Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3356. 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 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Per icyclic\Trans\ring closed.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 N 0.04951 1.18829 0.02872 H -0.43057 1.69754 0.77037 C -1.96484 -0.47567 0.111 H -2.0555 -0.31772 1.19189 H -2.78113 0.0817 -0.36928 H -2.14394 -1.54357 -0.07412 C 1.95529 -0.50167 -0.17061 H 1.99791 -1.57115 -0.41345 H 2.15151 0.06156 -1.09694 H 2.77867 -0.27163 0.51886 C -0.62948 -0.05558 -0.44378 C 0.62357 -0.13797 0.43052 H -0.53352 -0.22693 -1.52837 H 0.51267 -0.4788 1.46963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0197 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.4938 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0985 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.5058 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0975 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1017 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.5057 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5301 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1022 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0992 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 115.5874 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.2713 calculate D2E/DX2 analytically ! ! A3 A(4,3,5) 107.2439 calculate D2E/DX2 analytically ! ! A4 A(4,3,6) 107.0237 calculate D2E/DX2 analytically ! ! A5 A(4,3,11) 113.3566 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 107.3553 calculate D2E/DX2 analytically ! ! A7 A(5,3,11) 110.868 calculate D2E/DX2 analytically ! ! A8 A(6,3,11) 110.714 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 107.7701 calculate D2E/DX2 analytically ! ! A10 A(8,7,10) 108.294 calculate D2E/DX2 analytically ! ! A11 A(8,7,12) 110.9811 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 106.6914 calculate D2E/DX2 analytically ! ! A13 A(9,7,12) 111.6982 calculate D2E/DX2 analytically ! ! A14 A(10,7,12) 111.2137 calculate D2E/DX2 analytically ! ! A15 A(1,11,3) 121.2552 calculate D2E/DX2 analytically ! ! A16 A(1,11,13) 113.6482 calculate D2E/DX2 analytically ! ! A17 A(3,11,12) 120.0452 calculate D2E/DX2 analytically ! ! A18 A(3,11,13) 113.3508 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8545 calculate D2E/DX2 analytically ! ! A20 A(1,12,7) 116.4309 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 119.2604 calculate D2E/DX2 analytically ! ! A22 A(7,12,11) 120.6091 calculate D2E/DX2 analytically ! ! A23 A(7,12,14) 113.0638 calculate D2E/DX2 analytically ! ! A24 A(11,12,14) 118.3093 calculate D2E/DX2 analytically ! ! D1 D(2,1,11,3) 2.6131 calculate D2E/DX2 analytically ! ! D2 D(2,1,11,13) 143.1406 calculate D2E/DX2 analytically ! ! D3 D(2,1,12,7) -141.9146 calculate D2E/DX2 analytically ! ! D4 D(2,1,12,14) -0.6572 calculate D2E/DX2 analytically ! ! D5 D(4,3,11,1) -40.1364 calculate D2E/DX2 analytically ! ! D6 D(4,3,11,12) 30.255 calculate D2E/DX2 analytically ! ! D7 D(4,3,11,13) 179.2298 calculate D2E/DX2 analytically ! ! D8 D(5,3,11,1) 80.5403 calculate D2E/DX2 analytically ! ! D9 D(5,3,11,12) 150.9318 calculate D2E/DX2 analytically ! ! D10 D(5,3,11,13) -60.0935 calculate D2E/DX2 analytically ! ! D11 D(6,3,11,1) -160.4172 calculate D2E/DX2 analytically ! ! D12 D(6,3,11,12) -90.0257 calculate D2E/DX2 analytically ! ! D13 D(6,3,11,13) 58.949 calculate D2E/DX2 analytically ! ! D14 D(8,7,12,1) -141.882 calculate D2E/DX2 analytically ! ! D15 D(8,7,12,11) -73.7794 calculate D2E/DX2 analytically ! ! D16 D(8,7,12,14) 74.5169 calculate D2E/DX2 analytically ! ! D17 D(9,7,12,1) -21.5911 calculate D2E/DX2 analytically ! ! D18 D(9,7,12,11) 46.5115 calculate D2E/DX2 analytically ! ! D19 D(9,7,12,14) -165.1922 calculate D2E/DX2 analytically ! ! D20 D(10,7,12,1) 97.4895 calculate D2E/DX2 analytically ! ! D21 D(10,7,12,11) 165.5921 calculate D2E/DX2 analytically ! ! D22 D(10,7,12,14) -46.1116 calculate D2E/DX2 analytically ! ! D23 D(3,11,12,7) 144.8433 calculate D2E/DX2 analytically ! ! D24 D(3,11,12,14) -1.8442 calculate D2E/DX2 analytically ! ! D25 D(13,11,12,7) -2.4541 calculate D2E/DX2 analytically ! ! D26 D(13,11,12,14) -149.1416 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 7 0 0.049514 1.188290 0.028720 2 1 0 -0.430569 1.697535 0.770374 3 6 0 -1.964839 -0.475667 0.110997 4 1 0 -2.055501 -0.317718 1.191893 5 1 0 -2.781129 0.081699 -0.369275 6 1 0 -2.143944 -1.543574 -0.074122 7 6 0 1.955287 -0.501670 -0.170607 8 1 0 1.997908 -1.571151 -0.413454 9 1 0 2.151513 0.061560 -1.096939 10 1 0 2.778666 -0.271626 0.518860 11 6 0 -0.629475 -0.055577 -0.443779 12 6 0 0.623570 -0.137970 0.430522 13 1 0 -0.533523 -0.226927 -1.528373 14 1 0 0.512668 -0.478800 1.469627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019736 0.000000 3 C 2.614028 2.740724 0.000000 4 H 2.837626 2.622847 1.096131 0.000000 5 H 3.065205 3.071621 1.098930 1.767290 0.000000 6 H 3.504984 3.762129 1.098532 1.764466 1.770489 7 C 2.554930 3.378499 3.930314 4.239890 4.776340 8 H 3.406798 4.240667 4.144695 4.536337 5.056981 9 H 2.637239 3.581957 4.323433 4.804328 4.986066 10 H 3.133666 3.773598 4.765378 4.881011 5.641360 11 C 1.493816 2.141759 1.505805 2.185793 2.157316 12 C 1.499984 2.143779 2.629828 2.790953 3.504270 13 H 2.183417 2.999732 2.190450 3.118414 2.547644 14 H 2.251647 2.472870 2.825584 2.588161 3.813767 6 7 8 9 10 6 H 0.000000 7 C 4.230670 0.000000 8 H 4.155821 1.097534 0.000000 9 H 4.698251 1.101737 1.776652 0.000000 10 H 5.118747 1.098289 1.779763 1.764976 0.000000 11 C 2.155086 2.637161 3.033319 2.859062 3.548067 12 C 3.144761 1.505691 2.157570 2.169691 2.161043 13 H 2.538082 2.848366 3.075407 2.734736 3.894067 14 H 3.251844 2.184500 2.635368 3.092744 2.466095 11 12 13 14 11 C 0.000000 12 C 1.530135 0.000000 13 H 1.102230 2.276850 0.000000 14 H 2.268200 1.099183 3.185272 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 7 0 0.034154 1.214459 -0.128209 2 1 0 -0.472660 1.802146 0.533323 3 6 0 -1.952639 -0.466619 0.116269 4 1 0 -2.072465 -0.177429 1.166752 5 1 0 -2.766400 0.010181 -0.447736 6 1 0 -2.108727 -1.552643 0.061849 7 6 0 1.973075 -0.448428 -0.072936 8 1 0 2.040056 -1.538720 -0.179508 9 1 0 2.182204 -0.000843 -1.057698 10 1 0 2.775228 -0.117944 0.600539 11 6 0 -0.611521 -0.091910 -0.456830 12 6 0 0.620961 -0.039750 0.448477 13 1 0 -0.486086 -0.394747 -1.509193 14 1 0 0.490522 -0.250971 1.519260 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6507491 3.3938352 2.9775094 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 0.064540867859 2.294995150124 -0.242280648010 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 H2 Shell 2 S 6 bf 5 - 5 -0.893198193965 3.405562909233 1.007833565317 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -3.689953738592 -0.881782558851 0.219716349117 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.916391842439 -0.335291960723 2.204841348551 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -5.227738678821 0.019240094772 -0.846099255340 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.984916743262 -2.934070503783 0.116878180865 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 3.728571788870 -0.847406604946 -0.137829390259 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 17 - 17 3.855146249947 -2.907760103640 -0.339221088371 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 18 - 18 4.123767866869 -0.001592582594 -1.998759716662 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 19 - 19 5.244421374356 -0.222881826998 1.134853931511 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 20 - 23 -1.155606780784 -0.173684159461 -0.863283975798 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 C12 Shell 12 SP 6 bf 24 - 27 1.173445411456 -0.075116716466 0.847499339475 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 H13 Shell 13 S 6 bf 28 - 28 -0.918568926411 -0.745964513366 -2.851961154298 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 0.926952733014 -0.474267325431 2.870984789290 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2172852136 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=892185. 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) = 0.203747440366E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to 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=1.21D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.33D-03 Max=1.32D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=3.09D-04 Max=2.11D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=4.61D-05 Max=2.17D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=7.40D-06 Max=3.09D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.06D-06 Max=5.29D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.26D-07 Max=6.00D-07 NDo= 45 LinEq1: Iter= 7 NonCon= 6 RMS=1.67D-08 Max=6.60D-08 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=2.08D-09 Max=8.01D-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 -- -1.19065 -0.96204 -0.94115 -0.79286 -0.73651 Alpha occ. eigenvalues -- -0.61950 -0.57309 -0.53881 -0.52561 -0.49652 Alpha occ. eigenvalues -- -0.49039 -0.46039 -0.43790 -0.41362 -0.35332 Alpha virt. eigenvalues -- 0.09949 0.11223 0.14045 0.14817 0.16587 Alpha virt. eigenvalues -- 0.19481 0.20126 0.20313 0.21501 0.21690 Alpha virt. eigenvalues -- 0.22272 0.23700 0.24207 0.25175 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19065 -0.96204 -0.94115 -0.79286 -0.73651 1 1 N 1S 0.61081 -0.02530 -0.39691 -0.33673 -0.13211 2 1PX -0.06210 -0.10882 0.07058 0.08464 0.13264 3 1PY -0.21351 0.02683 -0.05577 -0.33295 -0.01703 4 1PZ 0.09694 -0.01508 -0.08283 -0.18052 0.20528 5 2 H 1S 0.21466 0.02546 -0.19304 -0.32693 -0.01017 6 3 C 1S 0.14819 0.51598 0.41721 -0.22644 0.08781 7 1PX 0.08109 0.02684 0.01341 0.17717 -0.08396 8 1PY 0.03815 0.01212 -0.02739 0.00422 -0.04620 9 1PZ -0.00952 -0.02527 -0.01605 -0.07806 0.15914 10 4 H 1S 0.07032 0.22237 0.17776 -0.15890 0.13493 11 5 H 1S 0.05183 0.23230 0.18275 -0.15287 0.01686 12 6 H 1S 0.04723 0.22599 0.20363 -0.11762 0.06830 13 7 C 1S 0.12499 -0.45985 0.45301 -0.23946 -0.20201 14 1PX -0.07553 0.04117 -0.02426 -0.15081 -0.18763 15 1PY 0.03223 -0.01746 -0.01847 0.01490 0.05445 16 1PZ 0.00769 -0.02627 0.01857 -0.00042 0.17413 17 8 H 1S 0.04249 -0.19750 0.21536 -0.12399 -0.14216 18 9 H 1S 0.05774 -0.19383 0.18869 -0.11748 -0.19209 19 10 H 1S 0.04089 -0.20461 0.20087 -0.16934 -0.10070 20 11 C 1S 0.41186 0.23135 0.17626 0.38455 -0.28584 21 1PX 0.11588 -0.22647 -0.10621 0.18371 0.05699 22 1PY 0.13337 -0.04072 -0.17179 -0.08246 -0.06267 23 1PZ 0.10790 0.02079 0.00664 -0.05741 0.27885 24 12 C 1S 0.40583 -0.26449 0.19432 0.21022 0.44678 25 1PX -0.13480 -0.19149 0.14108 -0.17672 -0.01988 26 1PY 0.12018 0.02031 -0.17181 -0.08512 -0.01199 27 1PZ -0.10175 0.02438 -0.01403 -0.10604 0.30011 28 13 H 1S 0.12328 0.08516 0.10221 0.22552 -0.27165 29 14 H 1S 0.13216 -0.09656 0.09983 0.05695 0.38711 6 7 8 9 10 O O O O O Eigenvalues -- -0.61950 -0.57309 -0.53881 -0.52561 -0.49652 1 1 N 1S -0.07540 -0.14560 -0.02857 -0.04538 0.07944 2 1PX -0.28954 -0.19209 -0.07889 0.19127 -0.04957 3 1PY 0.31500 -0.21254 -0.16781 -0.09475 -0.18031 4 1PZ 0.16292 0.00083 -0.14072 0.16944 -0.16782 5 2 H 1S 0.27360 -0.08306 -0.12080 -0.05735 -0.13511 6 3 C 1S -0.10783 -0.00643 0.00389 0.00888 -0.02041 7 1PX 0.34316 0.21969 -0.20931 0.26065 -0.16943 8 1PY 0.07080 0.23136 0.53281 -0.16194 -0.36560 9 1PZ -0.17171 0.32322 -0.19476 -0.09933 -0.02651 10 4 H 1S -0.16242 0.22831 -0.01387 -0.11489 -0.08722 11 5 H 1S -0.13829 -0.15930 0.33984 -0.14759 -0.02517 12 6 H 1S -0.12270 -0.19148 -0.33725 0.09280 0.27409 13 7 C 1S 0.01296 0.05626 -0.00288 0.00592 -0.02478 14 1PX 0.07000 0.26208 0.09754 0.37592 0.33579 15 1PY -0.16491 -0.17098 0.15131 0.48229 -0.29587 16 1PZ 0.15539 -0.13520 0.25133 0.04261 0.38185 17 8 H 1S 0.10699 0.16088 -0.12057 -0.32109 0.19032 18 9 H 1S -0.11537 0.08729 -0.09817 0.16021 -0.29369 19 10 H 1S 0.07134 0.06644 0.18643 0.31930 0.27150 20 11 C 1S 0.21926 0.03980 0.01324 0.04056 -0.02254 21 1PX -0.26048 -0.01055 -0.13702 -0.17141 0.17124 22 1PY -0.16009 0.17775 0.29884 -0.11376 0.14791 23 1PZ -0.02076 0.42478 -0.09969 0.08077 -0.08014 24 12 C 1S 0.01715 -0.12682 0.01469 -0.03429 -0.07901 25 1PX -0.03778 -0.31527 0.12459 -0.07129 -0.17049 26 1PY -0.23898 -0.02505 0.07743 0.31707 0.02284 27 1PZ 0.33797 -0.00505 0.17249 0.08960 0.14900 28 13 H 1S 0.13410 -0.28366 0.00287 -0.02866 0.02147 29 14 H 1S 0.25716 -0.04193 0.10548 0.00725 0.07688 11 12 13 14 15 O O O O O Eigenvalues -- -0.49039 -0.46039 -0.43790 -0.41362 -0.35332 1 1 N 1S 0.06698 0.06008 0.00995 -0.20911 -0.31381 2 1PX -0.06251 0.04096 0.49176 -0.23028 -0.35503 3 1PY 0.12166 -0.06661 0.01987 0.11291 -0.36262 4 1PZ -0.18924 -0.04106 0.33623 0.27469 0.51702 5 2 H 1S 0.02827 -0.06205 -0.00346 0.24118 0.14117 6 3 C 1S -0.00705 0.07213 0.00809 -0.04735 -0.03790 7 1PX 0.14243 0.29768 0.02607 -0.27122 -0.05104 8 1PY 0.02103 -0.03036 0.25292 0.04720 -0.12062 9 1PZ 0.54178 -0.22998 0.09568 -0.05691 0.08204 10 4 H 1S 0.37772 -0.17769 0.13041 -0.03987 0.02933 11 5 H 1S -0.27867 -0.05213 0.03678 0.18205 -0.07987 12 6 H 1S -0.05168 0.03681 -0.20379 -0.03288 0.09118 13 7 C 1S 0.00486 0.05261 -0.02488 0.01478 0.04825 14 1PX -0.07118 -0.26888 0.09978 0.09079 -0.15743 15 1PY 0.20950 -0.06842 -0.30321 0.17615 -0.03522 16 1PZ 0.33729 0.35333 0.15112 0.20447 0.01483 17 8 H 1S -0.18041 0.03861 0.22358 -0.15142 0.05291 18 9 H 1S -0.15800 -0.27335 -0.19561 -0.07405 -0.03191 19 10 H 1S 0.16242 0.02448 0.04448 0.21113 -0.07874 20 11 C 1S 0.06604 -0.00639 0.00041 0.06436 0.00633 21 1PX 0.04800 -0.24176 -0.01291 0.36876 -0.09518 22 1PY 0.01665 0.05760 -0.34511 -0.20679 0.27217 23 1PZ -0.19437 0.33609 -0.12198 0.17145 -0.20289 24 12 C 1S -0.03606 -0.00599 -0.00164 0.04314 -0.01469 25 1PX 0.24717 0.26153 -0.07966 -0.21284 0.19717 26 1PY -0.11116 0.00058 0.32279 -0.25185 0.29942 27 1PZ -0.06270 -0.31763 -0.09810 -0.34092 0.01410 28 13 H 1S 0.17144 -0.30037 0.16305 -0.01481 0.12261 29 14 H 1S -0.05876 -0.29285 -0.11993 -0.21492 -0.09465 16 17 18 19 20 V V V V V Eigenvalues -- 0.09949 0.11223 0.14045 0.14817 0.16587 1 1 N 1S -0.01137 -0.36215 -0.01879 0.00808 -0.00283 2 1PX -0.36052 0.16902 0.08429 0.32620 -0.09917 3 1PY 0.00119 0.46062 -0.11413 0.07250 -0.03607 4 1PZ -0.27602 -0.24796 0.11347 0.21375 -0.08056 5 2 H 1S 0.00868 0.30502 0.10512 -0.04663 0.05160 6 3 C 1S 0.00066 0.00894 0.17752 -0.11680 -0.08789 7 1PX 0.01589 0.03954 0.43988 -0.24560 -0.29716 8 1PY -0.01261 0.02922 0.13156 -0.04728 -0.09243 9 1PZ 0.00788 -0.01458 -0.16212 0.16445 0.07409 10 4 H 1S -0.01212 -0.02769 0.03156 -0.12227 