -0.000030002 0.000019379 0.000038206 3 1 0.000002891 0.000000262 -0.000000687 4 1 -0.000004827 -0.000008837 0.000003884 5 7 0.000001183 -0.000008677 -0.000032090 6 1 -0.000000560 0.000010178 0.000011718 7 6 -0.000020329 -0.000003370 -0.000009961 8 1 -0.000005126 0.000010441 -0.000008108 9 1 -0.000011948 -0.000006172 -0.000003932 10 1 0.000006348 -0.000001812 -0.000012331 11 6 0.000027598 -0.000007651 0.000003916 12 1 0.000006933 -0.000005240 -0.000010600 13 1 -0.000007919 0.000012031 0.000004490 14 1 -0.000002610 -0.000008197 -0.000020370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038368 RMS 0.000015298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000059136 RMS 0.000012805 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 3 4 5 DE= -5.69D-06 DEPred=-4.78D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.3810D+00 5.2603D-01 Trust test= 1.19D+00 RLast= 1.75D-01 DXMaxT set to 8.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00031 0.00070 0.01953 0.02272 0.02380 Eigenvalues --- 0.02951 0.03529 0.03709 0.03720 0.03755 Eigenvalues --- 0.03828 0.06480 0.07479 0.09232 0.10866 Eigenvalues --- 0.11633 0.11752 0.12282 0.12659 0.12978 Eigenvalues --- 0.13253 0.18348 0.23097 0.25952 0.26340 Eigenvalues --- 0.27515 0.27572 0.27644 0.27690 0.27816 Eigenvalues --- 0.29744 0.29832 0.31339 0.36327 0.39467 Eigenvalues --- 0.46421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.85424634D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05825 -0.09974 0.03689 0.00460 Iteration 1 RMS(Cart)= 0.00134863 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89616 -0.00006 -0.00011 -0.00004 -0.00016 2.89600 R2 2.08003 0.00000 -0.00001 0.00002 0.00001 2.08005 R3 2.83084 0.00000 0.00000 0.00001 0.00001 2.83085 R4 2.84489 -0.00003 0.00004 -0.00010 -0.00006 2.84483 R5 2.08004 0.00000 -0.00001 0.00001 0.00001 2.08005 R6 2.83090 -0.00001 -0.00002 -0.00002 -0.00004 2.83086 R7 2.84491 -0.00004 0.00004 -0.00014 -0.00010 2.84481 R8 1.92739 0.00000 -0.00004 0.00000 -0.00004 1.92735 R9 2.07178 -0.00001 -0.00005 0.00003 -0.00002 2.07176 R10 2.07327 -0.00001 -0.00006 0.00000 -0.00006 2.07321 R11 2.07966 -0.00001 -0.00007 0.00004 -0.00003 2.07963 R12 2.07321 -0.00001 -0.00005 0.00004 -0.00001 2.07320 R13 2.07181 -0.00001 -0.00006 0.00001 -0.00005 2.07176 R14 2.07971 -0.00002 -0.00008 0.00000 -0.00008 2.07963 A1 2.04858 0.00000 0.00005 -0.00005 0.00000 2.04858 A2 2.13182 -0.00001 -0.00011 0.00007 -0.00004 2.13178 A3 2.07997 -0.00001 0.00007 -0.00012 -0.00005 2.07992 A4 1.96379 0.00000 -0.00004 0.00007 0.00003 1.96382 A5 2.03704 0.00000 0.00006 -0.00003 0.00004 2.03708 A6 2.04863 0.00000 0.00004 -0.00007 -0.00003 2.04860 A7 2.13197 -0.00001 -0.00015 -0.00004 -0.00018 2.13178 A8 2.07986 0.00000 0.00012 -0.00006 0.00006 2.07992 A9 1.96379 0.00000 -0.00004 0.00005 0.00001 1.96380 A10 2.03695 0.00000 0.00005 0.00008 0.00013 2.03708 A11 2.01378 0.00002 0.00003 0.00012 0.00015 2.01393 A12 2.01376 0.00002 0.00004 0.00012 0.00016 2.01392 A13 1.93678 -0.00001 -0.00007 -0.00001 -0.00008 1.93669 A14 1.93967 0.00000 -0.00005 0.00011 0.00006 1.93973 A15 1.94940 0.00000 -0.00007 0.00001 -0.00005 1.94935 A16 1.89237 0.00001 0.00001 -0.00004 -0.00003 1.89234 A17 1.87978 0.00001 0.00008 -0.00004 0.00004 1.87982 A18 1.86279 0.00000 0.00010 -0.00003 0.00007 1.86286 A19 1.93987 -0.00001 -0.00011 0.00001 -0.00010 1.93977 A20 1.93653 0.00002 0.00003 0.00014 0.00017 1.93670 A21 1.94941 -0.00001 -0.00009 0.00003 -0.00006 1.94935 A22 1.89244 0.00000 -0.00002 -0.00010 -0.00012 1.89232 A23 1.86275 0.00001 0.00013 0.00000 0.00013 1.86289 A24 1.87980 0.00000 0.00007 -0.00010 -0.00003 1.87977 D1 0.00017 0.00000 -0.00007 -0.00009 -0.00016 0.00001 D2 -2.55857 0.00001 0.00021 0.00000 0.00021 -2.55836 D3 2.55855 -0.00001 -0.00027 0.00010 -0.00017 2.55837 D4 -0.00020 0.00000 0.00001 0.00019 0.00020 0.00000 D5 0.00197 0.00000 -0.00001 0.00009 0.00007 0.00204 D6 -2.45074 0.00000 -0.00013 0.00017 0.00004 -2.45070 D7 2.86813 0.00001 0.00095 0.00037 0.00133 2.86946 D8 -1.30781 0.00000 0.00088 0.00035 0.00123 -1.30659 D9 0.78983 0.00001 0.00092 0.00034 0.00127 0.79109 D10 -0.83135 0.00000 0.00079 0.00052 0.00131 -0.83004 D11 1.27589 0.00000 0.00071 0.00050 0.00121 1.27709 D12 -2.90966 0.00000 0.00076 0.00049 0.00125 -2.90841 D13 1.66568 0.00000 0.00094 0.00037 0.00131 1.66699 D14 -2.51026 -0.00001 0.00086 0.00034 0.00121 -2.50905 D15 -0.41262 0.00000 0.00091 0.00034 0.00125 -0.41138 D16 -0.00190 0.00000 0.00000 -0.00014 -0.00014 -0.00204 D17 2.45051 0.00001 0.00019 -0.00002 0.00017 2.45068 D18 1.31196 -0.00001 -0.00048 -0.00270 -0.00318 1.30878 D19 -2.86404 -0.00001 -0.00054 -0.00269 -0.00323 -2.86727 D20 -0.78583 -0.00001 -0.00049 -0.00264 -0.00313 -0.78896 D21 -1.27210 0.00000 -0.00024 -0.00257 -0.00281 -1.27492 D22 0.83508 0.00000 -0.00030 -0.00256 -0.00287 0.83222 D23 2.91329 0.00000 -0.00025 -0.00252 -0.00277 2.91052 D24 2.51436 0.00000 -0.00047 -0.00265 -0.00312 2.51125 D25 -1.66163 0.00000 -0.00053 -0.00264 -0.00317 -1.66480 D26 0.41657 0.00000 -0.00048 -0.00259 -0.00307 0.41350 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005239 0.001800 NO RMS Displacement 0.001349 0.001200 NO Predicted change in Energy=-4.710607D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661418 1.039040 -0.737153 2 6 0 -0.129197 1.066297 -0.726953 3 1 0 -2.156192 0.747240 -1.676099 4 1 0 0.388111 0.792512 -1.659160 5 7 0 -0.918555 2.338479 -0.676480 6 1 0 -0.922538 2.885102 -1.537529 7 6 0 0.669914 0.716514 0.499965 8 1 0 0.672188 -0.366378 0.671049 9 1 0 1.709247 1.054694 0.404882 10 1 0 0.261616 1.196998 1.401915 11 6 0 -2.463843 0.660765 0.479115 12 1 0 -3.513661 0.959783 0.369245 13 1 0 -2.428057 -0.421304 0.651701 14 1 0 -2.086264 1.156934 1.385944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532497 0.000000 3 H 1.100713 2.260837 0.000000 4 H 2.260851 1.100717 2.544762 0.000000 5 N 1.498022 1.498025 2.250117 2.250123 0.000000 6 H 2.143476 2.143472 2.472156 2.472151 1.019911 7 C 2.658871 1.505409 3.566942 2.178764 2.556956 8 H 3.066587 2.156197 3.840441 2.617938 3.415048 9 H 3.558914 2.158949 4.400753 2.464632 3.118139 10 H 2.880733 2.168386 3.939829 3.090274 2.648680 11 C 1.505418 2.658877 2.178779 3.566962 2.556959 12 H 2.158981 3.559156 2.464007 4.400708 3.119122 13 H 2.156213 3.065681 2.618790 3.839822 3.414537 14 H 2.168394 2.881433 3.090121 3.940558 2.648242 6 7 8 9 10 6 H 0.000000 7 C 3.374916 0.000000 8 H 4.241826 1.096326 0.000000 9 H 3.748285 1.097096 1.779264 0.000000 10 H 3.590577 1.100493 1.773945 1.763509 0.000000 11 C 3.374929 3.134322 3.305534 4.192299 2.926983 12 H 3.749208 4.192680 4.401264 5.223892 3.921147 13 H 4.241655 3.303797 3.100792 4.399633 3.227393 14 H 3.589919 2.928386 3.231194 3.921586 2.348276 11 12 13 14 11 C 0.000000 12 H 1.097088 0.000000 13 H 1.096330 1.779247 0.000000 14 H 1.100494 1.763521 1.773914 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 0.766245 0.358964 0.412729 2 6 0 -0.766253 0.358949 0.412726 3 1 0 1.272362 0.884292 1.237014 4 1 0 -1.272400 0.884273 1.237000 5 7 0 -0.000006 1.154789 -0.598998 6 1 0 -0.000025 2.164130 -0.452544 7 6 0 -1.567153 -0.804864 -0.107229 8 1 0 -1.551299 -1.640265 0.602550 9 1 0 -2.611683 -0.519191 -0.283205 10 1 0 -1.173472 -1.173265 -1.066594 11 6 0 1.567169 -0.804844 -0.107228 12 1 0 2.612209 -0.519787 -0.281112 13 1 0 1.549493 -1.641067 0.601545 14 1 0 1.174803 -1.171875 -1.067658 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4202281 4.4555752 3.3685399 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.2028391448 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\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\reactant mininmum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000022 -0.000020 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246020244334E-01 A.U. after 8 cycles NFock= 7 Conv=0.82D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005813 0.000000135 -0.000003193 2 6 -0.000010006 0.000002806 -0.000004820 3 1 -0.000000257 -0.000001185 0.000000041 4 1 -0.000000501 -0.000000025 0.000000610 5 7 0.000001644 0.000001862 0.000000323 6 1 -0.000000177 -0.000001503 -0.000000710 7 6 0.000003131 0.000001050 0.000003667 8 1 -0.000002566 -0.000000257 0.000000566 9 1 0.000001116 -0.000001107 0.000000842 10 1 0.000003182 -0.000000968 0.000001554 11 6 -0.000002861 -0.000001724 0.000000778 12 1 -0.000000804 0.000000256 0.000001022 13 1 0.000002549 -0.000000741 -0.000002264 14 1 -0.000000261 0.000001400 0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010006 RMS 0.000002510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008282 RMS 0.000001936 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 3 4 5 6 DE= -6.88D-08 DEPred=-4.71D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 9.91D-03 DXMaxT set to 8.21D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00031 0.00045 0.01951 0.02279 0.02359 Eigenvalues --- 0.02971 0.03505 0.03708 0.03725 0.03750 Eigenvalues --- 0.03853 0.06479 0.07419 0.09203 0.10917 Eigenvalues --- 0.11634 0.11734 0.12412 0.12630 0.12991 Eigenvalues --- 0.13212 0.18426 0.23092 0.25938 0.26342 Eigenvalues --- 0.27392 0.27557 0.27614 0.27673 0.27739 Eigenvalues --- 0.29233 0.29863 0.31356 0.36717 0.39605 Eigenvalues --- 0.47447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.64424829D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.33992 -0.31883 -0.04299 0.02883 -0.00693 Iteration 1 RMS(Cart)= 0.00087248 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89600 0.00000 -0.00006 0.00002 -0.00004 2.89596 R2 2.08005 0.00000 0.00000 0.00000 0.00000 2.08005 R3 2.83085 0.00000 0.00002 -0.00001 0.00001 2.83086 R4 2.84483 0.00000 0.00000 0.00001 0.00001 2.84484 R5 2.08005 0.00000 0.00000 0.00000 -0.00001 2.08005 R6 2.83086 0.00000 -0.00001 0.00000 -0.00001 2.83085 R7 2.84481 0.00001 -0.00001 0.00003 0.00002 2.84483 R8 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 R9 2.07176 0.00000 0.00000 0.00000 0.00001 2.07176 R10 2.07321 0.00000 -0.00001 -0.00001 -0.00002 2.07319 R11 2.07963 0.00000 0.00000 0.00000 0.00000 2.07963 R12 2.07320 0.00000 0.00001 -0.00001 0.00000 2.07319 R13 2.07176 0.00000 -0.00001 0.00001 0.00000 2.07176 R14 2.07963 0.00000 -0.00002 0.00001 0.00000 2.07963 A1 2.04858 0.00000 0.00002 0.00001 0.00002 2.04861 A2 2.13178 0.00000 -0.00001 -0.00004 -0.00006 2.13172 A3 2.07992 0.00000 -0.00003 0.00003 0.00000 2.07993 A4 1.96382 0.00000 0.00002 -0.00002 0.00000 1.96382 A5 2.03708 0.00000 -0.00001 0.00004 0.00003 2.03710 A6 2.04860 0.00000 0.00001 0.00001 0.00001 2.04861 A7 2.13178 0.00000 -0.00007 -0.00001 -0.00008 2.13171 A8 2.07992 0.00000 0.00002 -0.00001 0.00002 2.07994 A9 1.96380 0.00000 0.00001 -0.00001 0.00001 1.96381 A10 2.03708 0.00000 0.00002 0.00002 0.00004 2.03712 A11 2.01393 0.00000 0.00002 -0.00003 -0.00001 2.01392 A12 2.01392 0.00000 0.00002 -0.00003 0.00000 2.01392 A13 1.93669 0.00000 -0.00003 -0.00002 -0.00004 1.93665 A14 1.93973 0.00000 0.00002 0.00003 0.00006 1.93979 A15 1.94935 0.00001 -0.00002 0.00000 -0.00001 1.94934 A16 1.89234 0.00000 -0.00001 0.00000 0.00000 1.89234 A17 1.87982 0.00000 0.00002 -0.00005 -0.00003 1.87979 A18 1.86286 0.00000 0.00001 0.00002 0.00004 1.86289 A19 1.93977 0.00000 -0.00004 0.00006 0.00002 1.93979 A20 1.93670 -0.00001 0.00008 -0.00011 -0.00003 1.93667 A21 1.94935 0.00000 -0.00002 0.00002 -0.00001 1.94934 A22 1.89232 0.00000 -0.00005 0.00005 0.00000 1.89232 A23 1.86289 0.00000 0.00005 -0.00003 0.00001 1.86290 A24 1.87977 0.00000 -0.00002 0.00002 0.00000 1.87977 D1 0.00001 0.00000 -0.00007 0.00005 -0.00003 -0.00002 D2 -2.55836 0.00000 0.00002 0.00006 0.00008 -2.55828 D3 2.55837 0.00000 -0.00003 -0.00005 -0.00008 2.55829 D4 0.00000 0.00000 0.00007 -0.00004 0.00003 0.00003 D5 0.00204 0.00000 -0.00002 -0.00001 -0.00003 0.00201 D6 -2.45070 0.00000 0.00000 -0.00008 -0.00008 -2.45078 D7 2.86946 0.00000 0.00063 -0.00007 0.00056 2.87002 D8 -1.30659 0.00000 0.00060 -0.00004 0.00056 -1.30603 D9 0.79109 0.00000 0.00062 -0.00008 0.00054 0.79163 D10 -0.83004 0.00000 0.00067 -0.00015 0.00052 -0.82953 D11 1.27709 0.00000 0.00064 -0.00013 0.00051 1.27761 D12 -2.90841 0.00000 0.00066 -0.00016 0.00050 -2.90792 D13 1.66699 0.00000 0.00063 -0.00007 0.00056 1.66756 D14 -2.50905 0.00000 0.00060 -0.00004 0.00056 -2.50850 D15 -0.41138 0.00000 0.00062 -0.00008 0.00054 -0.41083 D16 -0.00204 0.00000 0.00000 0.00004 0.00003 -0.00201 D17 2.45068 0.00000 0.00008 0.00004 0.00013 2.45080 D18 1.30878 0.00000 -0.00116 -0.00099 -0.00215 1.30663 D19 -2.86727 0.00000 -0.00117 -0.00097 -0.00215 -2.86942 D20 -0.78896 0.00000 -0.00115 -0.00092 -0.00207 -0.79104 D21 -1.27492 0.00000 -0.00107 -0.00098 -0.00205 -1.27697 D22 0.83222 0.00000 -0.00108 -0.00097 -0.00205 0.83017 D23 2.91052 0.00000 -0.00106 -0.00091 -0.00197 2.90855 D24 2.51125 0.00000 -0.00115 -0.00099 -0.00214 2.50911 D25 -1.66480 0.00000 -0.00116 -0.00097 -0.00214 -1.66694 D26 0.41350 0.00000 -0.00114 -0.00092 -0.00206 0.41144 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003459 0.001800 NO RMS Displacement 0.000872 0.001200 YES Predicted change in Energy=-9.457100D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661385 1.039120 -0.737189 2 6 0 -0.129189 1.066556 -0.726942 3 1 0 -2.156121 0.747397 -1.676180 4 1 0 0.388190 0.792944 -1.659157 5 7 0 -0.918678 2.338645 -0.676319 6 1 0 -0.922707 2.885372 -1.537301 7 6 0 0.669837 0.716572 0.499989 8 1 0 0.670358 -0.366174 0.672027 9 1 0 1.709691 1.052920 0.404242 10 1 0 0.262636 1.198503 1.401664 11 6 0 -2.463729 0.660500 0.479029 12 1 0 -3.513712 0.958881 0.369025 13 1 0 -2.427312 -0.421532 0.651709 14 1 0 -2.086526 1.156972 1.385847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532476 0.000000 3 H 1.100713 2.260834 0.000000 4 H 2.260837 1.100713 2.544775 0.000000 5 N 1.498027 1.498020 2.250124 2.250126 0.000000 6 H 2.143472 2.143465 2.472152 2.472156 1.019910 7 C 2.658805 1.505421 3.566889 2.178777 2.556990 8 H 3.065578 2.156179 3.839675 2.618700 3.414545 9 H 3.559103 2.158992 4.400683 2.464056 3.119139 10 H 2.881311 2.168387 3.940432 3.090124 2.648290 11 C 1.505422 2.658820 2.178785 3.566906 2.556986 12 H 2.158995 3.559175 2.463867 4.400669 3.119405 13 H 2.156197 3.065364 2.618970 3.839545 3.414412 14 H 2.168390 2.881531 3.090082 3.940658 2.648159 6 7 8 9 10 6 H 0.000000 7 C 3.374972 0.000000 8 H 4.241643 1.096329 0.000000 9 H 3.749265 1.097085 1.779256 0.000000 10 H 3.589997 1.100494 1.773928 1.763523 0.000000 11 C 3.374965 3.134137 3.303605 4.192496 2.928099 12 H 3.749500 4.192606 4.399321 5.224368 3.922316 13 H 4.241605 3.303125 3.098232 4.398869 3.228431 14 H 3.589795 2.928521 3.229540 3.922454 2.349582 11 12 13 14 11 C 0.000000 12 H 1.097085 0.000000 13 H 1.096329 1.779245 0.000000 14 H 1.100493 1.763526 1.773913 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 0.766231 0.358984 0.412718 2 6 0 -0.766246 0.358991 0.412703 3 1 0 1.272372 0.884272 1.237013 4 1 0 -1.272404 0.884268 1.236995 5 7 0 -0.000001 1.154863 -0.598989 6 1 0 -0.000002 2.164196 -0.452482 7 6 0 -1.567064 -0.804904 -0.107230 8 1 0 -1.549361 -1.641045 0.601637 9 1 0 -2.612107 -0.519936 -0.281219 10 1 0 -1.174587 -1.171979 -1.067598 11 6 0 1.567073 -0.804889 -0.107229 12 1 0 2.612261 -0.520071 -0.280602 13 1 0 1.548871 -1.641287 0.601321 14 1 0 1.174995 -1.171559 -1.067912 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4197103 4.4559808 3.3686369 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.2033029347 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\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\reactant mininmum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000026 -0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246020132824E-01 A.U. after 8 cycles NFock= 7 Conv=0.44D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004496 0.000000200 -0.000003149 2 6 0.000003725 -0.000004082 -0.000001711 3 1 -0.000000252 -0.000000007 0.000000302 4 1 0.000000302 0.000001153 -0.000000483 5 7 -0.000000718 0.000000879 0.000002534 6 1 0.000000042 -0.000000383 -0.000001122 7 6 0.000001394 0.000002263 -0.000000909 8 1 -0.000000264 -0.000001063 0.000001050 9 1 0.000001582 0.000000115 0.000000902 10 1 0.000001053 -0.000000063 0.000001870 11 6 -0.000003594 0.000001065 -0.000002082 12 1 -0.000000731 0.000000414 0.000001256 13 1 0.000001442 -0.000001758 -0.000000865 14 1 0.000000515 0.000001268 0.000002408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004496 RMS 0.000001739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006433 RMS 0.000001478 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -1.12D-08 DEPred=-9.46D-09 R= 1.18D+00 Trust test= 1.18D+00 RLast= 6.47D-03 DXMaxT set to 8.21D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00029 0.00038 0.01952 0.02284 0.02370 Eigenvalues --- 0.02987 0.03538 0.03711 0.03725 0.03753 Eigenvalues --- 0.03846 0.06478 0.07440 0.09184 0.10906 Eigenvalues --- 0.11633 0.11761 0.12295 0.12641 0.12973 Eigenvalues --- 0.13180 0.18539 0.23119 0.25941 0.26342 Eigenvalues --- 0.27519 0.27565 0.27635 0.27688 0.27826 Eigenvalues --- 0.29496 0.29868 0.31459 0.36651 0.39581 Eigenvalues --- 0.48425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.45386434D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.33939 -0.40051 0.05460 0.01311 -0.00659 Iteration 1 RMS(Cart)= 0.00021401 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89596 0.00001 0.00001 0.00001 0.00002 2.89598 R2 2.08005 0.00000 0.00000 0.00000 0.00000 2.08004 R3 2.83086 0.00000 0.00000 -0.00001 0.00000 2.83086 R4 2.84484 0.00000 0.00000 0.00000 0.00000 2.84484 R5 2.08005 0.00000 0.00000 0.00000 0.00000 2.08004 R6 2.83085 0.00000 0.00000 0.00001 0.00001 2.83086 R7 2.84483 0.00000 0.00001 0.00000 0.00000 2.84484 R8 1.92735 0.00000 0.00001 0.00000 0.00000 1.92735 R9 2.07176 0.00000 0.00001 0.00000 0.00001 2.07177 R10 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 R11 2.07963 0.00000 0.00001 0.00000 0.00001 2.07964 R12 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 R13 2.07176 0.00000 0.00001 0.00000 0.00001 2.07177 R14 2.07963 0.00000 0.00001 0.00000 0.00001 2.07964 A1 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A2 2.13172 0.00000 0.00000 -0.00001 -0.00001 2.13172 A3 2.07993 0.00000 0.00000 0.00001 0.00000 2.07993 A4 1.96382 0.00000 0.00000 0.00000 0.00000 1.96382 A5 2.03710 0.00000 0.00000 0.00000 0.00000 2.03711 A6 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A7 2.13171 0.00000 0.00000 0.00001 0.00001 2.13172 A8 2.07994 0.00000 -0.00001 0.00000 -0.00001 2.07993 A9 1.96381 0.00000 0.00000 0.00000 0.00001 1.96382 A10 2.03712 0.00000 0.00000 -0.00001 -0.00001 2.03711 A11 2.01392 0.00000 -0.00002 0.00001 -0.00001 2.01391 A12 2.01392 0.00000 -0.00001 0.00001 -0.00001 2.01391 A13 1.93665 0.00000 0.00000 0.00000 0.00000 1.93665 A14 1.93979 0.00000 0.00002 0.00000 0.00002 1.93981 A15 1.94934 0.00000 0.00001 0.00000 0.00001 1.94934 A16 1.89234 0.00000 0.00000 0.00000 0.00000 1.89233 A17 1.87979 0.00000 -0.00002 0.00000 -0.00002 1.87977 A18 1.86289 0.00000 0.00000 0.00000 0.00000 1.86289 A19 1.93979 0.00000 0.00002 0.00000 0.00002 1.93981 A20 1.93667 0.00000 -0.00002 0.00000 -0.00002 1.93665 A21 1.94934 0.00000 0.00001 -0.00001 0.00000 1.94935 A22 1.89232 0.00000 0.00001 0.00000 0.00001 1.89233 A23 1.86290 0.00000 -0.00002 0.00001 -0.00001 1.86289 A24 1.87977 0.00000 0.00000 0.00000 0.00000 1.87977 D1 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 D2 -2.55828 0.00000 -0.00001 -0.00001 -0.00002 -2.55830 D3 2.55829 0.00000 0.00001 -0.00001 0.00001 2.55830 D4 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 D5 0.00201 0.00000 -0.00001 0.00001 0.00000 0.00201 D6 -2.45078 0.00000 -0.00001 0.00000 -0.00001 -2.45079 D7 2.87002 0.00000 -0.00013 0.00003 -0.00010 2.86992 D8 -1.30603 0.00000 -0.00012 0.00003 -0.00009 -1.30612 D9 0.79163 0.00000 -0.00013 0.00003 -0.00010 0.79153 D10 -0.82953 0.00000 -0.00013 0.00002 -0.00011 -0.82963 D11 1.27761 0.00000 -0.00011 0.00002 -0.00009 1.27751 D12 -2.90792 0.00000 -0.00012 0.00002 -0.00011 -2.90802 D13 1.66756 0.00000 -0.00013 0.00003 -0.00010 1.66746 D14 -2.50850 0.00000 -0.00012 0.00003 -0.00009 -2.50858 D15 -0.41083 0.00000 -0.00013 0.00003 -0.00010 -0.41093 D16 -0.00201 0.00000 0.00001 -0.00001 0.00000 -0.00201 D17 2.45080 0.00000 0.00001 -0.00002 -0.00001 2.45079 D18 1.30663 0.00000 -0.00050 -0.00002 -0.00052 1.30611 D19 -2.86942 0.00000 -0.00049 -0.00002 -0.00051 -2.86993 D20 -0.79104 0.00000 -0.00048 -0.00002 -0.00050 -0.79154 D21 -1.27697 0.00000 -0.00052 -0.00003 -0.00055 -1.27752 D22 0.83017 0.00000 -0.00051 -0.00003 -0.00054 0.82963 D23 2.90855 0.00000 -0.00049 -0.00003 -0.00053 2.90802 D24 2.50911 0.00000 -0.00050 -0.00003 -0.00053 2.50858 D25 -1.66694 0.00000 -0.00049 -0.00003 -0.00052 -1.66746 D26 0.41144 0.00000 -0.00048 -0.00003 -0.00051 0.41093 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000818 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-5.894038D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1007 -DE/DX = 0.0 ! ! R3 R(1,5) 1.498 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5054 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1007 -DE/DX = 0.0 ! ! R6 R(2,5) 1.498 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5054 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0199 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(7,10) 1.1005 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0971 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0963 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.3765 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.1388 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.171 -DE/DX = 0.0 ! ! A4 A(3,1,11) 112.5186 -DE/DX = 0.0 ! ! A5 A(5,1,11) 116.7174 -DE/DX = 0.0 ! ! A6 A(1,2,4) 117.3768 -DE/DX = 0.0 ! ! A7 A(1,2,7) 122.1377 -DE/DX = 0.0 ! ! A8 A(4,2,5) 119.1717 -DE/DX = 0.0 ! ! A9 A(4,2,7) 112.5181 -DE/DX = 0.0 ! ! A10 A(5,2,7) 116.7182 -DE/DX = 0.0 ! ! A11 A(1,5,6) 115.389 -DE/DX = 0.0 ! ! A12 A(2,5,6) 115.3889 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.9619 -DE/DX = 0.0 ! ! A14 A(2,7,9) 111.1416 -DE/DX = 0.0 ! ! A15 A(2,7,10) 111.6888 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.423 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.704 -DE/DX = 0.0 ! ! A18 A(9,7,10) 106.736 -DE/DX = 0.0 ! ! A19 A(1,11,12) 111.1417 -DE/DX = 0.0 ! ! A20 A(1,11,13) 110.9633 -DE/DX = 0.0 ! ! A21 A(1,11,14) 111.6891 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.422 -DE/DX = 0.0 ! ! A23 A(12,11,14) 106.7363 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.7029 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0009 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -146.5787 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 146.5795 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 0.0017 -DE/DX = 0.0 ! ! D5 D(3,1,5,6) 0.1151 -DE/DX = 0.0 ! ! D6 D(11,1,5,6) -140.4192 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 164.4401 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -74.83 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 45.3571 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -47.5283 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 73.2016 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -166.6113 -DE/DX = 0.0 ! ! D13 D(5,1,11,12) 95.5439 -DE/DX = 0.0 ! ! D14 D(5,1,11,13) -143.7262 -DE/DX = 0.0 ! ! D15 D(5,1,11,14) -23.5391 -DE/DX = 0.0 ! ! D16 D(4,2,5,6) -0.115 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) 140.4206 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 74.8644 -DE/DX = 0.0 ! ! D19 D(1,2,7,9) -164.4054 -DE/DX = 0.0 ! ! D20 D(1,2,7,10) -45.3231 -DE/DX = 0.0 ! ! D21 D(4,2,7,8) -73.165 -DE/DX = 0.0 ! ! D22 D(4,2,7,9) 47.5652 -DE/DX = 0.0 ! ! D23 D(4,2,7,10) 166.6475 -DE/DX = 0.0 ! ! D24 D(5,2,7,8) 143.7612 -DE/DX = 0.0 ! ! D25 D(5,2,7,9) -95.5086 -DE/DX = 0.0 ! ! D26 D(5,2,7,10) 23.5737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661385 1.039120 -0.737189 2 6 0 -0.129189 1.066556 -0.726942 3 1 0 -2.156121 0.747397 -1.676180 4 1 0 0.388190 0.792944 -1.659157 5 7 0 -0.918678 2.338645 -0.676319 6 1 0 -0.922707 2.885372 -1.537301 7 6 0 0.669837 0.716572 0.499989 8 1 0 0.670358 -0.366174 0.672027 9 1 0 1.709691 1.052920 0.404242 10 1 0 0.262636 1.198503 1.401664 11 6 0 -2.463729 0.660500 0.479029 12 1 0 -3.513712 0.958881 0.369025 13 1 0 -2.427312 -0.421532 0.651709 14 1 0 -2.086526 1.156972 1.385847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532476 0.000000 3 H 1.100713 2.260834 0.000000 4 H 2.260837 1.100713 2.544775 0.000000 5 N 1.498027 1.498020 2.250124 2.250126 0.000000 6 H 2.143472 2.143465 2.472152 2.472156 1.019910 7 C 2.658805 1.505421 3.566889 2.178777 2.556990 8 H 3.065578 2.156179 3.839675 2.618700 3.414545 9 H 3.559103 2.158992 4.400683 2.464056 3.119139 10 H 2.881311 2.168387 3.940432 3.090124 2.648290 11 C 1.505422 2.658820 2.178785 3.566906 2.556986 12 H 2.158995 3.559175 2.463867 4.400669 3.119405 13 H 2.156197 3.065364 2.618970 3.839545 3.414412 14 H 2.168390 2.881531 3.090082 3.940658 2.648159 6 7 8 9 10 6 H 0.000000 7 C 3.374972 0.000000 8 H 4.241643 1.096329 0.000000 9 H 3.749265 1.097085 1.779256 0.000000 10 H 3.589997 1.100494 1.773928 1.763523 0.000000 11 C 3.374965 3.134137 3.303605 4.192496 2.928099 12 H 3.749500 4.192606 4.399321 5.224368 3.922316 13 H 4.241605 3.303125 3.098232 4.398869 3.228431 14 H 3.589795 2.928521 3.229540 3.922454 2.349582 11 12 13 14 11 C 0.000000 12 H 1.097085 0.000000 13 H 1.096329 1.779245 0.000000 14 H 1.100493 1.763526 1.773913 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 0.766231 0.358984 0.412718 2 6 0 -0.766246 0.358991 0.412703 3 1 0 1.272372 0.884272 1.237013 4 1 0 -1.272404 0.884268 1.236995 5 7 0 -0.000001 1.154863 -0.598989 6 1 0 -0.000002 2.164196 -0.452482 7 6 0 -1.567064 -0.804904 -0.107230 8 1 0 -1.549361 -1.641045 0.601637 9 1 0 -2.612107 -0.519936 -0.281219 10 1 0 -1.174587 -1.171979 -1.067598 11 6 0 1.567073 -0.804889 -0.107229 12 1 0 2.612261 -0.520071 -0.280602 13 1 0 1.548871 -1.641287 0.601321 14 1 0 1.174995 -1.171559 -1.067912 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4197103 4.4559808 3.3686369 ********************************************************************** 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 -- -1.18879 -0.95579 -0.94528 -0.78998 -0.70840 Alpha occ. eigenvalues -- -0.66560 -0.54060 -0.53092 -0.53060 -0.49524 Alpha occ. eigenvalues -- -0.48587 -0.45456 -0.43252 -0.40736 -0.35614 Alpha virt. eigenvalues -- 0.09874 0.11060 0.14437 0.15037 0.16891 Alpha virt. eigenvalues -- 0.19732 0.20269 0.21517 0.21679 0.21697 Alpha virt. eigenvalues -- 0.22294 0.23985 0.24993 0.25520 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18879 -0.95579 -0.94528 -0.78998 -0.70840 1 1 C 1S 0.40897 0.17155 0.27911 -0.32381 -0.37764 2 1PX -0.16363 0.08935 0.17552 0.14219 -0.17599 3 1PY 0.08379 -0.20871 -0.08238 -0.01870 -0.12742 4 1PZ -0.09639 0.02034 -0.03197 -0.17071 -0.05763 5 2 C 1S 0.40897 0.17156 -0.27911 -0.32380 0.37764 6 1PX 0.16363 -0.08936 0.17551 -0.14219 -0.17599 7 1PY 0.08379 -0.20872 0.08238 -0.01870 0.12742 8 1PZ -0.09638 0.02034 0.03196 -0.17071 0.05763 9 3 H 1S 0.13212 0.06376 0.13677 -0.19010 -0.29148 10 4 H 1S 0.13212 0.06377 -0.13677 -0.19009 0.29149 11 5 N 1S 0.61477 -0.35693 0.00000 0.40484 0.00000 12 1PX 0.00000 0.00000 0.11388 0.00000 -0.25210 13 1PY -0.06546 -0.15208 0.00000 0.28433 0.00000 14 1PZ 0.23382 -0.05537 0.00000 -0.14429 0.00000 15 6 H 1S 0.21443 -0.20118 0.00000 0.29568 0.00000 16 7 C 1S 0.12832 0.44383 -0.47697 0.22155 -0.20695 17 1PX 0.05739 0.02548 0.00440 -0.09517 0.09725 18 1PY 0.05927 0.00594 -0.04741 -0.10667 0.23933 19 1PZ 0.00942 0.02292 -0.02733 -0.08619 0.10025 20 8 H 1S 0.04387 0.20977 -0.20675 0.11629 -0.16536 21 9 H 1S 0.04250 0.18923 -0.22364 0.14418 -0.12421 22 10 H 1S 0.06055 0.19879 -0.18707 0.14680 -0.16653 23 11 C 1S 0.12832 0.44381 0.47700 0.22155 0.20694 24 1PX -0.05739 -0.02548 0.00440 0.09517 0.09726 25 1PY 0.05926 0.00593 0.04740 -0.10667 -0.23933 26 1PZ 0.00942 0.02292 0.02733 -0.08619 -0.10025 27 12 H 1S 0.04249 0.18922 0.22366 0.14416 0.12420 28 13 H 1S 0.04388 0.20976 0.20674 0.11629 0.16538 29 14 H 1S 0.06055 0.19877 0.18709 0.14681 0.16651 6 7 8 9 10 O O O O O Eigenvalues -- -0.66560 -0.54060 -0.53092 -0.53060 -0.49524 1 1 C 1S 0.07295 0.00036 0.07872 -0.01198 -0.07095 2 1PX 0.23375 0.19992 0.26532 0.05304 0.01251 3 1PY 0.11373 0.18666 -0.32323 -0.09229 0.16856 4 1PZ 0.34081 -0.13222 -0.13147 0.29514 0.12751 5 2 C 1S 0.07295 0.00038 0.07869 0.01213 0.07093 6 1PX -0.23376 -0.19990 -0.26542 0.05263 0.01257 7 1PY 0.11373 0.18669 -0.32339 0.09162 -0.16860 8 1PZ 0.34081 -0.13233 -0.13092 -0.29532 -0.12754 9 3 H 1S 0.30262 0.06325 -0.04698 0.13969 0.10219 10 4 H 1S 0.30262 0.06320 -0.04671 -0.13979 -0.10225 11 5 N 1S -0.06117 0.00068 0.13517 0.00012 0.00003 12 1PX 0.00000 -0.00007 0.00036 -0.39045 -0.06950 13 1PY 0.47169 -0.21746 0.08107 0.00013 -0.00004 14 1PZ -0.01673 0.05961 -0.28178 -0.00027 0.00000 15 6 H 1S 0.29161 -0.15976 0.10098 0.00013 -0.00002 16 7 C 1S 0.02178 0.00790 -0.01270 0.01099 0.03298 17 1PX -0.14348 -0.30997 0.20741 0.02127 0.50767 18 1PY 0.01214 0.30058 0.35749 0.16999 -0.11399 19 1PZ 0.14226 -0.19000 0.16537 -0.40044 0.04436 20 8 H 1S 0.06263 -0.24827 -0.12315 -0.26420 0.10607 21 9 H 1S 0.08561 0.28367 -0.09966 0.06774 -0.36623 22 10 H 1S -0.10440 -0.02906 -0.13715 0.20353 0.13437 23 11 C 1S 0.02178 0.00789 -0.01267 -0.01101 -0.03298 24 1PX 0.14348 0.31002 -0.20746 0.02076 0.50776 25 1PY 0.01215 0.30055 0.35780 -0.16944 0.11396 26 1PZ 0.14226 -0.18985 0.16464 0.40078 -0.04413 27 12 H 1S 0.08567 0.28361 -0.09953 -0.06786 0.36629 28 13 H 1S 0.06256 -0.24830 -0.12366 0.26399 -0.10612 29 14 H 1S -0.10439 -0.02896 -0.13676 -0.20387 -0.13438 11 12 13 14 15 O O O O O Eigenvalues -- -0.48587 -0.45456 -0.43252 -0.40736 -0.35614 1 1 C 1S -0.04093 0.02035 -0.00393 0.05342 -0.00691 2 1PX -0.05458 -0.07646 -0.08260 -0.38964 0.15926 3 1PY -0.00745 0.38324 0.09640 -0.26805 0.11930 4 1PZ -0.09620 0.13035 -0.30498 0.08087 -0.27226 5 2 C 1S -0.04096 -0.02035 0.00393 0.05342 -0.00691 6 1PX 0.05459 -0.07646 -0.08256 0.38964 -0.15926 7 1PY -0.00735 -0.38325 -0.09643 -0.26803 0.11929 8 1PZ -0.09618 -0.13035 0.30498 0.08085 -0.27227 9 3 H 1S -0.10616 0.22079 -0.19058 -0.20067 -0.10059 10 4 H 1S -0.10613 -0.22079 0.19055 -0.20068 -0.10060 11 5 N 1S 0.11730 0.00000 -0.00001 -0.19273 -0.32536 12 1PX -0.00002 0.26086 0.53944 -0.00003 0.00000 13 1PY -0.21851 0.00000 0.00001 0.32606 0.21546 14 1PZ 0.02193 -0.00001 0.00002 0.13146 0.71231 15 6 H 1S -0.14084 0.00000 0.00001 0.23895 0.14674 16 7 C 1S 0.00560 0.04729 0.00626 0.01599 0.04783 17 1PX -0.25372 0.02099 0.11843 -0.17351 0.11826 18 1PY -0.04262 0.41116 0.05770 0.16543 0.05213 19 1PZ 0.43074 0.14811 -0.31686 -0.05147 0.08791 20 8 H 1S 0.23137 -0.14493 -0.19663 -0.13175 0.04776 21 9 H 1S 0.12058 0.07303 -0.03334 0.19074 -0.07544 22 10 H 1S -0.33782 -0.16463 0.22684 -0.06037 -0.02869 23 11 C 1S 0.00561 -0.04730 -0.00626 0.01599 0.04783 24 1PX 0.25346 0.02101 0.11846 0.17348 -0.11825 25 1PY -0.04269 -0.41114 -0.05769 0.16544 0.05213 26 1PZ 0.43077 -0.14812 0.31690 -0.05151 0.08789 27 12 H 1S 0.12059 -0.07304 0.03352 0.19070 -0.07541 28 13 H 1S 0.23126 0.14501 0.19654 -0.13186 0.04778 29 14 H 1S -0.33778 0.16455 -0.22694 -0.06022 -0.02874 16 17 18 19 20 V V V V V Eigenvalues -- 0.09874 0.11060 0.14437 0.15037 0.16891 1 1 C 1S 0.09353 -0.19351 -0.21361 -0.14455 -0.41066 2 1PX -0.37004 0.10662 0.50046 -0.16844 -0.00255 3 1PY -0.34325 -0.24912 -0.25159 0.36431 0.21614 4 1PZ 0.34495 0.33221 0.08997 0.18936 0.20776 5 2 C 1S -0.09353 -0.19349 0.21360 -0.14457 0.41066 6 1PX -0.37005 -0.10658 0.50048 0.16836 -0.00255 7 1PY 0.34322 -0.24913 0.25164 0.36429 -0.21615 8 1PZ -0.34494 0.33223 -0.08995 0.18936 -0.20775 9 3 H 1S 0.00228 -0.00909 -0.00832 -0.15891 0.07935 10 4 H 1S -0.00228 -0.00909 0.00830 -0.15892 -0.07935 11 5 N 1S 0.00001 0.36483 -0.00001 0.02597 0.00000 12 1PX 0.45149 -0.00001 0.37571 -0.00002 0.24174 13 1PY 0.00000 -0.09456 0.00000 0.07719 0.00000 14 1PZ 0.00003 0.53942 -0.00002 -0.11252 0.00000 15 6 H 1S -0.00001 -0.31452 0.00000 -0.15086 0.00000 16 7 C 1S 0.01640 0.03052 0.06439 0.16410 -0.15097 17 1PX 0.00770 0.02207 0.13693 0.22599 -0.20494 18 1PY 0.02968 0.02454 0.15330 0.35161 -0.32679 19 1PZ 0.00226 0.02308 0.05128 0.16012 -0.15865 20 8 H 1S 0.08086 -0.08832 0.05404 0.04705 -0.02601 21 9 H 1S -0.08797 0.00447 0.09586 0.02767 -0.00602 22 10 H 1S -0.01005 0.04832 -0.02700 0.07508 -0.09211 23 11 C 1S -0.01641 0.03052 -0.06437 0.16411 0.15098 24 1PX 0.00771 -0.02207 0.13690 -0.22601 -0.20494 25 1PY -0.02969 0.02454 -0.15325 0.35162 0.32678 26 1PZ -0.00226 0.02307 -0.05127 0.16013 0.15866 27 12 H 1S 0.08794 0.00442 -0.09589 0.02768 0.00599 28 13 H 1S -0.08089 -0.08829 -0.05399 0.04707 0.02604 29 14 H 1S 0.01012 0.04835 0.02699 0.07506 0.09211 21 22 23 24 25 V V V V V Eigenvalues -- 0.19732 0.20269 0.21517 0.21679 0.21697 1 1 C 1S -0.32597 0.22388 -0.02999 -0.11918 -0.00823 2 1PX -0.20556 0.11234 -0.01795 -0.08715 0.07536 3 1PY -0.08402 0.20430 -0.04944 -0.04685 0.06805 4 1PZ -0.15755 0.29221 0.02855 -0.05804 -0.02759 5 2 C 1S -0.32592 -0.22397 -0.02993 -0.11911 0.00899 6 1PX 0.20556 0.11240 0.01781 0.08759 0.07480 7 1PY -0.08398 -0.20433 -0.04932 -0.04724 -0.06777 8 1PZ -0.15750 -0.29223 0.02868 -0.05780 0.02799 9 3 H 1S 0.46068 -0.49492 0.03321 0.15586 -0.03397 10 4 H 1S 0.46059 0.49503 0.03297 0.15599 0.03296 11 5 N 1S -0.03608 0.00000 0.03915 -0.05489 0.00018 12 1PX 0.00001 -0.01654 0.00000 -0.00011 -0.03031 13 1PY -0.09089 -0.00001 0.02988 -0.14260 0.00045 14 1PZ 0.05413 0.00001 0.04519 0.01689 -0.00004 15 6 H 1S 0.11704 0.00002 -0.06217 0.18642 -0.00059 16 7 C 1S 0.03722 -0.00087 -0.01398 0.02379 -0.02575 17 1PX 0.20777 0.09444 -0.12776 -0.31330 -0.24796 18 1PY 0.05861 -0.05023 0.26256 0.15898 0.28724 19 1PZ -0.00838 -0.10072 -0.35030 0.23417 -0.25114 20 8 H 1S 0.01020 0.02983 0.44240 -0.04595 0.40569 21 9 H 1S 0.17078 0.09558 -0.24171 -0.33075 -0.33737 22 10 H 1S -0.13038 -0.18262 -0.16670 0.36005 -0.02276 23 11 C 1S 0.03723 0.00089 -0.01396 0.02394 0.02557 24 1PX -0.20784 0.09446 0.12803 0.31178 -0.24985 25 1PY 0.05857 0.05032 0.26272 0.15716 -0.28811 26 1PZ -0.00840 0.10065 -0.35028 0.23580 0.24946 27 12 H 1S 0.17089 -0.09571 -0.24179 -0.32879 0.33916 28 13 H 1S 0.01008 -0.02963 0.44253 -0.04830 -0.40526 29 14 H 1S -0.13039 0.18256 -0.16682 0.36014 0.02069 26 27 28 29 V V V V Eigenvalues -- 0.22294 0.23985 0.24993 0.25520 1 1 C 1S 0.02310 -0.02276 -0.04662 -0.01059 2 1PX 0.12576 0.09949 0.00209 -0.03341 3 1PY 0.05002 -0.01421 0.06276 0.08503 4 1PZ 0.14260 0.17267 0.12386 0.07410 5 2 C 1S -0.02311 -0.02276 -0.04663 0.01059 6 1PX 0.12577 -0.09950 -0.00208 -0.03340 7 1PY -0.05005 -0.01421 0.06277 -0.08502 8 1PZ -0.14259 0.17267 0.12386 -0.07408 9 3 H 1S -0.16522 -0.12790 -0.06025 -0.03870 10 4 H 1S 0.16524 -0.12790 -0.06026 0.03869 11 5 N 1S 0.00001 -0.09621 -0.05579 0.00000 12 1PX 0.04751 0.00000 0.00000 0.01642 13 1PY 0.00001 -0.52189 -0.31328 -0.00002 14 1PZ 0.00001 0.06456 0.00184 0.00000 15 6 H 1S -0.00001 0.57010 0.32844 0.00002 16 7 C 1S 0.09034 -0.21617 0.39683 -0.43603 17 1PX -0.29119 0.09763 -0.02412 0.03751 18 1PY -0.00061 0.07694 -0.08495 0.09928 19 1PZ 0.29647 -0.00634 -0.09105 0.12603 20 8 H 1S -0.24396 0.17081 -0.22206 0.23298 21 9 H 1S -0.28652 0.18911 -0.23322 0.25831 22 10 H 1S 0.33153 0.10313 -0.30517 0.38223 23 11 C 1S -0.09037 -0.21617 0.39678 0.43607 24 1PX -0.29105 -0.09762 0.02409 0.03754 25 1PY 0.00079 0.07696 -0.08495 -0.09927 26 1PZ -0.29660 -0.00636 -0.09105 -0.12604 27 12 H 1S 0.28654 0.18912 -0.23313 -0.25831 28 13 H 1S 0.24399 0.17081 -0.22204 -0.23303 29 14 H 1S -0.33152 0.10314 -0.30515 -0.38227 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08751 2 1PX 0.06678 0.95512 3 1PY -0.01142 0.06977 1.01089 4 1PZ 0.09612 -0.04189 0.03758 0.99479 5 2 C 1S 0.18303 -0.38398 -0.09820 0.07978 1.08751 6 1PX 0.38398 -0.64555 -0.19794 0.18967 -0.06678 7 1PY -0.09821 0.19794 0.14661 -0.06192 -0.01141 8 1PZ 0.07979 -0.18969 -0.06193 0.12372 0.09612 9 3 H 1S 0.56763 0.35757 0.40351 0.59384 -0.01059 10 4 H 1S -0.01060 0.02627 0.01751 -0.02062 0.56763 11 5 N 1S 0.10486 -0.07268 0.15976 -0.22516 0.10486 12 1PX 0.27963 -0.04327 0.39783 -0.48752 -0.27964 13 1PY -0.15869 0.09010 -0.10459 0.24457 -0.15869 14 1PZ 0.22135 -0.13894 0.36750 -0.32214 0.22135 15 6 H 1S 0.00824 -0.02009 -0.04076 0.04990 0.00824 16 7 C 1S 0.00251 0.00822 0.02469 -0.01302 0.22856 17 1PX -0.01421 0.03783 0.02575 -0.02778 0.27301 18 1PY 0.01947 0.00113 0.02299 -0.01468 0.37720 19 1PZ -0.00309 0.01933 0.01216 -0.00977 0.15505 20 8 H 1S -0.01515 0.02838 0.00692 -0.00521 -0.00807 21 9 H 1S 0.03741 -0.06678 -0.02743 0.02314 -0.00764 22 10 H 1S -0.00366 0.00463 0.00483 -0.00599 0.01859 23 11 C 1S 0.22857 0.20998 -0.33107 -0.16854 0.00251 24 1PX -0.27302 -0.11885 0.33574 0.15506 0.01421 25 1PY 0.37719 0.31754 -0.38389 -0.25185 0.01947 26 1PZ 0.15506 0.13216 -0.22778 -0.00343 -0.00309 27 12 H 1S -0.00765 0.01814 0.00842 -0.00619 0.03741 28 13 H 1S -0.00806 -0.00166 -0.01612 0.02376 -0.01516 29 14 H 1S 0.01859 -0.00644 0.00744 -0.01479 -0.00365 6 7 8 9 10 6 1PX 0.95512 7 1PY -0.06977 1.01089 8 1PZ 0.04189 0.03758 0.99479 9 3 H 1S -0.02627 0.01751 -0.02062 0.87159 10 4 H 1S -0.35758 0.40351 0.59384 -0.00325 0.87159 11 5 N 1S 0.07269 0.15976 -0.22516 0.03132 0.03132 12 1PX -0.04328 -0.39783 0.48752 -0.03561 0.03561 13 1PY -0.09010 -0.10459 0.24457 -0.02222 -0.02222 14 1PZ 0.13895 0.36749 -0.32212 -0.06734 -0.06734 15 6 H 1S 0.02009 -0.04076 0.04990 -0.03010 -0.03010 16 7 C 1S -0.20997 -0.33107 -0.16854 0.02289 -0.01407 17 1PX -0.11884 -0.33574 -0.15505 0.02710 -0.00952 18 1PY -0.31754 -0.38391 -0.25185 0.03220 -0.03022 19 1PZ -0.13215 -0.22778 -0.00343 0.01368 -0.02100 20 8 H 1S 0.00165 -0.01612 0.02377 0.00500 0.00771 21 9 H 1S -0.01814 0.00842 -0.00621 -0.00909 -0.00967 22 10 H 1S 0.00645 0.00743 -0.01478 0.00435 0.06206 23 11 C 1S -0.00823 0.02469 -0.01302 -0.01407 0.02289 24 1PX 0.03783 -0.02575 0.02778 0.00952 -0.02710 25 1PY -0.00113 0.02299 -0.01468 -0.03022 0.03220 26 1PZ -0.01933 0.01216 -0.00977 -0.02100 0.01368 27 12 H 1S 0.06678 -0.02743 0.02314 -0.00969 -0.00909 28 13 H 1S -0.02840 0.00693 -0.00522 0.00774 0.00500 29 14 H 1S -0.00460 0.00482 -0.00598 0.06205 0.00435 11 12 13 14 15 11 5 N 1S 1.69602 12 1PX 0.00001 1.18569 13 1PY -0.09494 0.00000 1.17019 14 1PZ -0.37290 0.00000 0.19988 1.37387 15 6 H 1S 0.41745 0.00000 0.84282 0.21721 0.78621 16 7 C 1S -0.02171 0.01395 0.01784 0.02688 0.03519 17 1PX -0.02104 0.00372 0.01236 0.01416 0.03857 18 1PY -0.02983 0.02859 0.01749 0.00761 0.04960 19 1PZ 0.01608 -0.01468 0.00239 0.03693 0.00068 20 8 H 1S 0.03100 -0.05995 -0.02284 0.04512 -0.02003 21 9 H 1S 0.00074 0.01170 -0.00068 -0.00765 0.00159 22 10 H 1S -0.01019 0.02250 0.00296 -0.03040 0.01144 23 11 C 1S -0.02171 -0.01395 0.01784 0.02688 0.03519 24 1PX 0.02104 0.00372 -0.01236 -0.01416 -0.03857 25 1PY -0.02983 -0.02859 0.01749 0.00761 0.04960 26 1PZ 0.01608 0.01468 0.00239 0.03692 0.00067 27 12 H 1S 0.00075 -0.01167 -0.00069 -0.00763 0.00158 28 13 H 1S 0.03099 0.05994 -0.02284 0.04512 -0.02003 29 14 H 1S -0.01020 -0.02252 0.00296 -0.03043 0.01145 16 17 18 19 20 16 7 C 1S 1.07926 17 1PX -0.02535 1.12654 18 1PY -0.03879 -0.06902 1.07784 19 1PZ -0.01610 -0.03726 -0.02779 1.16617 20 8 H 1S 0.50456 0.02787 -0.62666 0.56393 0.84832 21 9 H 1S 0.50231 -0.79982 0.24734 -0.11747 0.02140 22 10 H 1S 0.49505 0.32367 -0.26663 -0.73569 0.02673 23 11 C 1S -0.01605 -0.01128 -0.00278 0.00645 0.00318 24 1PX 0.01127 0.00212 0.00596 -0.00572 -0.00809 25 1PY -0.00278 -0.00596 -0.01693 -0.00727 0.00379 26 1PZ 0.00645 0.00572 -0.00727 -0.01618 0.00227 27 12 H 1S 0.00514 0.00020 -0.00163 -0.00405 -0.00259 28 13 H 1S 0.00318 0.00809 0.00379 0.00227 0.00530 29 14 H 1S -0.00097 0.00790 -0.00123 -0.00175 0.00300 21 22 23 24 25 21 9 H 1S 0.84669 22 10 H 1S 0.03055 0.82929 23 11 C 1S 0.00513 -0.00097 1.07926 24 1PX -0.00019 -0.00791 0.02535 1.12652 25 1PY -0.00163 -0.00123 -0.03879 0.06902 1.07785 26 1PZ -0.00404 -0.00176 -0.01610 0.03726 -0.02780 27 12 H 1S 0.00413 0.00048 0.50232 0.79993 0.24722 28 13 H 1S -0.00259 0.00301 0.50456 -0.02826 -0.62686 29 14 H 1S 0.00049 0.02589 0.49505 -0.32336 -0.26631 26 27 28 29 26 1PZ 1.16620 27 12 H 1S -0.11699 0.84669 28 13 H 1S 0.56369 0.02140 0.84831 29 14 H 1S -0.73594 0.03054 0.02674 0.82928 