Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4304. 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 27-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Per icyclic\reactant\ringopenfinalvl915.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.89769 0.34381 0.10905 C 1.31135 -0.55006 -0.16951 H -0.56473 1.30608 0.47584 H 1.90167 -1.40718 -0.46222 N -0.02739 -0.61804 -0.21986 H -0.42342 -1.50379 -0.5491 C 2.03974 0.66489 0.2756 H 1.83598 0.89545 1.33266 H 3.12499 0.53429 0.17076 H 1.75775 1.54934 -0.31639 C -2.36492 0.12634 -0.00548 H -2.81881 -0.01603 0.98708 H -2.84869 1.00391 -0.46036 H -2.63772 -0.74008 -0.61993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0823 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3382 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4877 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0811 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3414 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4848 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0246 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1009 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0981 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.101 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.1007 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1005 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0967 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 121.4852 calculate D2E/DX2 analytically ! ! A2 A(3,1,11) 117.3532 calculate D2E/DX2 analytically ! ! A3 A(5,1,11) 121.1598 calculate D2E/DX2 analytically ! ! A4 A(4,2,5) 119.6431 calculate D2E/DX2 analytically ! ! A5 A(4,2,7) 117.5171 calculate D2E/DX2 analytically ! ! A6 A(5,2,7) 122.8398 calculate D2E/DX2 analytically ! ! A7 A(1,5,2) 127.114 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 116.6778 calculate D2E/DX2 analytically ! ! A9 A(2,5,6) 116.2079 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 111.6165 calculate D2E/DX2 analytically ! ! A11 A(2,7,9) 111.0309 calculate D2E/DX2 analytically ! ! A12 A(2,7,10) 111.7447 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 107.4273 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 107.4948 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 107.2969 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 110.8669 calculate D2E/DX2 analytically ! ! A17 A(1,11,13) 110.4143 calculate D2E/DX2 analytically ! ! A18 A(1,11,14) 113.8259 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.1347 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.4867 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 106.8025 calculate D2E/DX2 analytically ! ! D1 D(3,1,5,2) -0.843 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) 179.3432 calculate D2E/DX2 analytically ! ! D3 D(11,1,5,2) 179.6633 calculate D2E/DX2 analytically ! ! D4 D(11,1,5,6) -0.1504 calculate D2E/DX2 analytically ! ! D5 D(3,1,11,12) -74.0974 calculate D2E/DX2 analytically ! ! D6 D(3,1,11,13) 44.4774 calculate D2E/DX2 analytically ! ! D7 D(3,1,11,14) 164.5789 calculate D2E/DX2 analytically ! ! D8 D(5,1,11,12) 105.4164 calculate D2E/DX2 analytically ! ! D9 D(5,1,11,13) -136.0088 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,14) -15.9073 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,1) 179.7723 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,6) -0.4132 calculate D2E/DX2 analytically ! ! D13 D(7,2,5,1) -0.2478 calculate D2E/DX2 analytically ! ! D14 D(7,2,5,6) 179.5667 calculate D2E/DX2 analytically ! ! D15 D(4,2,7,8) -115.6465 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,9) 4.1882 calculate D2E/DX2 analytically ! ! D17 D(4,2,7,10) 123.9435 calculate D2E/DX2 analytically ! ! D18 D(5,2,7,8) 64.3732 calculate D2E/DX2 analytically ! ! D19 D(5,2,7,9) -175.7921 calculate D2E/DX2 analytically ! ! D20 D(5,2,7,10) -56.0368 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897689 0.343809 0.109051 2 6 0 1.311354 -0.550057 -0.169507 3 1 0 -0.564728 1.306075 0.475841 4 1 0 1.901674 -1.407175 -0.462224 5 7 0 -0.027391 -0.618042 -0.219863 6 1 0 -0.423419 -1.503792 -0.549099 7 6 0 2.039737 0.664888 0.275604 8 1 0 1.835976 0.895452 1.332658 9 1 0 3.124985 0.534288 0.170762 10 1 0 1.757750 1.549337 -0.316392 11 6 0 -2.364920 0.126344 -0.005477 12 1 0 -2.818809 -0.016030 0.987077 13 1 0 -2.848686 1.003910 -0.460358 14 1 0 -2.637720 -0.740082 -0.619930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399263 0.000000 3 H 1.082291 2.716870 0.000000 4 H 3.350930 1.081116 3.784816 0.000000 5 N 1.338193 1.341416 2.115410 2.098276 0.000000 6 H 2.017851 2.015723 2.994298 2.328721 1.024591 7 C 2.959612 1.484842 2.689694 2.203837 2.482824 8 H 3.045398 2.149703 2.581884 2.920275 2.858867 9 H 4.027654 2.140291 3.781892 2.380428 3.379042 10 H 2.947144 2.151348 2.465910 2.963603 2.809551 11 C 1.487674 3.741579 2.205476 4.556767 2.462542 12 H 2.142689 4.322166 2.662744 5.130177 3.100183 13 H 2.136902 4.450319 2.486812 5.327218 3.263169 14 H 2.175762 3.979218 3.112036 4.590859 2.643627 6 7 8 9 10 6 H 0.000000 7 C 3.383851 0.000000 8 H 3.795029 1.100928 0.000000 9 H 4.154894 1.098094 1.772565 0.000000 10 H 3.759421 1.101011 1.775683 1.771151 0.000000 11 C 2.592739 4.446351 4.475451 5.507861 4.372412 12 H 3.211100 4.957349 4.755760 6.024774 5.009421 13 H 3.489751 4.955124 5.017243 6.025247 4.640848 14 H 2.343373 4.965332 5.147963 5.954660 4.965252 11 12 13 14 11 C 0.000000 12 H 1.100658 0.000000 13 H 1.100486 1.770943 0.000000 14 H 1.096661 1.771868 1.763938 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876030 -0.372395 0.003895 2 6 0 -1.296570 0.645575 0.001060 3 1 0 0.504205 -1.388702 0.018724 4 1 0 -1.852521 1.572789 0.003097 5 7 0 0.044498 0.676086 0.001850 6 1 0 0.475965 1.605390 -0.002211 7 6 0 -2.073201 -0.619962 -0.002975 8 1 0 -1.908524 -1.199814 0.918271 9 1 0 -3.150495 -0.420976 -0.078176 10 1 0 -1.799157 -1.264006 -0.852878 11 6 0 2.351773 -0.184481 -0.002940 12 1 0 2.779167 -0.401102 0.987948 13 1 0 2.823441 -0.875716 -0.717637 14 1 0 2.668246 0.827117 -0.284331 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2640093 2.5994453 2.2849313 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.655456825145 -0.703724017812 0.007360939558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.450162657814 1.219959677607 0.002002478395 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.952808922274 -2.624265886798 0.035382289844 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.500757803094 2.972140956347 0.005851705368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom N5 Shell 5 SP 6 bf 11 - 14 0.084089259163 1.277616558805 0.003496626082 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.899443656688 3.033748060406 -0.004178055892 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -3.917782918010 -1.171559232563 -0.005622306576 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.606588101549 -2.267319389148 1.735281520886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -5.953572045370 -0.795529176241 -0.147730840000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.399914193855 -2.388624290328 -1.611705173445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 4.444206212542 -0.348618830398 -0.005555222678 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 5.251865357473 -0.757972260920 1.866950987563 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 5.335529697126 -1.654863246707 -1.356137171219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 5.042254924986 1.563023740749 -0.537306977874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6573145569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236539438304E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to 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=2.27D-02 Max=1.93D-01 NDo= 42 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 42 RMS=2.77D-03 Max=3.02D-02 NDo= 45 