0.00925 11 5 H 1S 0.10395 -0.02587 0.07601 0.03795 -0.09539 12 6 H 1S -0.06947 0.09991 0.06910 0.04132 -0.07717 13 7 C 1S 0.01486 -0.03433 -0.13953 0.00823 -0.18224 14 1PX -0.01867 0.04322 0.33044 0.03066 0.48012 15 1PY 0.02057 -0.00345 -0.11125 -0.01112 -0.13046 16 1PZ 0.01353 -0.01616 -0.11821 0.03211 -0.20522 17 8 H 1S 0.08605 0.08412 -0.05942 -0.02649 -0.03701 18 9 H 1S -0.01498 -0.04898 -0.02449 0.05606 -0.10902 19 10 H 1S -0.08513 0.00118 -0.04625 -0.09311 -0.04781 20 11 C 1S 0.08843 0.15615 -0.14500 0.45557 0.12285 21 1PX 0.31776 0.10541 0.49780 0.09141 -0.35447 22 1PY -0.45349 0.44175 0.12778 0.18643 -0.14167 23 1PZ 0.23809 0.02541 -0.11411 0.39780 0.03282 24 12 C 1S -0.08279 0.20385 0.00112 -0.27502 0.35494 25 1PX 0.27843 -0.07950 0.41280 0.33612 0.36766 26 1PY 0.51226 0.38891 -0.19580 -0.15369 -0.04122 27 1PZ 0.20718 -0.12406 -0.03920 0.27211 -0.28792 28 13 H 1S -0.02076 -0.02857 -0.02936 0.08738 -0.08160 29 14 H 1S -0.00732 0.00694 0.06959 -0.03975 0.04240 21 22 23 24 25 V V V V V Eigenvalues -- 0.19481 0.20126 0.20313 0.21501 0.21690 1 1 N 1S -0.04305 -0.01167 0.02382 0.00570 -0.04107 2 1PX 0.11375 0.00343 -0.03240 0.02501 0.03910 3 1PY -0.07445 -0.05746 -0.03206 -0.05399 -0.07912 4 1PZ 0.01702 -0.00127 0.00566 0.01505 -0.06730 5 2 H 1S 0.13856 0.05578 -0.01933 0.04080 0.15533 6 3 C 1S -0.06011 0.00396 -0.00906 -0.01073 -0.02451 7 1PX -0.10381 0.11760 -0.22036 0.03344 0.01307 8 1PY -0.22388 0.03527 0.56639 0.02401 0.06166 9 1PZ -0.32407 0.42930 -0.12667 0.09990 0.16723 10 4 H 1S 0.41965 -0.43752 -0.05014 -0.08598 -0.14507 11 5 H 1S -0.11054 0.31077 -0.48806 0.07000 0.08448 12 6 H 1S -0.23047 0.07358 0.54952 0.03971 0.08780 13 7 C 1S 0.04336 0.01169 0.01160 -0.01563 0.06332 14 1PX -0.12009 -0.10585 -0.03743 0.23424 0.01900 15 1PY 0.04431 0.02561 0.03042 0.48275 -0.37163 16 1PZ -0.02918 -0.16371 -0.03014 0.30037 0.33444 17 8 H 1S 0.01588 0.00334 0.02142 0.50964 -0.38130 18 9 H 1S -0.07479 -0.18988 -0.05046 0.04598 0.44410 19 10 H 1S 0.06045 0.17892 0.02745 -0.50513 -0.15743 20 11 C 1S 0.23389 -0.01827 0.02582 0.05016 0.17489 21 1PX 0.05868 -0.06103 0.04073 -0.02643 -0.01651 22 1PY -0.03342 -0.03732 -0.11735 -0.03328 -0.10935 23 1PZ -0.11624 -0.00810 0.00339 -0.15229 -0.26784 24 12 C 1S -0.33721 -0.24189 -0.11277 -0.02528 0.00388 25 1PX 0.03207 0.01268 0.02592 -0.05189 -0.03759 26 1PY 0.03047 0.05126 0.03273 -0.08455 0.04166 27 1PZ -0.18295 -0.31641 -0.06555 -0.05622 0.01162 28 13 H 1S -0.34188 0.00441 -0.05316 -0.17348 -0.39206 29 14 H 1S 0.42636 0.47624 0.15480 0.04740 -0.01171 26 27 28 29 V V V V Eigenvalues -- 0.22272 0.23700 0.24207 0.25175 1 1 N 1S -0.02153 -0.05435 -0.10158 -0.04132 2 1PX -0.02806 0.09584 0.20645 0.10697 3 1PY -0.00233 -0.16993 -0.39777 -0.15368 4 1PZ -0.03942 -0.10225 -0.27755 -0.12409 5 2 H 1S 0.01773 0.26621 0.56903 0.23647 6 3 C 1S 0.05969 0.57141 -0.26472 -0.00653 7 1PX -0.03593 -0.20212 0.03638 -0.00337 8 1PY -0.04090 -0.05123 0.03277 0.00756 9 1PZ -0.11566 0.05900 -0.01839 0.00050 10 4 H 1S 0.05500 -0.37275 0.14118 -0.00482 11 5 H 1S -0.10375 -0.40478 0.14561 -0.00271 12 6 H 1S -0.08891 -0.38521 0.17088 0.00799 13 7 C 1S 0.05580 -0.08127 -0.20573 0.58907 14 1PX 0.11405 -0.06680 -0.09878 0.15556 15 1PY -0.12314 0.03466 0.03697 0.02237 16 1PZ 0.32622 -0.00898 0.00302 -0.13111 17 8 H 1S -0.13563 0.07840 0.14824 -0.32223 18 9 H 1S 0.28031 0.03562 0.11983 -0.47944 19 10 H 1S -0.28059 0.08528 0.16957 -0.35522 20 11 C 1S -0.27300 -0.03706 -0.11383 -0.04572 21 1PX -0.05252 0.08238 -0.14759 -0.02423 22 1PY 0.07224 -0.01760 -0.10704 -0.03383 23 1PZ 0.32694 -0.03536 0.14264 0.01491 24 12 C 1S -0.13130 -0.03321 -0.03076 -0.03788 25 1PX -0.00486 -0.00186 0.02581 -0.11858 26 1PY 0.07077 -0.05574 -0.11874 -0.02786 27 1PZ -0.29601 0.09579 0.10904 0.12564 28 13 H 1S 0.48720 -0.00796 0.14875 0.04201 29 14 H 1S 0.32437 -0.05314 -0.10024 -0.07123 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.69715 2 1PX 0.18589 1.27584 3 1PY 0.20380 0.06364 1.07696 4 1PZ -0.26950 -0.13021 -0.08197 1.37551 5 2 H 1S 0.41741 -0.45684 0.42417 0.60617 0.78325 6 3 C 1S 0.01837 0.04634 0.01064 -0.02754 -0.02223 7 1PX 0.03641 0.05348 0.02676 -0.03206 -0.03970 8 1PY -0.01463 0.04511 0.03350 -0.00177 0.00662 9 1PZ -0.02022 -0.02047 -0.00684 0.00147 0.02082 10 4 H 1S -0.00962 0.01411 0.01230 -0.00031 0.01889 11 5 H 1S -0.00666 0.02071 0.01439 0.00426 0.01127 12 6 H 1S 0.02441 -0.06251 -0.05304 -0.01110 -0.00607 13 7 C 1S -0.02165 -0.03141 -0.00768 0.01715 0.03515 14 1PX 0.02382 0.03057 0.00875 -0.02077 -0.05320 15 1PY -0.03202 -0.02083 0.02224 -0.02427 0.03292 16 1PZ 0.00447 -0.01503 -0.01076 0.00941 0.00721 17 8 H 1S 0.03033 0.04074 -0.04638 0.04828 -0.01929 18 9 H 1S -0.01011 -0.00830 0.02399 -0.03058 0.01147 19 10 H 1S 0.00161 -0.00448 0.00387 -0.01042 0.00076 20 11 C 1S 0.09258 -0.25646 -0.28536 -0.10572 0.02389 21 1PX 0.07413 0.01933 -0.12129 -0.06075 0.00746 22 1PY 0.28053 -0.57825 -0.55285 -0.23986 -0.06627 23 1PZ 0.02311 -0.05237 -0.07462 0.07901 0.00480 24 12 C 1S 0.10492 0.21286 -0.25723 0.19970 0.00676 25 1PX -0.04474 0.02631 0.12437 -0.08457 -0.01522 26 1PY 0.26543 0.42844 -0.49652 0.50737 -0.05853 27 1PZ -0.08087 -0.10212 0.12913 -0.00359 -0.00415 28 13 H 1S -0.02736 -0.00145 -0.00266 0.02502 0.06648 29 14 H 1S 0.02924 0.00832 0.03154 -0.06925 -0.02779 6 7 8 9 10 6 3 C 1S 1.08485 7 1PX -0.02807 1.07627 8 1PY -0.00702 -0.03017 1.17786 9 1PZ 0.01159 0.05008 0.01342 1.16079 10 4 H 1S 0.50052 -0.05930 0.23786 0.81100 0.84532 11 5 H 1S 0.49851 -0.60590 0.37829 -0.45133 0.02816 12 6 H 1S 0.49809 -0.09446 -0.83780 -0.05522 0.03070 13 7 C 1S 0.01311 0.02159 0.00540 -0.00488 0.00037 14 1PX -0.02236 -0.03641 -0.00918 0.00834 -0.00304 15 1PY 0.00678 0.01114 0.00177 -0.00247 -0.00036 16 1PZ 0.00496 0.00769 0.00200 -0.00026 0.00075 17 8 H 1S 0.00217 0.00470 0.00079 -0.00027 0.00185 18 9 H 1S 0.00089 0.00343 0.00014 -0.00184 -0.00022 19 10 H 1S -0.00468 -0.01081 -0.00062 0.00181 -0.00179 20 11 C 1S 0.22906 0.43887 0.13187 -0.16951 0.01284 21 1PX -0.37943 -0.53536 -0.18409 0.26623 0.01175 22 1PY -0.09156 -0.16472 0.06787 0.05990 0.00863 23 1PZ 0.18529 0.30109 0.07679 -0.03819 -0.00449 24 12 C 1S -0.00996 -0.02073 0.00831 -0.01776 -0.00978 25 1PX 0.01373 0.03365 -0.00645 0.00168 0.00935 26 1PY 0.01484 0.02949 -0.00028 0.00204 0.01352 27 1PZ -0.00726 0.02163 -0.01222 0.00152 0.01070 28 13 H 1S -0.01778 -0.02916 -0.00580 0.01935 0.06341 29 14 H 1S -0.00792 -0.00535 -0.00497 0.00846 0.01680 11 12 13 14 15 11 5 H 1S 0.83472 12 6 H 1S 0.03055 0.83482 13 7 C 1S -0.00502 0.00326 1.08080 14 1PX 0.01104 -0.00583 0.04140 1.04691 15 1PY -0.00095 0.00166 -0.01402 0.03992 1.15423 16 1PZ -0.00112 0.00046 -0.01788 0.04355 -0.02182 17 8 H 1S -0.00373 0.00037 0.50435 0.02519 -0.84015 18 9 H 1S -0.00049 0.00091 0.49554 0.13441 0.35190 19 10 H 1S 0.00852 -0.00270 0.50133 0.59539 0.26151 20 11 C 1S -0.00146 -0.00760 -0.00465 0.01287 0.01336 21 1PX -0.01505 -0.00676 -0.01026 0.02713 0.01000 22 1PY 0.01267 -0.02891 0.02895 -0.04938 0.00864 23 1PZ -0.00779 0.00089 0.00649 0.02258 0.01262 24 12 C 1S 0.03940 -0.00728 0.22813 -0.44314 0.14191 25 1PX -0.05268 0.01243 0.37996 -0.54828 0.20267 26 1PY -0.03720 0.00745 -0.10115 0.18419 0.06047 27 1PZ -0.03592 0.01067 -0.16803 0.27699 -0.08108 28 13 H 1S -0.00301 -0.00112 -0.00966 0.00923 -0.00817 29 14 H 1S 0.00021 0.00454 -0.01467 0.02918 -0.00588 16 17 18 19 20 16 1PZ 1.17621 17 8 H 1S -0.07044 0.84744 18 9 H 1S -0.75826 0.02637 0.82829 19 10 H 1S 0.54070 0.02233 0.03134 0.84472 20 11 C 1S 0.01780 -0.01561 -0.00362 0.03968 1.08875 21 1PX 0.00423 -0.02254 -0.00079 0.05295 -0.02269 22 1PY 0.00286 0.00747 0.00728 -0.03368 -0.08316 23 1PZ 0.00583 -0.01919 -0.00230 0.03745 -0.08106 24 12 C 1S 0.15467 -0.00804 0.01799 -0.00704 0.18596 25 1PX 0.25259 -0.00355 -0.00340 0.01403 -0.30658 26 1PY -0.06494 -0.02763 0.01623 0.00920 -0.13390 27 1PZ -0.01963 0.00389 -0.00699 0.01070 -0.22569 28 13 H 1S -0.00955 0.01080 0.00897 0.00042 0.56501 29 14 H 1S -0.02433 0.00893 0.06152 -0.00994 -0.00175 21 22 23 24 25 21 1PX 0.92878 22 1PY -0.08585 0.96113 23 1PZ -0.01405 -0.00960 1.06619 24 12 C 1S 0.30924 -0.11161 0.23107 1.08730 25 1PX -0.37861 0.19177 -0.35512 0.02396 0.95376 26 1PY -0.23658 0.19420 -0.19465 -0.07497 0.06126 27 1PZ -0.34335 0.15005 -0.19152 0.08971 -0.03409 28 13 H 1S 0.09593 -0.21006 -0.76425 0.00785 0.01660 29 14 H 1S -0.02139 0.02224 -0.02334 0.56928 -0.10891 26 27 28 29 26 1PY 0.97237 27 1PZ 0.05167 1.03510 28 13 H 1S 0.04713 0.01196 0.83750 29 14 H 1S -0.13494 0.78152 0.04799 0.86715 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.69715 2 1PX 0.00000 1.27584 3 1PY 0.00000 0.00000 1.07696 4 1PZ 0.00000 0.00000 0.00000 1.37551 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.78325 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08485 7 1PX 0.00000 1.07627 8 1PY 0.00000 0.00000 1.17786 9 1PZ 0.00000 0.00000 0.00000 1.16079 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84532 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.83472 12 6 H 1S 0.00000 0.83482 13 7 C 1S 0.00000 0.00000 1.08080 14 1PX 0.00000 0.00000 0.00000 1.04691 15 1PY 0.00000 0.00000 0.00000 0.00000 1.15423 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.17621 17 8 H 1S 0.00000 0.84744 18 9 H 1S 0.00000 0.00000 0.82829 19 10 H 1S 0.00000 0.00000 0.00000 0.84472 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.08875 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PX 0.92878 22 1PY 0.00000 0.96113 23 1PZ 0.00000 0.00000 1.06619 24 12 C 1S 0.00000 0.00000 0.00000 1.08730 25 1PX 0.00000 0.00000 0.00000 0.00000 0.95376 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 0.97237 27 1PZ 0.00000 1.03510 28 13 H 1S 0.00000 0.00000 0.83750 29 14 H 1S 0.00000 0.00000 0.00000 0.86715 Gross orbital populations: 1 1 1 N 1S 1.69715 2 1PX 1.27584 3 1PY 1.07696 4 1PZ 1.37551 5 2 H 1S 0.78325 6 3 C 1S 1.08485 7 1PX 1.07627 8 1PY 1.17786 9 1PZ 1.16079 10 4 H 1S 0.84532 11 5 H 1S 0.83472 12 6 H 1S 0.83482 13 7 C 1S 1.08080 14 1PX 1.04691 15 1PY 1.15423 16 1PZ 1.17621 17 8 H 1S 0.84744 18 9 H 1S 0.82829 19 10 H 1S 0.84472 20 11 C 1S 1.08875 21 1PX 0.92878 22 1PY 0.96113 23 1PZ 1.06619 24 12 C 1S 1.08730 25 1PX 0.95376 26 1PY 0.97237 27 1PZ 1.03510 28 13 H 1S 0.83750 29 14 H 1S 0.86715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.425468 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.783254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.499775 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845317 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834716 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834824 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 C 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 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.458154 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847442 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828287 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844723 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.044858 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048534 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 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 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 C 0.000000 0.000000 13 H 0.837496 0.000000 14 H 0.000000 0.867153 Mulliken charges: 1 1 N -0.425468 2 H 0.216746 3 C -0.499775 4 H 0.154683 5 H 0.165284 6 H 0.165176 7 C -0.458154 8 H 0.152558 9 H 0.171713 10 H 0.155277 11 C -0.044858 12 C -0.048534 13 H 0.162504 14 H 0.132847 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.208722 3 C -0.014632 7 C 0.021395 11 C 0.117647 12 C 0.084313 APT charges: 1 1 N -0.425468 2 H 0.216746 3 C -0.499775 4 H 0.154683 5 H 0.165284 6 H 0.165176 7 C -0.458154 8 H 0.152558 9 H 0.171713 10 H 0.155277 11 C -0.044858 12 C -0.048534 13 H 0.162504 14 H 0.132847 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.208722 3 C -0.014632 7 C 0.021395 11 C 0.117647 12 C 0.084313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0074 Y= -1.4933 Z= 1.3654 Tot= 2.2603 N-N= 1.182172852136D+02 E-N=-1.988223455893D+02 KE=-1.850676977815D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190648 -1.074788 2 O -0.962044 -0.973947 3 O -0.941150 -0.920668 4 O -0.792855 -0.769451 5 O -0.736507 -0.736486 6 O -0.619504 -0.589278 7 O -0.573086 -0.544111 8 O -0.538813 -0.521295 9 O -0.525607 -0.509014 10 O -0.496516 -0.485131 11 O -0.490388 -0.481014 12 O -0.460394 -0.448432 13 O -0.437899 -0.425415 14 O -0.413624 -0.406444 15 O -0.353317 -0.367913 16 V 0.099488 -0.196402 17 V 0.112235 -0.193064 18 V 0.140446 -0.163623 19 V 0.148167 -0.183776 20 V 0.165870 -0.165734 21 V 0.194807 -0.241645 22 V 0.201256 -0.227116 23 V 0.203131 -0.217318 24 V 0.215013 -0.213744 25 V 0.216901 -0.219991 26 V 0.222716 -0.215144 27 V 0.237000 -0.224366 28 V 0.242068 -0.185107 29 V 0.251753 -0.222021 Total kinetic energy from orbitals=-1.850676977815D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 24.299 -0.431 24.119 3.341 0.518 20.533 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 7 0.000011859 -0.000010965 0.000072354 2 1 0.000000764 -0.000006489 0.000005537 3 6 -0.000008067 0.000011006 -0.000035142 4 1 -0.000001957 -0.000000344 -0.000004054 5 1 0.000000788 -0.000000152 -0.000002656 6 1 0.000000923 0.000002107 -0.000003576 7 6 0.000383372 -0.000121153 -0.000160348 8 1 0.000062428 0.000604872 0.000178880 9 1 -0.000079532 -0.000376735 0.000454955 10 1 -0.000440697 -0.000087851 -0.000465590 11 6 -0.000000116 0.000032585 0.000000552 12 6 0.000074284 -0.000054169 -0.000037955 13 1 -0.000000886 0.000008850 0.000003476 14 1 -0.000003162 -0.000001563 -0.000006431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604872 RMS 0.000181345 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000641070 RMS 0.000138211 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00041 0.00049 0.01983 0.02186 0.02705 Eigenvalues --- 0.02868 0.03210 0.03556 0.03599 0.03635 Eigenvalues --- 0.03675 0.06796 0.07323 0.08786 0.10775 Eigenvalues --- 0.10837 0.11584 0.11756 0.12455 0.12627 Eigenvalues --- 0.12760 0.16807 0.24688 0.25843 0.25944 Eigenvalues --- 0.25998 0.26021 0.26202 0.26375 0.26812 Eigenvalues --- 0.27782 0.28542 0.29295 0.37095 0.43820 Eigenvalues --- 0.46124 RFO step: Lambda=-4.27721620D-05 EMin= 4.05072108D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03764875 RMS(Int)= 0.00138848 Iteration 2 RMS(Cart)= 0.00144109 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92702 0.00000 0.00000 0.00002 0.00002 1.92705 R2 2.82290 -0.00001 0.00000 0.00013 0.00013 2.82303 R3 2.83456 -0.00005 0.00000 -0.00016 -0.00016 2.83440 R4 2.07139 0.00000 0.00000 -0.00002 -0.00002 2.07136 R5 2.07668 0.00000 0.00000 0.00001 0.00001 2.07669 R6 2.07593 0.00000 0.00000 0.00001 0.00001 2.07594 R7 2.84556 -0.00001 0.00000 -0.00006 -0.00006 2.84550 R8 2.07404 -0.00063 0.00000 -0.00243 -0.00243 2.07161 R9 2.08198 -0.00059 0.00000 -0.00262 -0.00262 2.07936 R10 2.07546 -0.00064 0.00000 -0.00148 -0.00148 2.07399 R11 2.84534 -0.00007 0.00000 -0.00020 -0.00020 2.84514 R12 2.89154 0.00005 0.00000 -0.00008 -0.00008 2.89145 R13 2.08291 0.00000 0.00000 0.00003 0.00003 2.08294 R14 2.07716 -0.00001 0.00000 0.00017 0.00017 2.07733 A1 2.01738 0.00004 0.00000 -0.00010 -0.00010 2.01728 A2 2.01186 0.00003 0.00000 -0.00035 -0.00035 2.01152 A3 1.87176 0.00000 0.00000 0.00003 0.00003 1.87179 A4 1.86792 0.00000 0.00000 0.00002 0.00002 1.86794 A5 1.97845 0.00000 0.00000 0.00007 0.00007 1.97851 A6 1.87370 0.00000 0.00000 -0.00003 -0.00003 1.87368 A7 1.93501 0.00000 0.00000 -0.00006 -0.00006 1.93495 A8 1.93232 0.00000 0.00000 -0.00003 -0.00003 1.93229 A9 1.88094 -0.00007 0.00000 0.00092 0.00091 1.88186 A10 1.89009 -0.00006 0.00000 0.00053 0.00053 1.89061 A11 1.93699 0.00007 0.00000 0.00061 0.00060 1.93759 A12 1.86212 -0.00006 0.00000 -0.00220 -0.00219 1.85992 A13 1.94950 0.00006 0.00000 0.00206 0.00206 1.95156 A14 1.94105 0.00005 0.00000 -0.00197 -0.00196 1.93908 A15 2.11630 0.00000 0.00000 0.00009 0.00009 2.11639 A16 1.98354 0.00003 0.00000 -0.00006 -0.00006 1.98347 A17 2.09518 0.00007 0.00000 0.00057 0.00057 2.09576 A18 1.97834 -0.00003 0.00000 -0.00041 -0.00041 1.97793 A19 2.07440 -0.00002 0.00000 0.00006 0.00006 2.07446 A20 2.03210 0.00002 0.00000 -0.00031 -0.00031 2.03179 A21 2.08149 -0.00003 0.00000 -0.00015 -0.00015 2.08134 A22 2.10503 -0.00005 0.00000 0.00130 0.00130 2.10633 A23 1.97333 0.00001 0.00000 -0.00092 -0.00092 1.97241 A24 2.06489 0.00004 0.00000 0.00047 0.00047 2.06536 D1 0.04561 0.00004 0.00000 0.00102 0.00102 0.04663 D2 2.49827 0.00002 0.00000 0.00030 0.00030 2.49857 D3 -2.47688 -0.00003 0.00000 0.00176 0.00176 -2.47511 D4 -0.01147 -0.00002 0.00000 -0.00066 -0.00066 -0.01213 D5 -0.70051 0.00000 0.00000 -0.00103 -0.00103 -0.70155 D6 0.52805 -0.00001 0.00000 -0.00084 -0.00084 0.52721 D7 3.12815 0.00001 0.00000 -0.00043 -0.00043 3.12772 D8 1.40569 0.00000 0.00000 -0.00099 -0.00099 1.40470 D9 2.63426 0.00000 0.00000 -0.00080 -0.00080 2.63346 D10 -1.04883 0.00001 0.00000 -0.00039 -0.00039 -1.04922 D11 -2.79981 0.00000 0.00000 -0.00109 -0.00109 -2.80089 D12 -1.57125 -0.00001 0.00000 -0.00089 -0.00089 -1.57214 D13 1.02885 0.00000 0.00000 -0.00049 -0.00049 1.02837 D14 -2.47631 -0.00004 0.00000 -0.09936 -0.09936 -2.57567 D15 -1.28769 -0.00006 0.00000 -0.09899 -0.09899 -1.38669 D16 1.30056 -0.00004 0.00000 -0.09736 -0.09737 1.20320 D17 -0.37684 -0.00004 0.00000 -0.09639 -0.09639 -0.47322 D18 0.81178 -0.00005 0.00000 -0.09602 -0.09602 0.71576 D19 -2.88315 -0.00003 0.00000 -0.09439 -0.09439 -2.97753 D20 1.70151 -0.00004 0.00000 -0.09911 -0.09911 1.60240 D21 2.89013 -0.00006 0.00000 -0.09874 -0.09874 2.79139 D22 -0.80480 -0.00004 0.00000 -0.09711 -0.09711 -0.90191 D23 2.52799 -0.00001 0.00000 0.00110 0.00110 2.52910 D24 -0.03219 -0.00002 0.00000 -0.00020 -0.00020 -0.03239 D25 -0.04283 -0.00002 0.00000 0.00081 0.00081 -0.04202 D26 -2.60301 -0.00003 0.00000 -0.00050 -0.00050 -2.60351 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.144586 0.001800 NO RMS Displacement 0.037623 0.001200 NO Predicted change in Energy=-2.321855D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.053720 1.187093 0.049004 2 1 0 -0.425441 1.686424 0.797977 3 6 0 -1.966561 -0.470966 0.103264 4 1 0 -2.058245 -0.329742 1.186373 5 1 0 -2.779996 0.097022 -0.369363 6 1 0 -2.149451 -1.535127 -0.098969 7 6 0 1.955095 -0.504494 -0.172122 8 1 0 2.033834 -1.585130 -0.338811 9 1 0 2.114497 -0.002231 -1.138089 10 1 0 2.780728 -0.195114 0.481432 11 6 0 -0.628841 -0.047312 -0.442973 12 6 0 0.622894 -0.146906 0.431336 13 1 0 -0.532244 -0.202496 -1.529955 14 1 0 0.510156 -0.502618 1.465340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019749 0.000000 3 C 2.614123 2.740804 0.000000 4 H 2.838097 2.623323 1.096119 0.000000 5 H 3.064838 3.071288 1.098937 1.767305 0.000000 6 H 3.505188 3.762329 1.098538 1.764477 1.770484 7 C 2.554523 3.377597 3.931456 4.240630 4.777218 8 H 3.428771 4.247750 4.176117 4.543929 5.099366 9 H 2.659038 3.612643 4.291352 4.787709 4.955487 10 H 3.087729 3.730939 4.770310 4.891904 5.633015 11 C 1.493883 2.141767 1.505773 2.185802 2.157248 12 C 1.499897 2.143486 2.630195 2.791419 3.504324 13 H 2.183442 2.999781 2.190147 3.118222 2.547366 14 H 2.251547 2.472371 2.826726 2.589284 3.814552 6 7 8 9 10 6 H 0.000000 7 C 4.232594 0.000000 8 H 4.190453 1.096248 0.000000 9 H 4.648741 1.100349 1.775083 0.000000 10 H 5.141903 1.097506 1.778425 1.761794 0.000000 11 C 2.155038 2.638011 3.076617 2.830392 3.535751 12 C 3.145518 1.505586 2.156934 2.170000 2.158954 13 H 2.537515 2.849872 3.148850 2.683077 3.875761 14 H 3.253713 2.183835 2.597766 3.098731 2.493618 11 12 13 14 11 C 0.000000 12 C 1.530090 0.000000 13 H 1.102244 2.276861 0.000000 14 H 2.268541 1.099275 3.185665 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 7 0 0.034553 1.213975 -0.127832 2 1 0 -0.471508 1.801378 0.534548 3 6 0 -1.953328 -0.466036 0.116159 4 1 0 -2.072726 -0.178000 1.166994 5 1 0 -2.766701 0.012219 -0.447188 6 1 0 -2.110471 -1.551847 0.060424 7 6 0 1.973533 -0.448236 -0.073050 8 1 0 2.077404 -1.539475 -0.086044 9 1 0 2.145218 -0.081384 -1.096139 10 1 0 2.777613 -0.032457 0.547516 11 6 0 -0.611991 -0.091961 -0.456762 12 6 0 0.620977 -0.040766 0.447862 13 1 0 -0.487317 -0.394244 -1.509389 14 1 0 0.491472 -0.252021 1.518846 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6605489 3.3922724 2.9766844 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2199661045 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\Trans\ring closed.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004082 -0.000422 -0.000442 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892185. 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) = 0.203518652272E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001024 -0.000000169 -0.000003478 2 1 -0.000001040 -0.000000255 0.000000568 3 6 -0.000001919 0.000001487 -0.000001257 4 1 0.000000068 -0.000000147 -0.000000085 5 1 -0.000000357 -0.000000074 0.000000233 6 1 0.000000148 -0.000000212 0.000000144 7 6 0.000009755 0.000009075 -0.000007144 8 1 0.000020994 0.000001197 -0.000005135 9 1 -0.000002868 -0.000015724 0.000000652 10 1 0.000005351 -0.000000912 0.000002805 11 6 -0.000008214 0.000013100 0.000008556 12 6 -0.000015460 -0.000014380 0.000007011 13 1 -0.000000902 0.000001845 -0.000001361 14 1 -0.000006581 0.000005170 -0.000001511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020994 RMS 0.000006723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034453 RMS 0.000007264 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.29D-05 DEPred=-2.32D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 5.0454D-01 8.7783D-01 Trust test= 9.85D-01 RLast= 2.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00042 0.00049 0.01983 0.02186 0.02705 Eigenvalues --- 0.02867 0.03213 0.03556 0.03599 0.03635 Eigenvalues --- 0.03675 0.06795 0.07323 0.08787 0.10775 Eigenvalues --- 0.10830 0.11584 0.11760 0.12454 0.12627 Eigenvalues --- 0.12761 0.16812 0.24682 0.25843 0.25943 Eigenvalues --- 0.25998 0.26021 0.26202 0.26376 0.26796 Eigenvalues --- 0.27733 0.28502 0.29280 0.37108 0.43846 Eigenvalues --- 0.46144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.02117144D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06886 -0.06886 Iteration 1 RMS(Cart)= 0.00288798 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 R2 2.82303 -0.00001 0.00001 -0.00004 -0.00003 2.82300 R3 2.83440 0.00000 -0.00001 0.00004 0.00003 2.83443 R4 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 R5 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R6 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 R7 2.84550 0.00000 0.00000 0.00001 0.00001 2.84551 R8 2.07161 0.00000 -0.00017 0.00014 -0.00003 2.07158 R9 2.07936 -0.00001 -0.00018 0.00010 -0.00008 2.07928 R10 2.07399 0.00001 -0.00010 0.00018 0.00008 2.07407 R11 2.84514 0.00003 -0.00001 0.00005 0.00003 2.84518 R12 2.89145 0.00001 -0.00001 0.00001 0.00001 2.89146 R13 2.08294 0.00000 0.00000 0.00000 0.00001 2.08294 R14 2.07733 0.00000 0.00001 -0.00001 0.00000 2.07733 A1 2.01728 -0.00001 -0.00001 0.00000 -0.00001 2.01728 A2 2.01152 0.00000 -0.00002 0.00001 -0.00001 2.01150 A3 1.87179 0.00000 0.00000 0.00000 0.00000 1.87179 A4 1.86794 0.00000 0.00000 0.00000 0.00000 1.86794 A5 1.97851 0.00000 0.00000 0.00000 0.00000 1.97852 A6 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A7 1.93495 0.00000 0.00000 0.00001 0.00000 1.93495 A8 1.93229 0.00000 0.00000 0.00000 0.00000 1.93228 A9 1.88186 -0.00002 0.00006 -0.00014 -0.00007 1.88178 A10 1.89061 -0.00001 0.00004 -0.00010 -0.00006 1.89055 A11 1.93759 0.00003 0.00004 0.00021 0.00025 1.93784 A12 1.85992 0.00000 -0.00015 0.00011 -0.00004 1.85988 A13 1.95156 0.00000 0.00014 -0.00001 0.00013 1.95169 A14 1.93908 0.00000 -0.00014 -0.00008 -0.00022 1.93886 A15 2.11639 0.00000 0.00001 0.00000 0.00000 2.11639 A16 1.98347 0.00000 0.00000 0.00000 0.00000 1.98347 A17 2.09576 0.00000 0.00004 -0.00005 -0.00001 2.09575 A18 1.97793 0.00000 -0.00003 0.00000 -0.00003 1.97791 A19 2.07446 0.00000 0.00000 0.00004 0.00004 2.07450 A20 2.03179 0.00000 -0.00002 -0.00011 -0.00013 2.03166 A21 2.08134 0.00000 -0.00001 -0.00006 -0.00007 2.08127 A22 2.10633 0.00001 0.00009 0.00021 0.00030 2.10663 A23 1.97241 0.00000 -0.00006 0.00003 -0.00003 1.97238 A24 2.06536 -0.00001 0.00003 -0.00010 -0.00007 2.06528 D1 0.04663 0.00000 0.00007 -0.00007 0.00000 0.04663 D2 2.49857 0.00000 0.00002 -0.00006 -0.00004 2.49853 D3 -2.47511 0.00001 0.00012 0.00029 0.00042 -2.47470 D4 -0.01213 0.00000 -0.00005 0.00011 0.00006 -0.01207 D5 -0.70155 0.00000 -0.00007 0.00004 -0.00003 -0.70157 D6 0.52721 0.00000 -0.00006 0.00005 -0.00001 0.52720 D7 3.12772 0.00000 -0.00003 0.00004 0.00001 3.12773 D8 1.40470 0.00000 -0.00007 0.00004 -0.00002 1.40468 D9 2.63346 0.00000 -0.00005 0.00005 -0.00001 2.63345 D10 -1.04922 0.00000 -0.00003 0.00004 0.00002 -1.04921 D11 -2.80089 0.00000 -0.00007 0.00005 -0.00002 -2.80092 D12 -1.57214 0.00000 -0.00006 0.00006 0.00000 -1.57214 D13 1.02837 0.00000 -0.00003 0.00005 0.00002 1.02838 D14 -2.57567 0.00000 -0.00684 -0.00090 -0.00774 -2.58342 D15 -1.38669 -0.00001 -0.00682 -0.00092 -0.00774 -1.39442 D16 1.20320 0.00000 -0.00670 -0.00069 -0.00740 1.19580 D17 -0.47322 0.00000 -0.00664 -0.00094 -0.00758 -0.48080 D18 0.71576 -0.00001 -0.00661 -0.00096 -0.00757 0.70820 D19 -2.97753 0.00000 -0.00650 -0.00073 -0.00723 -2.98477 D20 1.60240 0.00000 -0.00682 -0.00086 -0.00769 1.59471 D21 2.79139 -0.00001 -0.00680 -0.00088 -0.00768 2.78371 D22 -0.90191 0.00000 -0.00669 -0.00066 -0.00734 -0.90926 D23 2.52910 0.00001 0.00008 0.00023 0.00030 2.52940 D24 -0.03239 0.00000 -0.00001 -0.00006 -0.00007 -0.03246 D25 -0.04202 0.00001 0.00006 0.00025 0.00030 -0.04172 D26 -2.60351 0.00000 -0.00003 -0.00004 -0.00007 -2.60359 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.011129 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-1.185662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.054068 1.186888 0.050458 2 1 0 -0.424958 1.685507 0.799995 3 6 0 -1.966768 -0.470547 0.102731 4 1 0 -2.058438 -0.330573 1.186004 5 1 0 -2.779994 0.098275 -0.369250 6 1 0 -2.150011 -1.534408 -0.100763 7 6 0 1.955175 -0.504687 -0.172199 8 1 0 2.037143 -1.585934 -0.333184 9 1 0 2.111849 -0.007202 -1.141032 10 1 0 2.780715 -0.189225 0.478631 11 6 0 -0.628882 -0.046706 -0.442966 12 6 0 0.622786 -0.147757 0.431279 13 1 0 -0.532336 -0.200639 -1.530133 14 1 0 0.509796 -0.504588 1.464873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019751 0.000000 3 C 2.614115 2.740788 0.000000 4 H 2.838104 2.623326 1.096118 0.000000 5 H 3.064823 3.071259 1.098937 1.767305 0.000000 6 H 3.505180 3.762316 1.098539 1.764475 1.770486 7 C 2.554449 3.377446 3.931715 4.240768 4.777470 8 H 3.430497 4.248336 4.179164 4.545068 5.103202 9 H 2.660820 3.615002 4.289143 4.786539 4.953474 10 H 3.084092 3.727497 4.770643 4.892622 5.632321 11 C 1.493868 2.141751 1.505777 2.185807 2.157253 12 C 1.499914 2.143496 2.630195 2.791414 3.504325 13 H 2.183430 2.999761 2.190135 3.118215 2.547345 14 H 2.251521 2.472315 2.826651 2.589184 3.814468 6 7 8 9 10 6 H 0.000000 7 C 4.232963 0.000000 8 H 4.193916 1.096235 0.000000 9 H 4.645209 1.100306 1.774991 0.000000 10 H 5.143663 1.097548 1.778408 1.761767 0.000000 11 C 2.155039 2.638259 3.080416 2.828509 3.534827 12 C 3.145517 1.505604 2.157119 2.170075 2.158846 13 H 2.537501 2.850288 3.154989 2.679651 3.874476 14 H 3.253662 2.183833 2.595208 3.099146 2.495837 11 12 13 14 11 C 0.000000 12 C 1.530094 0.000000 13 H 1.102247 2.276893 0.000000 14 H 2.268500 1.099277 3.185668 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 7 0 0.034610 1.213877 -0.127698 2 1 0 -0.471339 1.801214 0.534829 3 6 0 -1.953442 -0.465942 0.116145 4 1 0 -2.072722 -0.178106 1.167049 5 1 0 -2.766803 0.012524 -0.447039 6 1 0 -2.110717 -1.551724 0.060206 7 6 0 1.973678 -0.448121 -0.073054 8 1 0 2.080863 -1.539086 -0.079188 9 1 0 2.142595 -0.087439 -1.098749 10 1 0 2.777609 -0.025940 0.543443 11 6 0 -0.612102 -0.091915 -0.456809 12 6 0 0.620938 -0.041046 0.447742 13 1 0 -0.487581 -0.394001 -1.509513 14 1 0 0.491394 -0.252439 1.518696 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6623070 3.3918810 2.9764882 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2190812233 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\Trans\ring closed.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000253 -0.000032 -0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892185. 