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08751 2 1PX 0.00000 0.95512 3 1PY 0.00000 0.00000 1.01089 4 1PZ 0.00000 0.00000 0.00000 0.99479 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08751 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95512 7 1PY 0.00000 1.01089 8 1PZ 0.00000 0.00000 0.99479 9 3 H 1S 0.00000 0.00000 0.00000 0.87159 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87159 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.69602 12 1PX 0.00000 1.18569 13 1PY 0.00000 0.00000 1.17019 14 1PZ 0.00000 0.00000 0.00000 1.37387 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.78621 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07926 17 1PX 0.00000 1.12654 18 1PY 0.00000 0.00000 1.07784 19 1PZ 0.00000 0.00000 0.00000 1.16617 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84832 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84669 22 10 H 1S 0.00000 0.82929 23 11 C 1S 0.00000 0.00000 1.07926 24 1PX 0.00000 0.00000 0.00000 1.12652 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07785 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 1.16620 27 12 H 1S 0.00000 0.84669 28 13 H 1S 0.00000 0.00000 0.84831 29 14 H 1S 0.00000 0.00000 0.00000 0.82928 Gross orbital populations: 1 1 1 C 1S 1.08751 2 1PX 0.95512 3 1PY 1.01089 4 1PZ 0.99479 5 2 C 1S 1.08751 6 1PX 0.95512 7 1PY 1.01089 8 1PZ 0.99479 9 3 H 1S 0.87159 10 4 H 1S 0.87159 11 5 N 1S 1.69602 12 1PX 1.18569 13 1PY 1.17019 14 1PZ 1.37387 15 6 H 1S 0.78621 16 7 C 1S 1.07926 17 1PX 1.12654 18 1PY 1.07784 19 1PZ 1.16617 20 8 H 1S 0.84832 21 9 H 1S 0.84669 22 10 H 1S 0.82929 23 11 C 1S 1.07926 24 1PX 1.12652 25 1PY 1.07785 26 1PZ 1.16620 27 12 H 1S 0.84669 28 13 H 1S 0.84831 29 14 H 1S 0.82928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.048312 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.048313 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871586 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871586 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.425768 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786212 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.449821 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848316 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846685 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829289 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.449824 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846693 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.848312 0.000000 14 H 0.000000 0.829284 Mulliken charges: 1 1 C -0.048312 2 C -0.048313 3 H 0.128414 4 H 0.128414 5 N -0.425768 6 H 0.213788 7 C -0.449821 8 H 0.151684 9 H 0.153315 10 H 0.170711 11 C -0.449824 12 H 0.153307 13 H 0.151688 14 H 0.170716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080102 2 C 0.080101 5 N -0.211980 7 C 0.025889 11 C 0.025888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1193 Z= 1.8826 Tot= 1.8864 N-N= 1.192033029347D+02 E-N=-2.008474104426D+02 KE=-1.853469279545D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188793 -1.071701 2 O -0.955789 -0.942301 3 O -0.945282 -0.965004 4 O -0.789979 -0.764370 5 O -0.708396 -0.711851 6 O -0.665597 -0.640240 7 O -0.540602 -0.532173 8 O -0.530916 -0.483039 9 O -0.530595 -0.519219 10 O -0.495244 -0.495278 11 O -0.485869 -0.499726 12 O -0.454556 -0.429914 13 O -0.432523 -0.432248 14 O -0.407364 -0.408011 15 O -0.356143 -0.372273 16 V 0.098744 -0.196822 17 V 0.110603 -0.195652 18 V 0.144375 -0.157220 19 V 0.150373 -0.176368 20 V 0.168913 -0.191571 21 V 0.197320 -0.234099 22 V 0.202690 -0.228369 23 V 0.215174 -0.217338 24 V 0.216795 -0.218684 25 V 0.216970 -0.213598 26 V 0.222943 -0.211827 27 V 0.239854 -0.186404 28 V 0.249932 -0.217278 29 V 0.255197 -0.229376 Total kinetic energy from orbitals=-1.853469279545D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C4H9N1|VL915|23-Feb-2018| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-1.6613854287,1.0391197296,- 0.7371894102|C,-0.1291890811,1.0665564014,-0.7269423064|H,-2.156120941 9,0.7473968416,-1.6761803146|H,0.3881899308,0.7929436363,-1.659156988| N,-0.9186781649,2.3386449138,-0.6763189498|H,-0.9227067093,2.885371734 ,-1.5373007463|C,0.6698367233,0.7165724508,0.4999889024|H,0.6703581311 ,-0.3661743547,0.6720269665|H,1.7096913007,1.0529201973,0.4042422131|H ,0.2626357024,1.198502605,1.4016642119|C,-2.4637286188,0.6605002735,0. 4790292926|H,-3.513711624,0.9588808322,0.3690245223|H,-2.4273122847,-0 .4215316643,0.6517087411|H,-2.0865263048,1.1569724735,1.3858465553||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.024602|RMSD=4.383e-009|RMSF=1.73 9e-006|Dipole=0.013587,-0.5921894,-0.4471279|PG=C01 [X(C4H9N1)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:01:19 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\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\reactant mininmum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6613854287,1.0391197296,-0.7371894102 C,0,-0.1291890811,1.0665564014,-0.7269423064 H,0,-2.1561209419,0.7473968416,-1.6761803146 H,0,0.3881899308,0.7929436363,-1.659156988 N,0,-0.9186781649,2.3386449138,-0.6763189498 H,0,-0.9227067093,2.885371734,-1.5373007463 C,0,0.6698367233,0.7165724508,0.4999889024 H,0,0.6703581311,-0.3661743547,0.6720269665 H,0,1.7096913007,1.0529201973,0.4042422131 H,0,0.2626357024,1.198502605,1.4016642119 C,0,-2.4637286188,0.6605002735,0.4790292926 H,0,-3.513711624,0.9588808322,0.3690245223 H,0,-2.4273122847,-0.4215316643,0.6517087411 H,0,-2.0865263048,1.1569724735,1.3858465553 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1007 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.498 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5054 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1007 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.498 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.5054 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0199 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0971 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.1005 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0963 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1005 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.3765 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 122.1388 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.171 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 112.5186 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 116.7174 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 117.3768 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 122.1377 calculate D2E/DX2 analytically ! ! A8 A(4,2,5) 119.1717 calculate D2E/DX2 analytically ! ! A9 A(4,2,7) 112.5181 calculate D2E/DX2 analytically ! ! A10 A(5,2,7) 116.7182 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 115.389 calculate D2E/DX2 analytically ! ! A12 A(2,5,6) 115.3889 calculate D2E/DX2 analytically ! ! A13 A(2,7,8) 110.9619 calculate D2E/DX2 analytically ! ! A14 A(2,7,9) 111.1416 calculate D2E/DX2 analytically ! ! A15 A(2,7,10) 111.6888 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.423 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 107.704 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 106.736 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 111.1417 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 110.9633 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 111.6891 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.422 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 106.7363 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 107.7029 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0009 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -146.5787 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,4) 146.5795 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,7) 0.0017 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,6) 0.1151 calculate D2E/DX2 analytically ! ! D6 D(11,1,5,6) -140.4192 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 164.4401 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -74.83 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 45.3571 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -47.5283 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 73.2016 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -166.6113 calculate D2E/DX2 analytically ! ! D13 D(5,1,11,12) 95.5439 calculate D2E/DX2 analytically ! ! D14 D(5,1,11,13) -143.7262 calculate D2E/DX2 analytically ! ! D15 D(5,1,11,14) -23.5391 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,6) -0.115 calculate D2E/DX2 analytically ! ! D17 D(7,2,5,6) 140.4206 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) 74.8644 calculate D2E/DX2 analytically ! ! D19 D(1,2,7,9) -164.4054 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,10) -45.3231 calculate D2E/DX2 analytically ! ! D21 D(4,2,7,8) -73.165 calculate D2E/DX2 analytically ! ! D22 D(4,2,7,9) 47.5652 calculate D2E/DX2 analytically ! ! D23 D(4,2,7,10) 166.6475 calculate D2E/DX2 analytically ! ! D24 D(5,2,7,8) 143.7612 calculate D2E/DX2 analytically ! ! D25 D(5,2,7,9) -95.5086 calculate D2E/DX2 analytically ! ! D26 D(5,2,7,10) 23.5737 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661385 1.039120 -0.737189 2 6 0 -0.129189 1.066556 -0.726942 3 1 0 -2.156121 0.747397 -1.676180 4 1 0 0.388190 0.792944 -1.659157 5 7 0 -0.918678 2.338645 -0.676319 6 1 0 -0.922707 2.885372 -1.537301 7 6 0 0.669837 0.716572 0.499989 8 1 0 0.670358 -0.366174 0.672027 9 1 0 1.709691 1.052920 0.404242 10 1 0 0.262636 1.198503 1.401664 11 6 0 -2.463729 0.660500 0.479029 12 1 0 -3.513712 0.958881 0.369025 13 1 0 -2.427312 -0.421532 0.651709 14 1 0 -2.086526 1.156972 1.385847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532476 0.000000 3 H 1.100713 2.260834 0.000000 4 H 2.260837 1.100713 2.544775 0.000000 5 N 1.498027 1.498020 2.250124 2.250126 0.000000 6 H 2.143472 2.143465 2.472152 2.472156 1.019910 7 C 2.658805 1.505421 3.566889 2.178777 2.556990 8 H 3.065578 2.156179 3.839675 2.618700 3.414545 9 H 3.559103 2.158992 4.400683 2.464056 3.119139 10 H 2.881311 2.168387 3.940432 3.090124 2.648290 11 C 1.505422 2.658820 2.178785 3.566906 2.556986 12 H 2.158995 3.559175 2.463867 4.400669 3.119405 13 H 2.156197 3.065364 2.618970 3.839545 3.414412 14 H 2.168390 2.881531 3.090082 3.940658 2.648159 6 7 8 9 10 6 H 0.000000 7 C 3.374972 0.000000 8 H 4.241643 1.096329 0.000000 9 H 3.749265 1.097085 1.779256 0.000000 10 H 3.589997 1.100494 1.773928 1.763523 0.000000 11 C 3.374965 3.134137 3.303605 4.192496 2.928099 12 H 3.749500 4.192606 4.399321 5.224368 3.922316 13 H 4.241605 3.303125 3.098232 4.398869 3.228431 14 H 3.589795 2.928521 3.229540 3.922454 2.349582 11 12 13 14 11 C 0.000000 12 H 1.097085 0.000000 13 H 1.096329 1.779245 0.000000 14 H 1.100493 1.763526 1.773913 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 0.766231 0.358984 0.412718 2 6 0 -0.766246 0.358991 0.412703 3 1 0 1.272372 0.884272 1.237013 4 1 0 -1.272404 0.884268 1.236995 5 7 0 -0.000001 1.154863 -0.598989 6 1 0 -0.000002 2.164196 -0.452482 7 6 0 -1.567064 -0.804904 -0.107230 8 1 0 -1.549361 -1.641045 0.601637 9 1 0 -2.612107 -0.519936 -0.281219 10 1 0 -1.174587 -1.171979 -1.067598 11 6 0 1.567073 -0.804889 -0.107229 12 1 0 2.612261 -0.520071 -0.280602 13 1 0 1.548871 -1.641287 0.601321 14 1 0 1.174995 -1.171559 -1.067912 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4197103 4.4559808 3.3686369 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.447966115077 0.678382195677 0.779923405860 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.447994280699 0.678394596662 0.779896386111 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.404434475565 1.671031640782 2.337616644381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.404494205614 1.671024988457 2.337582166412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom N5 Shell 5 SP 6 bf 11 - 14 -0.000002182893 2.182375697310 -1.131925025682 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -0.000003101277 4.089737446382 -0.855067096827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.961321184126 -1.521047445234 -0.202635660850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -2.927867204290 -3.101125313760 1.136928953677 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.936166989296 -0.982535798781 -0.531427789616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.219647827505 -2.214718901226 -2.017467140248 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.961339533197 -1.521019767054 -0.202634033262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 4.936457821035 -0.982792688580 -0.530261682629 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.926942034676 -3.101583720945 1.136332362196 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 2.220419176260 -2.213925013805 -2.018061824718 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 119.2033029347 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\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\reactant mininmum.