LinEq1: Iter= 2 NonCon= 42 RMS=7.35D-04 Max=7.55D-03 NDo= 45 LinEq1: Iter= 3 NonCon= 42 RMS=8.07D-05 Max=4.18D-04 NDo= 45 LinEq1: Iter= 4 NonCon= 42 RMS=1.35D-05 Max=6.38D-05 NDo= 45 LinEq1: Iter= 5 NonCon= 42 RMS=1.63D-06 Max=7.48D-06 NDo= 45 LinEq1: Iter= 6 NonCon= 42 RMS=2.47D-07 Max=2.07D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 16 RMS=4.95D-08 Max=4.23D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=6.64D-09 Max=3.81D-08 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 -- -1.19299 -0.97909 -0.93442 -0.82268 -0.73866 Alpha occ. eigenvalues -- -0.63107 -0.59298 -0.54341 -0.50617 -0.49656 Alpha occ. eigenvalues -- -0.48340 -0.46533 -0.44981 -0.44524 -0.26392 Alpha virt. eigenvalues -- 0.04030 0.10497 0.16263 0.17606 0.20320 Alpha virt. eigenvalues -- 0.21401 0.21651 0.22168 0.22602 0.23268 Alpha virt. eigenvalues -- 0.24520 0.24641 0.25331 0.26220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19299 -0.97909 -0.93442 -0.82268 -0.73866 1 1 C 1S 0.31290 0.35541 0.18819 -0.35109 -0.24065 2 1PX -0.12864 0.17009 0.12132 0.24420 0.11244 3 1PY 0.16978 0.05736 -0.08445 -0.06949 0.24616 4 1PZ -0.00038 -0.00047 -0.00018 -0.00134 -0.00302 5 2 C 1S 0.30633 -0.36914 0.19406 0.31873 -0.28963 6 1PX 0.21124 0.00363 -0.19730 0.06699 -0.14523 7 1PY -0.00749 0.04852 -0.17989 0.21063 0.01906 8 1PZ 0.00003 0.00016 -0.00060 0.00000 -0.00106 9 3 H 1S 0.09187 0.10527 0.12060 -0.17232 -0.25516 10 4 H 1S 0.08844 -0.15057 0.07309 0.22187 -0.08926 11 5 N 1S 0.76864 -0.02219 -0.21574 -0.01546 0.11307 12 1PX -0.01139 0.29765 -0.02154 -0.32693 0.38829 13 1PY -0.03270 -0.06116 -0.13922 0.37440 0.40027 14 1PZ -0.00031 -0.00004 -0.00007 -0.00145 -0.00279 15 6 H 1S 0.27504 0.03578 -0.13514 0.12300 0.37538 16 7 C 1S 0.09143 -0.33928 0.56132 -0.13995 0.25740 17 1PX 0.05447 -0.03543 0.00294 0.01896 -0.17897 18 1PY 0.03547 -0.06321 0.01985 0.10625 -0.15270 19 1PZ 0.00001 -0.00023 -0.00017 0.00065 -0.00024 20 8 H 1S 0.04057 -0.13963 0.25080 -0.09406 0.14607 21 9 H 1S 0.02319 -0.14491 0.25745 -0.06139 0.20479 22 10 H 1S 0.04283 -0.13889 0.25106 -0.09850 0.13922 23 11 C 1S 0.09496 0.50060 0.37075 0.34559 -0.00965 24 1PX -0.06272 -0.07362 -0.01187 0.18163 0.03561 25 1PY 0.02007 0.00207 -0.02545 0.00801 0.11482 26 1PZ -0.00021 -0.00016 0.00018 -0.00186 -0.00358 27 12 H 1S 0.03214 0.21212 0.16935 0.19362 -0.01491 28 13 H 1S 0.02744 0.21086 0.17488 0.19673 -0.03975 29 14 H 1S 0.05052 0.22212 0.15506 0.19555 0.07150 6 7 8 9 10 O O O O O Eigenvalues -- -0.63107 -0.59298 -0.54341 -0.50617 -0.49656 1 1 C 1S -0.27707 -0.11745 -0.00352 -0.00580 0.05846 2 1PX -0.16734 -0.15055 0.00192 -0.00608 0.34705 3 1PY 0.08921 0.46843 0.00950 0.00990 0.05824 4 1PZ -0.00235 -0.00491 0.37395 0.13123 0.00508 5 2 C 1S -0.21730 0.17167 -0.00092 -0.00349 0.08465 6 1PX 0.40341 -0.27351 -0.00076 -0.00114 0.07829 7 1PY -0.27971 -0.07973 -0.00001 0.00657 -0.17717 8 1PZ -0.00069 -0.00101 0.34414 -0.23270 -0.00916 9 3 H 1S -0.15323 -0.31320 -0.00628 -0.00782 -0.07103 10 4 H 1S -0.39301 0.14134 -0.00004 0.00226 -0.08942 11 5 N 1S 0.12627 -0.01295 0.00349 0.00652 -0.09796 12 1PX -0.24840 0.20046 0.00184 0.00309 -0.09059 13 1PY -0.18804 -0.35391 -0.00117 -0.00709 0.11887 14 1PZ -0.00138 -0.00209 0.50355 -0.08180 -0.00500 15 6 H 1S -0.16461 -0.17756 -0.00263 -0.00532 0.03737 16 7 C 1S 0.06076 -0.05272 0.00117 -0.00035 0.02067 17 1PX 0.10600 0.03474 -0.00510 -0.02003 0.44005 18 1PY -0.23803 0.31357 0.00030 0.00584 -0.08708 19 1PZ 0.00004 0.00192 0.35176 -0.51420 -0.01340 20 8 H 1S 0.11368 -0.13439 0.20445 -0.31321 0.08171 21 9 H 1S -0.06886 -0.01062 -0.01243 0.04023 -0.31784 22 10 H 1S 0.12822 -0.14771 -0.19021 0.27803 0.13156 23 11 C 1S 0.11001 0.04138 0.00273 0.00276 0.01609 24 1PX 0.32798 0.13098 0.00375 0.01352 -0.41840 25 1PY 0.06814 0.31195 -0.00395 -0.01816 0.36778 26 1PZ -0.00311 -0.00567 0.42066 0.53330 0.02992 27 12 H 1S 0.12295 0.00801 0.26362 0.35577 -0.14449 28 13 H 1S 0.11483 -0.07205 -0.18321 -0.23653 -0.30637 29 14 H 1S 0.15066 0.23339 -0.07773 -0.11053 0.16885 11 12 13 14 15 O O O O O Eigenvalues -- -0.48340 -0.46533 -0.44981 -0.44524 -0.26392 1 1 C 1S -0.08591 -0.00926 -0.00164 0.00972 0.00080 2 1PX 0.00404 0.40910 0.02941 -0.03339 -0.00442 3 1PY 0.02104 0.28818 -0.01349 -0.29508 -0.00698 4 1PZ -0.00608 -0.03203 0.27315 -0.02626 -0.67702 5 2 C 1S 0.06100 0.00225 -0.00273 -0.03718 -0.00104 6 1PX -0.21557 0.19815 0.01656 0.03550 -0.00203 7 1PY -0.40343 -0.12371 -0.06749 -0.39966 -0.00206 8 1PZ -0.00404 -0.01465 0.24035 -0.03295 0.68440 9 3 H 1S -0.05297 -0.32535 0.00203 0.20812 0.00016 10 4 H 1S -0.13713 -0.15816 -0.05295 -0.30652 -0.00021 11 5 N 1S 0.02175 0.06108 0.00544 0.01631 0.00044 12 1PX 0.20726 -0.17755 -0.02197 -0.08661 -0.00015 13 1PY 0.11480 -0.10523 0.01844 0.17967 0.00183 14 1PZ -0.00904 -0.04369 0.58958 -0.07434 0.00012 15 6 H 1S 0.17242 -0.16492 0.00968 0.15220 0.00208 16 7 C 1S 0.03086 0.02193 0.00616 0.02968 -0.00035 17 1PX 0.44623 -0.27044 -0.03296 -0.19940 -0.00060 18 1PY 0.26637 0.15054 0.07380 0.46919 0.00180 19 1PZ 0.00685 0.03495 -0.41651 0.05237 -0.10220 20 8 H 1S -0.03567 -0.06642 -0.30170 -0.16273 -0.11780 21 9 H 1S -0.27600 0.23071 0.06110 0.23204 0.00934 22 10 H 1S -0.02302 -0.13943 0.21206 -0.26412 0.10843 23 11 C 1S -0.01023 0.06238 0.00135 -0.02175 0.00061 24 1PX 0.10910 -0.38670 -0.02676 0.03139 0.00090 25 1PY -0.42014 -0.28629 0.00921 0.25773 0.00434 26 1PZ 0.00208 0.00874 -0.32276 0.04689 0.11059 27 12 H 1S 0.08876 -0.03220 -0.23944 -0.00818 0.12432 28 13 H 1S 0.22404 0.03822 0.15338 -0.15130 -0.09033 29 14 H 1S -0.27472 -0.27358 0.06901 0.18686 -0.03345 16 17 18 19 20 V V V V V Eigenvalues -- 0.04030 0.10497 0.16263 0.17606 0.20320 1 1 C 1S 0.00127 -0.23320 0.25343 0.10237 -0.03236 2 1PX -0.00383 0.23351 0.38699 0.43632 0.07843 3 1PY -0.00630 -0.31936 0.16975 -0.08601 -0.23832 4 1PZ -0.54809 0.00287 -0.00329 -0.00380 -0.00610 5 2 C 1S -0.00128 -0.23095 -0.00629 0.24192 -0.16866 6 1PX -0.00149 -0.41700 0.27096 -0.08356 0.21784 7 1PY 0.00172 0.00756 0.25199 -0.41254 0.12374 8 1PZ -0.54035 0.00068 0.00161 -0.00174 -0.00048 9 3 H 1S -0.00116 0.02711 0.13286 -0.01749 -0.21813 10 4 H 1S -0.00077 0.04606 -0.09656 0.14375 0.15779 11 5 N 1S 0.00181 0.56191 0.00382 0.01313 -0.00686 12 1PX 0.00017 -0.00653 0.17976 0.07836 0.11141 13 1PY 0.00298 0.00272 0.20730 -0.19366 -0.25609 14 1PZ 0.61881 -0.00244 -0.00091 0.00241 0.00397 15 6 H 1S -0.00102 -0.47278 -0.32703 0.15942 0.17049 16 7 C 1S 0.00040 0.01854 0.11313 -0.15748 0.06651 17 1PX 0.00019 0.00193 0.16893 -0.23292 0.21254 18 1PY 0.00142 0.01248 0.26776 -0.42675 0.17374 19 1PZ 0.02185 -0.00003 -0.00024 -0.00249 -0.00449 20 8 H 1S 0.08094 0.01371 0.03720 -0.07826 0.01152 21 9 H 1S -0.00691 -0.08541 0.05028 -0.02685 0.13959 22 10 H 1S -0.07409 0.02270 0.03470 -0.08480 -0.00869 23 11 C 1S 0.00125 0.04206 -0.16732 -0.12258 -0.04770 24 1PX 0.00006 -0.03969 0.49691 0.39126 0.02492 25 1PY 0.00370 0.00194 0.07587 -0.03012 -0.47149 26 1PZ 0.01177 -0.00349 -0.00443 0.00832 0.04996 27 12 H 1S 0.08620 -0.03325 -0.05395 -0.08862 -0.13057 28 13 H 1S -0.06202 -0.06772 -0.04659 -0.11494 -0.27948 29 14 H 1S -0.02479 0.04566 -0.08412 0.02195 0.49275 21 22 23 24 25 V V V V V Eigenvalues -- 0.21401 0.21651 0.22168 0.22602 0.23268 1 1 C 1S -0.23843 -0.02807 0.09305 -0.01039 -0.34270 2 1PX 0.06054 0.00173 0.17474 0.00982 0.06932 3 1PY -0.13351 0.00903 -0.19224 0.00314 -0.09765 4 1PZ 0.00656 -0.08673 0.00347 -0.00848 0.00101 5 2 C 1S -0.11621 0.00275 -0.30852 -0.00831 0.18402 6 1PX 0.28520 0.01065 -0.04157 0.00614 0.35087 7 1PY -0.12966 -0.00999 0.12050 0.00034 -0.07517 8 1PZ 0.00069 -0.01510 0.00211 -0.08728 0.00216 9 3 H 1S 0.10283 0.03358 -0.21147 0.00985 0.20766 10 4 H 1S 0.36720 0.01274 0.12250 0.00837 0.08935 11 5 N 1S 0.02572 0.00439 0.01661 -0.00063 -0.01987 12 1PX 0.24917 0.01592 -0.22813 -0.00083 0.43425 13 1PY -0.10831 0.00456 -0.35916 -0.01334 -0.11895 14 1PZ -0.00238 0.02838 -0.00086 0.02845 -0.00036 15 6 