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) = 0.203517460903E-01 A.U. after 9 cycles NFock= 8 Conv=0.88D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000164 -0.000000256 -0.000000669 2 1 -0.000000111 -0.000000010 0.000000030 3 6 -0.000000134 0.000000103 -0.000000103 4 1 0.000000007 -0.000000007 -0.000000002 5 1 -0.000000030 -0.000000005 0.000000017 6 1 0.000000011 -0.000000018 0.000000024 7 6 0.000000684 0.000000735 -0.000000940 8 1 0.000001715 0.000000035 -0.000000827 9 1 -0.000000138 -0.000000952 0.000000134 10 1 0.000000531 -0.000000519 0.000000548 11 6 -0.000000682 0.000000947 0.000000747 12 6 -0.000001180 -0.000001113 0.000001127 13 1 0.000000001 0.000000199 -0.000000135 14 1 -0.000000511 0.000000862 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001715 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003071 RMS 0.000000622 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= -1.19D-07 DEPred=-1.19D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.27D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00042 0.00049 0.01982 0.02184 0.02705 Eigenvalues --- 0.02866 0.03205 0.03556 0.03597 0.03635 Eigenvalues --- 0.03675 0.06795 0.07322 0.08787 0.10774 Eigenvalues --- 0.10805 0.11584 0.11728 0.12447 0.12627 Eigenvalues --- 0.12760 0.16807 0.24681 0.25843 0.25937 Eigenvalues --- 0.25998 0.26018 0.26202 0.26371 0.26793 Eigenvalues --- 0.27727 0.28500 0.29278 0.37093 0.43805 Eigenvalues --- 0.46107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.45452251D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.04129 -0.04437 0.00307 Iteration 1 RMS(Cart)= 0.00001558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 R2 2.82300 0.00000 0.00000 0.00000 0.00000 2.82300 R3 2.83443 0.00000 0.00000 0.00000 0.00000 2.83443 R4 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 R5 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R6 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 R7 2.84551 0.00000 0.00000 0.00000 0.00000 2.84551 R8 2.07158 0.00000 0.00001 -0.00001 0.00000 2.07158 R9 2.07928 0.00000 0.00000 -0.00001 0.00000 2.07928 R10 2.07407 0.00000 0.00001 -0.00001 0.00000 2.07407 R11 2.84518 0.00000 0.00000 0.00000 0.00001 2.84518 R12 2.89146 0.00000 0.00000 0.00000 0.00000 2.89146 R13 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R14 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A1 2.01728 0.00000 0.00000 0.00000 0.00000 2.01728 A2 2.01150 0.00000 0.00000 0.00000 0.00000 2.01150 A3 1.87179 0.00000 0.00000 0.00000 0.00000 1.87179 A4 1.86794 0.00000 0.00000 0.00000 0.00000 1.86794 A5 1.97852 0.00000 0.00000 0.00000 0.00000 1.97852 A6 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A7 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A8 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A9 1.88178 0.00000 -0.00001 -0.00001 -0.00001 1.88177 A10 1.89055 0.00000 0.00000 -0.00001 -0.00001 1.89054 A11 1.93784 0.00000 0.00001 0.00001 0.00002 1.93786 A12 1.85988 0.00000 0.00001 0.00000 0.00001 1.85989 A13 1.95169 0.00000 0.00000 0.00000 0.00000 1.95169 A14 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A15 2.11639 0.00000 0.00000 0.00000 0.00000 2.11640 A16 1.98347 0.00000 0.00000 0.00000 0.00000 1.98347 A17 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A18 1.97791 0.00000 0.00000 0.00000 0.00000 1.97791 A19 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A20 2.03166 0.00000 0.00000 0.00000 -0.00001 2.03165 A21 2.08127 0.00000 0.00000 -0.00001 -0.00001 2.08126 A22 2.10663 0.00000 0.00001 0.00000 0.00001 2.10664 A23 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A24 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 D1 0.04663 0.00000 0.00000 0.00000 0.00000 0.04663 D2 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 D3 -2.47470 0.00000 0.00001 0.00000 0.00001 -2.47468 D4 -0.01207 0.00000 0.00000 0.00000 0.00000 -0.01207 D5 -0.70157 0.00000 0.00000 0.00000 0.00001 -0.70157 D6 0.52720 0.00000 0.00000 0.00001 0.00001 0.52721 D7 3.12773 0.00000 0.00000 0.00001 0.00001 3.12774 D8 1.40468 0.00000 0.00000 0.00000 0.00001 1.40468 D9 2.63345 0.00000 0.00000 0.00001 0.00001 2.63346 D10 -1.04921 0.00000 0.00000 0.00001 0.00001 -1.04920 D11 -2.80092 0.00000 0.00000 0.00000 0.00001 -2.80091 D12 -1.57214 0.00000 0.00000 0.00001 0.00001 -1.57213 D13 1.02838 0.00000 0.00000 0.00001 0.00001 1.02839 D14 -2.58342 0.00000 -0.00001 0.00003 0.00002 -2.58340 D15 -1.39442 0.00000 -0.00002 0.00003 0.00002 -1.39441 D16 1.19580 0.00000 -0.00001 0.00004 0.00004 1.19584 D17 -0.48080 0.00000 -0.00002 0.00003 0.00001 -0.48079 D18 0.70820 0.00000 -0.00002 0.00003 0.00001 0.70821 D19 -2.98477 0.00000 -0.00001 0.00004 0.00003 -2.98474 D20 1.59471 0.00000 -0.00001 0.00004 0.00002 1.59473 D21 2.78371 0.00000 -0.00001 0.00003 0.00002 2.78373 D22 -0.90926 0.00000 0.00000 0.00005 0.00004 -0.90922 D23 2.52940 0.00000 0.00001 0.00001 0.00001 2.52942 D24 -0.03246 0.00000 0.00000 -0.00001 -0.00001 -0.03247 D25 -0.04172 0.00000 0.00001 0.00001 0.00002 -0.04171 D26 -2.60359 0.00000 0.00000 -0.00001 -0.00001 -2.60360 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-8.914584D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0198 -DE/DX = 0.0 ! ! R2 R(1,11) 1.4939 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4999 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0961 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0985 -DE/DX = 0.0 ! ! R7 R(3,11) 1.5058 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1003 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0975 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5056 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5301 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1022 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,11) 115.5814 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.2507 -DE/DX = 0.0 ! ! A3 A(4,3,5) 107.2456 -DE/DX = 0.0 ! ! A4 A(4,3,6) 107.0249 -DE/DX = 0.0 ! ! A5 A(4,3,11) 113.3607 -DE/DX = 0.0 ! ! A6 A(5,3,6) 107.354 -DE/DX = 0.0 ! ! A7 A(5,3,11) 110.8645 -DE/DX = 0.0 ! ! A8 A(6,3,11) 110.7118 -DE/DX = 0.0 ! ! A9 A(8,7,9) 107.8183 -DE/DX = 0.0 ! ! A10 A(8,7,10) 108.3206 -DE/DX = 0.0 ! ! A11 A(8,7,12) 111.0301 -DE/DX = 0.0 ! ! A12 A(9,7,10) 106.5633 -DE/DX = 0.0 ! ! A13 A(9,7,12) 111.8237 -DE/DX = 0.0 ! ! A14 A(10,7,12) 111.0887 -DE/DX = 0.0 ! ! A15 A(1,11,3) 121.2604 -DE/DX = 0.0 ! ! A16 A(1,11,13) 113.6444 -DE/DX = 0.0 ! ! A17 A(3,11,12) 120.0774 -DE/DX = 0.0 ! ! A18 A(3,11,13) 113.3258 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8603 -DE/DX = 0.0 ! ! A20 A(1,12,7) 116.4057 -DE/DX = 0.0 ! ! A21 A(1,12,14) 119.2479 -DE/DX = 0.0 ! ! A22 A(7,12,11) 120.7012 -DE/DX = 0.0 ! ! A23 A(7,12,14) 113.0092 -DE/DX = 0.0 ! ! A24 A(11,12,14) 118.3321 -DE/DX = 0.0 ! ! D1 D(2,1,11,3) 2.6719 -DE/DX = 0.0 ! ! D2 D(2,1,11,13) 143.1551 -DE/DX = 0.0 ! ! D3 D(2,1,12,7) -141.7898 -DE/DX = 0.0 ! ! D4 D(2,1,12,14) -0.6917 -DE/DX = 0.0 ! ! D5 D(4,3,11,1) -40.1972 -DE/DX = 0.0 ! ! D6 D(4,3,11,12) 30.2065 -DE/DX = 0.0 ! ! D7 D(4,3,11,13) 179.2056 -DE/DX = 0.0 ! ! D8 D(5,3,11,1) 80.4821 -DE/DX = 0.0 ! ! D9 D(5,3,11,12) 150.8858 -DE/DX = 0.0 ! ! D10 D(5,3,11,13) -60.1151 -DE/DX = 0.0 ! ! D11 D(6,3,11,1) -160.4807 -DE/DX = 0.0 ! ! D12 D(6,3,11,12) -90.0771 -DE/DX = 0.0 ! ! D13 D(6,3,11,13) 58.9221 -DE/DX = 0.0 ! ! D14 D(8,7,12,1) -148.0189 -DE/DX = 0.0 ! ! D15 D(8,7,12,11) -79.8945 -DE/DX = 0.0 ! ! D16 D(8,7,12,14) 68.5143 -DE/DX = 0.0 ! ! D17 D(9,7,12,1) -27.5478 -DE/DX = 0.0 ! ! D18 D(9,7,12,11) 40.5766 -DE/DX = 0.0 ! ! D19 D(9,7,12,14) -171.0146 -DE/DX = 0.0 ! ! D20 D(10,7,12,1) 91.3702 -DE/DX = 0.0 ! ! D21 D(10,7,12,11) 159.4946 -DE/DX = 0.0 ! ! D22 D(10,7,12,14) -52.0966 -DE/DX = 0.0 ! ! D23 D(3,11,12,7) 144.924 -DE/DX = 0.0 ! ! D24 D(3,11,12,14) -1.8599 -DE/DX = 0.0 ! ! D25 D(13,11,12,7) -2.3906 -DE/DX = 0.0 ! ! D26 D(13,11,12,14) -149.1745 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.054068 1.186888 0.050458 2 1 0 -0.424958 1.685507 0.799995 3 6 0 -1.966768 -0.470547 0.102731 4 1 0 -2.058438 -0.330573 1.186004 5 1 0 -2.779994 0.098275 -0.369250 6 1 0 -2.150011 -1.534408 -0.100763 7 6 0 1.955175 -0.504687 -0.172199 8 1 0 2.037143 -1.585934 -0.333184 9 1 0 2.111849 -0.007202 -1.141032 10 1 0 2.780715 -0.189225 0.478631 11 6 0 -0.628882 -0.046706 -0.442966 12 6 0 0.622786 -0.147757 0.431279 13 1 0 -0.532336 -0.200639 -1.530133 14 1 0 0.509796 -0.504588 1.464873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019751 0.000000 3 C 2.614115 2.740788 0.000000 4 H 2.838104 2.623326 1.096118 0.000000 5 H 3.064823 3.071259 1.098937 1.767305 0.000000 6 H 3.505180 3.762316 1.098539 1.764475 1.770486 7 C 2.554449 3.377446 3.931715 4.240768 4.777470 8 H 3.430497 4.248336 4.179164 4.545068 5.103202 9 H 2.660820 3.615002 4.289143 4.786539 4.953474 10 H 3.084092 3.727497 4.770643 4.892622 5.632321 11 C 1.493868 2.141751 1.505777 2.185807 2.157253 12 C 1.499914 2.143496 2.630195 2.791414 3.504325 13 H 2.183430 2.999761 2.190135 3.118215 2.547345 14 H 2.251521 2.472315 2.826651 2.589184 3.814468 6 7 8 9 10 6 H 0.000000 7 C 4.232963 0.000000 8 H 4.193916 1.096235 0.000000 9 H 4.645209 1.100306 1.774991 0.000000 10 H 5.143663 1.097548 1.778408 1.761767 0.000000 11 C 2.155039 2.638259 3.080416 2.828509 3.534827 12 C 3.145517 1.505604 2.157119 2.170075 2.158846 13 H 2.537501 2.850288 3.154989 2.679651 3.874476 14 H 3.253662 2.183833 2.595208 3.099146 2.495837 11 12 13 14 11 C 0.000000 12 C 1.530094 0.000000 13 H 1.102247 2.276893 0.000000 14 H 2.268500 1.099277 3.185668 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 7 0 0.034610 1.213877 -0.127698 2 1 0 -0.471339 1.801214 0.534829 3 6 0 -1.953442 -0.465942 0.116145 4 1 0 -2.072722 -0.178106 1.167049 5 1 0 -2.766803 0.012524 -0.447039 6 1 0 -2.110717 -1.551724 0.060206 7 6 0 1.973678 -0.448121 -0.073054 8 1 0 2.080863 -1.539086 -0.079188 9 1 0 2.142595 -0.087439 -1.098749 10 1 0 2.777609 -0.025940 0.543443 11 6 0 -0.612102 -0.091915 -0.456809 12 6 0 0.620938 -0.041046 0.447742 13 1 0 -0.487581 -0.394001 -1.509513 14 1 0 0.491394 -0.252439 1.518696 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6623070 3.3918810 2.9764882 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19070 -0.96241 -0.94142 -0.79300 -0.73672 Alpha occ. eigenvalues -- -0.61948 -0.57318 -0.53863 -0.52589 -0.49655 Alpha occ. eigenvalues -- -0.49024 -0.46090 -0.43807 -0.41368 -0.35324 Alpha virt. eigenvalues -- 0.09950 0.11219 0.14040 0.14815 0.16581 Alpha virt. eigenvalues -- 0.19475 0.20130 0.20312 0.21530 0.21705 Alpha virt. eigenvalues -- 0.22250 0.23700 0.24210 0.25192 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19070 -0.96241 -0.94142 -0.79300 -0.73672 1 1 N 1S 0.61073 -0.01994 -0.39682 -0.33725 -0.13195 2 1PX -0.06214 -0.10952 0.06868 0.08482 0.13290 3 1PY -0.21357 0.02725 -0.05491 -0.33293 -0.01690 4 1PZ 0.09690 -0.01407 -0.08300 -0.18092 0.20501 5 2 H 1S 0.21466 0.02780 -0.19227 -0.32726 -0.01003 6 3 C 1S 0.14809 0.50995 0.42456 -0.22637 0.08819 7 1PX 0.08108 0.02684 0.01361 0.17694 -0.08413 8 1PY 0.03808 0.01247 -0.02714 0.00399 -0.04630 9 1PZ -0.00952 -0.02506 -0.01645 -0.07792 0.15897 10 4 H 1S 0.07026 0.21977 0.18095 -0.15876 0.13503 11 5 H 1S 0.05181 0.22958 0.18612 -0.15283 0.01714 12 6 H 1S 0.04718 0.22306 0.20681 -0.11747 0.06848 13 7 C 1S 0.12529 -0.46637 0.44698 -0.23829 -0.20104 14 1PX -0.07550 0.04106 -0.02304 -0.15120 -0.18820 15 1PY 0.03221 -0.01718 -0.01859 0.01479 0.05371 16 1PZ 0.00768 -0.02653 0.01802 -0.00062 0.17478 17 8 H 1S 0.04168 -0.20144 0.21330 -0.12695 -0.13579 18 9 H 1S 0.05802 -0.19641 0.18781 -0.11410 -0.19539 19 10 H 1S 0.04196 -0.20755 0.19692 -0.16857 -0.10325 20 11 C 1S 0.41179 0.22937 0.17912 0.38422 -0.28592 21 1PX 0.11604 -0.22462 -0.10990 0.18396 0.05685 22 1PY 0.13323 -0.03834 -0.17201 -0.08280 -0.06304 23 1PZ 0.10786 0.02086 0.00660 -0.05733 0.27870 24 12 C 1S 0.40593 -0.26646 0.18978 0.21138 0.44694 25 1PX -0.13466 -0.19368 0.13863 -0.17633 -0.01901 26 1PY 0.12040 0.02244 -0.17119 -0.08541 -0.01246 27 1PZ -0.10156 0.02436 -0.01368 -0.10605 0.29993 28 13 H 1S 0.12330 0.08391 0.10336 0.22529 -0.27176 29 14 H 1S 0.13218 -0.09772 0.09809 0.05748 0.38699 6 7 8 9 10 O O O O O Eigenvalues -- -0.61948 -0.57318 -0.53863 -0.52589 -0.49655 1 1 N 1S -0.07538 -0.14548 -0.02831 -0.04882 0.07680 2 1PX -0.28911 -0.19208 -0.08154 0.18833 -0.03946 3 1PY 0.31484 -0.21277 -0.16574 -0.09423 -0.18898 4 1PZ 0.16298 0.00046 -0.14213 0.17153 -0.15689 5 2 H 1S 0.27334 -0.08336 -0.11949 -0.05579 -0.13960 6 3 C 1S -0.10783 -0.00636 0.00385 0.00876 -0.01897 7 1PX 0.34354 0.21905 -0.21203 0.25873 -0.16756 8 1PY 0.07081 0.23057 0.53762 -0.14592 -0.36611 9 1PZ -0.17182 0.32360 -0.19464 -0.10281 -0.05671 10 4 H 1S -0.16254 0.22845 -0.01332 -0.11388 -0.10808 11 5 H 1S -0.13837 -0.15885 0.34314 -0.14057 -0.01485 12 6 H 1S -0.12282 -0.19127 -0.33991 0.08170 0.27605 13 7 C 1S 0.01292 0.05595 -0.00305 0.00555 -0.02437 14 1PX 0.06983 0.26257 0.08908 0.37072 0.34462 15 1PY -0.16568 -0.17140 0.14413 0.49160 -0.29498 16 1PZ 0.15521 -0.13465 0.24812 0.03685 0.37264 17 8 H 1S 0.11838 0.15994 -0.09773 -0.31650 0.22616 18 9 H 1S -0.11238 0.09239 -0.11585 0.12879 -0.28957 19 10 H 1S 0.05695 0.06191 0.17832 0.34355 0.24021 20 11 C 1S 0.21953 0.03953 0.01265 0.04110 -0.02430 21 1PX -0.26077 -0.00954 -0.13583 -0.17612 0.16051 22 1PY -0.15974 0.17775 0.30015 -0.11125 0.14574 23 1PZ -0.02042 0.42481 -0.09965 0.08094 -0.06865 24 12 C 1S 0.01695 -0.12661 0.01550 -0.03221 -0.07825 25 1PX -0.03791 -0.31564 0.12620 -0.06799 -0.17881 26 1PY -0.23934 -0.02499 0.07284 0.31705 0.03733 27 1PZ 0.33761 -0.00482 0.17056 0.09182 0.15206 28 13 H 1S 0.13386 -0.28373 0.00253 -0.02896 0.01129 29 14 H 1S 0.25690 -0.04177 0.10487 0.00911 0.07722 11 12 13 14 15 O O O O O Eigenvalues -- -0.49024 -0.46090 -0.43807 -0.41368 -0.35324 1 1 N 1S 0.07070 0.05948 0.00984 -0.20839 -0.31396 2 1PX -0.06375 0.05019 0.49390 -0.22801 -0.35461 3 1PY 0.11214 -0.06528 0.02055 0.11255 -0.36275 4 1PZ -0.19667 -0.03446 0.33558 0.27512 0.51730 5 2 H 1S 0.02088 -0.06158 -0.00345 0.24049 0.14138 6 3 C 1S -0.00771 0.07258 0.00745 -0.04734 -0.03790 7 1PX 0.13699 0.30109 0.02501 -0.27130 -0.05117 8 1PY 0.00534 -0.02438 0.25392 0.04813 -0.12047 9 1PZ 0.53791 -0.23057 0.09888 -0.05633 0.08186 10 4 H 1S 0.37219 -0.17674 0.13279 -0.03939 0.02936 11 5 H 1S -0.27935 -0.05164 0.03647 0.18211 -0.07977 12 6 H 1S -0.04047 0.03206 -0.20495 -0.03331 0.09099 13 7 C 1S 0.00401 0.05316 -0.02531 0.01456 0.04787 14 1PX -0.05560 -0.26929 0.10322 0.09146 -0.15810 15 1PY 0.19794 -0.06837 -0.29990 0.17301 -0.03702 16 1PZ 0.35689 0.34820 0.14320 0.20889 0.01530 17 8 H 1S -0.15107 0.05692 0.23529 -0.13140 0.04985 18 9 H 1S -0.19168 -0.26998 -0.17815 -0.09774 -0.02418 19 10 H 1S 0.17489 0.00388 0.01778 0.21577 -0.08348 20 11 C 1S 0.06551 -0.00589 0.00066 0.06460 0.00634 21 1PX 0.05244 -0.24492 -0.01284 0.36876 -0.09487 22 1PY 0.02442 0.05069 -0.34597 -0.20797 0.27204 23 1PZ -0.19691 0.33610 -0.12722 0.17026 -0.20243 24 12 C 1S -0.03997 -0.00564 -0.00166 0.04294 -0.01484 25 1PX 0.24062 0.26082 -0.08195 -0.21326 0.19709 26 1PY -0.10781 0.00709 0.32464 -0.25060 0.29915 27 1PZ -0.05567 -0.32013 -0.09245 -0.34117 0.01367 28 13 H 1S 0.17114 -0.29908 0.16706 -0.01414 0.12257 29 14 H 1S -0.05592 -0.29511 -0.11510 -0.21585 -0.09496 16 17 18 19 20 V V V V V Eigenvalues -- 0.09950 0.11219 0.14040 0.14815 0.16581 1 1 N 1S -0.01125 -0.36220 -0.01904 