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) = 0.246020132825E-01 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.33D-01 Max=1.65D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=2.49D-02 Max=9.83D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.48D-03 Max=2.19D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.94D-04 Max=2.67D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.03D-05 Max=2.55D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=6.56D-06 Max=3.63D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=7.89D-07 Max=4.49D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 7 RMS=9.68D-08 Max=4.18D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=6.45D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=1.31D-09 Max=7.91D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 33.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18879 -0.95579 -0.94528 -0.78998 -0.70840 Alpha occ. eigenvalues -- -0.66560 -0.54060 -0.53092 -0.53060 -0.49524 Alpha occ. eigenvalues -- -0.48587 -0.45456 -0.43252 -0.40736 -0.35614 Alpha virt. eigenvalues -- 0.09874 0.11060 0.14437 0.15037 0.16891 Alpha virt. eigenvalues -- 0.19732 0.20269 0.21517 0.21679 0.21697 Alpha virt. eigenvalues -- 0.22294 0.23985 0.24993 0.25520 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18879 -0.95579 -0.94528 -0.78998 -0.70840 1 1 C 1S 0.40897 0.17155 0.27911 -0.32381 -0.37764 2 1PX -0.16363 0.08935 0.17552 0.14219 -0.17599 3 1PY 0.08379 -0.20871 -0.08238 -0.01870 -0.12742 4 1PZ -0.09639 0.02034 -0.03197 -0.17071 -0.05763 5 2 C 1S 0.40897 0.17156 -0.27911 -0.32380 0.37764 6 1PX 0.16363 -0.08936 0.17551 -0.14219 -0.17599 7 1PY 0.08379 -0.20872 0.08238 -0.01870 0.12742 8 1PZ -0.09638 0.02034 0.03196 -0.17071 0.05763 9 3 H 1S 0.13212 0.06376 0.13677 -0.19010 -0.29148 10 4 H 1S 0.13212 0.06377 -0.13677 -0.19009 0.29149 11 5 N 1S 0.61477 -0.35693 0.00000 0.40484 0.00000 12 1PX 0.00000 0.00000 0.11388 0.00000 -0.25210 13 1PY -0.06546 -0.15208 0.00000 0.28433 0.00000 14 1PZ 0.23382 -0.05537 0.00000 -0.14429 0.00000 15 6 H 1S 0.21443 -0.20118 0.00000 0.29568 0.00000 16 7 C 1S 0.12832 0.44383 -0.47697 0.22155 -0.20695 17 1PX 0.05739 0.02548 0.00440 -0.09517 0.09725 18 1PY 0.05927 0.00594 -0.04741 -0.10667 0.23933 19 1PZ 0.00942 0.02292 -0.02733 -0.08619 0.10025 20 8 H 1S 0.04387 0.20977 -0.20675 0.11629 -0.16536 21 9 H 1S 0.04250 0.18923 -0.22364 0.14418 -0.12421 22 10 H 1S 0.06055 0.19879 -0.18707 0.14680 -0.16653 23 11 C 1S 0.12832 0.44381 0.47700 0.22155 0.20694 24 1PX -0.05739 -0.02548 0.00440 0.09517 0.09726 25 1PY 0.05926 0.00593 0.04740 -0.10667 -0.23933 26 1PZ 0.00942 0.02292 0.02733 -0.08619 -0.10025 27 12 H 1S 0.04249 0.18922 0.22366 0.14416 0.12420 28 13 H 1S 0.04388 0.20976 0.20674 0.11629 0.16538 29 14 H 1S 0.06055 0.19877 0.18709 0.14681 0.16651 6 7 8 9 10 O O O O O Eigenvalues -- -0.66560 -0.54060 -0.53092 -0.53060 -0.49524 1 1 C 1S 0.07295 0.00036 0.07872 -0.01198 -0.07095 2 1PX 0.23375 0.19992 0.26532 0.05304 0.01251 3 1PY 0.11373 0.18666 -0.32323 -0.09229 0.16856 4 1PZ 0.34081 -0.13222 -0.13146 0.29514 0.12751 5 2 C 1S 0.07295 0.00038 0.07869 0.01213 0.07093 6 1PX -0.23376 -0.19990 -0.26542 0.05263 0.01257 7 1PY 0.11373 0.18669 -0.32339 0.09162 -0.16860 8 1PZ 0.34081 -0.13233 -0.13092 -0.29532 -0.12754 9 3 H 1S 0.30262 0.06325 -0.04698 0.13969 0.10219 10 4 H 1S 0.30262 0.06320 -0.04671 -0.13979 -0.10225 11 5 N 1S -0.06117 0.00068 0.13517 0.00012 0.00003 12 1PX 0.00000 -0.00007 0.00036 -0.39045 -0.06950 13 1PY 0.47169 -0.21746 0.08107 0.00013 -0.00004 14 1PZ -0.01673 0.05961 -0.28178 -0.00027 0.00000 15 6 H 1S 0.29161 -0.15976 0.10098 0.00013 -0.00002 16 7 C 1S 0.02178 0.00790 -0.01270 0.01099 0.03298 17 1PX -0.14348 -0.30997 0.20741 0.02127 0.50767 18 1PY 0.01214 0.30058 0.35749 0.16999 -0.11399 19 1PZ 0.14226 -0.19000 0.16537 -0.40044 0.04436 20 8 H 1S 0.06263 -0.24827 -0.12316 -0.26420 0.10607 21 9 H 1S 0.08561 0.28367 -0.09966 0.06774 -0.36623 22 10 H 1S -0.10440 -0.02906 -0.13715 0.20353 0.13437 23 11 C 1S 0.02178 0.00789 -0.01267 -0.01101 -0.03298 24 1PX 0.14348 0.31002 -0.20746 0.02076 0.50776 25 1PY 0.01215 0.30055 0.35780 -0.16944 0.11396 26 1PZ 0.14226 -0.18985 0.16464 0.40078 -0.04413 27 12 H 1S 0.08567 0.28361 -0.09953 -0.06786 0.36629 28 13 H 1S 0.06256 -0.24830 -0.12366 0.26399 -0.10612 29 14 H 1S -0.10439 -0.02896 -0.13676 -0.20387 -0.13438 11 12 13 14 15 O O O O O Eigenvalues -- -0.48587 -0.45456 -0.43252 -0.40736 -0.35614 1 1 C 1S -0.04093 0.02035 -0.00393 0.05342 -0.00691 2 1PX -0.05458 -0.07646 -0.08260 -0.38964 0.15926 3 1PY -0.00745 0.38324 0.09640 -0.26805 0.11930 4 1PZ -0.09620 0.13035 -0.30498 0.08087 -0.27226 5 2 C 1S -0.04096 -0.02035 0.00393 0.05342 -0.00691 6 1PX 0.05459 -0.07646 -0.08256 0.38964 -0.15926 7 1PY -0.00735 -0.38325 -0.09643 -0.26803 0.11929 8 1PZ -0.09618 -0.13035 0.30498 0.08085 -0.27227 9 3 H 1S -0.10616 0.22079 -0.19058 -0.20067 -0.10059 10 4 H 1S -0.10613 -0.22079 0.19055 -0.20068 -0.10060 11 5 N 1S 0.11730 0.00000 -0.00001 -0.19273 -0.32536 12 1PX -0.00002 0.26086 0.53944 -0.00003 0.00000 13 1PY -0.21851 0.00000 0.00001 0.32606 0.21546 14 1PZ 0.02193 -0.00001 0.00002 0.13146 0.71231 15 6 H 1S -0.14084 0.00000 0.00001 0.23895 0.14674 16 7 C 1S 0.00560 0.04729 0.00626 0.01599 0.04783 17 1PX -0.25372 0.02099 0.11843 -0.17351 0.11826 18 1PY -0.04262 0.41116 0.05770 0.16543 0.05213 19 1PZ 0.43074 0.14811 -0.31686 -0.05147 0.08791 20 8 H 1S 0.23137 -0.14493 -0.19663 -0.13175 0.04776 21 9 H 1S 0.12058 0.07303 -0.03334 0.19074 -0.07544 22 10 H 1S -0.33782 -0.16463 0.22684 -0.06037 -0.02869 23 11 C 1S 0.00561 -0.04730 -0.00626 0.01599 0.04783 24 1PX 0.25346 0.02101 0.11846 0.17348 -0.11825 25 1PY -0.04269 -0.41114 -0.05769 0.16544 0.05213 26 1PZ 0.43077 -0.14812 0.31690 -0.05151 0.08789 27 12 H 1S 0.12059 -0.07304 0.03352 0.19070 -0.07541 28 13 H 1S 0.23126 0.14501 0.19654 -0.13186 0.04778 29 14 H 1S -0.33778 0.16455 -0.22694 -0.06022 -0.02874 16 17 18 19 20 V V V V V Eigenvalues -- 0.09874 0.11060 0.14437 0.15037 0.16891 1 1 C 1S 0.09353 -0.19351 -0.21361 -0.14455 -0.41066 2 1PX -0.37004 0.10662 0.50046 -0.16844 -0.00255 3 1PY -0.34325 -0.24912 -0.25159 0.36431 0.21614 4 1PZ 0.34495 0.33221 0.08997 0.18936 0.20776 5 2 C 1S -0.09353 -0.19349 0.21360 -0.14457 0.41066 6 1PX -0.37005 -0.10658 0.50048 0.16836 -0.00255 7 1PY 0.34322 -0.24913 0.25164 0.36429 -0.21615 8 1PZ -0.34494 0.33223 -0.08995 0.18936 -0.20775 9 3 H 1S 0.00228 -0.00909 -0.00832 -0.15891 0.07935 10 4 H 1S -0.00228 -0.00909 0.00830 -0.15892 -0.07935 11 5 N 1S 0.00001 0.36483 -0.00001 0.02597 0.00000 12 1PX 0.45149 -0.00001 0.37571 -0.00002 0.24174 13 1PY 0.00000 -0.09456 0.00000 0.07719 0.00000 14 1PZ 0.00003 0.53942 -0.00002 -0.11252 0.00000 15 6 H 1S -0.00001 -0.31452 0.00000 -0.15086 0.00000 16 7 C 1S 0.01640 0.03052 0.06439 0.16410 -0.15097 17 1PX 0.00770 0.02207 0.13693 0.22599 -0.20494 18 1PY 0.02968 0.02454 0.15330 0.35161 -0.32679 19 1PZ 0.00226 0.02308 0.05128 0.16012 -0.15865 20 8 H 1S 0.08086 -0.08832 0.05404 0.04705 -0.02601 21 9 H 1S -0.08797 0.00447 0.09586 0.02767 -0.00602 22 10 H 1S -0.01005 0.04832 -0.02700 0.07508 -0.09211 23 11 C 1S -0.01641 0.03052 -0.06437 0.16411 0.15098 24 1PX 0.00771 -0.02207 0.13690 -0.22601 -0.20494 25 1PY -0.02969 0.02454 -0.15325 0.35162 0.32678 26 1PZ -0.00226 0.02307 -0.05127 0.16013 0.15866 27 12 H 1S 0.08794 0.00442 -0.09589 0.02768 0.00599 28 13 H 1S -0.08089 -0.08829 -0.05399 0.04707 0.02604 29 14 H 1S 0.01012 0.04835 0.02699 0.07506 0.09211 21 22 23 24 25 V V V V V Eigenvalues -- 0.19732 0.20269 0.21517 0.21679 0.21697 1 1 C 1S -0.32597 0.22388 -0.02999 -0.11918 -0.00823 2 1PX -0.20556 0.11234 -0.01795 -0.08715 0.07536 3 1PY -0.08402 0.20430 -0.04944 -0.04685 0.06805 4 1PZ -0.15755 0.29221 0.02855 -0.05804 -0.02759 5 2 C 1S -0.32592 -0.22397 -0.02993 -0.11911 0.00899 6 1PX 0.20556 0.11240 0.01781 0.08759 0.07480 7 1PY -0.08398 -0.20433 -0.04932 -0.04724 -0.06777 8 1PZ -0.15750 -0.29223 0.02868 -0.05780 0.02799 9 3 H 1S 0.46068 -0.49492 0.03321 0.15586 -0.03397 10 4 H 1S 0.46059 0.49503 0.03297 0.15599 0.03296 11 5 N 1S -0.03608 0.00000 0.03915 -0.05489 0.00018 12 1PX 0.00001 -0.01654 0.00000 -0.00010 -0.03031 13 1PY -0.09089 -0.00001 0.02988 -0.14260 0.00045 14 1PZ 0.05413 0.00001 0.04519 0.01689 -0.00004 15 6 H 1S 0.11704 0.00002 -0.06217 0.18642 -0.00059 16 7 C 1S 0.03722 -0.00087 -0.01398 0.02379 -0.02575 17 1PX 0.20777 0.09444 -0.12776 -0.31330 -0.24796 18 1PY 0.05861 -0.05023 0.26256 0.15898 0.28724 19 1PZ -0.00838 -0.10072 -0.35030 0.23417 -0.25114 20 8 H 1S 0.01020 0.02983 0.44240 -0.04596 0.40569 21 9 H 1S 0.17078 0.09558 -0.24170 -0.33075 -0.33737 22 10 H 1S -0.13038 -0.18262 -0.16670 0.36005 -0.02276 23 11 C 1S 0.03723 0.00089 -0.01396 0.02394 0.02557 24 1PX -0.20784 0.09446 0.12803 0.31178 -0.24985 25 1PY 0.05857 0.05032 0.26272 0.15716 -0.28811 26 1PZ -0.00840 0.10065 -0.35028 0.23580 0.24946 27 12 H 1S 0.17089 -0.09571 -0.24179 -0.32879 0.33916 28 13 H 1S 0.01008 -0.02963 0.44253 -0.04830 -0.40526 29 14 H 1S -0.13039 0.18256 -0.16682 0.36014 0.02069 26 27 28 29 V V V V Eigenvalues -- 0.22294 0.23985 0.24993 0.25520 1 1 C 1S 0.02310 -0.02276 -0.04662 -0.01059 2 1PX 0.12576 0.09949 0.00209 -0.03341 3 1PY 0.05002 -0.01421 0.06276 0.08503 4 1PZ 0.14260 0.17267 0.12386 0.07410 5 2 C 1S -0.02311 -0.02276 -0.04663 0.01059 6 1PX 0.12577 -0.09950 -0.00208 -0.03340 7 1PY -0.05005 -0.01421 0.06277 -0.08502 8 1PZ -0.14259 0.17267 0.12386 -0.07408 9 3 H 1S -0.16522 -0.12790 -0.06025 -0.03870 10 4 H 1S 0.16524 -0.12790 -0.06026 0.03869 11 5 N 1S 0.00001 -0.09621 -0.05579 0.00000 12 1PX 0.04751 0.00000 0.00000 0.01642 13 1PY 0.00001 -0.52189 -0.31328 -0.00002 14 1PZ 0.00001 0.06456 0.00184 0.00000 15 6 H 1S -0.00001 0.57010 0.32844 0.00002 16 7 C 1S 0.09034 -0.21617 0.39683 -0.43603 17 1PX -0.29119 0.09763 -0.02412 0.03751 18 1PY -0.00061 0.07694 -0.08495 0.09928 19 1PZ 0.29647 -0.00634 -0.09105 0.12603 20 8 H 1S -0.24396 0.17081 -0.22206 0.23298 21 9 H 1S -0.28652 0.18911 -0.23322 0.25831 22 10 H 1S 0.33153 0.10313 -0.30517 0.38223 23 11 C 1S -0.09037 -0.21617 0.39678 0.43607 24 1PX -0.29105 -0.09762 0.02409 0.03754 25 1PY 0.00079 0.07696 -0.08495 -0.09927 26 1PZ -0.29660 -0.00636 -0.09105 -0.12604 27 12 H 1S 0.28654 0.18912 -0.23313 -0.25831 28 13 H 1S 0.24399 0.17081 -0.22204 -0.23303 29 14 H 1S -0.33152 0.10314 -0.30515 -0.38227 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08751 2 1PX 0.06678 0.95512 3 1PY -0.01142 0.06977 1.01089 4 1PZ 0.09612 -0.04189 0.03758 0.99479 5 2 C 1S 0.18303 -0.38398 -0.09820 0.07978 1.08751 6 1PX 0.38398 -0.64555 -0.19794 0.18967 -0.06678 7 1PY -0.09821 0.19794 0.14661 -0.06192 -0.01141 8 1PZ 0.07979 -0.18969 -0.06193 0.12372 0.09612 9 3 H 1S 0.56763 0.35757 0.40351 0.59384 -0.01059 10 4 H 1S -0.01060 0.02627 0.01751 -0.02062 0.56763 11 5 N 1S 0.10486 -0.07268 0.15976 -0.22516 0.10486 12 1PX 0.27963 -0.04327 0.39783 -0.48752 -0.27964 13 1PY -0.15869 0.09010 -0.10459 0.24457 -0.15869 14 1PZ 0.22135 -0.13894 0.36750 -0.32214 0.22135 15 6 H 1S 0.00824 -0.02009 -0.04076 0.04990 0.00824 16 7 C 1S 0.00251 0.00822 0.02469 -0.01302 0.22856 17 1PX -0.01421 0.03783 0.02575 -0.02778 0.27301 18 1PY 0.01947 0.00113 0.02299 -0.01468 0.37720 19 1PZ -0.00309 0.01933 0.01216 -0.00977 0.15505 20 8 H 1S -0.01515 0.02838 0.00692 -0.00521 -0.00807 21 9 H 1S 0.03741 -0.06678 -0.02743 0.02314 -0.00764 22 10 H 1S -0.00366 0.00463 0.00483 -0.00599 0.01859 23 11 C 1S 0.22857 0.20998 -0.33107 -0.16854 0.00251 24 1PX -0.27302 -0.11885 0.33574 0.15506 0.01421 25 1PY 0.37719 0.31754 -0.38389 -0.25185 0.01947 26 1PZ 0.15506 0.13216 -0.22778 -0.00343 -0.00309 27 12 H 1S -0.00765 0.01814 0.00842 -0.00619 0.03741 28 13 H 1S -0.00806 -0.00166 -0.01612 0.02376 -0.01516 29 14 H 1S 0.01859 -0.00644 0.00744 -0.01479 -0.00365 6 7 8 9 10 6 1PX 0.95512 7 1PY -0.06977 1.01089 8 1PZ 0.04189 0.03758 0.99479 9 3 H 1S -0.02627 0.01751 -0.02062 0.87159 10 4 H 1S -0.35758 0.40351 0.59384 -0.00325 0.87159 11 5 N 1S 0.07269 0.15976 -0.22516 0.03132 0.03132 12 1PX -0.04328 -0.39783 0.48752 -0.03561 0.03561 13 1PY -0.09010 -0.10459 0.24457 -0.02222 -0.02222 14 1PZ 0.13895 0.36749 -0.32212 -0.06734 -0.06734 15 6 H 1S 0.02009 -0.04076 0.04990 -0.03010 -0.03010 16 7 C 1S -0.20997 -0.33107 -0.16854 0.02289 -0.01407 17 1PX -0.11884 -0.33574 -0.15505 0.02710 -0.00952 18 1PY -0.31754 -0.38391 -0.25185 0.03220 -0.03022 19 1PZ -0.13215 -0.22778 -0.00343 0.01368 -0.02100 20 8 H 1S 0.00165 -0.01612 0.02377 0.00500 0.00771 21 9 H 1S -0.01814 0.00842 -0.00621 -0.00909 -0.00967 22 10 H 1S 0.00645 0.00743 -0.01478 0.00435 0.06206 23 11 C 1S -0.00823 0.02469 -0.01302 -0.01407 0.02289 24 1PX 0.03783 -0.02575 0.02778 0.00952 -0.02710 25 1PY -0.00113 0.02299 -0.01468 -0.03022 0.03220 26 1PZ -0.01933 0.01216 -0.00977 -0.02100 0.01368 27 12 H 1S 0.06678 -0.02743 0.02314 -0.00969 -0.00909 28 13 H 1S -0.02840 0.00693 -0.00522 0.00774 0.00500 29 14 H 1S -0.00460 0.00482 -0.00598 0.06205 0.00435 11 12 13 14 15 11 5 N 1S 1.69602 12 1PX 0.00001 1.18569 13 1PY -0.09494 0.00000 1.17019 14 1PZ -0.37290 0.00000 0.19988 1.37387 15 6 H 1S 0.41745 0.00000 0.84282 0.21721 0.78621 16 7 C 1S -0.02171 0.01395 0.01784 0.02688 0.03519 17 1PX -0.02104 0.00372 0.01236 0.01416 0.03857 18 1PY -0.02983 0.02859 0.01749 0.00761 0.04960 19 1PZ 0.01608 -0.01468 0.00239 0.03693 0.00068 20 8 H 1S 0.03100 -0.05995 -0.02284 0.04512 -0.02003 21 9 H 1S 0.00074 0.01170 -0.00068 -0.00765 0.00159 22 10 H 1S -0.01019 0.02250 0.00296 -0.03040 0.01144 23 11 C 1S -0.02171 -0.01395 0.01784 0.02688 0.03519 24 1PX 0.02104 0.00372 -0.01236 -0.01416 -0.03857 25 1PY -0.02983 -0.02859 0.01749 0.00761 0.04960 26 1PZ 0.01608 0.01468 0.00239 0.03692 0.00067 27 12 H 1S 0.00075 -0.01167 -0.00069 -0.00763 0.00158 28 13 H 1S 0.03099 0.05994 -0.02284 0.04512 -0.02003 29 14 H 1S -0.01020 -0.02252 0.00296 -0.03043 0.01145 16 17 18 19 20 16 7 C 1S 1.07926 17 1PX -0.02535 1.12654 18 1PY -0.03879 -0.06902 1.07784 19 1PZ -0.01610 -0.03726 -0.02779 1.16617 20 8 H 1S 0.50456 0.02787 -0.62666 0.56393 0.84832 21 9 H 1S 0.50231 -0.79982 0.24734 -0.11747 0.02140 22 10 H 1S 0.49505 0.32367 -0.26663 -0.73569 0.02673 23 11 C 1S -0.01605 -0.01128 -0.00278 0.00645 0.00318 24 1PX 0.01127 0.00212 0.00596 -0.00572 -0.00809 25 1PY -0.00278 -0.00596 -0.01693 -0.00727 0.00379 26 1PZ 0.00645 0.00572 -0.00727 -0.01618 0.00227 27 12 H 1S 0.00514 0.00020 -0.00163 -0.00405 -0.00259 28 13 H 1S 0.00318 0.00809 0.00379 0.00227 0.00530 29 14 H 1S -0.00097 0.00790 -0.00123 -0.00175 0.00300 21 22 23 24 25 21 9 H 1S 0.84669 22 10 H 1S 0.03055 0.82929 23 11 C 1S 0.00513 -0.00097 1.07926 24 1PX -0.00019 -0.00791 0.02535 1.12652 25 1PY -0.00163 -0.00123 -0.03879 0.06902 1.07785 26 1PZ -0.00404 -0.00176 -0.01610 0.03726 -0.02780 27 12 H 1S 0.00413 0.00048 0.50232 0.79993 0.24722 28 13 H 1S -0.00259 0.00301 0.50456 -0.02826 -0.62686 29 14 H 1S 0.00049 0.02589 0.49505 -0.32336 -0.26631 26 27 28 29 26 1PZ 1.16620 27 12 H 1S -0.11699 0.84669 28 13 H 1S 0.56369 0.02140 0.84831 29 14 H 1S -0.73594 0.03054 0.02674 0.82928 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08751 2 1PX 0.00000 0.95512 3 1PY 0.00000 0.00000 1.01089 4 1PZ 0.00000 0.00000 0.00000 0.99479 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08751 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.95512 7 1PY 0.00000 1.01089 8 1PZ 0.00000 0.00000 0.99479 9 3 H 1S 0.00000 0.00000 0.00000 0.87159 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.87159 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.69602 12 1PX 0.00000 1.18569 13 1PY 0.00000 0.00000 1.17019 14 1PZ 0.00000 0.00000 0.00000 1.37387 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.78621 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.07926 17 1PX 0.00000 1.12654 18 1PY 0.00000 0.00000 1.07784 19 1PZ 0.00000 0.00000 0.00000 1.16617 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84832 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84669 22 10 H 1S 0.00000 0.82929 23 11 C 1S 0.00000 0.00000 1.07926 24 1PX 0.00000 0.00000 0.00000 1.12652 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07785 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 1.16620 27 12 H 1S 0.00000 0.84669 28 13 H 1S 0.00000 0.00000 0.84831 29 14 H 1S 0.00000 0.00000 0.00000 0.82928 Gross orbital populations: 1 1 1 C 1S 1.08751 2 1PX 0.95512 3 1PY 1.01089 4 1PZ 0.99479 5 2 C 1S 1.08751 6 1PX 0.95512 7 1PY 1.01089 8 1PZ 0.99479 9 3 H 1S 0.87159 10 4 H 1S 0.87159 11 5 N 1S 1.69602 12 1PX 1.18569 13 1PY 1.17019 14 1PZ 1.37387 15 6 H 1S 0.78621 16 7 C 1S 1.07926 17 1PX 1.12654 18 1PY 1.07784 19 1PZ 1.16617 20 8 H 1S 0.84832 21 9 H 1S 0.84669 22 10 H 1S 0.82929 23 11 C 1S 1.07926 24 1PX 1.12652 25 1PY 1.07785 26 1PZ 1.16620 27 12 H 1S 0.84669 28 13 H 1S 0.84831 29 14 H 1S 0.82928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.048312 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.048313 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871586 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871586 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 5.425768 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786212 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.449821 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848316 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846685 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.829289 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.449824 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846693 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.848312 0.000000 14 H 0.000000 0.829284 Mulliken charges: 1 1 C -0.048312 2 C -0.048313 3 H 0.128414 4 H 0.128414 5 N -0.425768 6 H 0.213788 7 C -0.449821 8 H 0.151684 9 H 0.153315 10 H 0.170711 11 C -0.449824 12 H 0.153307 13 H 0.151688 14 H 0.170716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080102 2 C 0.080101 5 N -0.211980 7 C 0.025889 11 C 0.025888 APT charges: 1 1 C 0.096964 2 C 0.096972 3 H 0.086799 4 H 0.086798 5 N -0.434486 6 H 0.162753 7 C -0.586803 8 H 0.171817 9 H 0.177967 10 H 0.189115 11 C -0.586805 12 H 0.177960 13 H 0.171818 14 H 0.189121 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.183763 2 C 0.183771 5 N -0.271733 7 C -0.047904 11 C -0.047905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1193 Z= 1.8826 Tot= 1.8864 N-N= 1.192033029347D+02 E-N=-2.008474104433D+02 KE=-1.853469279605D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188793 -1.071701 2 O -0.955789 -0.942301 3 O -0.945282 -0.965004 4 O -0.789979 -0.764370 5 O -0.708396 -0.711851 6 O -0.665597 -0.640240 7 O -0.540602 -0.532173 8 O -0.530916 -0.483039 9 O -0.530595 -0.519219 10 O -0.495244 -0.495278 11 O -0.485869 -0.499726 12 O -0.454556 -0.429914 13 O -0.432523 -0.432248 14 O -0.407364 -0.408011 15 O -0.356143 -0.372273 16 V 0.098744 -0.196822 17 V 0.110603 -0.195652 18 V 0.144375 -0.157220 19 V 0.150373 -0.176368 20 V 0.168913 -0.191571 21 V 0.197320 -0.234099 22 V 0.202690 -0.228369 23 V 0.215174 -0.217338 24 V 0.216795 -0.218684 25 V 0.216970 -0.213598 26 V 0.222943 -0.211827 27 V 0.239854 -0.186404 28 V 0.249932 -0.217278 29 V 0.255197 -0.229376 Total kinetic energy from orbitals=-1.853469279605D+01 Exact polarizability: 41.183 0.000 32.786 0.000 -2.883 27.807 Approx polarizability: 26.307 0.000 22.359 0.000 -2.891 20.366 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 --- -2.3625 -2.1365 -1.8706 -0.0039 0.0463 0.3443 Low frequencies --- 79.5457 90.1168 216.7546 Diagonal vibrational polarizability: 5.9700433 6.1391028 6.4821687 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 79.5456 90.1167 216.7546 Red. masses -- 1.0362 1.0403 2.5511 Frc consts -- 0.0039 0.0050 0.0706 IR Inten -- 0.0011 0.0351 1.3235 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 0.06 0.00 2 6 0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 0.06 0.00 3 1 0.01 0.01 -0.02 0.00 -0.03 0.02 0.08 0.02 -0.04 4 1 0.01 -0.01 0.02 0.00 -0.03 0.02 -0.08 0.02 -0.04 5 7 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.10 0.02 6 1 -0.03 0.00 0.00 0.00 0.00 0.04 0.00 0.10 0.08 7 6 0.00 -0.01 0.03 -0.02 0.01 -0.02 0.23 -0.09 -0.01 8 1 -0.33 0.14 0.22 -0.38 0.15 0.15 0.26 -0.02 0.07 9 1 0.10 0.11 -0.35 0.08 0.16 -0.39 0.21 -0.27 -0.18 10 1 0.23 -0.27 0.22 0.20 -0.23 0.17 0.41 -0.13 0.08 11 6 0.00 0.01 -0.03 0.02 0.01 -0.02 -0.23 -0.09 -0.01 12 1 0.10 -0.11 0.35 -0.08 0.16 -0.39 -0.21 -0.27 -0.18 13 1 -0.33 -0.15 -0.22 0.38 0.14 0.15 -0.26 -0.02 0.07 14 1 0.23 0.28 -0.23 -0.20 -0.23 0.17 -0.41 -0.13 0.08 4 5 6 A A A Frequencies -- 316.6774 435.2511 497.6305 Red. masses -- 2.3924 2.8960 2.9160 Frc consts -- 0.1414 0.3232 0.4255 IR Inten -- 2.0394 27.0285 14.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.13 0.00 -0.04 -0.16 0.13 0.19 0.09 2 6 -0.08 0.07 -0.13 0.00 -0.04 -0.16 0.13 -0.19 -0.09 3 1 -0.18 -0.22 0.28 -0.06 -0.14 -0.03 0.07 0.20 0.09 4 1 -0.18 0.22 -0.28 0.06 -0.14 -0.03 0.07 -0.20 -0.09 5 7 0.18 0.00 0.00 0.00 0.26 0.06 0.10 0.00 0.00 6 1 0.20 0.00 0.00 0.00 0.21 0.47 -0.22 0.00 0.00 7 6 -0.02 -0.07 0.10 -0.08 -0.08 0.07 -0.12 -0.08 -0.01 8 1 0.15 0.07 0.27 0.00 0.06 0.25 -0.27 -0.07 0.01 9 1 -0.07 -0.24 0.14 -0.11 -0.11 0.18 -0.08 0.21 0.16 10 1 -0.05 -0.22 0.15 -0.22 -0.29 0.10 -0.38 -0.19 -0.06 11 6 -0.02 0.07 -0.10 0.08 -0.08 0.07 -0.12 0.08 0.01 12 1 -0.07 0.24 -0.14 0.11 -0.11 0.18 -0.08 -0.21 -0.16 13 1 0.15 -0.07 -0.27 0.00 0.06 0.25 -0.27 0.07 -0.01 14 1 -0.05 0.22 -0.15 0.22 -0.29 0.10 -0.38 0.19 0.06 7 8 9 A A A Frequencies -- 807.1368 863.3687 929.9339 Red. masses -- 3.0422 2.3796 1.1316 Frc consts -- 1.1677 1.0451 0.5766 IR Inten -- 8.8839 10.6221 8.7439 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.12 -0.03 -0.06 0.05 -0.15 0.00 0.00 -0.03 2 6 -0.19 0.12 -0.03 -0.06 -0.05 0.15 0.00 0.00 -0.03 3 1 0.26 0.14 -0.11 0.01 -0.05 -0.08 -0.32 -0.32 0.37 4 1 -0.26 0.14 -0.11 0.01 0.05 0.08 0.32 -0.32 0.37 5 7 0.00 -0.09 0.17 0.19 0.00 0.00 0.00 -0.04 0.02 6 1 0.00 -0.05 -0.15 0.42 0.00 0.00 0.00 -0.02 -0.24 7 6 -0.12 -0.04 -0.05 -0.07 -0.08 0.04 0.01 0.05 -0.02 8 1 0.14 0.05 0.06 -0.17 -0.31 -0.25 0.19 0.18 0.16 9 1 -0.19 -0.45 -0.15 -0.04 -0.14 -0.18 -0.03 -0.13 0.02 10 1 0.09 -0.05 0.04 0.21 0.24 0.01 0.02 -0.09 0.04 11 6 0.12 -0.04 -0.05 -0.07 0.08 -0.04 -0.01 0.05 -0.02 12 1 0.19 -0.45 -0.15 -0.04 0.14 0.18 0.03 -0.13 0.02 13 1 -0.14 0.05 0.06 -0.17 0.31 0.25 -0.19 0.18 0.16 14 1 -0.09 -0.05 0.04 0.21 -0.24 -0.01 -0.02 -0.09 0.04 10 11 12 A A A Frequencies -- 955.8587 992.8864 1034.7439 Red. masses -- 1.1293 1.3261 1.2821 Frc consts -- 0.6079 0.7702 0.8088 IR Inten -- 15.5723 19.1107 18.3236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.04 0.04 0.03 2 6 0.00 0.02 0.00 0.00 0.01 0.00 0.04 -0.04 -0.03 3 1 0.23 0.31 -0.34 0.23 0.01 -0.14 0.12 -0.08 0.04 4 1 0.23 -0.31 0.34 -0.23 0.01 -0.14 0.12 0.08 -0.04 5 7 0.02 0.00 0.00 0.00 -0.06 0.08 0.02 0.00 0.00 6 1 0.36 0.00 0.00 0.00 -0.05 -0.02 -0.53 0.00 0.00 7 6 -0.04 -0.01 -0.06 0.07 0.01 -0.06 -0.07 0.06 0.02 8 1 0.16 0.14 0.15 0.03 0.22 0.20 0.19 0.03 0.00 9 1 -0.09 -0.23 0.00 0.07 0.27 0.24 -0.12 -0.36 -0.17 10 1 -0.04 -0.18 0.03 -0.32 -0.30 -0.05 0.28 0.15 0.09 11 6 -0.04 0.01 0.06 -0.07 0.01 -0.06 -0.07 -0.06 -0.02 12 1 -0.09 0.23 0.00 -0.07 0.27 0.24 -0.12 0.36 0.17 13 1 0.16 -0.14 -0.15 -0.03 0.22 0.20 0.19 -0.03 0.00 14 1 -0.04 0.18 -0.03 0.32 -0.30 -0.05 0.28 -0.15 -0.09 13 14 15 A A A Frequencies -- 1061.6949 1102.3401 1121.5193 Red. masses -- 1.4587 1.7694 2.5496 Frc consts -- 0.9688 1.2668 1.8894 IR Inten -- 51.2661 0.0434 10.5317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.02 -0.01 -0.08 0.14 -0.10 0.02 0.16 2 6 0.04 -0.09 0.02 -0.01 0.08 -0.14 0.10 0.02 0.16 3 1 0.07 0.19 -0.20 0.33 0.20 -0.26 0.16 -0.03 0.01 4 1 -0.07 0.19 -0.20 0.33 -0.20 0.26 -0.16 -0.03 0.01 5 7 0.00 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.13 -0.09 6 1 0.00 -0.07 0.52 -0.06 0.00 0.00 0.00 0.16 -0.64 7 6 -0.02 0.10 -0.02 0.00 -0.04 0.08 -0.09 -0.06 -0.09 8 1 0.28 0.22 0.17 -0.18 -0.25 -0.23 0.08 0.10 0.12 9 1 -0.09 -0.28 -0.05 0.07 0.12 -0.10 -0.13 -0.26 0.03 10 1 0.13 -0.02 0.07 0.10 0.24 -0.02 -0.09 -0.25 0.01 11 6 0.02 0.10 -0.02 0.00 0.04 -0.08 0.09 -0.06 -0.09 12 1 0.09 -0.28 -0.05 0.07 -0.12 0.10 0.13 -0.26 0.03 13 1 -0.28 0.22 0.17 -0.18 0.25 0.23 -0.08 0.10 0.12 14 1 -0.13 -0.02 0.07 0.10 -0.24 0.02 0.09 -0.25 0.01 16 17 18 A A A Frequencies -- 1163.5690 1209.7082 1233.4288 Red. masses -- 1.8900 1.4410 1.5273 Frc consts -- 1.5077 1.2424 1.3690 IR Inten -- 16.3043 3.8335 65.5636 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 0.02 0.00 -0.08 -0.05 -0.04 -0.07 -0.06 2 6 0.13 0.04 -0.02 0.00 0.08 0.05 0.04 -0.07 -0.06 3 1 0.05 -0.32 0.24 0.37 -0.38 -0.07 0.30 -0.14 -0.21 4 1 0.05 0.32 -0.24 0.37 0.38 0.07 -0.30 -0.14 -0.21 5 7 -0.15 0.00 0.00 0.03 0.00 0.00 0.00 0.03 0.10 6 1 0.69 0.00 0.00 -0.49 0.00 0.00 0.00 0.07 -0.67 7 6 -0.07 -0.06 -0.01 0.00 -0.07 -0.07 -0.01 0.05 0.06 8 1 0.01 -0.10 -0.09 -0.12 -0.01 0.00 0.19 -0.02 -0.03 9 1 -0.06 -0.15 -0.12 -0.02 -0.02 0.09 0.05 0.06 -0.17 10 1 0.04 0.00 0.00 -0.13 -0.17 -0.05 0.08 0.13 0.04 11 6 -0.07 0.06 0.01 0.00 0.07 0.07 0.01 0.05 0.06 12 1 -0.06 0.15 0.12 -0.02 0.02 -0.09 -0.05 0.06 -0.17 13 1 0.01 0.10 0.09 -0.12 0.01 0.00 -0.19 -0.02 -0.03 14 1 0.04 0.00 0.00 -0.13 0.17 0.05 -0.08 0.13 0.04 19 20 21 A A A Frequencies -- 1243.7814 1250.1338 1251.0640 Red. masses -- 1.0497 1.0568 1.0727 Frc consts -- 0.9568 0.9731 0.9892 IR Inten -- 42.8664 0.5699 27.1333 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.02 3 1 -0.02 0.03 0.01 -0.01 0.02 0.01 -0.06 0.04 0.05 4 1 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 0.06 0.04 0.05 5 7 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.02 6 1 0.03 0.00 0.00 0.06 0.00 0.00 0.00 -0.01 0.14 7 6 0.04 -0.02 -0.01 0.00 0.02 -0.04 -0.03 -0.01 0.02 8 1 -0.36 0.21 0.26 -0.25 -0.06 -0.10 0.42 -0.10 -0.11 9 1 -0.06 -0.27 0.04 -0.10 -0.07 0.48 0.11 0.22 -0.37 10 1 -0.08 0.36 -0.19 0.36 -0.10 0.17 -0.21 -0.20 0.00 11 6 0.04 0.02 0.01 0.00 -0.02 0.04 0.03 -0.01 0.02 12 1 -0.06 0.27 -0.04 -0.10 0.07 -0.48 -0.11 0.22 -0.37 13 1 -0.36 -0.21 -0.26 -0.25 0.06 0.10 -0.42 -0.10 -0.11 14 1 -0.08 -0.36 0.19 0.36 0.10 -0.17 0.21 -0.20 0.00 22 23 24 A A A Frequencies -- 1258.5732 1278.3069 1330.8378 Red. masses -- 1.0624 1.1591 1.4722 Frc consts -- 0.9915 1.1160 1.5362 IR Inten -- 42.4405 16.2893 54.6547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.04 -0.01 0.04 -0.06 -0.02 2 6 0.00 0.00 0.01 0.02 -0.04 -0.01 0.04 0.06 0.02 3 1 0.05 -0.07 0.02 -0.43 0.49 -0.08 -0.18 0.14 0.01 4 1 -0.05 -0.07 0.02 0.43 0.49 -0.08 -0.18 -0.14 -0.01 5 7 0.00 0.00 -0.02 0.00 0.02 0.09 0.02 0.00 0.00 6 1 0.00 -0.01 0.06 0.00 0.04 -0.31 -0.17 0.00 0.00 7 6 0.02 -0.03 0.02 0.01 -0.02 -0.01 -0.07 -0.09 -0.03 8 1 -0.09 0.20 0.26 -0.02 0.03 0.04 0.21 0.15 0.22 9 1 0.03 -0.12 -0.29 0.01 -0.02 -0.04 0.04 0.35 0.11 10 1 -0.31 0.34 -0.25 -0.08 0.00 -0.06 0.30 0.26 0.00 11 6 -0.02 -0.03 0.02 -0.01 -0.02 -0.01 -0.07 0.09 0.03 12 1 -0.03 -0.12 -0.29 -0.01 -0.02 -0.04 0.04 -0.35 -0.11 13 1 0.09 0.20 0.26 0.02 0.03 0.04 0.21 -0.15 -0.22 14 1 0.31 0.34 -0.25 0.08 0.00 -0.06 0.30 -0.26 0.00 25 26 27 A A A Frequencies -- 1336.4865 1338.1572 1533.4207 Red. masses -- 1.4540 1.2296 7.2236 Frc consts -- 1.5302 1.2973 10.0075 IR Inten -- 3.9465 96.0689 