H 1S -0.01925 -0.01805 0.38140 0.01116 -0.06027 16 7 C 1S 0.00858 -0.00325 0.04629 -0.00129 -0.07618 17 1PX 0.37727 0.01366 -0.05582 -0.01102 -0.36300 18 1PY -0.12695 -0.01196 0.30826 0.01462 0.23358 19 1PZ 0.00456 -0.00635 -0.01429 0.65006 -0.01527 20 8 H 1S -0.16051 0.00030 0.15430 -0.54327 0.22589 21 9 H 1S 0.42119 0.01894 -0.17097 0.03126 -0.32976 22 10 H 1S -0.20365 -0.01813 0.15729 0.52107 0.24766 23 11 C 1S 0.05940 0.00478 0.05548 0.00346 -0.01352 24 1PX -0.10609 -0.01685 0.16027 0.00322 -0.15826 25 1PY 0.26472 0.05496 0.30404 -0.00091 0.01672 26 1PZ -0.05200 0.64290 -0.00281 0.00742 -0.01044 27 12 H 1S 0.09745 -0.58073 -0.02920 -0.00945 0.06698 28 13 H 1S 0.13511 0.47046 0.09217 0.00001 0.06051 29 14 H 1S -0.26684 0.11023 -0.34215 -0.00095 0.02258 26 27 28 29 V V V V Eigenvalues -- 0.24520 0.24641 0.25331 0.26220 1 1 C 1S -0.01523 -0.27808 0.13984 -0.21563 2 1PX -0.06046 0.02631 -0.24200 0.15541 3 1PY 0.36620 0.12940 -0.26689 0.10971 4 1PZ -0.00336 -0.00171 0.00341 -0.00257 5 2 C 1S -0.38523 0.13479 0.09009 -0.01033 6 1PX 0.07455 -0.11779 0.17982 -0.00824 7 1PY -0.29799 0.15378 -0.01868 0.25138 8 1PZ 0.00020 0.00102 -0.00002 0.00076 9 3 H 1S 0.30789 0.32851 -0.36716 0.29833 10 4 H 1S 0.52325 -0.26491 0.03651 -0.15357 11 5 N 1S -0.03250 -0.00211 -0.02187 0.00159 12 1PX -0.24723 0.01086 0.21173 -0.02567 13 1PY 0.17692 -0.17450 0.15555 -0.23801 14 1PZ 0.00004 0.00015 -0.00114 0.00068 15 6 H 1S -0.03851 0.13810 -0.15934 0.16646 16 7 C 1S 0.08530 -0.19741 0.28100 0.53922 17 1PX -0.10568 0.10549 -0.12096 -0.03665 18 1PY 0.08883 0.01154 -0.07939 -0.11578 19 1PZ -0.01000 -0.00649 0.00475 -0.00298 20 8 H 1S -0.00065 0.10551 -0.17608 -0.34481 21 9 H 1S -0.17036 0.20810 -0.24197 -0.30676 22 10 H 1S -0.00415 0.08442 -0.16059 -0.35278 23 11 C 1S 0.14897 0.46103 0.41279 -0.07625 24 1PX 0.07315 0.11619 0.09202 -0.03644 25 1PY -0.14304 -0.08388 0.02534 -0.01376 26 1PZ 0.00238 -0.00301 0.00606 -0.00408 27 12 H 1S -0.13376 -0.31576 -0.25532 0.04885 28 13 H 1S -0.18500 -0.35778 -0.24190 0.03887 29 14 H 1S 0.00926 -0.22171 -0.24554 0.04615 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08482 2 1PX 0.02018 0.94601 3 1PY -0.12195 0.10114 1.01288 4 1PZ -0.00020 0.00173 0.00268 1.38369 5 2 C 1S -0.00328 0.01774 -0.00026 0.00051 1.08445 6 1PX -0.03275 0.05977 -0.06676 0.00119 -0.10712 7 1PY 0.02202 -0.00523 0.01784 0.00110 0.05747 8 1PZ 0.00086 -0.00374 -0.00580 -0.59645 -0.00117 9 3 H 1S 0.59101 -0.28416 -0.72071 0.00957 -0.01299 10 4 H 1S 0.05780 -0.05422 0.06296 -0.00065 0.59667 11 5 N 1S 0.25742 -0.29680 0.37824 -0.00093 0.25394 12 1PX 0.28501 -0.15262 0.36164 0.00034 -0.47595 13 1PY -0.38491 0.38268 -0.36338 0.00305 -0.04167 14 1PZ -0.00083 0.00308 0.00630 0.68386 0.00019 15 6 H 1S -0.00661 0.04451 -0.08140 -0.00032 -0.02354 16 7 C 1S -0.02233 0.01327 0.00363 0.00058 0.24666 17 1PX -0.00777 -0.00290 0.00690 0.00077 0.28517 18 1PY -0.00807 0.01480 -0.02817 -0.00008 0.42650 19 1PZ 0.00127 -0.00058 -0.00127 0.03374 0.00156 20 8 H 1S 0.00159 -0.00691 0.00800 0.07963 0.01015 21 9 H 1S 0.00352 0.00293 -0.01893 -0.00548 -0.01467 22 10 H 1S 0.00275 -0.01050 0.00746 -0.07556 0.01185 23 11 C 1S 0.24811 0.41678 0.08297 -0.00237 0.02813 24 1PX -0.51322 -0.67403 -0.13873 0.00465 -0.05265 25 1PY -0.04176 -0.09650 0.07849 0.00097 0.00760 26 1PZ 0.00188 0.00105 -0.00083 0.12587 -0.00073 27 12 H 1S -0.00088 0.00876 -0.00821 -0.01003 -0.00489 28 13 H 1S -0.00741 0.02004 -0.01594 0.00626 -0.00896 29 14 H 1S 0.01502 -0.02487 0.00509 0.00434 0.00559 6 7 8 9 10 6 1PX 0.88019 7 1PY -0.02466 1.07575 8 1PZ -0.00210 -0.00111 1.40032 9 3 H 1S -0.01164 0.00046 -0.00067 0.81512 10 4 H 1S -0.37241 0.67880 0.00108 0.00547 0.83208 11 5 N 1S 0.48455 -0.01846 0.00125 -0.01991 -0.03717 12 1PX -0.64159 0.00191 -0.00081 -0.00931 0.01369 13 1PY -0.04275 0.12433 0.00227 0.00795 0.00313 14 1PZ 0.00001 -0.00095 0.67460 0.00007 0.00021 15 6 H 1S -0.08116 -0.00010 0.00087 0.10044 -0.01127 16 7 C 1S -0.20005 -0.37318 -0.00108 0.00393 -0.00827 17 1PX -0.10322 -0.35447 -0.00131 0.01724 -0.00229 18 1PY -0.33139 -0.49794 -0.00049 -0.00247 -0.02216 19 1PZ -0.00101 -0.00142 0.13703 0.00074 0.00005 20 8 H 1S 0.00855 0.00282 -0.00886 0.01450 0.03723 21 9 H 1S -0.03125 0.00013 0.00021 0.00088 -0.01629 22 10 H 1S 0.01140 0.00334 0.00880 0.01878 0.04257 23 11 C 1S 0.04282 -0.00481 0.00098 -0.01245 -0.00606 24 1PX -0.07987 0.00616 -0.00010 0.01899 0.01367 25 1PY 0.01451 0.00095 0.00323 0.00654 -0.00216 26 1PZ -0.00119 -0.00017 0.03367 0.00139 -0.00022 27 12 H 1S -0.01051 0.00067 0.07407 0.00845 0.00436 28 13 H 1S -0.01981 0.00157 -0.05335 -0.00742 0.00743 29 14 H 1S 0.01361 -0.00186 -0.02078 0.06110 -0.00439 11 12 13 14 15 11 5 N 1S 1.36226 12 1PX 0.01063 1.07882 13 1PY 0.02796 0.01934 1.11251 14 1PZ 0.00037 -0.00039 -0.00034 1.23084 15 6 H 1S 0.50866 0.33896 0.73378 -0.00348 0.78294 16 7 C 1S -0.00634 0.00769 0.01323 0.00031 0.04593 17 1PX -0.03814 0.02456 -0.00216 0.00056 0.06458 18 1PY 0.00594 0.00487 0.00479 -0.00062 0.06801 19 1PZ 0.00001 0.00024 -0.00042 -0.06362 0.00022 20 8 H 1S -0.00856 0.00402 0.00260 -0.06915 0.00346 21 9 H 1S 0.04922 -0.05018 -0.00644 0.00569 -0.02564 22 10 H 1S -0.01330 0.00868 0.00346 0.06331 0.00639 23 11 C 1S -0.01898 -0.01722 -0.00975 0.00012 -0.01482 24 1PX 0.03426 0.01075 -0.01807 -0.00079 0.02314 25 1PY -0.04048 -0.00730 0.00146 -0.00171 0.02893 26 1PZ 0.00152 0.00081 0.00345 -0.05218 0.00038 27 12 H 1S 0.02036 0.01167 -0.01824 -0.07207 -0.00115 28 13 H 1S 0.03990 0.02409 -0.02767 0.05278 -0.00897 29 14 H 1S -0.03060 -0.01290 0.01413 0.01813 0.03887 16 17 18 19 20 16 7 C 1S 1.06728 17 1PX -0.02929 1.11248 18 1PY -0.05049 -0.07408 1.04412 19 1PZ 0.00010 -0.00061 -0.00058 1.15250 20 8 H 1S 0.49890 0.14608 -0.42693 0.71625 0.85769 21 9 H 1S 0.50137 -0.82555 0.18575 -0.05800 0.02230 22 10 H 1S 0.49845 0.23202 -0.47674 -0.66058 0.01843 23 11 C 1S 0.00270 -0.00046 -0.00151 -0.00039 0.00051 24 1PX -0.00729 -0.00196 -0.00165 0.00060 -0.00089 25 1PY -0.00192 -0.00184 -0.00108 -0.00012 -0.00062 26 1PZ 0.00026 0.00040 0.00040 -0.00151 -0.00480 27 12 H 1S -0.00077 0.00019 -0.00113 -0.00423 -0.00954 28 13 H 1S -0.00017 0.00143 -0.00199 0.00301 0.00801 29 14 H 1S -0.00175 -0.00176 0.00197 0.00147 0.00189 21 22 23 24 25 21 9 H 1S 0.85648 22 10 H 1S 0.02331 0.85750 23 11 C 1S 0.00225 0.00046 1.07031 24 1PX -0.00373 -0.00026 0.04815 1.01375 25 1PY 0.00273 0.00012 0.00455 -0.02756 1.15374 26 1PZ 0.00015 0.00454 0.00204 0.00224 0.00691 27 12 H 1S -0.00043 0.00988 0.49867 0.30205 -0.17001 28 13 H 1S -0.00344 -0.00552 0.49694 0.33649 -0.54361 29 14 H 1S 0.00301 -0.00366 0.50111 0.20813 0.79437 26 27 28 29 26 1PZ 1.16200 27 12 H 1S 0.77221 0.85263 28 13 H 1S -0.55670 0.02242 0.84813 29 14 H 1S -0.21840 0.02038 0.02687 0.86869 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08482 2 1PX 0.00000 0.94601 3 1PY 0.00000 0.00000 1.01288 4 1PZ 0.00000 0.00000 0.00000 1.38369 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08445 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.88019 7 1PY 0.00000 1.07575 8 1PZ 0.00000 0.00000 1.40032 9 3 H 1S 0.00000 0.00000 0.00000 0.81512 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83208 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.36226 12 1PX 0.00000 1.07882 13 1PY 0.00000 0.00000 1.11251 14 1PZ 0.00000 0.00000 0.00000 1.23084 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.78294 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.06728 17 1PX 0.00000 1.11248 18 1PY 0.00000 0.00000 1.04412 19 1PZ 0.00000 0.00000 0.00000 1.15250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85769 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85648 22 10 H 1S 0.00000 0.85750 23 11 C 1S 0.00000 0.00000 1.07031 24 1PX 0.00000 0.00000 0.00000 1.01375 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15374 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.16200 27 12 H 1S 0.00000 0.85263 28 13 H 1S 0.00000 0.00000 0.84813 