0.00821 -0.00293 2 1PX -0.36070 0.16879 0.08459 0.32648 -0.09947 3 1PY 0.00134 0.46075 -0.11398 0.07235 -0.03616 4 1PZ -0.27545 -0.24790 0.11320 0.21355 -0.08065 5 2 H 1S 0.00859 0.30509 0.10538 -0.04693 0.05180 6 3 C 1S 0.00051 0.00877 0.17726 -0.11704 -0.08818 7 1PX 0.01562 0.03923 0.43936 -0.24627 -0.29771 8 1PY -0.01274 0.02903 0.13117 -0.04740 -0.09249 9 1PZ 0.00799 -0.01444 -0.16173 0.16465 0.07424 10 4 H 1S -0.01221 -0.02763 0.03139 -0.12237 0.00927 11 5 H 1S 0.10407 -0.02588 0.07599 0.03777 -0.09525 12 6 H 1S -0.06951 0.09979 0.06914 0.04128 -0.07739 13 7 C 1S 0.01517 -0.03399 -0.14003 0.00837 -0.18196 14 1PX -0.01977 0.04315 0.33210 0.02948 0.48060 15 1PY 0.01968 -0.00178 -0.11024 -0.01095 -0.12783 16 1PZ 0.01387 -0.01678 -0.11605 0.03134 -0.20446 17 8 H 1S 0.08039 0.08758 -0.06001 -0.03525 -0.03210 18 9 H 1S -0.00408 -0.04442 -0.02404 0.05885 -0.10851 19 10 H 1S -0.09058 -0.00717 -0.04570 -0.08690 -0.05290 20 11 C 1S 0.08861 0.15646 -0.14400 0.45560 0.12337 21 1PX 0.31743 0.10569 0.49782 0.09084 -0.35486 22 1PY -0.45431 0.44120 0.12761 0.18610 -0.14194 23 1PZ 0.23780 0.02577 -0.11359 0.39836 0.03284 24 12 C 1S -0.08367 0.20341 0.00126 -0.27534 0.35433 25 1PX 0.27828 -0.07951 0.41370 0.33553 0.36740 26 1PY 0.51202 0.38937 -0.19562 -0.15376 -0.04066 27 1PZ 0.20739 -0.12367 -0.03946 0.27160 -0.28812 28 13 H 1S -0.02074 -0.02867 -0.02958 0.08769 -0.08193 29 14 H 1S -0.00702 0.00730 0.06947 -0.03946 0.04305 21 22 23 24 25 V V V V V Eigenvalues -- 0.19475 0.20130 0.20312 0.21530 0.21705 1 1 N 1S -0.04264 -0.01155 0.02382 0.01070 -0.03976 2 1PX 0.11376 0.00329 -0.03263 0.02055 0.04228 3 1PY -0.07527 -0.05877 -0.03252 -0.04493 -0.08216 4 1PZ 0.01760 -0.00121 0.00559 0.02229 -0.06437 5 2 H 1S 0.13830 0.05651 -0.01905 0.02301 0.15671 6 3 C 1S -0.06003 0.00411 -0.00882 -0.00748 -0.02536 7 1PX -0.10336 0.12023 -0.21900 0.03050 0.01551 8 1PY -0.22186 0.03461 0.56751 0.01622 0.06140 9 1PZ -0.32243 0.43320 -0.12340 0.07641 0.17471 10 4 H 1S 0.41738 -0.44100 -0.05281 -0.06488 -0.15067 11 5 H 1S -0.10963 0.31446 -0.48664 0.05682 0.09019 12 6 H 1S -0.22887 0.07407 0.55036 0.02839 0.08907 13 7 C 1S 0.04417 0.01190 0.01189 -0.02149 0.06091 14 1PX -0.11915 -0.09972 -0.03653 0.22836 0.04664 15 1PY 0.05039 0.03414 0.03148 0.52508 -0.31412 16 1PZ -0.03016 -0.15654 -0.02905 0.25715 0.37006 17 8 H 1S 0.02907 0.03284 0.02669 0.51977 -0.35741 18 9 H 1S -0.08031 -0.19581 -0.05007 0.05567 0.43989 19 10 H 1S 0.05217 0.15544 0.02132 -0.51571 -0.17097 20 11 C 1S 0.23382 -0.01866 0.02545 0.03116 0.18007 21 1PX 0.05878 -0.06147 0.04031 -0.02351 -0.02030 22 1PY -0.03379 -0.03770 -0.11776 -0.02128 -0.11024 23 1PZ -0.11755 -0.01177 0.00255 -0.12213 -0.28229 24 12 C 1S -0.33882 -0.24058 -0.11297 -0.01755 0.00095 25 1PX 0.03111 0.01070 0.02548 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-0.32216 18 9 H 1S 0.28748 0.03351 0.11297 -0.47626 19 10 H 1S -0.25967 0.08200 0.16289 -0.36654 20 11 C 1S -0.27242 -0.03707 -0.11430 -0.04523 21 1PX -0.05308 0.08273 -0.14772 -0.02204 22 1PY 0.07290 -0.01750 -0.10787 -0.03182 23 1PZ 0.32676 -0.03539 0.14243 0.01422 24 12 C 1S -0.13175 -0.03342 -0.03171 -0.03718 25 1PX -0.00516 -0.00231 0.02379 -0.11858 26 1PY 0.06988 -0.05522 -0.11891 -0.02546 27 1PZ -0.29800 0.09582 0.11096 0.12319 28 13 H 1S 0.48585 -0.00781 0.14864 0.04260 29 14 H 1S 0.32589 -0.05289 -0.10107 -0.06923 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.69712 2 1PX 0.18570 1.27567 3 1PY 0.20402 0.06360 1.07694 4 1PZ -0.26958 -0.13004 -0.08218 1.37560 5 2 H 1S 0.41743 -0.45608 0.42381 0.60701 0.78326 6 3 C 1S 0.01836 0.04631 0.01065 -0.02758 -0.02222 7 1PX 0.03638 0.05350 0.02682 -0.03210 -0.03968 8 1PY -0.01465 0.04510 0.03349 -0.00176 0.00664 9 1PZ -0.02022 -0.02044 -0.00681 0.00149 0.02082 10 4 H 1S -0.00960 0.01409 0.01226 -0.00032 0.01888 11 5 H 1S -0.00666 0.02075 0.01442 0.00425 0.01127 12 6 H 1S 0.02442 -0.06255 -0.05300 -0.01109 -0.00607 13 7 C 1S -0.02140 -0.03109 -0.00758 0.01699 0.03496 14 1PX 0.02413 0.03065 0.00886 -0.02123 -0.05359 15 1PY -0.03089 -0.02040 0.02216 -0.02498 0.03183 16 1PZ 0.00384 -0.01554 -0.01082 0.00929 0.00748 17 8 H 1S 0.03142 0.04156 -0.04742 0.04826 -0.01998 18 9 H 1S -0.00906 -0.00686 0.02045 -0.02616 0.01033 19 10 H 1S -0.00112 -0.00763 0.00833 -0.01441 0.00283 20 11 C 1S 0.09259 -0.25667 -0.28515 -0.10573 0.02385 21 1PX 0.07437 0.01877 -0.12169 -0.06099 0.00736 22 1PY 0.28040 -0.57874 -0.55222 -0.23983 -0.06624 23 1PZ 0.02324 -0.05285 -0.07490 0.07876 0.00473 24 12 C 1S 0.10491 0.21283 -0.25741 0.19920 0.00677 25 1PX -0.04468 0.02636 0.12435 -0.08445 -0.01520 26 1PY 0.26553 0.42865 -0.49740 0.50663 -0.05853 27 1PZ -0.08071 -0.10193 0.12880 -0.00307 -0.00417 28 13 H 1S -0.02737 -0.00143 -0.00269 0.02505 0.06650 29 14 H 1S 0.02937 0.00839 0.03153 -0.06918 -0.02789 6 7 8 9 10 6 3 C 1S 1.08485 7 1PX -0.02809 1.07622 8 1PY 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11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.17726 17 8 H 1S 0.00000 0.84802 18 9 H 1S 0.00000 0.00000 0.82988 19 10 H 1S 0.00000 0.00000 0.00000 0.84348 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.08877 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PX 0.92856 22 1PY 0.00000 0.96115 23 1PZ 0.00000 0.00000 1.06607 24 12 C 1S 0.00000 0.00000 0.00000 1.08730 25 1PX 0.00000 0.00000 0.00000 0.00000 0.95372 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 0.97248 27 1PZ 0.00000 1.03532 28 13 H 1S 0.00000 0.00000 0.83758 29 14 H 1S 0.00000 0.00000 0.00000 0.86714 Gross orbital populations: 1 1 1 N 1S 1.69712 2 1PX 1.27567 3 1PY 1.07694 4 1PZ 1.37560 5 2 H 1S 0.78326 6 3 C 1S 1.08485 7 1PX 1.07622 8 1PY 1.17794 9 1PZ 1.16081 10 4 H 1S 0.84531 11 5 H 1S 0.83470 12 6 H 1S 0.83478 13 7 C 1S 1.08019 14 1PX 1.04755 15 1PY 1.15232 16 1PZ 1.17726 17 8 H 1S 0.84802 18 9 H 1S 0.82988 19 10 H 1S 0.84348 20 11 C 1S 1.08877 21 1PX 0.92856 22 1PY 0.96115 23 1PZ 1.06607 24 12 C 1S 1.08730 25 1PX 0.95372 26 1PY 0.97248 27 1PZ 1.03532 28 13 H 1S 0.83758 29 14 H 1S 0.86714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.425328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.783255 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.499815 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845315 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834696 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834782 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 C 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 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.457328 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848023 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843481 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.044549 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048819 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 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 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 C 0.000000 0.000000 13 H 0.837584 0.000000 14 H 0.000000 0.867139 Mulliken charges: 1 1 N -0.425328 2 H 0.216745 3 C -0.499815 4 H 0.154685 5 H 0.165304 6 H 0.165218 7 C -0.457328 8 H 0.151977 9 H 0.170115 10 H 0.156519 11 C -0.044549 12 C -0.048819 13 H 0.162416 14 H 0.132861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.208584 3 C -0.014609 7 C 0.021283 11 C 0.117867 12 C 0.084042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0068 Y= -1.4907 Z= 1.3723 Tot= 2.2625 N-N= 1.182190812233D+02 E-N=-1.988207422422D+02 KE=-1.850849911982D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190703 -1.074832 2 O -0.962414 -0.974383 3 O -0.941425 -0.920855 4 O -0.793000 -0.769433 5 O -0.736723 -0.736615 6 O -0.619479 -0.589151 7 O -0.573176 -0.544120 8 O -0.538629 -0.520950 9 O -0.525891 -0.509184 10 O -0.496546 -0.485037 11 O -0.490237 -0.481408 12 O -0.460901 -0.448658 13 O -0.438071 -0.425150 14 O -0.413678 -0.406609 15 O -0.353238 -0.367865 16 V 0.099502 -0.196337 17 V 0.112188 -0.193098 18 V 0.140401 -0.163600 19 V 0.148148 -0.183766 20 V 0.165812 -0.165708 21 V 0.194747 -0.241795 22 V 0.201305 -0.226867 23 V 0.203124 -0.217310 24 V 0.215303 -0.213613 25 V 0.217046 -0.219794 26 V 0.222498 -0.215128 27 V 0.236997 -0.224388 28 V 0.242099 -0.184319 29 V 0.251915 -0.222462 Total kinetic energy from orbitals=-1.850849911982D+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|N,0.054067878,1.1868882003,0.0 504580445|H,-0.4249579708,1.6855067682,0.7999946393|C,-1.9667675133,-0 .4705470135,0.102731286|H,-2.0584377018,-0.3305730266,1.1860037424|H,- 2.7799942423,0.0982751386,-0.3692495729|H,-2.1500107758,-1.5344082516, -0.1007626985|C,1.9551748535,-0.5046865556,-0.1721992843|H,2.037143110 5,-1.5859338381,-0.3331836815|H,2.1118489207,-0.0072024893,-1.14103219 1|H,2.7807149659,-0.1892253231,0.4786305787|C,-0.628881671,-0.04670627 95,-0.4429659944|C,0.6227864067,-0.147756984,0.4312791933|H,-0.5323360 238,-0.2006386202,-1.5301328301|H,0.5097957634,-0.5045877257,1.4648727 686||Version=EM64W-G09RevD.01|State=1-A|HF=0.0203517|RMSD=8.776e-009|R MSF=5.935e-007|Dipole=-0.3986268,-0.6483724,0.461609|PG=C01 [X(C4H9N1) ]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:20:06 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\Trans\ring closed.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.054067878,1.1868882003,0.0504580445 H,0,-0.4249579708,1.6855067682,0.7999946393 C,0,-1.9667675133,-0.4705470135,0.102731286 H,0,-2.0584377018,-0.3305730266,1.1860037424 H,0,-2.7799942423,0.0982751386,-0.3692495729 H,0,-2.1500107758,-1.5344082516,-0.1007626985 C,0,1.9551748535,-0.5046865556,-0.1721992843 H,0,2.0371431105,-1.5859338381,-0.3331836815 H,0,2.1118489207,-0.0072024893,-1.141032191 H,0,2.7807149659,-0.1892253231,0.4786305787 C,0,-0.628881671,-0.0467062795,-0.4429659944 C,0,0.6227864067,-0.147756984,0.4312791933 H,0,-0.5323360238,-0.2006386202,-1.5301328301 H,0,0.5097957634,-0.5045877257,1.4648727686 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0198 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.4939 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4999 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0961 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0985 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.5058 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0962 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1003 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.0975 calculate D2E/DX2 analytically ! ! R11 R(7,12) 1.5056 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5301 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1022 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0993 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 115.5814 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.2507 calculate D2E/DX2 analytically ! ! A3 A(4,3,5) 107.2456 calculate D2E/DX2 analytically ! ! A4 A(4,3,6) 107.0249 calculate D2E/DX2 analytically ! ! A5 A(4,3,11) 113.3607 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 107.354 calculate D2E/DX2 analytically ! ! A7 A(5,3,11) 110.8645 calculate D2E/DX2 analytically ! ! A8 A(6,3,11) 110.7118 calculate D2E/DX2 analytically ! ! A9 A(8,7,9) 107.8183 calculate D2E/DX2 analytically ! ! A10 A(8,7,10) 108.3206 calculate D2E/DX2 analytically ! ! A11 A(8,7,12) 111.0301 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 106.5633 calculate D2E/DX2 analytically ! ! A13 A(9,7,12) 111.8237 calculate D2E/DX2 analytically ! ! A14 A(10,7,12) 111.0887 calculate D2E/DX2 analytically ! ! A15 A(1,11,3) 121.2604 calculate D2E/DX2 analytically ! ! A16 A(1,11,13) 113.6444 calculate D2E/DX2 analytically ! ! A17 A(3,11,12) 120.0774 calculate D2E/DX2 analytically ! ! A18 A(3,11,13) 113.3258 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 118.8603 calculate D2E/DX2 analytically ! ! A20 A(1,12,7) 116.4057 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 119.2479 calculate D2E/DX2 analytically ! ! A22 A(7,12,11) 120.7012 calculate D2E/DX2 analytically ! ! A23 A(7,12,14) 113.0092 calculate D2E/DX2 analytically ! ! A24 A(11,12,14) 118.3321 calculate D2E/DX2 analytically ! ! D1 D(2,1,11,3) 2.6719 calculate D2E/DX2 analytically ! ! D2 D(2,1,11,13) 143.1551 calculate D2E/DX2 analytically ! ! D3 D(2,1,12,7) -141.7898 calculate D2E/DX2 analytically ! ! D4 D(2,1,12,14) -0.6917 calculate D2E/DX2 analytically ! ! D5 D(4,3,11,1) -40.1972 calculate D2E/DX2 analytically ! ! D6 D(4,3,11,12) 30.2065 calculate D2E/DX2 analytically ! ! D7 D(4,3,11,13) 179.2056 calculate D2E/DX2 analytically ! ! D8 D(5,3,11,1) 80.4821 calculate D2E/DX2 analytically ! ! D9 D(5,3,11,12) 150.8858 calculate D2E/DX2 analytically ! ! D10 D(5,3,11,13) -60.1151 calculate D2E/DX2 analytically ! ! D11 D(6,3,11,1) -160.4807 calculate D2E/DX2 analytically ! ! D12 D(6,3,11,12) -90.0771 calculate D2E/DX2 analytically ! ! D13 D(6,3,11,13) 58.9221 calculate D2E/DX2 analytically ! ! D14 D(8,7,12,1) -148.0189 calculate D2E/DX2 analytically ! ! D15 D(8,7,12,11) -79.8945 calculate D2E/DX2 analytically ! ! D16 D(8,7,12,14) 68.5143 calculate D2E/DX2 analytically ! ! D17 D(9,7,12,1) -27.5478 calculate D2E/DX2 analytically ! ! D18 D(9,7,12,11) 40.5766 calculate D2E/DX2 analytically ! ! D19 D(9,7,12,14) -171.0146 calculate D2E/DX2 analytically ! ! D20 D(10,7,12,1) 91.3702 calculate D2E/DX2 analytically ! ! D21 D(10,7,12,11) 159.4946 calculate D2E/DX2 analytically ! ! D22 D(10,7,12,14) -52.0966 calculate D2E/DX2 analytically ! ! D23 D(3,11,12,7) 144.924 calculate D2E/DX2 analytically ! ! D24 D(3,11,12,14) -1.8599 calculate D2E/DX2 analytically ! ! D25 D(13,11,12,7) -2.3906 calculate D2E/DX2 analytically ! ! D26 D(13,11,12,14) -149.1745 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 7 0 0.054068 1.186888 0.050458 2 1 0 -0.424958 1.685507 0.799995 3 6 0 -1.966768 -0.470547 0.102731 4 1 0 -2.058438 -0.330573 1.186004 5 1 0 -2.779994 0.098275 -0.369250 6 1 0 -2.150011 -1.534408 -0.100763 7 6 0 1.955175 -0.504687 -0.172199 8 1 0 2.037143 -1.585934 -0.333184 9 1 0 2.111849 -0.007202 -1.141032 10 1 0 2.780715 -0.189225 0.478631 11 6 0 -0.628882 -0.046706 -0.442966 12 6 0 0.622786 -0.147757 0.431279 13 1 0 -0.532336 -0.200639 -1.530133 14 1 0 0.509796 -0.504588 1.464873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019751 0.000000 3 C 2.614115 2.740788 0.000000 4 H 2.838104 2.623326 1.096118 0.000000 5 H 3.064823 3.071259 1.098937 1.767305 0.000000 6 H 3.505180 3.762316 1.098539 1.764475 1.770486 7 C 2.554449 3.377446 3.931715 4.240768 4.777470 8 H 3.430497 4.248336 4.179164 4.545068 5.103202 9 H 2.660820 3.615002 4.289143 4.786539 4.953474 10 H 3.084092 3.727497 