14.8849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 0.04 0.00 -0.01 0.00 0.40 -0.22 0.10 2 6 -0.07 -0.11 -0.04 0.00 -0.01 0.00 -0.40 -0.22 0.10 3 1 0.39 -0.31 -0.01 0.03 -0.02 0.00 0.03 0.10 0.08 4 1 0.39 0.31 0.01 -0.03 -0.02 0.00 -0.03 0.10 0.08 5 7 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.21 6 1 0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.19 -0.44 7 6 0.01 0.00 -0.01 0.06 0.08 0.03 0.07 0.06 0.01 8 1 0.14 0.15 0.18 -0.23 -0.18 -0.25 0.11 0.09 0.12 9 1 0.05 0.24 0.08 -0.05 -0.37 -0.13 0.04 0.22 0.08 10 1 0.15 0.16 -0.02 -0.33 -0.28 0.01 -0.02 -0.03 0.00 11 6 0.01 0.00 0.01 -0.06 0.08 0.03 -0.07 0.06 0.01 12 1 0.05 -0.24 -0.08 0.05 -0.37 -0.13 -0.04 0.22 0.08 13 1 0.14 -0.15 -0.18 0.23 -0.18 -0.25 -0.11 0.09 0.12 14 1 0.15 -0.16 0.02 0.33 -0.28 0.01 0.02 -0.03 0.00 28 29 30 A A A Frequencies -- 2686.6316 2690.0713 2699.0968 Red. masses -- 1.0810 1.0819 1.0873 Frc consts -- 4.5973 4.6128 4.6668 IR Inten -- 30.4815 40.9637 23.0932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.10 -0.09 -0.16 0.09 0.09 0.14 -0.01 -0.01 -0.02 4 1 -0.10 0.10 0.16 -0.09 0.09 0.14 -0.01 0.01 0.02 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.04 0.01 0.04 -0.04 0.01 0.04 -0.03 0.04 -0.04 8 1 -0.02 0.14 -0.09 -0.02 0.11 -0.07 -0.01 -0.42 0.34 9 1 0.33 -0.08 0.08 0.36 -0.09 0.08 0.41 -0.09 0.05 10 1 0.18 -0.20 -0.48 0.17 -0.19 -0.48 -0.05 0.06 0.08 11 6 -0.04 -0.01 -0.04 0.04 0.01 0.04 -0.03 -0.04 0.04 12 1 0.33 0.08 -0.08 -0.36 -0.09 0.08 0.42 0.09 -0.05 13 1 -0.02 -0.14 0.09 0.02 0.11 -0.07 -0.01 0.43 -0.35 14 1 0.18 0.20 0.48 -0.17 -0.19 -0.48 -0.05 -0.06 -0.08 31 32 33 A A A Frequencies -- 2700.5025 2718.0567 2725.2700 Red. masses -- 1.0877 1.0685 1.0708 Frc consts -- 4.6734 4.6508 4.6856 IR Inten -- 89.9836 65.3136 60.9517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.02 -0.03 -0.02 -0.02 -0.04 2 6 0.00 0.00 0.00 -0.03 0.02 0.03 0.02 -0.02 -0.04 3 1 0.00 0.00 0.00 0.31 0.32 0.51 0.32 0.32 0.51 4 1 0.00 0.00 0.00 0.31 -0.32 -0.51 -0.32 0.32 0.51 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.01 7 6 -0.03 0.04 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.01 8 1 -0.01 -0.43 0.35 -0.01 0.05 -0.03 0.01 -0.05 0.03 9 1 0.39 -0.09 0.05 0.14 -0.03 0.03 -0.11 0.03 -0.03 10 1 -0.07 0.07 0.12 0.04 -0.05 -0.12 -0.04 0.05 0.11 11 6 0.03 0.04 -0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 12 1 -0.39 -0.08 0.05 0.14 0.03 -0.03 0.11 0.03 -0.03 13 1 0.01 -0.43 0.35 -0.01 -0.05 0.03 -0.01 -0.05 0.03 14 1 0.07 0.07 0.12 0.04 0.05 0.12 0.04 0.05 0.11 34 35 36 A A A Frequencies -- 2786.5593 2788.1201 2797.2550 Red. masses -- 1.0303 1.0304 1.0672 Frc consts -- 4.7138 4.7194 4.9202 IR Inten -- 19.5998 38.1494 66.9870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.03 0.03 0.05 4 1 -0.02 0.02 0.03 0.01 -0.02 -0.02 -0.03 0.03 0.05 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 6 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.99 0.07 7 6 -0.02 -0.02 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 8 1 -0.01 0.31 -0.26 0.01 -0.31 0.26 0.00 -0.01 0.01 9 1 0.39 -0.11 0.06 -0.39 0.11 -0.06 -0.02 0.00 0.00 10 1 -0.15 0.13 0.35 0.14 -0.13 -0.35 0.00 0.00 0.00 11 6 -0.02 0.02 0.01 -0.02 0.02 0.01 0.00 0.00 0.00 12 1 0.39 0.11 -0.06 0.39 0.11 -0.06 0.02 0.00 0.00 13 1 -0.01 -0.31 0.26 -0.01 -0.31 0.26 0.00 -0.01 0.01 14 1 -0.14 -0.13 -0.35 -0.14 -0.13 -0.35 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 243.23608 405.01548 535.74821 X 1.00000 0.00000 0.00000 Y 0.00000 0.99851 0.05457 Z 0.00000 -0.05457 0.99851 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.35609 0.21385 0.16167 Rotational constants (GHZ): 7.41971 4.45598 3.36864 Zero-point vibrational energy 302203.6 (Joules/Mol) 72.22838 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.45 129.66 311.86 455.63 626.23 (Kelvin) 715.98 1161.29 1242.19 1337.97 1375.27 1428.54 1488.76 1527.54 1586.02 1613.61 1674.11 1740.50 1774.63 1789.52 1798.66 1800.00 1810.80 1839.20 1914.78 1922.90 1925.31 2206.25 3865.46 3870.41 3883.39 3885.42 3910.67 3921.05 4009.23 4011.48 4024.62 Zero-point correction= 0.115103 (Hartree/Particle) Thermal correction to Energy= 0.121429 Thermal correction to Enthalpy= 0.122373 Thermal correction to Gibbs Free Energy= 0.085366 Sum of electronic and zero-point Energies= 0.139705 Sum of electronic and thermal Energies= 0.146031 Sum of electronic and thermal Enthalpies= 0.146975 Sum of electronic and thermal Free Energies= 0.109968 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.198 21.581 77.887 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.471 Vibrational 74.420 15.620 13.716 Vibration 1 0.600 1.963 3.902 Vibration 2 0.602 1.956 3.658 Vibration 3 0.646 1.816 1.986 Vibration 4 0.704 1.642 1.327 Vibration 5 0.796 1.393 0.842 Vibration 6 0.853 1.255 0.664 Q Log10(Q) Ln(Q) Total Bot 0.542364D-39 -39.265709 -90.412637 Total V=0 0.476431D+14 13.678000 31.494759 Vib (Bot) 0.280025D-51 -51.552803 -118.704715 Vib (Bot) 1 0.258918D+01 0.413162 0.951342 Vib (Bot) 2 0.228150D+01 0.358220 0.824831 Vib (Bot) 3 0.913804D+00 -0.039147 -0.090140 Vib (Bot) 4 0.594783D+00 -0.225641 -0.519559 Vib (Bot) 5 0.398673D+00 -0.399384 -0.919615 Vib (Bot) 6 0.330965D+00 -0.480217 -1.105741 Vib (V=0) 0.245984D+02 1.390907 3.202681 Vib (V=0) 1 0.313702D+01 0.496517 1.143272 Vib (V=0) 2 0.283564D+01 0.452651 1.042268 Vib (V=0) 3 0.154165D+01 0.187986 0.432854 Vib (V=0) 4 0.127702D+01 0.106199 0.244533 Vib (V=0) 5 0.113948D+01 0.056708 0.130576 Vib (V=0) 6 0.109961D+01 0.041241 0.094960 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.822388D+05 4.915077 11.317382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004496 0.000000200 -0.000003149 2 6 0.000003725 -0.000004081 -0.000001710 3 1 -0.000000252 -0.000000007 0.000000302 4 1 0.000000302 0.000001152 -0.000000483 5 7 -0.000000718 0.000000880 0.000002534 6 1 0.000000042 -0.000000384 -0.000001123 7 6 0.000001394 0.000002263 -0.000000909 8 1 -0.000000264 -0.000001063 0.000001050 9 1 0.000001582 0.000000115 0.000000902 10 1 0.000001053 -0.000000063 0.000001870 11 6 -0.000003594 0.000001065 -0.000002082 12 1 -0.000000732 0.000000414 0.000001256 13 1 0.000001442 -0.000001758 -0.000000865 14 1 0.000000515 0.000001268 0.000002408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004496 RMS 0.000001739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006433 RMS 0.000001477 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00029 0.00038 0.01962 0.02306 0.02402 Eigenvalues --- 0.02891 0.03497 0.03563 0.03595 0.03612 Eigenvalues --- 0.03728 0.06948 0.07609 0.08974 0.10750 Eigenvalues --- 0.10918 0.11478 0.11970 0.12387 0.12580 Eigenvalues --- 0.12821 0.17307 0.24758 0.25901 0.26012 Eigenvalues --- 0.26056 0.26078 0.26109 0.26214 0.26615 Eigenvalues --- 0.27785 0.28501 0.29268 0.37072 0.43544 Eigenvalues --- 0.46232 Angle between quadratic step and forces= 85.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021375 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89596 0.00001 0.00000 0.00002 0.00002 2.89598 R2 2.08005 0.00000 0.00000 0.00000 0.00000 2.08004 R3 2.83086 0.00000 0.00000 0.00000 0.00000 2.83086 R4 2.84484 0.00000 0.00000 0.00000 0.00000 2.84484 R5 2.08005 0.00000 0.00000 0.00000 0.00000 2.08004 R6 2.83085 0.00000 0.00000 0.00001 0.00001 2.83086 R7 2.84483 0.00000 0.00000 0.00000 0.00000 2.84484 R8 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 R9 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R10 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 R11 2.07963 0.00000 0.00000 0.00001 0.00001 2.07964 R12 2.07319 0.00000 0.00000 0.00000 0.00000 2.07319 R13 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 R14 2.07963 0.00000 0.00000 0.00001 0.00001 2.07964 A1 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 A2 2.13172 0.00000 0.00000 0.00000 0.00000 2.13172 A3 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 A4 1.96382 0.00000 0.00000 0.00000 0.00000 1.96382 A5 2.03710 0.00000 0.00000 0.00000 0.00000 2.03711 A6 2.04861 0.00000 0.00000 -0.00001 -0.00001 2.04861 A7 2.13171 0.00000 0.00000 0.00001 0.00001 2.13172 A8 2.07994 0.00000 0.00000 -0.00001 -0.00001 2.07993 A9 1.96381 0.00000 0.00000 0.00001 0.00001 1.96382 A10 2.03712 0.00000 0.00000 -0.00001 -0.00001 2.03711 A11 2.01392 0.00000 0.00000 -0.00001 -0.00001 2.01391 A12 2.01392 0.00000 0.00000 -0.00001 -0.00001 2.01391 A13 1.93665 0.00000 0.00000 0.00000 0.00000 1.93665 A14 1.93979 0.00000 0.00000 0.00002 0.00002 1.93981 A15 1.94934 0.00000 0.00000 0.00001 0.00001 1.94934 A16 1.89234 0.00000 0.00000 0.00000 0.00000 1.89233 A17 1.87979 0.00000 0.00000 -0.00002 -0.00002 1.87977 A18 1.86289 0.00000 0.00000 0.00000 0.00000 1.86289 A19 1.93979 0.00000 0.00000 0.00002 0.00002 1.93981 A20 1.93667 0.00000 0.00000 -0.00002 -0.00002 1.93665 A21 1.94934 0.00000 0.00000 0.00000 0.00000 1.94934 A22 1.89232 0.00000 0.00000 0.00001 0.00001 1.89233 A23 1.86290 0.00000 0.00000 -0.00001 -0.00001 1.86289 A24 1.87977 0.00000 0.00000 0.00000 0.00000 1.87977 D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D2 -2.55828 0.00000 0.00000 -0.00002 -0.00002 -2.55830 D3 2.55829 0.00000 0.00000 0.00001 0.00001 2.55830 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D6 -2.45078 0.00000 0.00000 -0.00001 -0.00001 -2.45079 D7 2.87002 0.00000 0.00000 -0.00010 -0.00010 2.86992 D8 -1.30603 0.00000 0.00000 -0.00008 -0.00008 -1.30611 D9 0.79163 0.00000 0.00000 -0.00010 -0.00010 0.79153 D10 -0.82953 0.00000 0.00000 -0.00010 -0.00010 -0.82963 D11 1.27761 0.00000 0.00000 -0.00009 -0.00009 1.27752 D12 -2.90792 0.00000 0.00000 -0.00011 -0.00011 -2.90802 D13 1.66756 0.00000 0.00000 -0.00010 -0.00010 1.66746 D14 -2.50850 0.00000 0.00000 -0.00008 -0.00008 -2.50858 D15 -0.41083 0.00000 0.00000 -0.00010 -0.00010 -0.41093 D16 -0.00201 0.00000 0.00000 0.00000 0.00000 -0.00201 D17 2.45080 0.00000 0.00000 -0.00001 -0.00001 2.45079 D18 1.30663 0.00000 0.00000 -0.00052 -0.00052 1.30611 D19 -2.86942 0.00000 0.00000 -0.00051 -0.00051 -2.86992 D20 -0.79104 0.00000 0.00000 -0.00050 -0.00050 -0.79153 D21 -1.27697 0.00000 0.00000 -0.00055 -0.00055 -1.27752 D22 0.83017 0.00000 0.00000 -0.00054 -0.00054 0.82963 D23 2.90855 0.00000 0.00000 -0.00053 -0.00053 2.90802 D24 2.50911 0.00000 0.00000 -0.00053 -0.00053 2.50858 D25 -1.66694 0.00000 0.00000 -0.00052 -0.00052 -1.66746 D26 0.41144 0.00000 0.00000 -0.00051 -0.00051 0.41093 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-7.727879D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5325 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1007 -DE/DX = 0.0 ! ! R3 R(1,5) 1.498 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5054 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1007 -DE/DX = 0.0 ! ! R6 R(2,5) 1.498 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5054 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0199 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0971 -DE/DX = 0.0 ! ! R11 R(7,10) 1.1005 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0971 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0963 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.3765 -DE/DX = 0.0 ! ! A2 A(2,1,11) 122.1388 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.171 -DE/DX = 0.0 ! ! A4 A(3,1,11) 112.5186 -DE/DX = 0.0 ! ! A5 A(5,1,11) 116.7174 -DE/DX = 0.0 ! ! A6 A(1,2,4) 117.3768 -DE/DX = 0.0 ! ! A7 A(1,2,7) 122.1377 -DE/DX = 0.0 ! ! A8 A(4,2,5) 119.1717 -DE/DX = 0.0 ! ! A9 A(4,2,7) 112.5181 -DE/DX = 0.0 ! ! A10 A(5,2,7) 116.7182 -DE/DX = 0.0 ! ! A11 A(1,5,6) 115.389 -DE/DX = 0.0 ! ! A12 A(2,5,6) 115.3889 -DE/DX = 0.0 ! ! A13 A(2,7,8) 110.9619 -DE/DX = 0.0 ! ! A14 A(2,7,9) 111.1416 -DE/DX = 0.0 ! ! A15 A(2,7,10) 111.6888 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.423 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.704 -DE/DX = 0.0 ! ! A18 A(9,7,10) 106.736 -DE/DX = 0.0 ! ! A19 A(1,11,12) 111.1417 -DE/DX = 0.0 ! ! A20 A(1,11,13) 110.9633 -DE/DX = 0.0 ! ! A21 A(1,11,14) 111.6891 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.422 -DE/DX = 0.0 ! ! A23 A(12,11,14) 106.7363 -DE/DX = 0.0 ! ! A24 A(13,11,14) 107.7029 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0009 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -146.5787 -DE/DX = 0.0 ! ! D3 D(11,1,2,4) 146.5795 -DE/DX = 0.0 ! ! D4 D(11,1,2,7) 0.0017 -DE/DX = 0.0 ! ! D5 D(3,1,5,6) 0.1151 -DE/DX = 0.0 ! ! D6 D(11,1,5,6) -140.4192 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 164.4401 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -74.83 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 45.3571 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -47.5283 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 73.2016 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -166.6113 -DE/DX = 0.0 ! ! D13 D(5,1,11,12) 95.5439 -DE/DX = 0.0 ! ! D14 D(5,1,11,13) -143.7262 -DE/DX = 0.0 ! ! D15 D(5,1,11,14) -23.5391 -DE/DX = 0.0 ! ! D16 D(4,2,5,6) -0.115 -DE/DX = 0.0 ! ! D17 D(7,2,5,6) 140.4206 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 74.8644 -DE/DX = 0.0 ! ! D19 D(1,2,7,9) -164.4054 -DE/DX = 0.0 ! ! D20 D(1,2,7,10) -45.3231 -DE/DX = 0.0 ! ! D21 D(4,2,7,8) -73.165 -DE/DX = 0.0 ! ! D22 D(4,2,7,9) 47.5652 -DE/DX = 0.0 ! ! D23 D(4,2,7,10) 166.6475 -DE/DX = 0.0 ! ! D24 D(5,2,7,8) 143.7612 -DE/DX = 0.0 ! ! D25 D(5,2,7,9) -95.5086 -DE/DX = 0.0 ! ! D26 D(5,2,7,10) 23.5737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C4H9N1|VL915|23-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.6613854287,1.0391197296,-0.7371894102|C,-0.1 291890811,1.0665564014,-0.7269423064|H,-2.1561209419,0.7473968416,-1.6 761803146|H,0.3881899308,0.7929436363,-1.659156988|N,-0.9186781649,2.3 386449138,-0.6763189498|H,-0.9227067093,2.885371734,-1.5373007463|C,0. 