29 14 H 1S 0.00000 0.00000 0.00000 0.86869 Gross orbital populations: 1 1 1 C 1S 1.08482 2 1PX 0.94601 3 1PY 1.01288 4 1PZ 1.38369 5 2 C 1S 1.08445 6 1PX 0.88019 7 1PY 1.07575 8 1PZ 1.40032 9 3 H 1S 0.81512 10 4 H 1S 0.83208 11 5 N 1S 1.36226 12 1PX 1.07882 13 1PY 1.11251 14 1PZ 1.23084 15 6 H 1S 0.78294 16 7 C 1S 1.06728 17 1PX 1.11248 18 1PY 1.04412 19 1PZ 1.15250 20 8 H 1S 0.85769 21 9 H 1S 0.85648 22 10 H 1S 0.85750 23 11 C 1S 1.07031 24 1PX 1.01375 25 1PY 1.15374 26 1PZ 1.16200 27 12 H 1S 0.85263 28 13 H 1S 0.84813 29 14 H 1S 0.86869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.427394 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.440709 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.815121 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832084 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 4.784426 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.782945 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.376390 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857693 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856479 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857496 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.399811 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852632 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.848133 0.000000 14 H 0.000000 0.868689 Mulliken charges: 1 1 C -0.427394 2 C -0.440709 3 H 0.184879 4 H 0.167916 5 N 0.215574 6 H 0.217055 7 C -0.376390 8 H 0.142307 9 H 0.143521 10 H 0.142504 11 C -0.399811 12 H 0.147368 13 H 0.151867 14 H 0.131311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.242514 2 C -0.272792 5 N 0.432629 7 C 0.051942 11 C 0.030735 APT charges: 1 1 C -0.427394 2 C -0.440709 3 H 0.184879 4 H 0.167916 5 N 0.215574 6 H 0.217055 7 C -0.376390 8 H 0.142307 9 H 0.143521 10 H 0.142504 11 C -0.399811 12 H 0.147368 13 H 0.151867 14 H 0.131311 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.242514 2 C -0.272792 5 N 0.432629 7 C 0.051942 11 C 0.030735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9016 Y= 1.2366 Z= 0.0019 Tot= 1.5304 N-N= 1.156573145569D+02 E-N=-1.936070229923D+02 KE=-1.856882509688D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.192988 -1.031224 2 O -0.979095 -0.989949 3 O -0.934416 -0.947601 4 O -0.822683 -0.795679 5 O -0.738661 -0.709266 6 O -0.631068 -0.615621 7 O -0.592979 -0.556629 8 O -0.543410 -0.521547 9 O -0.506166 -0.515042 10 O -0.496558 -0.483585 11 O -0.483402 -0.463963 12 O -0.465333 -0.460049 13 O -0.449810 -0.443809 14 O -0.445244 -0.451705 15 O -0.263924 -0.298745 16 V 0.040299 -0.221964 17 V 0.104969 -0.222979 18 V 0.162630 -0.175793 19 V 0.176056 -0.161177 20 V 0.203202 -0.198832 21 V 0.214014 -0.205899 22 V 0.216506 -0.213901 23 V 0.221681 -0.179821 24 V 0.226016 -0.215506 25 V 0.232678 -0.158956 26 V 0.245204 -0.189972 27 V 0.246410 -0.229225 28 V 0.253310 -0.199190 29 V 0.262203 -0.208588 Total kinetic energy from orbitals=-1.856882509688D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.489 -14.238 27.952 0.145 -0.106 12.429 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041590 0.000016095 -0.000071491 2 6 0.000038566 0.000054075 -0.000031382 3 1 -0.000008816 -0.000009393 -0.000018825 4 1 0.000000277 0.000007077 -0.000008360 5 7 0.000008567 0.000025344 -0.000083220 6 1 -0.000000356 0.000003368 -0.000005479 7 6 0.000122578 0.000123836 0.000124209 8 1 0.000029115 -0.000012273 -0.000295329 9 1 -0.000336247 0.000032085 0.000098748 10 1 0.000136805 -0.000217534 0.000149477 11 6 -0.000027455 -0.000051946 0.000094962 12 1 0.000035437 0.000037939 -0.000064430 13 1 0.000013071 -0.000069673 0.000016450 14 1 0.000030049 0.000060999 0.000094671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336247 RMS 0.000098228 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345557 RMS 0.000092007 Search for a local minimum. Step number 1 out of a maximum of 64 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 --- 0.00005 0.00072 0.01192 0.01396 0.01476 Eigenvalues --- 0.01602 0.02950 0.04541 0.04616 0.04663 Eigenvalues --- 0.04730 0.10525 0.10538 0.11115 0.11279 Eigenvalues --- 0.12078 0.12256 0.12598 0.12930 0.14424 Eigenvalues --- 0.15174 0.16009 0.20526 0.25906 0.25938 Eigenvalues --- 0.26103 0.26121 0.27862 0.28017 0.28323 Eigenvalues --- 0.28514 0.29698 0.44169 0.44547 0.63858 Eigenvalues --- 0.74979 RFO step: Lambda=-6.40447141D-05 EMin= 5.03881841D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08709964 RMS(Int)= 0.00836699 Iteration 2 RMS(Cart)= 0.00971615 RMS(Int)= 0.00008397 Iteration 3 RMS(Cart)= 0.00009210 RMS(Int)= 0.00000359 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04523 -0.00002 0.00000 0.00044 0.00044 2.04567 R2 2.52882 0.00000 0.00000 -0.00041 -0.00041 2.52841 R3 2.81130 -0.00006 0.00000 -0.00039 -0.00039 2.81090 R4 2.04301 0.00000 0.00000 -0.00014 -0.00014 2.04287 R5 2.53491 -0.00001 0.00000 0.00014 0.00014 2.53505 R6 2.80595 -0.00006 0.00000 -0.00005 -0.00005 2.80589 R7 1.93620 0.00000 0.00000 0.00012 0.00012 1.93631 R8 2.08045 -0.00029 0.00000 -0.00089 -0.00089 2.07956 R9 2.07510 -0.00035 0.00000 -0.00127 -0.00127 2.07383 R10 2.08061 -0.00029 0.00000 -0.00103 -0.00103 2.07958 R11 2.07994 -0.00008 0.00000 0.00014 0.00014 2.08009 R12 2.07962 -0.00007 0.00000 0.00027 0.00027 2.07989 R13 2.07239 -0.00011 0.00000 -0.00085 -0.00085 2.07154 A1 2.12032 0.00000 0.00000 0.00026 0.00026 2.12058 A2 2.04820 -0.00001 0.00000 -0.00302 -0.00302 2.04518 A3 2.11464 0.00001 0.00000 0.00279 0.00279 2.11742 A4 2.08817 0.00001 0.00000 0.00010 0.00010 2.08827 A5 2.05106 0.00000 0.00000 0.00045 0.00045 2.05151 A6 2.14396 -0.00001 0.00000 -0.00055 -0.00055 2.14341 A7 2.21856 -0.00001 0.00000 -0.00024 -0.00024 2.21832 A8 2.03641 0.00001 0.00000 0.00002 0.00002 2.03643 A9 2.02821 0.00001 0.00000 0.00022 0.00022 2.02843 A10 1.94808 0.00002 0.00000 0.00115 0.00115 1.94922 A11 1.93785 0.00001 0.00000 0.00027 0.00027 1.93813 A12 1.95031 0.00006 0.00000 -0.00097 -0.00097 1.94934 A13 1.87496 -0.00003 0.00000 -0.00116 -0.00116 1.87380 A14 1.87614 -0.00004 0.00000 -0.00026 -0.00026 1.87588 A15 1.87268 -0.00002 0.00000 0.00094 0.00094 1.87363 A16 1.93499 -0.00002 0.00000 -0.00517 -0.00517 1.92982 A17 1.92709 0.00004 0.00000 0.00171 0.00170 1.92879 A18 1.98664 0.00000 0.00000 0.00346 0.00345 1.99009 A19 1.86985 -0.00001 0.00000 0.00125 0.00125 1.87110 A20 1.87600 0.00000 0.00000 -0.00518 -0.00519 1.87081 A21 1.86406 0.00000 0.00000 0.00401 0.00400 1.86805 D1 -0.01471 0.00014 0.00000 0.01387 0.01387 -0.00085 D2 3.13013 0.00005 0.00000 0.01103 0.01103 3.14116 D3 3.13572 0.00020 0.00000 0.00933 0.00932 -3.13815 D4 -0.00262 0.00011 0.00000 0.00649 0.00648 0.00386 D5 -1.29324 0.00005 0.00000 0.21182 0.21183 -1.08142 D6 0.77628 0.00005 0.00000 0.21120 0.21119 0.98747 D7 2.87244 0.00007 0.00000 0.21999 0.22000 3.09245 D8 1.83986 -0.00001 0.00000 0.21620 0.21620 2.05606 D9 -2.37380 -0.00001 0.00000 0.21557 0.21557 -2.15824 D10 -0.27763 0.00001 0.00000 0.22437 0.22437 -0.05326 D11 3.13762 -0.00006 0.00000 0.00481 0.00481 -3.14076 D12 -0.00721 0.00003 0.00000 0.00763 0.00763 0.00042 D13 -0.00432 0.00002 0.00000 0.00525 0.00525 0.00093 D14 3.13403 0.00011 0.00000 0.00808 0.00808 -3.14107 D15 -2.01841 -0.00001 0.00000 -0.06903 -0.06903 -2.08744 D16 0.07310 -0.00002 0.00000 -0.06955 -0.06955 0.00355 D17 2.16322 -0.00001 0.00000 -0.06882 -0.06882 2.09440 D18 1.12352 -0.00008 0.00000 -0.06947 -0.06947 1.05406 D19 -3.06815 -0.00010 0.00000 -0.06999 -0.06999 -3.13814 D20 -0.97803 -0.00009 0.00000 -0.06926 -0.06926 -1.04729 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.333961 0.001800 NO RMS Displacement 0.093520 0.001200 NO Predicted change in Energy=-4.197993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897410 0.337329 0.118586 2 6 0 1.313053 -0.533701 -0.213559 3 1 0 -0.565751 1.286917 0.518763 4 1 0 1.905048 -1.371449 -0.554692 5 7 0 -0.025748 -0.604100 -0.261011 