4.770643 4.892622 5.632321 11 C 1.493868 2.141751 1.505777 2.185807 2.157253 12 C 1.499914 2.143496 2.630195 2.791414 3.504325 13 H 2.183430 2.999761 2.190135 3.118215 2.547345 14 H 2.251521 2.472315 2.826651 2.589184 3.814468 6 7 8 9 10 6 H 0.000000 7 C 4.232963 0.000000 8 H 4.193916 1.096235 0.000000 9 H 4.645209 1.100306 1.774991 0.000000 10 H 5.143663 1.097548 1.778408 1.761767 0.000000 11 C 2.155039 2.638259 3.080416 2.828509 3.534827 12 C 3.145517 1.505604 2.157119 2.170075 2.158846 13 H 2.537501 2.850288 3.154989 2.679651 3.874476 14 H 3.253662 2.183833 2.595208 3.099146 2.495837 11 12 13 14 11 C 0.000000 12 C 1.530094 0.000000 13 H 1.102247 2.276893 0.000000 14 H 2.268500 1.099277 3.185668 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 7 0 0.034610 1.213877 -0.127698 2 1 0 -0.471339 1.801214 0.534829 3 6 0 -1.953442 -0.465942 0.116145 4 1 0 -2.072722 -0.178106 1.167049 5 1 0 -2.766803 0.012524 -0.447039 6 1 0 -2.110717 -1.551724 0.060206 7 6 0 1.973678 -0.448121 -0.073054 8 1 0 2.080863 -1.539086 -0.079188 9 1 0 2.142595 -0.087439 -1.098749 10 1 0 2.777609 -0.025940 0.543443 11 6 0 -0.612102 -0.091915 -0.456809 12 6 0 0.620938 -0.041046 0.447742 13 1 0 -0.487581 -0.394001 -1.509513 14 1 0 0.491394 -0.252439 1.518696 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6623070 3.3918810 2.9764882 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom N1 Shell 1 SP 6 bf 1 - 4 0.065403098088 2.293894989252 -0.241313870998 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 H2 Shell 2 S 6 bf 5 - 5 -0.890701591733 3.403801612800 1.010680759179 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 -3.691470333484 -0.880501931699 0.219483042870 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.916877166939 -0.336570861519 2.205402771556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -5.228499937097 0.023667342536 -0.844781146590 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.988677072277 -2.932333791150 0.113772879914 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 3.729710659862 -0.846826627282 -0.138052134224 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 17 - 17 3.932260888125 -2.908451333542 -0.149644353799 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 18 - 18 4.048917004506 -0.165236535290 -2.076334600405 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 19 - 19 5.248921168862 -0.049020280174 1.026959129833 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 20 - 23 -1.156705309629 -0.173694043191 -0.863243336139 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 C12 Shell 12 SP 6 bf 24 - 27 1.173403271715 -0.077565115017 0.846110496785 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 H13 Shell 13 S 6 bf 28 - 28 -0.921394591710 -0.744553635455 -2.852566372097 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 0.928599880865 -0.477041139831 2.869919613650 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 118.2190812233 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\Trans\ring closed.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=892185. 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) = 0.203517460901E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0011 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.23D-01 Max=1.48D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=2.41D-02 Max=9.50D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.27D-03 Max=2.04D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=6.18D-04 Max=2.55D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=5.91D-05 Max=2.49D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=7.67D-06 Max=3.82D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=9.29D-07 Max=3.26D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 9 RMS=1.16D-07 Max=5.75D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 3 RMS=1.50D-08 Max=7.58D-08 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=9.37D-09 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 34.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19070 -0.96241 -0.94142 -0.79300 -0.73672 Alpha occ. eigenvalues -- -0.61948 -0.57318 -0.53863 -0.52589 -0.49655 Alpha occ. eigenvalues -- -0.49024 -0.46090 -0.43807 -0.41368 -0.35324 Alpha virt. eigenvalues -- 0.09950 0.11219 0.14040 0.14815 0.16581 Alpha virt. eigenvalues -- 0.19475 0.20130 0.20312 0.21530 0.21705 Alpha virt. eigenvalues -- 0.22250 0.23700 0.24210 0.25192 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19070 -0.96241 -0.94142 -0.79300 -0.73672 1 1 N 1S 0.61073 -0.01994 -0.39682 -0.33725 -0.13195 2 1PX -0.06214 -0.10952 0.06868 0.08482 0.13290 3 1PY -0.21357 0.02725 -0.05491 -0.33293 -0.01690 4 1PZ 0.09690 -0.01407 -0.08300 -0.18092 0.20501 5 2 H 1S 0.21466 0.02780 -0.19227 -0.32726 -0.01003 6 3 C 1S 0.14809 0.50995 0.42456 -0.22637 0.08819 7 1PX 0.08108 0.02684 0.01361 0.17694 -0.08413 8 1PY 0.03808 0.01247 -0.02714 0.00399 -0.04630 9 1PZ -0.00952 -0.02506 -0.01645 -0.07792 0.15897 10 4 H 1S 0.07026 0.21977 0.18095 -0.15876 0.13503 11 5 H 1S 0.05181 0.22958 0.18612 -0.15283 0.01714 12 6 H 1S 0.04718 0.22306 0.20681 -0.11747 0.06848 13 7 C 1S 0.12529 -0.46637 0.44698 -0.23829 -0.20104 14 1PX -0.07550 0.04106 -0.02304 -0.15120 -0.18820 15 1PY 0.03221 -0.01718 -0.01859 0.01479 0.05371 16 1PZ 0.00768 -0.02653 0.01802 -0.00062 0.17478 17 8 H 1S 0.04168 -0.20144 0.21330 -0.12695 -0.13579 18 9 H 1S 0.05802 -0.19641 0.18781 -0.11410 -0.19539 19 10 H 1S 0.04196 -0.20755 0.19692 -0.16857 -0.10325 20 11 C 1S 0.41179 0.22937 0.17912 0.38422 -0.28592 21 1PX 0.11604 -0.22462 -0.10990 0.18396 0.05685 22 1PY 0.13323 -0.03834 -0.17201 -0.08280 -0.06304 23 1PZ 0.10786 0.02086 0.00660 -0.05733 0.27870 24 12 C 1S 0.40593 -0.26646 0.18978 0.21138 0.44694 25 1PX -0.13466 -0.19368 0.13863 -0.17633 -0.01901 26 1PY 0.12040 0.02244 -0.17119 -0.08541 -0.01246 27 1PZ -0.10156 0.02436 -0.01368 -0.10605 0.29993 28 13 H 1S 0.12330 0.08391 0.10336 0.22529 -0.27176 29 14 H 1S 0.13218 -0.09772 0.09809 0.05748 0.38699 6 7 8 9 10 O O O O O Eigenvalues -- -0.61948 -0.57318 -0.53863 -0.52589 -0.49655 1 1 N 1S -0.07538 -0.14548 -0.02831 -0.04882 0.07680 2 1PX -0.28911 -0.19208 -0.08154 0.18833 -0.03946 3 1PY 0.31484 -0.21277 -0.16574 -0.09423 -0.18898 4 1PZ 0.16298 0.00046 -0.14213 0.17153 -0.15689 5 2 H 1S 0.27334 -0.08336 -0.11949 -0.05579 -0.13960 6 3 C 1S -0.10783 -0.00636 0.00385 0.00876 -0.01897 7 1PX 0.34354 0.21905 -0.21203 0.25873 -0.16756 8 1PY 0.07081 0.23057 0.53762 -0.14592 -0.36611 9 1PZ -0.17182 0.32360 -0.19464 -0.10281 -0.05671 10 4 H 1S -0.16254 0.22845 -0.01332 -0.11388 -0.10808 11 5 H 1S -0.13837 -0.15885 0.34314 -0.14057 -0.01485 12 6 H 1S -0.12282 -0.19127 -0.33991 0.08170 0.27605 13 7 C 1S 0.01292 0.05595 -0.00305 0.00555 -0.02437 14 1PX 0.06983 0.26257 0.08908 0.37072 0.34462 15 1PY -0.16568 -0.17140 0.14413 0.49160 -0.29498 16 1PZ 0.15521 -0.13465 0.24812 0.03685 0.37264 17 8 H 1S 0.11838 0.15994 -0.09773 -0.31650 0.22616 18 9 H 1S -0.11238 0.09239 -0.11585 0.12879 -0.28957 19 10 H 1S 0.05695 0.06191 0.17832 0.34355 0.24021 20 11 C 1S 0.21953 0.03953 0.01265 0.04110 -0.02430 21 1PX -0.26077 -0.00954 -0.13583 -0.17612 0.16051 22 1PY -0.15974 0.17775 0.30015 -0.11125 0.14574 23 1PZ -0.02042 0.42481 -0.09965 0.08094 -0.06865 24 12 C 1S 0.01695 -0.12661 0.01550 -0.03221 -0.07825 25 1PX -0.03791 -0.31564 0.12620 -0.06799 -0.17881 26 1PY -0.23934 -0.02499 0.07284 0.31705 0.03733 27 1PZ 0.33761 -0.00482 0.17056 0.09182 0.15206 28 13 H 1S 0.13386 -0.28373 0.00253 -0.02896 0.01129 29 14 H 1S 0.25690 -0.04177 0.10487 0.00911 0.07722 11 12 13 14 15 O O O O O Eigenvalues -- -0.49024 -0.46090 -0.43807 -0.41368 -0.35324 1 1 N 1S 0.07070 0.05948 0.00984 -0.20839 -0.31396 2 1PX -0.06375 0.05019 0.49390 -0.22801 -0.35461 3 1PY 0.11214 -0.06528 0.02055 0.11255 -0.36275 4 1PZ -0.19667 -0.03446 0.33558 0.27512 0.51730 5 2 H 1S 0.02088 -0.06158 -0.00345 0.24049 0.14138 6 3 C 1S -0.00771 0.07258 0.00745 -0.04734 -0.03790 7 1PX 0.13699 0.30109 0.02501 -0.27130 -0.05117 8 1PY 0.00534 -0.02438 0.25392 0.04813 -0.12047 9 1PZ 0.53791 -0.23057 0.09888 -0.05633 0.08186 10 4 H 1S 0.37219 -0.17674 0.13279 -0.03939 0.02936 11 5 H 1S -0.27935 -0.05164 0.03647 0.18211 -0.07977 12 6 H 1S -0.04047 0.03206 -0.20495 -0.03331 0.09099 13 7 C 1S 0.00401 0.05316 -0.02531 0.01456 0.04787 14 1PX -0.05560 -0.26929 0.10322 0.09146 -0.15810 15 1PY 0.19794 -0.06837 -0.29990 0.17301 -0.03702 16 1PZ 0.35689 0.34820 0.14320 0.20889 0.01530 17 8 H 1S -0.15107 0.05692 0.23529 -0.13140 0.04985 18 9 H 1S -0.19168 -0.26998 -0.17815 -0.09774 -0.02418 19 10 H 1S 0.17489 0.00388 0.01778 0.21577 -0.08348 20 11 C 1S 0.06551 -0.00589 0.00066 0.06460 0.00634 21 1PX 0.05244 -0.24492 -0.01284 0.36876 -0.09487 22 1PY 0.02442 0.05069 -0.34597 -0.20797 0.27204 23 1PZ -0.19691 0.33610 -0.12722 0.17026 -0.20243 24 12 C 1S -0.03997 -0.00564 -0.00166 0.04294 -0.01484 25 1PX 0.24061 0.26082 -0.08195 -0.21326 0.19709 26 1PY -0.10781 0.00709 0.32464 -0.25060 0.29915 27 1PZ -0.05567 -0.32013 -0.09245 -0.34117 0.01367 28 13 H 1S 0.17114 -0.29908 0.16706 -0.01414 0.12257 29 14 H 1S -0.05592 -0.29511 -0.11510 -0.21585 -0.09496 16 17 18 19 20 V V V V V Eigenvalues -- 0.09950 0.11219 0.14040 0.14815 0.16581 1 1 N 1S -0.01125 -0.36220 -0.01904 0.00821 -0.00293 2 1PX -0.36070 0.16879 0.08459 0.32648 -0.09947 3 1PY 0.00134 0.46075 -0.11398 0.07235 -0.03616 4 1PZ -0.27545 -0.24790 0.11320 0.21355 -0.08065 5 2 H 1S 0.00859 0.30509 0.10538 -0.04693 0.05180 6 3 C 1S 0.00051 0.00877 0.17726 -0.11704 -0.08818 7 1PX 0.01562 0.03923 0.43936 -0.24627 -0.29771 8 1PY -0.01274 0.02903 0.13117 -0.04740 -0.09249 9 1PZ 0.00799 -0.01444 -0.16173 0.16465 0.07424 10 4 H 1S -0.01221 -0.02763 0.03139 -0.12237 0.00927 11 5 H 1S 0.10407 -0.02588 0.07599 0.03777 -0.09525 12 6 H 1S -0.06951 0.09979 0.06914 0.04128 -0.07739 13 7 C 1S 0.01517 -0.03399 -0.14003 0.00837 -0.18196 14 1PX -0.01977 0.04315 0.33210 0.02948 0.48060 15 1PY 0.01968 -0.00178 -0.11024 -0.01095 -0.12783 16 1PZ 0.01387 -0.01678 -0.11605 0.03134 -0.20446 17 8 H 1S 0.08039 0.08758 -0.06001 -0.03525 -0.03210 18 9 H 1S -0.00408 -0.04442 -0.02404 0.05885 -0.10851 19 10 H 1S -0.09058 -0.00717 -0.04570 -0.08690 -0.05290 20 11 C 1S 0.08861 0.15646 -0.14400 0.45560 0.12337 21 1PX 0.31743 0.10569 0.49782 0.09084 -0.35486 22 1PY -0.45431 0.44120 0.12761 0.18610 -0.14194 23 1PZ 0.23780 0.02577 -0.11359 0.39836 0.03284 24 12 C 1S -0.08367 0.20341 0.00126 -0.27534 0.35433 25 1PX 0.27828 -0.07951 0.41370 0.33553 0.36740 26 1PY 0.51202 0.38937 -0.19562 -0.15376 -0.04066 27 1PZ 0.20739 -0.12367 -0.03946 0.27160 -0.28812 28 13 H 1S -0.02074 -0.02867 -0.02958 0.08769 -0.08193 29 14 H 1S -0.00702 0.00730 0.06947 -0.03946 0.04305 21 22 23 24 25 V V V V V Eigenvalues -- 0.19475 0.20130 0.20312 0.21530 0.21705 1 1 N 1S -0.04264 -0.01155 0.02382 0.01070 -0.03976 2 1PX 0.11376 0.00329 -0.03263 0.02055 0.04228 3 1PY -0.07527 -0.05877 -0.03252 -0.04493 -0.08216 4 1PZ 0.01760 -0.00121 0.00559 0.02229 -0.06437 5 2 H 1S 0.13830 0.05651 -0.01905 0.02301 0.15671 6 3 C 1S -0.06003 0.00411 -0.00882 -0.00748 -0.02536 7 1PX -0.10336 0.12023 -0.21900 0.03050 0.01551 8 1PY -0.22186 0.03462 0.56751 0.01622 0.06140 9 1PZ -0.32243 0.43320 -0.12340 0.07641 0.17471 10 4 H 1S 0.41738 -0.44100 -0.05281 -0.06488 -0.15067 11 5 H 1S -0.10963 0.31446 -0.48664 0.05682 0.09019 12 6 H 1S -0.22887 0.07407 0.55036 0.02839 0.08907 13 7 C 1S 0.04417 0.01190 0.01189 -0.02149 0.06091 14 1PX -0.11915 -0.09972 -0.03653 0.22836 0.04664 15 1PY 0.05039 0.03414 0.03148 0.52508 -0.31412 16 1PZ -0.03016 -0.15654 -0.02905 0.25715 0.37006 17 8 H 1S 0.02907 0.03284 0.02669 0.51977 -0.35741 18 9 H 1S -0.08031 -0.19581 -0.05007 0.05567 0.43989 19 10 H 1S 0.05217 0.15544 0.02132 -0.51571 -0.17097 20 11 C 1S 0.23382 -0.01866 0.02545 0.03116 0.18007 21 1PX 0.05878 -0.06147 0.04031 -0.02351 -0.02030 22 1PY -0.03379 -0.03770 -0.11776 -0.02128 -0.11024 23 1PZ -0.11755 -0.01177 0.00255 -0.12213 -0.28229 24 12 C 1S -0.33882 -0.24058 -0.11297 -0.01755 0.00095 25 1PX 0.03111 0.01070 0.02548 -0.04890 -0.04335 26 1PY 0.02935 0.04917 0.03255 -0.09129 0.03211 27 1PZ -0.18391 -0.31643 -0.06641 -0.04300 0.00363 28 13 H 1S -0.34265 0.00225 -0.05331 -0.12952 -0.40942 29 14 H 1S 0.42837 0.47483 0.15565 0.02944 -0.00525 26 27 28 29 V V V V Eigenvalues -- 0.22250 0.23700 0.24210 0.25192 1 1 N 1S -0.02091 -0.05429 -0.10250 -0.03979 2 1PX -0.02789 0.09546 0.20811 0.10248 3 1PY -0.00094 -0.16934 -0.40061 -0.14696 4 1PZ -0.03800 -0.10236 -0.28063 -0.11956 5 2 H 1S 0.01578 0.26561 0.57385 0.22661 6 3 C 1S 0.05928 0.57217 -0.26324 -0.00428 7 1PX -0.03623 -0.20228 0.03570 -0.00304 8 1PY -0.04173 -0.05125 0.03284 0.00726 9 1PZ -0.11632 0.05894 -0.01810 0.00016 10 4 H 1S 0.05615 -0.37313 0.13997 -0.00549 11 5 H 1S -0.10363 -0.40521 0.14438 -0.00373 12 6 H 1S -0.08973 -0.38579 0.17005 0.00659 13 7 C 1S 0.05286 -0.07825 -0.19645 0.59314 14 1PX 0.11547 -0.06655 -0.09709 0.15762 15 1PY -0.11460 0.03269 0.03463 0.01889 16 1PZ 0.32910 -0.00985 0.00174 -0.13003 17 8 H 1S -0.15804 0.07767 0.14370 -0.32216 18 9 H 1S 0.28748 0.03351 0.11297 -0.47626 19 10 H 1S -0.25967 0.08200 0.16289 -0.36654 20 11 C 1S -0.27242 -0.03707 -0.11430 -0.04523 21 1PX -0.05308 0.08273 -0.14772 -0.02204 22 1PY 0.07290 -0.01750 -0.10787 -0.03182 23 1PZ 0.32676 -0.03539 0.14243 0.01422 24 12 C 1S -0.13175 -0.03342 -0.03171 -0.03718 25 1PX -0.00516 -0.00231 0.02379 -0.11858 26 1PY 0.06988 -0.05522 -0.11891 -0.02546 27 1PZ -0.29800 0.09582 0.11096 0.12319 28 13 H 1S 0.48585 -0.00781 0.14864 0.04260 29 14 H 1S 0.32589 -0.05289 -0.10107 -0.06923 Density Matrix: 1 2 3 4 5 1 1 N 1S 1.69712 2 1PX 0.18570 1.27567 3 1PY 0.20402 0.06360 1.07694 4 1PZ -0.26958 -0.13004 -0.08218 1.37560 5 2 H 1S 0.41743 -0.45608 0.42381 0.60701 0.78326 6 3 C 1S 0.01836 0.04631 0.01065 -0.02758 -0.02222 7 1PX 0.03638 0.05350 0.02682 -0.03210 -0.03968 8 1PY -0.01465 0.04510 0.03349 -0.00176 0.00664 9 1PZ -0.02022 -0.02044 -0.00681 0.00149 0.02082 10 4 H 1S -0.00960 0.01409 0.01226 -0.00032 0.01888 11 5 H 1S -0.00666 0.02075 0.01442 0.00425 0.01127 12 6 H 1S 0.02442 -0.06255 -0.05300 -0.01109 -0.00607 13 7 C 1S -0.02140 -0.03109 -0.00758 0.01699 0.03496 14 1PX 0.02413 0.03065 0.00886 -0.02123 -0.05359 15 1PY -0.03089 -0.02040 0.02216 -0.02498 0.03183 16 1PZ 0.00384 -0.01554 -0.01082 0.00929 0.00748 17 8 H 1S 0.03142 0.04156 -0.04742 0.04826 -0.01998 18 9 H 1S -0.00906 -0.00686 0.02045 -0.02616 0.01033 19 10 H 1S -0.00112 -0.00763 0.00833 -0.01441 0.00283 20 11 C 1S 0.09259 -0.25667 -0.28515 -0.10573 0.02385 21 1PX 0.07437 0.01877 -0.12169 -0.06099 0.00736 22 1PY 0.28040 -0.57874 -0.55222 -0.23983 -0.06624 23 