6698367233,0.7165724508,0.4999889024|H,0.6703581311,-0.3661743547,0.67 20269665|H,1.7096913007,1.0529201973,0.4042422131|H,0.2626357024,1.198 502605,1.4016642119|C,-2.4637286188,0.6605002735,0.4790292926|H,-3.513 711624,0.9588808322,0.3690245223|H,-2.4273122847,-0.4215316643,0.65170 87411|H,-2.0865263048,1.1569724735,1.3858465553||Version=EM64W-G09RevD .01|State=1-A|HF=0.024602|RMSD=5.985e-010|RMSF=1.739e-006|ZeroPoint=0. 1151033|Thermal=0.1214287|Dipole=0.013587,-0.5921894,-0.4471279|Dipole Deriv=0.0368522,0.0533793,-0.12215,-0.1158916,0.2238927,-0.0313169,-0. 3243385,-0.138991,0.0301464,0.0288191,-0.0584901,0.1231515,0.1094074,0 .2259456,-0.0254182,0.3291174,-0.1280265,0.0361526,0.0783104,-0.004195 2,0.0665541,-0.000899,0.0647045,0.0482906,0.0912604,0.0343029,0.117381 7,0.0802741,0.0042764,-0.0687386,0.0007868,0.0648782,0.0458786,-0.0929 227,0.0310627,0.1152425,-0.153668,0.0106113,0.000201,0.0108806,-0.7862 782,0.0670627,-0.0005512,0.1090319,-0.3635114,0.0838479,-0.0030855,0.0 013623,-0.0021281,0.2420284,-0.105258,-0.001198,0.0375214,0.1623813,-0 .6315793,0.017502,0.0415535,-0.0007229,-0.5729571,-0.0460521,-0.018663 4,0.0144496,-0.5558737,0.1665257,-0.0004417,-0.0186307,-0.0226596,0.19 07193,-0.0046788,-0.0100265,-0.0082091,0.1582046,0.2041519,-0.0020166, -0.0092587,0.0219167,0.1766451,0.0167289,-0.0062804,0.0129234,0.153105 ,0.1833913,0.0067269,-0.0217574,0.0051415,0.1885005,0.0342732,0.010566 9,0.0081138,0.1954537,-0.6305625,-0.019757,-0.0408691,-0.0007482,-0.57 36534,-0.0475433,0.0171419,0.0148524,-0.5561984,0.2046216,0.002859,0.0 093453,-0.0211071,0.175963,0.0167679,0.006498,0.0131753,0.1532968,0.16 53239,-0.0003623,0.0188858,0.0218083,0.1915193,-0.0037088,0.0104132,-0 .0078535,0.158612,0.183688,-0.0070065,0.0203512,-0.0057846,0.188083,0. 0349713,-0.0110169,0.0076519,0.1955923|Polar=41.179004,0.1700952,32.77 5531,0.1410356,-2.8926722,27.8218841|HyperPolar=0.9038948,-7.176696,0. 1527253,-18.0635411,-26.0321545,-0.3741267,-12.2449498,-0.4125524,11.7 384739,-22.0920642|PG=C01 [X(C4H9N1)]|NImag=0||0.55291314,0.17431368,0 .34990369,-0.02556935,-0.01052042,0.48845652,-0.23678249,-0.04703207,0 .00092004,0.56441750,0.03857977,-0.00099747,0.00083867,-0.16647605,0.3 3770910,-0.00358275,0.00018597,-0.03915259,0.02690517,-0.01186612,0.48 915783,-0.06655541,-0.01795995,-0.06834794,-0.02291763,-0.00673787,-0. 01975350,0.09474182,-0.01413642,-0.04458194,-0.03486164,-0.00012542,0. 00206785,0.00565891,0.03694913,0.05571491,-0.06932157,-0.03887420,-0.1 6317372,-0.00852417,-0.00299912,-0.00304595,0.08144080,0.04848111,0.20 663177,-0.02350402,0.00586607,0.01926604,-0.06956889,0.01760129,0.0708 0812,-0.00062592,-0.00029206,0.00020139,0.09957788,-0.00086427,0.00228 051,0.00635261,0.01372479,-0.04344608,-0.03218476,0.00025628,0.0002826 4,0.00024686,-0.03604469,0.05310109,0.00835195,-0.00261249,-0.00267183 ,0.07192416,-0.03610847,-0.16129619,-0.00022597,0.00023554,0.00056485, -0.08456514,0.04502056,0.20440984,-0.07637858,-0.08010964,-0.03723078, -0.08579568,0.08457869,0.03768837,-0.00745492,-0.02495289,-0.00667850, -0.00893306,0.02567620,0.00681451,0.24185109,-0.16206705,-0.21114409,- 0.02541917,0.16688819,-0.20230997,-0.02187691,-0.01064578,-0.02008157, -0.00653907,0.01113356,-0.01878475,-0.00615168,-0.00515695,0.56036460, -0.00563812,0.00197101,-0.05221837,0.00515489,0.00326706,-0.05164539,- 0.00641987,-0.02426515,-0.00146206,0.00718699,-0.02368264,-0.00128071, 0.00097208,-0.08239655,0.31678757,0.00027147,-0.01047103,0.02376350,-0 .00007719,0.01134533,-0.02455073,0.00011772,0.00091062,0.00058835,0.00 013430,-0.00092492,-0.00059935,-0.04188432,-0.00008323,-0.00022816,0.0 4365136,-0.00830402,-0.02475366,0.02143424,0.00890006,-0.02405574,0.02 068486,-0.00074058,0.00042017,0.00004153,0.00072968,0.00041363,0.00003 011,0.00019947,-0.08002134,0.07223686,-0.00082223,0.13225157,0.0019863 8,0.00023870,0.00271576,-0.00202891,0.00031284,0.00236583,0.00014727,0 .00029842,0.00085657,-0.00016736,0.00028049,0.00084653,-0.00098399,0.1 1444935,-0.20109221,0.00103946,-0.11426007,0.19405018,-0.02354501,0.00 498118,-0.02023485,-0.10250190,0.01818343,-0.07545910,-0.00168719,0.00 176407,0.00037255,0.00489263,-0.00034528,0.00060079,-0.01020017,0.0152 2584,-0.00880611,-0.00085643,-0.00064777,-0.00042735,0.43001351,0.0006 4203,0.00097866,-0.00621917,0.01609592,-0.06661334,0.02931735,-0.00112 473,0.00063522,0.00003872,-0.00029391,0.00512447,-0.00127838,0.0186847 9,-0.01245520,0.02547276,0.00402680,-0.00181019,-0.00068384,-0.0141809 2,0.41065106,-0.01028367,0.00161171,-0.00261893,-0.07107324,0.02826646 ,-0.17957978,0.00021753,-0.00000328,0.00035907,-0.01043603,0.00347345, -0.03749243,-0.01109226,0.01329055,-0.00139634,-0.00060246,-0.00025374 ,0.00007604,0.03083166,-0.01412503,0.44970590,0.00020131,0.00041136,0. 00019562,-0.00080085,0.01597533,-0.00855085,0.00003936,-0.00006204,-0. 00001903,0.00013337,-0.00006161,-0.00013778,-0.00071641,0.00040851,-0. 00182237,-0.00052186,0.00028230,0.00008716,-0.03410130,-0.00136160,-0. 00008810,0.03667608,0.00019461,0.00006283,-0.00062391,0.00827778,-0.01 463180,0.01417314,-0.00005287,0.00015045,0.00008764,-0.00023989,0.0001 7716,0.00025565,-0.00009130,0.00018924,0.00074942,0.00010173,-0.000259 74,-0.00006436,-0.00100888,-0.21434220,0.02823364,-0.00274851,0.259626 94,0.00015386,0.00030025,0.00099588,-0.00772808,0.02621346,-0.01145862 ,0.00016363,-0.00006244,-0.00005798,-0.00023833,0.00022471,-0.00074808 ,-0.00099229,0.00037491,-0.00258154,-0.00050147,0.00027437,0.00011043, 0.00023431,0.02624897,-0.03795308,0.00557056,-0.04001774,0.04753872,-0 .00062459,0.00015468,-0.00117310,-0.02794142,-0.00227501,-0.01341720,- 0.00021087,0.00009255,-0.00007173,0.00043792,-0.00021205,-0.00027513,0 .00002654,-0.00018848,0.00051784,0.00018270,0.00013003,-0.00002857,-0. 19903225,-0.05420023,0.01570644,-0.00361063,-0.00747492,0.00177974,0.2 4565702,0.00044488,0.00004424,0.00068297,0.00359839,0.00511680,-0.0001 3206,0.00011156,-0.00015292,-0.00001262,-0.00004933,0.00035240,-0.0002 3567,-0.00021431,-0.00041114,-0.00017857,0.00010579,0.00007416,0.00011 620,-0.05391751,-0.05225289,0.00561052,-0.02274123,-0.01316860,0.00470 973,0.06526292,0.05487336,-0.00142982,0.00062004,-0.00217491,-0.026421 50,-0.00342412,-0.00436006,-0.00032025,0.00026517,0.00003769,-0.000792 60,-0.00018802,-0.00044310,0.00002720,-0.00032829,0.00040373,0.0001165 0,-0.00017820,-0.00008236,0.01863212,0.00627038,-0.03573830,0.00309713 ,0.00236577,0.00297844,-0.01235472,-0.00797880,0.04372856,-0.00002911, -0.00019295,-0.00121551,0.00615841,-0.00446890,-0.01245008,-0.00004392 ,-0.00006254,0.00006131,-0.00067528,0.00061418,-0.00151363,-0.00027312 ,0.00033891,-0.00014278,0.00002082,0.00004745,0.00012871,-0.06071570,0 .03089798,0.05680958,0.00283628,0.00304358,0.00149864,-0.01503176,0.00 742046,0.01915559,0.06865661,-0.00013201,0.00041699,-0.00011501,-0.001 86763,0.00592302,0.00153390,-0.00001257,-0.00010423,-0.00001790,0.0005 9804,-0.00000283,0.00074798,-0.00017666,-0.00072350,0.00033977,0.00013 394,-0.00005747,-0.00000330,0.03046667,-0.07058855,-0.06616831,0.01005 562,-0.01773794,-0.01818650,-0.00127604,0.00551315,0.00264473,-0.03759 735,0.07733942,-0.00046295,0.00020518,0.00000294,-0.00077061,-0.007584 30,-0.03764972,0.00008834,-0.00012544,-0.00013220,-0.00108344,0.000412 65,-0.00208851,-0.00094216,0.00050820,-0.00111927,0.00033086,0.0000608 7,0.00001867,0.05492855,-0.06497668,-0.15588987,0.00146980,-0.00515667 ,0.00120879,0.00932265,-0.00258940,-0.00436339,-0.06264315,0.07925533, 0.19996655,-0.10317742,-0.01985051,0.07538012,-0.02371811,-0.00588197, 0.02016038,0.00473111,0.00028485,0.00001092,-0.00165302,-0.00184589,-0 .00040106,-0.00923635,-0.01528466,0.00778038,-0.00075076,0.00068928,0. 00044079,-0.00311798,0.00040488,0.00041790,0.00046802,-0.00019069,-0.0 0009991,0.00034313,0.00003189,0.00029319,0.00004598,0.00016926,0.00002 584,0.42979403,-0.01777644,-0.06789980,0.03178789,-0.00144228,0.000746 66,-0.00550977,0.00029933,0.00514734,-0.00128562,0.00104204,0.00060930 ,0.00003930,-0.01890584,-0.01367326,0.02551779,-0.00397888,-0.00192946 ,-0.00072181,-0.00057606,0.00162907,0.00010564,-0.00039356,-0.00033028 ,-0.00002765,0.00004410,-0.00010186,-0.00009553,0.00000780,-0.00053859 ,-0.00003562,0.01504692,0.41168986,0.07103352,0.03055130,-0.17761752,0 .00993536,0.00190101,-0.00221252,0.01087023,0.00385892,-0.03735297,-0. 00024401,-0.00003579,0.00035081,0.01050047,0.01347391,-0.00114213,0.00 059966,-0.00022292,0.00009003,-0.00048131,0.00009602,0.00136110,0.0001 9554,0.00001858,-0.00029594,0.00000357,-0.00000974,-0.00003979,0.00023 189,-0.00003604,-0.00048990,-0.03056710,-0.01503235,0.44888282,-0.0283 8577,0.00111337,0.01308713,-0.00063670,-0.00018734,0.00116807,0.000413 80,0.00021675,0.00029498,-0.00020850,-0.00009803,0.00006883,0.00001851 ,0.00020812,-0.00051555,0.00019197,-0.00012340,0.00002805,0.00034905,- 0.00002655,0.00000205,-0.00004851,0.00004773,0.00000691,-0.00003835,-0 .00001183,0.00001814,-0.00011255,0.00001013,-0.00001917,-0.20225794,0. 04865260,-0.01815944,0.24975776,-0.00479691,0.00502491,0.00028924,-0.0 0047740,0.00002164,0.00071822,0.00005499,0.00036235,-0.00022473,-0.000 11321,-0.00016024,-0.00001154,0.00023179,-0.00039622,-0.00019367,-0.00 010317,0.00006572,0.00011579,-0.00001562,-0.00010394,-0.00001004,0.000 02561,0.00002532,0.00000401,0.00000964,0.00002052,0.00000495,0.0000067 5,0.00007096,0.00000931,0.04837798,-0.04852418,0.00569338,-0.05806400, 0.05038977,0.02620342,-0.00244921,-0.00382378,0.00142748,0.00066907,-0 .00214009,0.00081094,-0.00015633,-0.00042826,0.00030720,0.00027515,0.0 0004285,-0.00002011,-0.00032644,0.00039560,-0.00010621,-0.00018382,-0. 00008343,-0.00028439,-0.00010631,-0.00004357,0.00001520,0.00000020,0.0 0002254,-0.00001868,0.00000415,-0.00001083,0.00000194,0.00002323,0.000 04196,-0.02110848,0.00625074,-0.03624106,0.01543217,-0.00831351,0.0441 1192,-0.00014234,-0.01579776,0.00818576,0.00022764,-0.00040966,-0.0001 8326,0.00011710,0.00005659,0.00014043,0.00003734,0.00005885,0.00001711 ,-0.00074144,-0.00044671,0.00181870,-0.00051318,-0.00029507,-0.0000932 5,0.00044742,0.00042183,-0.00018621,-0.00032515,-0.00002066,0.00003541 ,-0.00004547,-0.00002822,-0.00001612,-0.00021458,-0.00021649,-0.000032 40,-0.03439582,0.00753588,-0.00088819,-0.00464810,0.02298258,-0.003286 71,0.03688397,-0.00793910,-0.01548725,0.01436784,-0.00018030,0.0000415 0,-0.00063310,0.00023439,0.00018767,0.00026361,0.00004759,0.00015442,0 .00008894,0.00004828,0.00017631,0.00081535,-0.00010984,-0.00027393,-0. 00006904,0.00021830,-0.00030851,0.00001440,0.00000273,0.00017654,-0.00 000070,-0.00005030,0.00002257,-0.00000102,-0.00017226,0.00004867,-0.00 002240,0.00715624,-0.21401297,0.02833967,0.00775057,-0.01205995,0.0023 5877,-0.00479618,0.25952391,0.00692647,0.02626530,-0.01126023,-0.00017 479,0.00028890,0.00099188,0.00024183,0.00023344,-0.00074332,-0.0001601 1,-0.00006751,-0.00005995,0.00100218,0.00040417,-0.00254351,0.00048275 ,0.00028808,0.00011577,0.00011097,-0.00001843,-0.00029733,-0.00004139, -0.00000221,0.00013197,-0.00000797,0.00000337,0.00002226,-0.00011952,- 0.00006240,0.00010684,-0.00113846,0.02634941,-0.03798666,-0.00205370,0 .00495576,0.00290682,-0.00425896,-0.04028688,0.04743279,0.00573904,0.0 0457313,0.01297332,-0.00006250,0.00017344,0.00121735,-0.00066514,-0.00 064305,0.00150441,-0.00004483,0.00006628,-0.00005943,-0.00028225,-0.00 033029,0.00014207,0.00003342,-0.00004520,-0.00012841,0.00005540,0.0000 1350,-0.00022317,-0.00022976,0.00016229,0.00011699,-0.00011194,-0.0000 1337,-0.00000477,-0.00062216,-0.00015494,-0.00021212,-0.05707481,-0.02 955536,-0.05303021,-0.01439464,-0.00811912,-0.01937388,0.00331257,-0.0 0221013,-0.00080928,0.06434753,0.00184060,0.00615228,0.00200589,0.0001 1670,0.00042778,-0.00006959,-0.00063137,-0.00004778,0.00079378,0.00001 486,-0.00010156,-0.00001989,0.00018835,-0.00072881,0.00034721,-0.00013 090,-0.00006380,-0.00000958,-0.00014770,-0.00054399,-0.00004629,0.0002 0711,0.00006220,-0.00005530,-0.00001699,0.00007016,0.00002297,0.000116 91,0.00044092,0.00003895,-0.02910732,-0.07281215,-0.06859625,0.0005119 7,0.00526328,0.00195436,-0.00904500,-0.01818887,-0.01835094,0.03608282 ,0.08007037,0.00163274,-0.00749373,-0.03745919,0.00045412,0.00022405,0 .00002540,0.00108672,0.00044299,-0.00205355,-0.00008251,-0.00012753,-0 .00013415,0.00093524,0.00053747,-0.00110521,-0.00033271,0.00004832,0.0 0001247,-0.00001796,-0.00003636,-0.00049296,0.00002866,-0.00001905,0.0 0010870,0.00001674,0.00000986,0.00004216,0.00019708,0.00004438,0.00038 711,-0.05119439,-0.06734241,-0.15730675,-0.00935834,-0.00303721,-0.004 75055,-0.00125247,-0.00523535,0.00118291,0.05788703,0.08198455,0.20154 361||0.00000450,-0.00000020,0.00000315,-0.00000373,0.00000408,0.000001 71,0.00000025,0.,-0.00000030,-0.00000030,-0.00000115,0.00000048,0.0000 0072,-0.00000088,-0.00000253,-0.00000004,0.00000038,0.00000112,-0.0000 0139,-0.00000226,0.00000091,0.00000026,0.00000106,-0.00000105,-0.00000 158,-0.00000011,-0.00000090,-0.00000105,0.00000006,-0.00000187,0.00000 359,-0.00000106,0.00000208,0.00000073,-0.00000041,-0.00000126,-0.00000 144,0.00000176,0.00000087,-0.00000052,-0.00000127,-0.00000241|||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:01:23 2018.