6 1 0 -0.420535 -1.475123 -0.628943 7 6 0 2.038524 0.658559 0.293275 8 1 0 1.785317 0.872924 1.342531 9 1 0 3.124668 0.510160 0.242269 10 1 0 1.802305 1.558559 -0.294284 11 6 0 -2.365099 0.119870 0.012982 12 1 0 -2.833737 0.153939 1.008389 13 1 0 -2.829795 0.912507 -0.592959 14 1 0 -2.642726 -0.837467 -0.443205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.398992 0.000000 3 H 1.082523 2.716772 0.000000 4 H 3.350671 1.081042 3.784715 0.000000 5 N 1.337975 1.341490 2.115560 2.098343 0.000000 6 H 2.017720 2.015973 2.994526 2.329076 1.024652 7 C 2.958616 1.484814 2.688480 2.204041 2.482490 8 H 2.996986 2.150126 2.525372 2.941259 2.834237 9 H 4.027689 2.139947 3.781401 2.379722 3.379347 10 H 2.991709 2.150217 2.518437 2.943351 2.831956 11 C 1.487466 3.742630 2.203513 4.558557 2.464096 12 H 2.138865 4.377428 2.582079 5.217865 3.173453 13 H 2.138046 4.404391 2.549903 5.257058 3.205147 14 H 2.177587 3.974066 3.122854 4.580373 2.633673 6 7 8 9 10 6 H 0.000000 7 C 3.383793 0.000000 8 H 3.777012 1.100457 0.000000 9 H 4.155577 1.097421 1.770886 0.000000 10 H 3.775744 1.100465 1.774696 1.770783 0.000000 11 C 2.595650 4.445295 4.422753 5.508398 4.419446 12 H 3.340396 4.950248 4.686603 6.018008 5.016254 13 H 3.392140 4.954839 5.004693 6.026203 4.686464 14 H 2.319318 4.969366 5.071672 5.962282 5.051873 11 12 13 14 11 C 0.000000 12 H 1.100734 0.000000 13 H 1.100628 1.771935 0.000000 14 H 1.096210 1.768190 1.766305 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875935 -0.370255 -0.002377 2 6 0 -1.297402 0.645501 0.000275 3 1 0 0.505028 -1.387253 -0.002469 4 1 0 -1.854366 1.572022 0.000915 5 7 0 0.043708 0.677396 -0.000628 6 1 0 0.474446 1.607115 -0.000272 7 6 0 -2.072014 -0.621246 0.000565 8 1 0 -1.852501 -1.231836 0.889384 9 1 0 -3.151406 -0.423160 -0.002201 10 1 0 -1.848663 -1.234737 -0.885305 11 6 0 2.351852 -0.185297 0.001176 12 1 0 2.793558 -0.617135 0.912235 13 1 0 2.807277 -0.701440 -0.857641 14 1 0 2.670444 0.862439 -0.048079 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2487767 2.6001637 2.2850506 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6615324236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\ringopenfinalvl915.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.016824 -0.000996 -0.000118 Ang= -1.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236167745325E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003104 0.000043236 0.000106927 2 6 -0.000036987 0.000004629 -0.000002059 3 1 0.000047622 -0.000017203 -0.000025744 4 1 0.000007426 0.000001775 -0.000005513 5 7 -0.000029550 -0.000059808 -0.000055631 6 1 0.000006822 0.000013217 0.000012288 7 6 0.000000700 0.000006773 -0.000005899 8 1 0.000004296 0.000004771 -0.000002067 9 1 0.000005580 -0.000007239 0.000002156 10 1 0.000010545 0.000001441 0.000002324 11 6 -0.000045062 0.000059059 0.000000858 12 1 -0.000038409 0.000005648 -0.000065410 13 1 -0.000037042 -0.000009292 0.000032019 14 1 0.000100954 -0.000047007 0.000005750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106927 RMS 0.000035354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186587 RMS 0.000046838 Search for a local minimum. Step number 2 out of a maximum of 64 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= -3.72D-05 DEPred=-4.20D-05 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 5.58D-01 DXNew= 5.0454D-01 1.6731D+00 Trust test= 8.85D-01 RLast= 5.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00007 0.00065 0.01190 0.01401 0.01459 Eigenvalues --- 0.01607 0.02941 0.04540 0.04616 0.04663 Eigenvalues --- 0.04729 0.10530 0.10548 0.11116 0.11296 Eigenvalues --- 0.12082 0.12256 0.12597 0.12992 0.14437 Eigenvalues --- 0.15216 0.16033 0.20537 0.25906 0.25937 Eigenvalues --- 0.26101 0.26121 0.27716 0.28015 0.28336 Eigenvalues --- 0.28490 0.29707 0.44172 0.44535 0.63858 Eigenvalues --- 0.74979 Eigenvalue 1 is 7.43D-05 Eigenvector: D10 D8 D9 D7 D5 1 -0.42472 -0.41027 -0.40953 -0.40860 -0.39415 D6 D15 D16 D17 D18 1 -0.39341 -0.03044 -0.03039 -0.03012 -0.02949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.40003112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08531 -0.08531 Iteration 1 RMS(Cart)= 0.01886917 RMS(Int)= 0.00030581 Iteration 2 RMS(Cart)= 0.00032017 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04567 -0.00001 0.00004 -0.00013 -0.00009 2.04558 R2 2.52841 0.00002 -0.00004 0.00012 0.00008 2.52849 R3 2.81090 0.00002 -0.00003 0.00009 0.00006 2.81096 R4 2.04287 0.00000 -0.00001 0.00006 0.00005 2.04292 R5 2.53505 -0.00001 0.00001 -0.00005 -0.00004 2.53501 R6 2.80589 0.00001 0.00000 0.00002 0.00001 2.80590 R7 1.93631 -0.00002 0.00001 -0.00002 -0.00001 1.93630 R8 2.07956 0.00000 -0.00008 0.00007 0.00000 2.07956 R9 2.07383 0.00001 -0.00011 0.00016 0.00006 2.07388 R10 2.07958 0.00000 -0.00009 0.00007 -0.00002 2.07956 R11 2.08009 -0.00004 0.00001 -0.00019 -0.00018 2.07991 R12 2.07989 -0.00001 0.00002 -0.00003 0.00000 2.07988 R13 2.07154 0.00001 -0.00007 0.00019 0.00011 2.07165 A1 2.12058 0.00003 0.00002 -0.00007 -0.00005 2.12052 A2 2.04518 0.00014 -0.00026 0.00085 0.00059 2.04577 A3 2.11742 -0.00016 0.00024 -0.00076 -0.00053 2.11690 A4 2.08827 -0.00002 0.00001 -0.00005 -0.00004 2.08823 A5 2.05151 -0.00003 0.00004 -0.00024 -0.00020 2.05130 A6 2.14341 0.00005 -0.00005 0.00029 0.00025 2.14365 A7 2.21832 0.00003 -0.00002 0.00011 0.00009 2.21841 A8 2.03643 -0.00002 0.00000 -0.00004 -0.00004 2.03640 A9 2.02843 -0.00001 0.00002 -0.00007 -0.00005 2.02838 A10 1.94922 0.00001 0.00010 0.00004 0.00014 1.94936 A11 1.93813 -0.00001 0.00002 -0.00014 -0.00012 1.93801 A12 1.94934 0.00001 -0.00008 0.00012 0.00004 1.94938 A13 1.87380 0.00000 -0.00010 0.00000 -0.00010 1.87370 A14 1.87588 -0.00001 -0.00002 0.00002 0.00000 1.87588 A15 1.87363 0.00000 0.00008 -0.00004 0.00004 1.87367 A16 1.92982 0.00010 -0.00044 0.00036 -0.00008 1.92974 A17 1.92879 0.00008 0.00014 0.00076 0.00091 1.92970 A18 1.99009 -0.00019 0.00029 -0.00110 -0.00080 1.98928 A19 1.87110 -0.00006 0.00011 -0.00042 -0.00031 1.87079 A20 1.87081 0.00002 -0.00044 -0.00063 -0.00108 1.86974 A21 1.86805 0.00005 0.00034 0.00103 0.00137 1.86942 D1 -0.00085 0.00000 0.00118 -0.00059 0.00060 -0.00025 D2 3.14116 0.00000 0.00094 -0.00066 0.00028 3.14144 D3 -3.13815 -0.00003 0.00080 -0.00386 -0.00306 -3.14121 D4 0.00386 -0.00002 0.00055 -0.00393 -0.00338 0.00048 D5 -1.08142 -0.00003 0.01807 0.02653 0.04460 -1.03681 D6 0.98747 0.00001 0.01802 0.02672 0.04474 1.03221 D7 3.09245 0.00000 0.01877 0.02786 0.04663 3.13907 D8 2.05606 0.00000 0.01844 0.02967 0.04811 2.10417 D9 -2.15824 0.00003 0.01839 0.02986 0.04825 -2.10999 D10 -0.05326 0.00003 0.01914 0.03099 0.05013 -0.00313 D11 -3.14076 0.00000 0.00041 -0.00107 -0.00067 -3.14143 D12 0.00042 0.00000 0.00065 -0.00100 -0.00035 0.00007 D13 0.00093 0.00000 0.00045 -0.00124 -0.00079 0.00014 D14 -3.14107 0.00000 0.00069 -0.00116 -0.00047 -3.14155 D15 -2.08744 0.00000 -0.00589 0.00313 -0.00276 -2.09020 D16 0.00355 -0.00001 -0.00593 0.00306 -0.00288 0.00067 D17 2.09440 -0.00001 -0.00587 0.00299 -0.00288 2.09152 D18 1.05406 0.00000 -0.00593 0.00328 -0.00264 1.05141 D19 -3.13814 0.00000 -0.00597 0.00321 -0.00276 -3.14090 D20 -1.04729 -0.00001 -0.00591 0.00315 -0.00276 -1.05005 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.068181 0.001800 NO RMS Displacement 0.018868 0.001200 NO Predicted change in Energy=-1.253954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897659 0.335732 0.123895 2 6 0 1.312877 -0.530556 -0.220470 3 1 0 -0.565962 1.281712 0.532369 4 1 0 1.904782 -1.364813 -0.570284 5 7 0 -0.025937 -0.601315 -0.266405 6 1 0 -0.420755 -1.469034 -0.642011 7 6 0 2.038797 0.657315 0.295952 8 1 0 1.785371 0.863744 1.346743 9 1 0 3.124890 0.508549 0.244286 10 1 0 1.803431 1.561993 -0.284706 11 6 0 -2.365236 0.119100 0.014632 12 1 0 -2.841286 0.190019 1.004457 13 1 0 -2.823505 0.890568 -0.622711 14 1 0 -2.641693 -0.854089 -0.407605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399065 