1PZ 0.02324 -0.05285 -0.07490 0.07876 0.00473 24 12 C 1S 0.10491 0.21283 -0.25741 0.19920 0.00677 25 1PX -0.04468 0.02636 0.12435 -0.08445 -0.01520 26 1PY 0.26553 0.42865 -0.49740 0.50663 -0.05853 27 1PZ -0.08071 -0.10193 0.12880 -0.00307 -0.00417 28 13 H 1S -0.02737 -0.00143 -0.00269 0.02505 0.06650 29 14 H 1S 0.02937 0.00839 0.03153 -0.06918 -0.02789 6 7 8 9 10 6 3 C 1S 1.08485 7 1PX -0.02809 1.07622 8 1PY -0.00701 -0.03012 1.17794 9 1PZ 0.01159 0.05007 0.01339 1.16081 10 4 H 1S 0.50052 -0.05888 0.23678 0.81135 0.84531 11 5 H 1S 0.49851 -0.60557 0.37958 -0.45068 0.02816 12 6 H 1S 0.49808 -0.09539 -0.83761 -0.05638 0.03070 13 7 C 1S 0.01319 0.02172 0.00540 -0.00493 0.00034 14 1PX -0.02246 -0.03660 -0.00917 0.00840 -0.00302 15 1PY 0.00681 0.01116 0.00188 -0.00249 -0.00038 16 1PZ 0.00453 0.00702 0.00180 0.00002 0.00086 17 8 H 1S 0.00184 0.00381 0.00079 -0.00006 0.00174 18 9 H 1S 0.00114 0.00405 0.00014 -0.00180 0.00007 19 10 H 1S -0.00471 -0.01074 -0.00065 0.00165 -0.00194 20 11 C 1S 0.22905 0.43898 0.13163 -0.16941 0.01285 21 1PX -0.37944 -0.53551 -0.18376 0.26614 0.01177 22 1PY -0.09140 -0.16449 0.06806 0.05978 0.00859 23 1PZ 0.18536 0.30125 0.07668 -0.03819 -0.00448 24 12 C 1S -0.00994 -0.02075 0.00836 -0.01776 -0.00980 25 1PX 0.01371 0.03366 -0.00649 0.00169 0.00938 26 1PY 0.01487 0.02953 -0.00029 0.00202 0.01351 27 1PZ -0.00724 0.02162 -0.01223 0.00152 0.01072 28 13 H 1S -0.01776 -0.02914 -0.00578 0.01932 0.06341 29 14 H 1S -0.00788 -0.00528 -0.00494 0.00841 0.01677 11 12 13 14 15 11 5 H 1S 0.83470 12 6 H 1S 0.03056 0.83478 13 7 C 1S -0.00502 0.00324 1.08019 14 1PX 0.01109 -0.00585 0.04110 1.04755 15 1PY -0.00087 0.00158 -0.01468 0.03985 1.15232 16 1PZ -0.00109 0.00051 -0.01734 0.04528 -0.01892 17 8 H 1S -0.00313 0.00009 0.50501 0.05608 -0.84137 18 9 H 1S -0.00121 0.00111 0.49586 0.10232 0.28462 19 10 H 1S 0.00865 -0.00263 0.50061 0.59791 0.33269 20 11 C 1S -0.00147 -0.00760 -0.00477 0.01307 0.01296 21 1PX -0.01507 -0.00679 -0.01026 0.02737 0.01007 22 1PY 0.01273 -0.02892 0.02887 -0.04959 0.00838 23 1PZ -0.00780 0.00088 0.00676 0.02251 0.01302 24 12 C 1S 0.03943 -0.00727 0.22809 -0.44356 0.14116 25 1PX -0.05270 0.01240 0.37987 -0.54918 0.20171 26 1PY -0.03717 0.00742 -0.10100 0.18406 0.06084 27 1PZ -0.03592 0.01064 -0.16812 0.27782 -0.08016 28 13 H 1S -0.00300 -0.00114 -0.00981 0.00931 -0.00833 29 14 H 1S 0.00019 0.00453 -0.01476 0.02899 -0.00609 16 17 18 19 20 16 1PZ 1.17726 17 8 H 1S 0.00793 0.84802 18 9 H 1S -0.79108 0.02583 0.82988 19 10 H 1S 0.49694 0.02252 0.03226 0.84348 20 11 C 1S 0.01891 -0.01293 -0.00639 0.04008 1.08877 21 1PX 0.00460 -0.01915 -0.00456 0.05367 -0.02278 22 1PY 0.00294 0.00539 0.00962 -0.03381 -0.08305 23 1PZ 0.00492 -0.01653 -0.00641 0.03862 -0.08108 24 12 C 1S 0.15409 -0.00953 0.01767 -0.00517 0.18610 25 1PX 0.25121 -0.00245 -0.00454 0.01438 -0.30673 26 1PY -0.06457 -0.02784 0.01392 0.01194 -0.13371 27 1PZ -0.01881 0.00496 -0.00703 0.00986 -0.22559 28 13 H 1S -0.00906 0.00984 0.01106 -0.00016 0.56496 29 14 H 1S -0.02426 0.00506 0.06267 -0.00740 -0.00190 21 22 23 24 25 21 1PX 0.92856 22 1PY -0.08572 0.96115 23 1PZ -0.01418 -0.00954 1.06607 24 12 C 1S 0.30948 -0.11212 0.23102 1.08730 25 1PX -0.37879 0.19237 -0.35490 0.02381 0.95372 26 1PY -0.23623 0.19443 -0.19411 -0.07517 0.06127 27 1PZ -0.34314 0.15038 -0.19107 0.08955 -0.03397 28 13 H 1S 0.09541 -0.20955 -0.76450 0.00778 0.01664 29 14 H 1S -0.02146 0.02228 -0.02328 0.56917 -0.10838 26 27 28 29 26 1PY 0.97248 27 1PZ 0.05163 1.03532 28 13 H 1S 0.04706 0.01205 0.83758 29 14 H 1S -0.13516 0.78160 0.04801 0.86714 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 1.69712 2 1PX 0.00000 1.27567 3 1PY 0.00000 0.00000 1.07694 4 1PZ 0.00000 0.00000 0.00000 1.37560 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.78326 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.08485 7 1PX 0.00000 1.07622 8 1PY 0.00000 0.00000 1.17794 9 1PZ 0.00000 0.00000 0.00000 1.16081 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84531 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.83470 12 6 H 1S 0.00000 0.83478 13 7 C 1S 0.00000 0.00000 1.08019 14 1PX 0.00000 0.00000 0.00000 1.04755 15 1PY 0.00000 0.00000 0.00000 0.00000 1.15232 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.17726 17 8 H 1S 0.00000 0.84802 18 9 H 1S 0.00000 0.00000 0.82988 19 10 H 1S 0.00000 0.00000 0.00000 0.84348 20 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.08877 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PX 0.92856 22 1PY 0.00000 0.96115 23 1PZ 0.00000 0.00000 1.06607 24 12 C 1S 0.00000 0.00000 0.00000 1.08730 25 1PX 0.00000 0.00000 0.00000 0.00000 0.95372 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 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 1PY 0.97248 27 1PZ 0.00000 1.03532 28 13 H 1S 0.00000 0.00000 0.83758 29 14 H 1S 0.00000 0.00000 0.00000 0.86714 Gross orbital populations: 1 1 1 N 1S 1.69712 2 1PX 1.27567 3 1PY 1.07694 4 1PZ 1.37560 5 2 H 1S 0.78326 6 3 C 1S 1.08485 7 1PX 1.07622 8 1PY 1.17794 9 1PZ 1.16081 10 4 H 1S 0.84531 11 5 H 1S 0.83470 12 6 H 1S 0.83478 13 7 C 1S 1.08019 14 1PX 1.04755 15 1PY 1.15232 16 1PZ 1.17726 17 8 H 1S 0.84802 18 9 H 1S 0.82988 19 10 H 1S 0.84348 20 11 C 1S 1.08877 21 1PX 0.92856 22 1PY 0.96115 23 1PZ 1.06607 24 12 C 1S 1.08730 25 1PX 0.95372 26 1PY 0.97248 27 1PZ 1.03532 28 13 H 1S 0.83758 29 14 H 1S 0.86714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.425328 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.783255 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.499815 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845315 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834696 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834782 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 C 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 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.457328 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848023 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829885 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843481 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.044549 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.048819 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 N 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 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 C 0.000000 0.000000 13 H 0.837584 0.000000 14 H 0.000000 0.867139 Mulliken charges: 1 1 N -0.425328 2 H 0.216745 3 C -0.499815 4 H 0.154685 5 H 0.165304 6 H 0.165218 7 C -0.457328 8 H 0.151977 9 H 0.170115 10 H 0.156519 11 C -0.044549 12 C -0.048819 13 H 0.162416 14 H 0.132861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.208584 3 C -0.014609 7 C 0.021283 11 C 0.117867 12 C 0.084042 APT charges: 1 1 N -0.444789 2 H 0.169977 3 C -0.656184 4 H 0.171907 5 H 0.195265 6 H 0.194276 7 C -0.601913 8 H 0.174432 9 H 0.191754 10 H 0.181799 11 C 0.103193 12 C 0.102184 13 H 0.128792 14 H 0.089307 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.274812 3 C -0.094735 7 C -0.053928 11 C 0.231984 12 C 0.191492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0068 Y= -1.4907 Z= 1.3723 Tot= 2.2625 N-N= 1.182190812233D+02 E-N=-1.988207422443D+02 KE=-1.850849911865D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.190703 -1.074832 2 O -0.962414 -0.974383 3 O -0.941425 -0.920855 4 O -0.793000 -0.769433 5 O -0.736723 -0.736615 6 O -0.619479 -0.589151 7 O -0.573176 -0.544120 8 O -0.538629 -0.520950 9 O -0.525891 -0.509184 10 O -0.496546 -0.485037 11 O -0.490237 -0.481408 12 O -0.460901 -0.448658 13 O -0.438071 -0.425150 14 O -0.413678 -0.406609 15 O -0.353238 -0.367865 16 V 0.099502 -0.196337 17 V 0.112188 -0.193098 18 V 0.140401 -0.163600 19 V 0.148148 -0.183766 20 V 0.165812 -0.165708 21 V 0.194747 -0.241795 22 V 0.201305 -0.226867 23 V 0.203124 -0.217310 24 V 0.215303 -0.213613 25 V 0.217046 -0.219794 26 V 0.222498 -0.215128 27 V 0.236997 -0.224388 28 V 0.242099 -0.184319 29 V 0.251915 -0.222462 Total kinetic energy from orbitals=-1.850849911865D+01 Exact polarizability: 40.092 -0.627 32.948 4.783 0.841 29.099 Approx polarizability: 24.312 -0.418 24.118 3.344 0.506 20.533 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.8472 -1.6277 -0.8400 0.0172 0.1253 0.3943 Low frequencies --- 96.2063 107.1868 226.3571 Diagonal vibrational polarizability: 4.0270141 8.9720519 4.7404867 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 -- 96.2063 107.1868 226.3571 Red. masses -- 1.0260 1.0797 2.5120 Frc consts -- 0.0056 0.0073 0.0758 IR Inten -- 0.0018 0.3669 2.5076 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.01 0.01 0.05 0.00 -0.14 0.01 2 1 -0.01 0.02 -0.04 0.02 -0.01 0.08 -0.01 -0.13 0.00 3 6 0.01 -0.01 0.02 0.00 0.00 -0.02 -0.11 0.17 0.00 4 1 -0.06 0.18 -0.04 -0.21 0.45 -0.17 -0.12 0.34 -0.05 5 1 -0.01 -0.18 -0.10 -0.03 -0.44 -0.35 0.02 0.26 -0.13 6 1 0.10 -0.03 0.21 0.25 -0.06 0.45 -0.33 0.19 0.14 7 6 -0.01 0.00 0.00 -0.01 -0.01 -0.03 0.11 0.17 -0.02 8 1 -0.22 -0.02 -0.50 0.07 0.00 0.14 0.35 0.20 -0.14 9 1 0.19 0.44 0.19 -0.09 -0.16 -0.09 0.06 0.33 0.03 10 1 0.00 -0.46 0.30 0.00 0.14 -0.14 -0.01 0.28 0.06 11 6 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 -0.13 0.02 12 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 -0.13 0.00 13 1 0.00 -0.03 0.01 -0.01 0.08 -0.02 -0.03 -0.19 0.04 14 1 0.00 0.04 0.01 0.00 -0.07 -0.01 0.03 -0.21 -0.02 4 5 6 A A A Frequencies -- 281.2093 452.0205 459.2832 Red. masses -- 2.2930 2.8462 2.8996 Frc consts -- 0.1068 0.3426 0.3604 IR Inten -- 0.7854 2.7063 10.7605 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.01 -0.05 -0.03 0.04 0.26 -0.04 -0.08 2 1 0.07 -0.02 0.04 -0.33 -0.13 -0.07 0.39 0.27 -0.28 3 6 0.06 0.00 0.12 0.21 0.09 0.03 -0.01 -0.08 0.00 4 1 0.27 0.01 0.15 0.45 0.22 0.03 -0.05 -0.21 0.03 5 1 -0.12 -0.09 0.31 0.16 0.15 0.15 -0.10 -0.18 0.05 6 1 0.15 -0.02 0.19 0.06 0.11 0.20 0.18 -0.11 -0.11 7 6 0.06 0.01 0.13 -0.17 0.03 -0.03 -0.13 0.11 -0.03 8 1 0.19 0.03 0.16 -0.16 0.03 -0.09 0.10 0.14 -0.19 9 1 0.26 0.03 0.17 -0.34 0.07 -0.05 -0.33 0.29 -0.01 10 1 -0.13 0.11 0.32 -0.08 0.03 -0.15 -0.13 0.23 -0.10 11 6 -0.08 0.09 -0.16 0.14 -0.08 -0.16 -0.04 0.08 0.03 12 6 -0.07 -0.10 -0.15 -0.10 -0.03 0.11 -0.11 -0.09 0.13 13 1 -0.24 0.24 -0.21 0.23 -0.13 -0.11 -0.03 0.02 0.04 14 1 -0.23 -0.26 -0.19 -0.19 -0.11 0.07 -0.16 -0.07 0.11 7 8 9 A A A Frequencies -- 823.9512 861.6358 946.8608 Red. masses -- 2.6397 2.5649 1.1538 Frc consts -- 1.0559 1.1219 0.6095 IR Inten -- 4.5313 5.2445 40.1288 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.18 -0.04 0.17 0.01 0.10 -0.04 -0.02 -0.04 2 1 0.06 -0.02 0.20 0.23 -0.01 0.16 -0.01 0.15 -0.19 3 6 0.09 -0.02 0.03 -0.06 -0.10 0.01 0.05 -0.01 0.05 4 1 -0.26 -0.01 -0.02 0.10 0.17 -0.04 -0.31 -0.01 -0.01 5 1 0.39 0.16 -0.29 0.06 0.13 0.01 0.32 0.14 -0.26 6 1 -0.09 0.02 -0.09 -0.50 -0.02 0.22 -0.09 0.02 -0.11 7 6 -0.10 -0.03 -0.02 -0.08 0.10 -0.01 0.02 0.03 0.03 8 1 0.24 0.02 0.02 -0.48 0.03 0.23 -0.21 -0.01 0.00 9 1 0.16 0.07 0.06 0.20 -0.17 -0.04 -0.14 -0.06 -0.04 10 1 -0.43 0.23 0.29 -0.06 -0.09 0.09 0.23 -0.14 -0.16 11 6 0.10 -0.07 0.17 0.00 -0.17 -0.06 0.02 0.01 0.03 12 6 -0.10 -0.11 -0.15 -0.01 0.16 -0.09 0.01 0.00 0.01 13 1 0.08 -0.14 0.16 -0.08 0.06 -0.11 -0.28 0.30 -0.10 14 1 -0.03 -0.01 -0.10 -0.08 -0.12 -0.13 -0.27 -0.44 -0.11 10 11 12 A A A Frequencies -- 961.1253 993.6247 1037.0479 Red. masses -- 1.1072 1.5946 1.3537 Frc consts -- 0.6026 0.9276 0.8578 IR Inten -- 49.6733 4.3403 49.0393 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.02 0.02 0.15 -0.01 0.05 0.02 0.01 2 1 -0.19 -0.04 -0.11 -0.19 0.04 -0.06 -0.06 -0.37 0.33 3 6 -0.02 0.06 0.02 -0.09 -0.07 0.00 -0.02 0.06 0.05 4 1 -0.15 -0.17 0.05 0.17 0.10 -0.01 -0.32 -0.20 0.06 5 1 -0.13 -0.15 0.03 -0.13 0.01 0.14 -0.03 -0.12 -0.07 6 1 0.34 -0.01 -0.16 -0.31 -0.03 0.20 0.28 0.00 -0.19 7 6 0.00 0.04 -0.04 0.08 -0.06 0.04 -0.01 0.01 0.09 8 1 -0.23 0.00 0.16 0.23 -0.03 -0.22 -0.04 0.01 -0.13 9 1 0.25 -0.15 -0.04 -0.30 0.11 0.01 -0.38 0.11 0.02 10 1 -0.03 -0.07 0.08 0.25 -0.03 -0.24 0.22 -0.04 -0.22 11 6 0.01 0.01 0.01 0.04 0.00 -0.01 0.02 -0.07 -0.05 12 6 -0.01 0.02 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.07 13 1 0.16 -0.49 0.18 0.22 -0.29 0.11 -0.19 -0.13 -0.04 14 1 -0.10 -0.45 -0.11 -0.32 -0.36 -0.11 -0.08 0.31 -0.01 13 14 15 A A A Frequencies -- 1066.3962 1087.1589 1100.0716 Red. masses -- 1.5253 1.6475 1.7057 Frc consts -- 1.0220 1.1472 1.2161 IR Inten -- 15.4043 16.2430 14.6812 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 0.00 -0.04 -0.01 -0.07 0.02 0.04 0.06 0.01 2 1 0.48 0.02 0.34 0.21 -0.07 0.20 -0.45 -0.10 -0.21 3 6 0.04 0.01 -0.07 0.06 -0.07 0.06 -0.03 -0.05 0.05 4 1 0.30 0.10 -0.04 -0.22 0.08 -0.03 -0.16 0.01 0.01 5 1 -0.07 0.02 0.12 0.38 0.21 -0.25 0.12 0.07 -0.09 6 1 0.03 0.00 0.09 -0.29 0.01 -0.02 -0.22 0.00 0.04 7 6 0.01 0.10 0.06 -0.01 -0.02 0.01 0.08 0.07 -0.04 8 1 -0.44 0.01 0.08 0.12 0.00 -0.04 -0.32 0.00 0.15 9 1 -0.13 -0.11 -0.05 -0.05 0.07 0.03 0.20 -0.20 -0.08 10 1 0.29 -0.21 -0.17 -0.03 0.05 0.00 0.19 -0.20 -0.04 11 6 -0.03 0.02 0.08 -0.10 0.13 -0.09 0.02 0.06 -0.06 12 6 -0.02 -0.10 -0.05 0.03 0.05 0.00 -0.09 -0.15 0.03 13 1 0.22 -0.15 0.14 0.22 -0.60 0.17 0.02 -0.02 -0.02 14 1 0.02 0.01 -0.02 -0.02 0.08 0.00 0.25 0.45 0.17 16 17 18 A A A Frequencies -- 1188.7425 1207.8277 1240.1946 Red. masses -- 2.2262 1.4502 1.2942 Frc consts -- 1.8535 1.2465 1.1729 IR Inten -- 10.1601 3.4890 38.8670 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.12 0.04 -0.01 0.04 0.02 0.01 -0.03 2 1 0.28 0.65 -0.32 -0.43 0.00 -0.32 -0.07 -0.29 0.24 3 6 0.08 0.05 -0.01 0.06 -0.01 -0.08 0.04 -0.02 -0.07 4 1 0.00 -0.06 0.01 0.28 0.06 -0.05 0.07 0.07 -0.06 5 1 0.09 0.00 -0.08 0.06 0.06 -0.03 0.06 0.23 0.11 6 1 0.22 0.01 -0.10 -0.01 0.00 0.08 0.15 -0.04 0.14 7 6 0.14 -0.04 -0.02 -0.04 0.00 0.07 0.04 0.02 -0.08 8 1 0.13 -0.02 -0.11 -0.06 0.00 -0.10 0.22 0.03 0.15 9 1 0.01 -0.03 -0.04 -0.20 0.05 0.04 0.02 -0.12 -0.10 10 1 0.18 -0.06 -0.12 0.01 0.08 -0.05 0.00 -0.28 0.20 11 6 -0.09 -0.12 -0.01 -0.06 0.03 0.07 -0.04 0.00 0.04 12 6 -0.19 0.05 -0.04 0.03 0.00 -0.09 -0.03 0.02 0.07 13 1 0.00 -0.18 0.02 -0.50 -0.27 0.10 -0.50 -0.15 0.03 14 1 -0.11 0.30 0.02 0.41 -0.08 -0.04 -0.46 0.10 0.03 19 20 21 A A A Frequencies -- 1246.5366 1248.9966 1250.2063 Red. masses -- 1.0608 1.0607 1.0625 Frc consts -- 0.9711 0.9749 0.9785 IR Inten -- 15.9995 57.5885 46.3191 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 1 0.00 0.01 -0.01 0.02 0.09 -0.07 -0.01 0.07 -0.07 3 6 -0.04 -0.02 -0.04 -0.03 0.01 -0.02 0.01 -0.06 0.01 4 1 -0.22 -0.15 0.00 -0.04 -0.31 0.08 -0.32 0.56 -0.19 5 1 0.13 0.49 0.19 0.13 0.19 -0.06 -0.13 0.26 0.44 6 1 0.36 -0.09 0.44 0.14 -0.04 0.37 0.21 -0.04 -0.32 7 6 0.01 -0.01 0.03 -0.04 -0.01 -0.03 -0.02 -0.01 0.00 8 1 -0.19 -0.02 -0.33 0.17 0.01 0.53 0.04 0.00 0.19 9 1 0.13 -0.16 -0.02 -0.11 0.41 0.12 -0.04 0.18 0.06 10 1 -0.08 0.30 -0.09 0.16 -0.29 -0.04 0.06 -0.08 -0.04 11 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.02 13 1 0.09 0.03 -0.01 0.10 0.03 -0.01 0.04 0.00 0.00 14 1 -0.03 0.02 0.00 0.16 -0.05 -0.02 0.11 -0.01 -0.01 22 23 24 A A A Frequencies -- 1254.0679 1296.1233 1314.5838 Red. masses -- 1.0873 1.3631 1.6857 Frc consts -- 1.0075 1.3492 1.7164 IR Inten -- 19.6113 2.4570 10.1630 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.01 0.02 -0.07 0.04 -0.07 0.00 0.05 2 1 -0.03 -0.12 0.09 -0.31 -0.01 -0.27 0.29 0.45 -0.15 3 6 0.02 0.00 -0.01 0.01 0.00 0.00 -0.07 -0.01 0.00 4 1 0.09 0.03 -0.01 0.05 0.02 0.01 0.01 -0.03 0.00 5 1 0.00 -0.06 -0.04 -0.02 -0.02 0.01 -0.08 -0.05 0.04 6 1 -0.05 0.01 -0.05 -0.03 0.01 0.01 -0.04 0.00 0.03 7 6 0.01 -0.06 -0.02 -0.04 0.02 0.00 -0.04 0.01 -0.01 8 1 -0.27 -0.06 0.17 0.01 0.01 0.04 -0.10 -0.01 0.05 9 1 0.45 0.43 0.22 -0.03 0.02 -0.01 0.01 0.02 0.00 10 1 0.12 0.37 -0.44 0.01 -0.04 -0.01 -0.09 0.06 0.05 11 6 -0.02 0.00 0.02 -0.03 0.03 0.08 0.16 0.04 -0.05 12 6 -0.02 0.00 0.03 0.07 -0.02 -0.10 0.10 -0.07 -0.01 13 1 -0.15 -0.02 0.01 0.41 0.17 0.07 -0.53 -0.39 0.02 14 1 -0.18 0.04 0.02 -0.67 0.38 -0.08 -0.29 0.27 0.02 25 26 27 A A A Frequencies -- 1335.5768 1337.4108 1533.6473 Red. masses -- 1.2227 1.2286 7.5496 Frc consts -- 1.2850 1.2948 10.4623 IR Inten -- 155.6774 18.4230 19.0107 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.00 2 1 0.01 0.02 0.00 -0.01 -0.04 0.02 0.03 -0.39 0.16 3 6 -0.07 -0.02 0.03 -0.10 -0.03 0.05 -0.08 -0.03 0.01 4 1 0.33 0.15 0.02 0.46 0.20 0.03 0.04 0.03 0.00 5 1 0.20 0.12 -0.22 0.27 0.17 -0.31 -0.12 -0.08 0.13 6 1 0.27 -0.05 -0.17 0.36 -0.07 -0.23 -0.19 0.03 0.09 7 6 -0.10 0.03 0.04 0.08 -0.02 -0.03 0.08 -0.03 0.00 8 1 0.40 0.07 -0.17 -0.29 -0.05 0.12 0.18 0.02 -0.07 9 1 0.44 -0.22 0.03 -0.32 0.16 -0.02 -0.03 0.03 0.00 10 1 0.28 -0.20 -0.28 -0.21 0.15 0.21 0.15 -0.09 -0.14 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.39 0.24 0.16 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.39 0.22 -0.17 13 1 0.00 0.00 0.00 0.06 0.04 0.00 -0.12 0.05 0.12 14 1 0.03 -0.01 0.01 -0.04 0.01 -0.01 0.14 0.00 -0.12 28 29 30 A A A Frequencies -- 2689.1075 2692.7718 2693.5468 Red. masses -- 1.0824 1.0840 1.0860 Frc consts -- 4.6115 4.6310 4.6422 IR Inten -- 46.3783 35.7018 62.0897 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 -0.01 -0.08 0.02 -0.08 0.00 4 1 0.00 0.01 0.03 -0.11 0.20 0.71 -0.02 0.03 0.26 5 1 0.01 -0.01 0.01 0.46 -0.28 0.28 -0.41 0.20 -0.28 6 1 0.00 0.01 0.00 0.01 0.15 -0.03 0.14 0.77 0.04 7 6 -0.02 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.18 -0.04 0.00 0.01 0.00 0.01 -0.04 0.00 9 1 -0.15 -0.25 0.71 0.01 0.01 -0.02 0.00 0.00 0.01 10 1 0.42 0.23 0.28 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.02 -0.07 -0.21 0.01 -0.02 -0.07 14 1 0.02 0.05 -0.23 0.00 0.00 0.02 0.00 0.00 0.02 31 32 33 A A A Frequencies -- 2699.6475 2723.6164 2736.1696 Red. masses -- 1.0874 1.0666 1.0702 Frc consts -- 4.6693 4.6619 4.7205 IR Inten -- 61.8026 15.3183 122.0567 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.06 0.08 0.08 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 4 1 0.00 0.00 0.01 -0.01 0.02 0.09 0.02 -0.03 -0.11 5 1 -0.02 0.01 -0.01 0.04 -0.02 0.02 -0.09 0.06 -0.05 6 1 0.01 0.04 0.00 0.01 0.07 0.00 -0.02 -0.11 0.00 7 6 -0.03 -0.08 -0.01 0.00 -0.01 0.02 0.00 0.00 0.01 8 1 -0.11 0.78 0.01 -0.01 0.09 0.01 -0.01 0.07 0.00 9 1 0.02 0.03 -0.21 0.03 0.04 -0.14 0.01 0.02 -0.05 10 1 0.43 0.18 0.32 -0.09 -0.05 -0.06 -0.07 -0.04 -0.05 11 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.02 0.06 12 6 0.00 0.00 0.00 -0.01 -0.01 0.06 0.00 -0.01 0.04 13 1 0.00 0.00 -0.01 -0.05 0.14 0.45 0.08 -0.24 -0.80 14 1 0.00 -0.01 0.04 0.09 0.17 -0.82 0.04 0.09 -0.45 34 35 36 A A A Frequencies -- 2787.6115 2789.5043 2801.8965 Red. masses -- 1.0308 1.0311 1.0674 Frc consts -- 4.7196 4.7271 4.9374 IR Inten -- 51.3387 11.8234 80.1487 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 -0.04 2 1 0.02 -0.03 -0.03 0.05 -0.07 -0.07 -0.46 0.63 0.60 3 6 0.02 0.00 -0.01 0.04 0.01 -0.02 0.00 0.00 0.00 4 1 -0.03 0.07 0.25 -0.05 0.14 0.50 -0.01 0.02 0.08 5 1 -0.17 0.10 -0.12 -0.37 0.22 -0.26 -0.05 0.03 -0.03 6 1 -0.03 -0.24 -0.01 -0.07 -0.51 -0.03 -0.01 -0.06 0.00 7 6 0.04 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 8 1 -0.05 0.51 0.00 0.02 -0.25 0.00 0.00 -0.01 0.00 9 1 -0.08 -0.17 0.48 0.04 0.08 -0.23 0.00 0.00 0.01 10 1 -0.38 -0.20 -0.30 0.18 0.10 0.14 0.01 0.00 0.01 11 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 -0.01 0.01 0.05 -0.01 0.01 0.03 -0.01 0.03 0.10 14 1 -0.01 -0.01 0.06 0.00 0.00 -0.01 -0.01 -0.02 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 169.26367 532.07681 606.33239 X 0.99994 -0.00551 -0.00910 Y 0.00597 0.99871 0.05046 Z 0.00881 -0.05051 0.99868 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.51171 0.16278 0.14285 Rotational constants (GHZ): 10.66231 3.39188 2.97649 Zero-point vibrational energy 302463.3 (Joules/Mol) 72.29047 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 138.42 154.22 325.68 404.60 650.36 (Kelvin) 660.81 1185.48 1239.70 1362.32 1382.84 1429.60 1492.08 1534.30 1564.18 1582.76 1710.33 1737.79 1784.36 1793.49 1797.03 1798.77 1804.32 1864.83 1891.39 1921.59 1924.23 2206.57 3869.02 3874.29 3875.41 3884.19 3918.67 3936.73 4010.75 4013.47 4031.30 Zero-point correction= 0.115202 (Hartree/Particle) Thermal correction to Energy= 0.121500 Thermal correction to Enthalpy= 0.122445 Thermal correction to Gibbs Free Energy= 0.085687 Sum of electronic and zero-point Energies= 0.135554 Sum of electronic and thermal Energies= 0.141852 Sum of electronic and thermal Enthalpies= 0.142796 Sum of electronic and thermal Free Energies= 0.106039 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.243 21.610 77.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.505 Vibrational 74.465 15.648 13.157 Vibration 1 0.603 1.952 3.530 Vibration 2 0.606 1.943 3.319 Vibration 3 0.650 1.801 1.908 Vibration 4 0.681 1.708 1.526 Vibration 5 0.811 1.356 0.790 Vibration 6 0.817 1.340 0.768 Q Log10(Q) Ln(Q) Total Bot 0.386028D-39 -39.413381 -90.752664 Total V=0 0.376565D+14 13.575840 31.259527 Vib (Bot) 0.195944D-51 -51.707869 -119.061768 Vib (Bot) 1 0.213474D+01 0.329345 0.758345 Vib (Bot) 2 0.191192D+01 0.281470 0.648109 Vib (Bot) 3 0.871500D+00 -0.059733 -0.137540 Vib (Bot) 4 0.683260D+00 -0.165414 -0.380880 Vib (Bot) 5 0.378757D+00 -0.421640 -0.970861 Vib (Bot) 6 0.370553D+00 -0.431149 -0.992758 Vib (V=0) 0.191140D+02 1.281352 2.950423 Vib (V=0) 1 0.269251D+01 0.430158 0.990475 Vib (V=0) 2 0.247622D+01 0.393789 0.906733 Vib (V=0) 3 0.150474D+01 0.177463 0.408623 Vib (V=0) 4 0.134667D+01 0.129260 0.297632 Vib (V=0) 5 0.112726D+01 0.052025 0.119791 Vib (V=0) 6 0.112234D+01 0.050125 0.115418 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.836509D+05 4.922471 11.334408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000165 -0.000000256 -0.000000671 2 1 -0.000000111 -0.000000009 0.000000031 3 6 -0.000000134 0.000000104 -0.000000102 4 1 0.000000007 -0.000000008 -0.000000002 5 1 -0.000000030 -0.000000006 0.000000017 6 1 0.000000011 -0.000000018 0.000000024 7 6 0.000000684 0.000000734 -0.000000940 8 1 0.000001715 0.000000035 -0.000000827 9 1 -0.000000138 -0.000000952 0.000000134 10 1 0.000000531 -0.000000519 0.000000549 11 6 -0.000000682 0.000000945 0.000000747 12 6 -0.000001180 -0.000001111 0.000001129 13 1 0.000000001 0.000000199 -0.000000135 14 1 -0.000000511 0.000000863 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001715 RMS 0.000000593 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003072 RMS 0.000000622 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00042 0.00049 0.01982 0.02184 0.02702 Eigenvalues --- 0.02866 0.03216 0.03557 0.03609 0.03629 Eigenvalues --- 0.03675 0.06797 0.07333 0.08792 0.10775 Eigenvalues --- 0.10838 0.11584 0.11744 0.12449 0.12625 Eigenvalues --- 0.12767 0.16807 0.24701 0.25847 0.25999 Eigenvalues --- 0.26006 0.26095 0.26204 0.26377 0.26813 Eigenvalues --- 0.27810 0.28582 0.29305 0.37107 0.43817 Eigenvalues --- 0.46127 Angle between quadratic step and forces= 64.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 R2 2.82300 0.00000 0.00000 0.00000 0.00000 2.82300 R3 2.83443 0.00000 0.00000 0.00000 0.00000 2.83443 R4 2.07136 0.00000 0.00000 0.00000 0.00000 2.07136 R5 2.07669 0.00000 0.00000 0.00000 0.00000 2.07669 R6 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 R7 2.84551 0.00000 0.00000 0.00000 0.00000 2.84551 R8 2.07158 0.00000 0.00000 0.00000 0.00000 2.07158 R9 2.07928 0.00000 0.00000 0.00000 0.00000 2.07928 R10 2.07407 0.00000 0.00000 0.00000 0.00000 2.07407 R11 2.84518 0.00000 0.00000 0.00000 0.00000 2.84518 R12 2.89146 0.00000 0.00000 0.00000 0.00000 2.89146 R13 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R14 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 A1 2.01728 0.00000 0.00000 0.00000 0.00000 2.01728 A2 2.01150 0.00000 0.00000 0.00000 0.00000 2.01150 A3 1.87179 0.00000 0.00000 0.00000 0.00000 1.87179 A4 1.86794 0.00000 0.00000 0.00000 0.00000 1.86794 A5 1.97852 0.00000 0.00000 0.00000 0.00000 1.97852 A6 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A7 1.93495 0.00000 0.00000 0.00000 0.00000 1.93495 A8 1.93228 0.00000 0.00000 0.00000 0.00000 1.93228 A9 1.88178 0.00000 0.00000 -0.00001 -0.00001 1.88177 A10 1.89055 0.00000 0.00000 -0.00001 -0.00001 1.89054 A11 1.93784 0.00000 0.00000 0.00002 0.00002 1.93786 A12 1.85988 0.00000 0.00000 0.00001 0.00001 1.85989 A13 1.95169 0.00000 0.00000 0.00000 0.00000 1.95169 A14 1.93886 0.00000 0.00000 0.00000 0.00000 1.93886 A15 2.11639 0.00000 0.00000 0.00000 0.00000 2.11640 A16 1.98347 0.00000 0.00000 0.00000 0.00000 1.98347 A17 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A18 1.97791 0.00000 0.00000 0.00000 0.00000 1.97791 A19 2.07450 0.00000 0.00000 0.00000 0.00000 2.07450 A20 2.03166 0.00000 0.00000 -0.00001 -0.00001 2.03165 A21 2.08127 0.00000 0.00000 -0.00001 -0.00001 2.08126 A22 2.10663 0.00000 0.00000 0.00001 0.00001 2.10664 A23 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A24 2.06528 0.00000 0.00000 0.00000 0.00000 2.06528 D1 0.04663 0.00000 0.00000 0.00000 0.00000 0.04663 D2 2.49853 0.00000 0.00000 0.00000 0.00000 2.49853 D3 -2.47470 0.00000 0.00000 0.00001 0.00001 -2.47469 D4 -0.01207 0.00000 0.00000 0.00000 0.00000 -0.01207 D5 -0.70157 0.00000 0.00000 0.00000 0.00000 -0.70157 D6 0.52720 0.00000 0.00000 0.00001 0.00001 0.52721 D7 3.12773 0.00000 0.00000 0.00001 0.00001 3.12774 D8 1.40468 0.00000 0.00000 0.00000 0.00000 1.40468 D9 2.63345 0.00000 0.00000 0.00001 0.00001 2.63346 D10 -1.04921 0.00000 0.00000 0.00001 0.00001 -1.04920 D11 -2.80092 0.00000 0.00000 0.00001 0.00001 -2.80091 D12 -1.57214 0.00000 0.00000 0.00001 0.00001 -1.57213 D13 1.02838 0.00000 0.00000 0.00001 0.00001 1.02839 D14 -2.58342 0.00000 0.00000 0.00002 0.00002 -2.58340 D15 -1.39442 0.00000 0.00000 0.00001 0.00001 -1.39441 D16 1.19580 0.00000 0.00000 0.00003 0.00003 1.19583 D17 -0.48080 0.00000 0.00000 0.00001 0.00001 -0.48079 D18 0.70820 0.00000 0.00000 0.00001 0.00001 0.70820 D19 -2.98477 0.00000 0.00000 0.00003 0.00003 -2.98474 D20 1.59471 0.00000 0.00000 0.00002 0.00002 1.59473 D21 2.78371 0.00000 0.00000 0.00002 0.00002 2.78372 D22 -0.90926 0.00000 0.00000 0.00004 0.00004 -0.90922 D23 2.52940 0.00000 0.00000 0.00001 0.00001 2.52942 D24 -0.03246 0.00000 0.00000 -0.00001 -0.00001 -0.03247 D25 -0.04172 0.00000 0.00000 0.00002 0.00002 -0.04171 D26 -2.60359 0.00000 0.00000 -0.00001 -0.00001 -2.60360 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-8.779620D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0198 -DE/DX = 0.0 ! ! R2 R(1,11) 1.4939 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4999 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0961 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0989 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0985 -DE/DX = 0.0 ! ! R7 R(3,11) 1.5058 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0962 -DE/DX = 0.0 ! ! R9 R(7,9) 1.1003 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0975 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5056 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5301 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1022 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,11) 115.5814 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.2507 -DE/DX = 0.0 ! ! A3 A(4,3,5) 107.2456 -DE/DX = 0.0 ! ! A4 A(4,3,6) 107.0249 -DE/DX = 0.0 ! ! A5 A(4,3,11) 113.3607 -DE/DX = 0.0 ! ! A6 A(5,3,6) 107.354 -DE/DX = 0.0 ! ! A7 A(5,3,11) 110.8645 -DE/DX = 0.0 ! ! A8 A(6,3,11) 110.7118 -DE/DX = 0.0 ! ! A9 A(8,7,9) 107.8183 -DE/DX = 0.0 ! ! A10 A(8,7,10) 108.3206 -DE/DX = 0.0 ! ! A11 A(8,7,12) 111.0301 -DE/DX = 0.0 ! ! A12 A(9,7,10) 106.5633 -DE/DX = 0.0 ! ! A13 A(9,7,12) 111.8237 -DE/DX = 0.0 ! ! A14 A(10,7,12) 111.0887 -DE/DX = 0.0 ! ! A15 A(1,11,3) 121.2604 -DE/DX = 0.0 ! ! A16 A(1,11,13) 113.6444 -DE/DX = 0.0 ! ! A17 A(3,11,12) 120.0774 -DE/DX = 0.0 ! ! A18 A(3,11,13) 113.3258 -DE/DX = 0.0 ! ! A19 A(12,11,13) 118.8603 -DE/DX = 0.0 ! ! A20 A(1,12,7) 116.4057 -DE/DX = 0.0 ! ! A21 A(1,12,14) 119.2479 -DE/DX = 0.0 ! ! A22 A(7,12,11) 120.7012 -DE/DX = 0.0 ! ! A23 A(7,12,14) 113.0092 -DE/DX = 0.0 ! ! A24 A(11,12,14) 118.3321 -DE/DX = 0.0 ! ! D1 D(2,1,11,3) 2.6719 -DE/DX = 0.0 ! ! D2 D(2,1,11,13) 143.1551 -DE/DX = 0.0 ! ! D3 D(2,1,12,7) -141.7898 -DE/DX = 0.0 ! ! D4 D(2,1,12,14) -0.6917 -DE/DX = 0.0 ! ! D5 D(4,3,11,1) -40.1972 -DE/DX = 0.0 ! ! D6 D(4,3,11,12) 30.2065 -DE/DX = 0.0 ! ! D7 D(4,3,11,13) 179.2056 -DE/DX = 0.0 ! ! D8 D(5,3,11,1) 80.4821 -DE/DX = 0.0 ! ! D9 D(5,3,11,12) 150.8858 -DE/DX = 0.0 ! ! D10 D(5,3,11,13) -60.1151 -DE/DX = 0.0 ! ! D11 D(6,3,11,1) -160.4807 -DE/DX = 0.0 ! ! D12 D(6,3,11,12) -90.0771 -DE/DX = 0.0 ! ! D13 D(6,3,11,13) 58.9221 -DE/DX = 0.0 ! ! D14 D(8,7,12,1) -148.0189 -DE/DX = 0.0 ! ! D15 D(8,7,12,11) -79.8945 -DE/DX = 0.0 ! ! D16 D(8,7,12,14) 68.5143 -DE/DX = 0.0 ! ! D17 D(9,7,12,1) -27.5478 -DE/DX = 0.0 ! ! D18 D(9,7,12,11) 40.5766 -DE/DX = 0.0 ! ! D19 D(9,7,12,14) -171.0146 -DE/DX = 0.0 ! ! D20 D(10,7,12,1) 91.3702 -DE/DX = 0.0 ! ! D21 D(10,7,12,11) 159.4946 -DE/DX = 0.0 ! ! D22 D(10,7,12,14) -52.0966 -DE/DX = 0.0 ! ! D23 D(3,11,12,7) 144.924 -DE/DX = 0.0 ! ! D24 D(3,11,12,14) -1.8599 -DE/DX = 0.0 ! ! D25 D(13,11,12,7) -2.3906 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:20:46 2018.