0.000000 3 H 1.082475 2.716821 0.000000 4 H 3.350733 1.081067 3.784774 0.000000 5 N 1.338018 1.341469 2.115528 2.098320 0.000000 6 H 2.017729 2.015916 2.994471 2.328976 1.024645 7 C 2.959019 1.484819 2.688965 2.203934 2.482644 8 H 2.995464 2.150228 2.523226 2.942060 2.833634 9 H 4.028059 2.139890 3.781952 2.379427 3.379395 10 H 2.994421 2.150240 2.521942 2.942451 2.833165 11 C 1.487498 3.742438 2.203885 4.558199 2.463798 12 H 2.138762 4.390528 2.567442 5.236646 3.188650 13 H 2.138725 4.392157 2.565873 5.238911 3.190463 14 H 2.177113 3.972193 3.123117 4.577962 2.631732 6 7 8 9 10 6 H 0.000000 7 C 3.383863 0.000000 8 H 3.776769 1.100455 0.000000 9 H 4.155473 1.097451 1.770843 0.000000 10 H 3.776479 1.100456 1.774684 1.770828 0.000000 11 C 2.595064 4.445708 4.422280 5.508711 4.421462 12 H 3.364860 4.953337 4.687965 6.022837 5.011751 13 H 3.367685 4.953819 5.012106 6.023373 4.687600 14 H 2.316391 4.968533 5.062370 5.961143 5.060799 11 12 13 14 11 C 0.000000 12 H 1.100639 0.000000 13 H 1.100627 1.771655 0.000000 14 H 1.096271 1.767461 1.767245 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876021 -0.370723 -0.000281 2 6 0 -1.297192 0.645476 0.000036 3 1 0 0.504943 -1.387607 -0.000190 4 1 0 -1.853923 1.572167 0.000069 5 7 0 0.043905 0.677073 -0.000053 6 1 0 0.474796 1.606713 -0.000019 7 6 0 -2.072402 -0.620911 0.000058 8 1 0 -1.851817 -1.232790 0.887722 9 1 0 -3.151710 -0.422180 -0.000577 10 1 0 -1.850910 -1.233396 -0.886963 11 6 0 2.351900 -0.185168 0.000133 12 1 0 2.800673 -0.657148 0.887401 13 1 0 2.801680 -0.661558 -0.884248 14 1 0 2.668971 0.864245 -0.002506 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2536238 2.5998472 2.2848989 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6608598536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\ringopenfinalvl915.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003033 -0.000116 0.000032 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236154828612E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004828 0.000027408 0.000040476 2 6 -0.000009366 0.000000268 -0.000002220 3 1 0.000020893 -0.000007463 -0.000012041 4 1 0.000000328 -0.000001309 0.000000522 5 7 -0.000015632 -0.000023015 -0.000018895 6 1 0.000003551 0.000005928 0.000003165 7 6 0.000002273 0.000001880 -0.000000568 8 1 -0.000000059 -0.000000227 -0.000003425 9 1 -0.000003661 0.000000686 0.000001036 10 1 0.000001508 -0.000002057 0.000001836 11 6 -0.000016539 0.000019891 -0.000003533 12 1 -0.000013194 0.000000097 -0.000024259 13 1 -0.000013600 -0.000005233 0.000016554 14 1 0.000038670 -0.000016855 0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040476 RMS 0.000013880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071142 RMS 0.000018289 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.29D-06 DEPred=-1.25D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 8.4853D-01 3.4722D-01 Trust test= 1.03D+00 RLast= 1.16D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00010 0.00063 0.01183 0.01372 0.01460 Eigenvalues --- 0.01593 0.02939 0.04531 0.04616 0.04663 Eigenvalues --- 0.04729 0.09495 0.10536 0.10908 0.11180 Eigenvalues --- 0.11892 0.12142 0.12257 0.12606 0.14206 Eigenvalues --- 0.14821 0.15924 0.20507 0.25906 0.25932 Eigenvalues --- 0.26093 0.26121 0.27714 0.28015 0.28287 Eigenvalues --- 0.28488 0.29675 0.44164 0.44538 0.63859 Eigenvalues --- 0.74988 Eigenvalue 1 is 1.00D-04 Eigenvector: D10 D8 D9 D7 D5 1 0.42503 0.41024 0.40964 0.40851 0.39372 D6 D16 D15 D17 D19 1 0.39312 0.03164 0.03158 0.03145 0.03025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.03263653D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20345 -0.22420 0.02075 Iteration 1 RMS(Cart)= 0.00157158 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04558 0.00000 -0.00003 -0.00009 -0.00012 2.04546 R2 2.52849 0.00000 0.00003 0.00007 0.00010 2.52858 R3 2.81096 0.00001 0.00002 0.00004 0.00006 2.81102 R4 2.04292 0.00000 0.00001 0.00000 0.00001 2.04293 R5 2.53501 -0.00001 -0.00001 -0.00001 -0.00003 2.53498 R6 2.80590 0.00000 0.00000 0.00000 0.00000 2.80590 R7 1.93630 -0.00001 -0.00001 -0.00003 -0.00003 1.93627 R8 2.07956 0.00000 0.00002 -0.00004 -0.00002 2.07954 R9 2.07388 0.00000 0.00004 -0.00007 -0.00003 2.07385 R10 2.07956 0.00000 0.00002 -0.00004 -0.00003 2.07953 R11 2.07991 -0.00002 -0.00004 -0.00009 -0.00013 2.07978 R12 2.07988 -0.00001 -0.00001 -0.00009 -0.00009 2.07979 R13 2.07165 0.00000 0.00004 0.00006 0.00011 2.07176 A1 2.12052 0.00001 -0.00002 -0.00003 -0.00004 2.12048 A2 2.04577 0.00006 0.00018 0.00052 0.00070 2.04647 A3 2.11690 -0.00007 -0.00017 -0.00049 -0.00066 2.11624 A4 2.08823 0.00000 -0.00001 0.00002 0.00001 2.08824 A5 2.05130 0.00000 -0.00005 0.00004 -0.00001 2.05129 A6 2.14365 0.00000 0.00006 -0.00006 0.00000 2.14365 A7 2.21841 0.00000 0.00002 -0.00002 0.00000 2.21841 A8 2.03640 0.00000 -0.00001 0.00002 0.00001 2.03641 A9 2.02838 0.00000 -0.00002 0.00000 -0.00002 2.02836 A10 1.94936 0.00000 0.00000 0.00003 0.00004 1.94940 A11 1.93801 0.00000 -0.00003 0.00004 0.00001 1.93802 A12 1.94938 0.00000 0.00003 -0.00006 -0.00003 1.94935 A13 1.87370 0.00000 0.00000 -0.00004 -0.00004 1.87366 A14 1.87588 0.00000 0.00000 -0.00002 -0.00002 1.87586 A15 1.87367 0.00000 -0.00001 0.00005 0.00003 1.87371 A16 1.92974 0.00004 0.00009 0.00038 0.00047 1.93021 A17 1.92970 0.00003 0.00015 0.00021 0.00036 1.93006 A18 1.98928 -0.00007 -0.00024 -0.00057 -0.00080 1.98848 A19 1.87079 -0.00002 -0.00009 -0.00024 -0.00033 1.87046 A20 1.86974 0.00001 -0.00011 0.00019 0.00008 1.86982 A21 1.86942 0.00002 0.00020 0.00003 0.00022 1.86964 D1 -0.00025 0.00000 -0.00017 0.00060 0.00043 0.00018 D2 3.14144 0.00000 -0.00017 0.00046 0.00029 -3.14146 D3 -3.14121 0.00000 -0.00082 0.00065 -0.00017 -3.14138 D4 0.00048 -0.00001 -0.00082 0.00051 -0.00031 0.00017 D5 -1.03681 -0.00001 0.00468 -0.00763 -0.00295 -1.03976 D6 1.03221 0.00000 0.00472 -0.00755 -0.00283 1.02938 D7 3.13907 0.00000 0.00492 -0.00776 -0.00284 3.13623 D8 2.10417 0.00000 0.00530 -0.00768 -0.00237 2.10180 D9 -2.10999 0.00001 0.00534 -0.00760 -0.00226 -2.11225 D10 -0.00313 0.00001 0.00555 -0.00781 -0.00227 -0.00540 D11 -3.14143 0.00000 -0.00023 0.00022 -0.00001 -3.14144 D12 0.00007 0.00000 -0.00023 0.00036 0.00013 0.00020 D13 0.00014 0.00000 -0.00027 0.00026 -0.00001 0.00013 D14 -3.14155 0.00000 -0.00026 0.00039 0.00013 -3.14142 D15 -2.09020 0.00000 0.00087 -0.00312 -0.00225 -2.09245 D16 0.00067 0.00000 0.00086 -0.00312 -0.00226 -0.00160 D17 2.09152 0.00000 0.00084 -0.00308 -0.00223 2.08929 D18 1.05141 0.00000 0.00090 -0.00315 -0.00225 1.04916 D19 -3.14090 0.00000 0.00089 -0.00316 -0.00227 3.14002 D20 -1.05005 0.00000 0.00088 -0.00311 -0.00223 -1.05228 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005091 0.001800 NO RMS Displacement 0.001572 0.001200 NO Predicted change in Energy=-1.022399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897673 0.336237 0.124277 2 6 0 1.312666 -0.530521 -0.220420 3 1 0 -0.565701 1.282317 0.532131 4 1 0 1.904369 -1.364941 -0.570208 5 7 0 -0.026156 -0.601058 -0.266064 6 1 0 -0.421179 -1.468814 -0.641320 7 6 0 2.038899 0.657317 0.295641 8 1 0 1.784029 0.865362 1.345751 9 1 0 3.124914 0.507457 0.245915 10 1 0 1.805292 1.561450 -0.286548 11 6 0 -2.365180 0.119026 0.014780 12 1 0 -2.841525 0.187325 1.004572 13 1 0 -2.824308 0.891420 -0.620735 14 1 0 -2.640332 -0.853651 -0.409628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399101 0.000000 3 H 1.082412 2.716796 0.000000 4 H 3.350784 1.081073 3.784755 0.000000 5 N 1.338070 1.341456 2.115496 2.098319 0.000000 6 H 2.017769 2.015880 2.994427 2.328953 1.024628 7 C 2.959039 1.484821 2.688958 2.203933 2.482634 8 H 2.993910 2.150248 2.521321 2.942725 2.832861 9 H 4.028067 2.139885 3.781927 2.379424 3.379374 10 H 2.995988 2.150209 2.523838 2.941776 2.833913 11 C 1.487530 3.742163 2.204318 4.557786 2.463418 12 H 2.139078 4.390127 2.569354 5.235739 3.187847 13 H 2.138971 4.392804 2.565775 5.239666 3.191072 14 H 2.176637 3.970694 3.123037 4.576189 2.630272 6 7 8 9 10 6 H 0.000000 7 C 3.383831 0.000000 8 H 3.776211 1.100443 0.000000 9 H 4.155432 1.097434 1.770794 0.000000 10 H 3.776975 1.100442 1.774653 1.770825 0.000000 11 C 2.594386 4.445733 4.420908 5.508669 4.423146 12 H 3.363009 4.953989 4.687417 6.022993 5.014790 13 H 3.368406 4.954324 5.010441 6.024264 4.689757 14 H 2.314465 4.967457 5.060764 5.959901 5.060774 11 12 13 14 11 C 0.000000 12 H 1.100571 0.000000 13 H 1.100578 1.771346 0.000000 14 H 1.096326 1.767504 1.767396 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875974 -0.371212 -0.000159 2 6 0 -1.297020 0.645539 -0.000007 3 1 0 0.504636 -1.387934 -0.000404 4 1 0 -1.853546 1.572361 -0.000053 5 7 0 0.044071 0.676819 -0.000043 6 1 0 0.475159 1.606348 0.000069 7 6 0 -2.072532 -0.620666 0.000064 8 1 0 -1.850455 -1.233607 0.886607 9 1 0 -3.151776 -0.421694 0.001693 10 1 0 -1.852821 -1.232192 -0.888043 11 6 0 2.351806 -0.185030 0.000090 12 1 0 2.801038 -0.654389 0.888432 13 1 0 2.802292 -0.663231 -0.882892 14 1 0 2.667611 0.864814 -0.005039 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2562851 2.5999306 2.2850104 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6622536395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\ringopenfinalvl915.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000022 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236154386730E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002541 -0.000011664 -0.000017878 2 6 0.000003604 -0.000001042 0.000001817 3 1 -0.000009612 0.000003056 0.000007050 4 1 -0.000000270 0.000000213 0.000000539 5 7 0.000007382 0.000011194 0.000008842 6 1 -0.000001955 -0.000002552 -0.000002645 7 6 -0.000002106 -0.000002063 -0.000001165 8 1 -0.000000249 -0.000000098 0.000004701 9 1 0.000005271 -0.000000384 -0.000001592 10 1 -0.000002253 0.000003336 -0.000002328 11 6 0.000008988 -0.000008339 -0.000003204 12 1 0.000006139 0.000000048 0.000013138 13 1 0.000006992 0.000002277 -0.000007938 14 1 -0.000019391 0.000006016 0.000000664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019391 RMS 0.000006711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034980 RMS 0.000008752 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -4.42D-08 DEPred=-1.02D-07 R= 4.32D-01 Trust test= 4.32D-01 RLast= 8.58D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00009 0.00069 0.01184 0.01391 0.01460 Eigenvalues --- 0.01605 0.02936 0.04531 0.04616 0.04663 Eigenvalues --- 0.04730 0.10497 0.10537 0.11091 0.11275 Eigenvalues --- 0.12083 0.12257 0.12604 0.12930 0.14419 Eigenvalues --- 0.15187 0.15954 0.20506 0.25906 0.25939 Eigenvalues --- 0.26105 0.26122 0.27750 0.28014 0.28307 Eigenvalues --- 0.28524 0.29685 0.44163 0.44541 0.63860 Eigenvalues --- 0.74999 Eigenvalue 1 is 9.21D-05 Eigenvector: D10 D9 D8 D7 D6 1 -0.42851 -0.41255 -0.41248 -0.40762 -0.39166 D5 D4 D3 D15 D16 1 -0.39160 0.02139 0.01980 -0.01831 -0.01823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.02890901D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.54420 0.55720 -0.10874 0.00735 Iteration 1 RMS(Cart)= 0.00204089 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04546 0.00000 0.00004 0.00000 0.00004 2.04550 R2 2.52858 0.00000 -0.00003 0.00000 -0.00003 2.52855 R3 2.81102 0.00000 -0.00002 0.00000 -0.00002 2.81101 R4 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R5 2.53498 0.00000 0.00001 0.00000 0.00001 2.53499 R6 2.80590 0.00000 0.00000 0.00000 0.00000 2.80590 R7 1.93627 0.00000 0.00001 0.00000 0.00001 1.93628 R8 2.07954 0.00000 0.00002 0.00000 0.00001 2.07955 R9 2.07385 0.00001 0.00003 -0.00001 0.00002 2.07387 R10 2.07953 0.00000 0.00002 0.00000 0.00002 2.07955 R11 2.07978 0.00001 0.00004 0.00000 0.00004 2.07982 R12 2.07979 0.00000 0.00004 -0.00001 0.00003 2.07982 R13 2.07176 0.00000 -0.00003 0.00000 -0.00003 2.07173 A1 2.12048 0.00000 0.00001 0.00000 0.00001 2.12049 A2 2.04647 -0.00003 -0.00024 0.00002 -0.00021 2.04625 A3 2.11624 0.00003 0.00022 -0.00003 0.00020 2.11644 A4 2.08824 0.00000 -0.00001 0.00001 -0.00001 2.08823 A5 2.05129 0.00000 -0.00002 0.00002 0.00000 2.05129 A6 2.14365 0.00000 0.00003 -0.00002 0.00000 2.14366 A7 2.21841 0.00000 0.00001 -0.00001 0.00000 2.21842 A8 2.03641 0.00000 -0.00001 0.00000 -0.00001 2.03640 A9 2.02836 0.00000 0.00000 0.00000 0.00000 2.02837 A10 1.94940 0.00000 -0.00001 -0.00002 -0.00003 1.94937 A11 1.93802 0.00000 -0.00002 0.00001 0.00000 1.93801 A12 1.94935 0.00000 0.00002 0.00000 0.00002 1.94937 A13 1.87366 0.00000 0.00002 0.00001 0.00003 1.87368 A14 1.87586 0.00000 0.00001 0.00000 0.00001 1.87587 A15 1.87371 0.00000 -0.00002 -0.00001 -0.00002 1.87368 A16 1.93021 -0.00002 -0.00019 -0.00002 -0.00020 1.93001 A17 1.93006 -0.00002 -0.00008 0.00002 -0.00006 1.92999 A18 1.98848 0.00003 0.00026 0.00000 0.00026 1.98874 A19 1.87046 0.00001 0.00011 0.00000 0.00011 1.87057 A20 1.86982 0.00000 -0.00011 -0.00001 -0.00012 1.86969 A21 1.86964 -0.00001 0.00001 0.00002 0.00002 1.86967 D1 0.00018 0.00000 -0.00024 0.00005 -0.00019 -0.00001 D2 -3.14146 0.00000 -0.00018 0.00005 -0.00014 3.14159 D3 -3.14138 0.00000 -0.00030 0.00010 -0.00020 -3.14158 D4 0.00017 0.00000 -0.00025 0.00010 -0.00015 0.00002 D5 -1.03976 0.00001 0.00431 0.00030 0.00461 -1.03515 D6 1.02938 0.00000 0.00428 0.00029 0.00457 1.03395 D7 3.13623 0.00000 0.00441 0.00033 0.00473 3.14097 D8 2.10180 0.00000 0.00437 0.00025 0.00462 2.10642 D9 -2.11225 0.00000 0.00434 0.00025 0.00458 -2.10766 D10 -0.00540 0.00000 0.00447 0.00028 0.00475 -0.00065 D11 -3.14144 0.00000 -0.00010 -0.00005 -0.00015 -3.14159 D12 0.00020 0.00000 -0.00015 -0.00004 -0.00019 0.00001 D13 0.00013 0.00000 -0.00011 -0.00001 -0.00012 0.00000 D14 -3.14142 0.00000 -0.00017 0.00000 -0.00017 -3.14159 D15 -2.09245 0.00000 0.00125 0.00033 0.00158 -2.09087 D16 -0.00160 0.00000 0.00125 0.00034 0.00159 0.00000 D17 2.08929 0.00000 0.00123 0.00034 0.00158 2.09086 D18 1.04916 0.00000 0.00127 0.00029 0.00156 1.05072 D19 3.14002 0.00000 0.00127 0.00030 0.00157 3.14159 D20 -1.05228 0.00000 0.00125 0.00030 0.00155 -1.05073 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007408 0.001800 NO RMS Displacement 0.002041 0.001200 NO Predicted change in Energy=-3.141402D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897677 0.335933 0.124516 2 6 0 1.312734 -0.530354 -0.220842 3 1 0 -0.565802 1.281687 0.533253 4 1 0 1.904501 -1.364511 -0.571139 5 7 0 -0.026086 -0.600975 -0.266533 6 1 0 -0.421040 -1.468467 -0.642488 7 6 0 2.038871 0.657215 0.295974 8 1 0 1.785159 0.863608 1.346699 9 1 0 3.124926 0.508099 0.244674 10 1 0 1.803996 1.562035 -0.284651 11 6 0 -2.365200 0.119042 0.014736 12 1 0 -2.842049 0.191245 1.004033 13 1 0 -2.823431 0.889388 -0.623933 14 1 0 -2.640788 -0.855020 -0.406156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399092 0.000000 3 H 1.082432 2.716808 0.000000 4 H 3.350769 1.081072 3.784765 0.000000 5 N 1.338054 1.341459 2.115507 2.098318 0.000000 6 H 2.017756 2.015890 2.994441 2.328957 1.024634 7 C 2.959043 1.484821 2.688975 2.203932 2.482640 8 H 2.994960 2.150232 2.522598 2.942254 2.833396 9 H 4.028078 2.139890 3.781956 2.379423 3.379387 10 H 2.994959 2.150232 2.522599 2.942252 2.833397 11 C 1.487520 3.742246 2.204186 4.557908 2.463532 12 H 2.138941 4.391269 2.567489 5.237489 3.189295 13 H 2.138928 4.391583 2.567074 5.237957 3.189679 14 H 2.176791 3.971157 3.123072 4.576730 2.630723 6 7 8 9 10 6 H 0.000000 7 C 3.383843 0.000000 8 H 3.776607 1.100450 0.000000 9 H 4.155448 1.097444 1.770825 0.000000 10 H 3.776609 1.100450 1.774670 1.770825 0.000000 11 C 2.594588 4.445735 4.421989 5.508695 4.421997 12 H 3.365556 4.953974 4.688342 6.023439 5.012535 13 H 3.366200 4.953999 5.012300 6.023521 4.688352 14 H 2.315049 4.967801 5.061146 5.960297 5.060932 11 12 13 14 11 C 0.000000 12 H 1.100594 0.000000 13 H 1.100594 1.771446 0.000000 14 H 1.096311 1.767430 1.767412 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875991 -0.371065 -0.000010 2 6 0 -1.297071 0.645519 0.000001 3 1 0 0.504735 -1.387838 -0.000009 4 1 0 -1.853655 1.572303 0.000002 5 7 0 0.044022 0.676892 -0.000002 6 1 0 0.475051 1.606455 0.000001 7 6 0 -2.072500 -0.620736 0.000002 8 1 0 -1.851561 -1.232959 0.887335 9 1 0 -3.151767 -0.421828 0.000007 10 1 0 -1.851568 -1.232955 -0.887335 11 6 0 2.351837 -0.185070 0.000005 12 1 0 2.801447 -0.658444 0.886049 13 1 0 2.801582 -0.659517 -0.885397 14 1 0 2.668036 0.864652 -0.000625 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2555367 2.5998959 2.2849711 Standard basis: VSTO-6G (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6617621265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\ringopenfinalvl915.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 0.000009 -0.000005 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236154085165E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000153 -0.000000255 -0.000000582 2 6 0.000000448 -0.000000074 -0.000000027 3 1 -0.000000288 0.000000035 0.000000250 4 1 -0.000000121 -0.000000035 0.000000004 5 7 0.000000253 0.000000485 0.000000250 6 1 -0.000000082 -0.000000075 -0.000000114 7 6 -0.000000012 -0.000000090 0.000000053 8 1 -0.000000132 -0.000000050 -0.000000014 9 1 -0.000000172 0.000000110 0.000000040 10 1 -0.000000151 -0.000000072 -0.000000051 11 6 0.000000264 -0.000000202 -0.000000120 12 1 0.000000194 0.000000010 0.000000386 13 1 0.000000222 -0.000000001 -0.000000239 14 1 -0.000000577 0.000000214 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000582 RMS 0.000000224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001070 RMS 0.000000347 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.02D-08 DEPred=-3.14D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00011 0.00070 0.01185 0.01391 0.01462 Eigenvalues --- 0.01604 0.02939 0.04531 0.04616 0.04663 Eigenvalues --- 0.04730 0.10479 0.10537 0.11083 0.11267 Eigenvalues --- 0.12082 0.12257 0.12599 0.12907 0.14410 Eigenvalues --- 0.15143 0.15947 0.20512 0.25906 0.25938 Eigenvalues --- 0.26105 0.26122 0.27760 0.28015 0.28305 Eigenvalues --- 0.28533 0.29684 0.44165 0.44548 0.63862 Eigenvalues --- 0.74999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.58736125D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.09993 -0.07606 -0.02409 0.00163 -0.00141 Iteration 1 RMS(Cart)= 0.00028759 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R2 2.52855 0.00000 0.00000 0.00000 0.00000 2.52855 R3 2.81101 0.00000 0.00000 0.00000 0.00000 2.81100 R4 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R5 2.53499 0.00000 0.00000 0.00000 0.00000 2.53499 R6 2.80590 0.00000 0.00000 0.00000 0.00000 2.80590 R7 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 R8 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R9 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R10 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R11 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R12 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R13 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A1 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A2 2.04625 0.00000 -0.00001 0.00000 -0.00001 2.04624 A3 2.11644 0.00000 0.00001 0.00000 0.00001 2.11645 A4 2.08823 0.00000 0.00000 0.00000 0.00000 2.08824 A5 2.05129 0.00000 0.00000 0.00000 0.00000 2.05130 A6 2.14366 0.00000 0.00000 -0.00001 -0.00001 2.14365 A7 2.21842 0.00000 0.00000 0.00000 0.00000 2.21841 A8 2.03640 0.00000 0.00000 0.00000 0.00000 2.03640 A9 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A10 1.94937 0.00000 0.00000 0.00000 0.00000 1.94937 A11 1.93801 0.00000 0.00000 0.00000 0.00000 1.93802 A12 1.94937 0.00000 0.00000 0.00000 0.00000 1.94937 A13 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A14 1.87587 0.00000 0.00000 0.00000 0.00000 1.87587 A15 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A16 1.93001 0.00000 -0.00002 0.00000 -0.00002 1.92999 A17 1.92999 0.00000 0.00000 0.00000 0.00000 1.93000 A18 1.98874 0.00000 0.00001 0.00000 0.00001 1.98875 A19 1.87057 0.00000 0.00000 0.00000 0.00000 1.87058 A20 1.86969 0.00000 -0.00002 0.00000 -0.00002 1.86968 A21 1.86967 0.00000 0.00001 0.00000 0.00001 1.86968 D1 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D2 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D3 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D4 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D5 -1.03515 0.00000 0.00068 0.00001 0.00069 -1.03447 D6 1.03395 0.00000 0.00068 0.00001 0.00069 1.03464 D7 3.14097 0.00000 0.00071 0.00001 0.00071 -3.14151 D8 2.10642 0.00000 0.00070 0.00001 0.00071 2.10713 D9 -2.10766 0.00000 0.00070 0.00001 0.00071 -2.10696 D10 -0.00065 0.00000 0.00073 0.00001 0.00074 0.00009 D11 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D12 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -2.09087 0.00000 0.00001 -0.00001 0.00000 -2.09087 D16 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D17 2.09086 0.00000 0.00001 -0.00001 0.00000 2.09087 D18 1.05072 0.00000 0.00000 -0.00001 0.00000 1.05072 D19 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D20 -1.05073 0.00000 0.00000 0.00000 0.00000 -1.05073 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-1.522066D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0824 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3381 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4875 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3415 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4848 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0246 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1004 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0974 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1004 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1006 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0963 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.4954 -DE/DX = 0.0 ! ! A2 A(3,1,11) 117.2416 -DE/DX = 0.0 ! ! A3 A(5,1,11) 121.263 -DE/DX = 0.0 ! ! A4 A(4,2,5) 119.647 -DE/DX = 0.0 ! ! A5 A(4,2,7) 117.5304 -DE/DX = 0.0 ! ! A6 A(5,2,7) 122.8226 -DE/DX = 0.0 ! ! A7 A(1,5,2) 127.1058 -DE/DX = 0.0 ! ! A8 A(1,5,6) 116.6774 -DE/DX = 0.0 ! ! A9 A(2,5,6) 116.2168 -DE/DX = 0.0 ! ! A10 A(2,7,8) 111.6907 -DE/DX = 0.0 ! ! A11 A(2,7,9) 111.0401 -DE/DX = 0.0 ! ! A12 A(2,7,10) 111.6907 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.3541 -DE/DX = 0.0 ! ! A14 A(8,7,10) 107.4794 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.3541 -DE/DX = 0.0 ! ! A16 A(1,11,12) 110.5814 -DE/DX = 0.0 ! ! A17 A(1,11,13) 110.5804 -DE/DX = 0.0 ! ! A18 A(1,11,14) 113.9463 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.1758 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1256 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.1241 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -0.0004 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) -180.0003 -DE/DX = 0.0 ! ! D3 D(11,1,5,2) 180.0008 -DE/DX = 0.0 ! ! D4 D(11,1,5,6) 0.0009 -DE/DX = 0.0 ! ! D5 D(3,1,11,12) -59.3099 -DE/DX = 0.0 ! ! D6 D(3,1,11,13) 59.2409 -DE/DX = 0.0 ! ! D7 D(3,1,11,14) -180.0359 -DE/DX = 0.0 ! ! D8 D(5,1,11,12) 120.6889 -DE/DX = 0.0 ! ! D9 D(5,1,11,13) -120.7602 -DE/DX = 0.0 ! ! D10 D(5,1,11,14) -0.0371 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) 180.0004 -DE/DX = 0.0 ! ! D12 D(4,2,5,6) 0.0003 -DE/DX = 0.0 ! ! D13 D(7,2,5,1) 0.0003 -DE/DX = 0.0 ! ! D14 D(7,2,5,6) 180.0002 -DE/DX = 0.0 ! ! D15 D(4,2,7,8) -119.7981 -DE/DX = 0.0 ! ! D16 D(4,2,7,9) -0.0002 -DE/DX = 0.0 ! ! D17 D(4,2,7,10) 119.7976 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 60.202 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 179.9999 -DE/DX = 0.0 ! ! D20 D(5,2,7,10) -60.2022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897677 0.335933 0.124516 2 6 0 1.312734 -0.530354 -0.220842 3 1 0 -0.565802 1.281687 0.533253 4 1 0 1.904501 -1.364511 -0.571139 5 7 0 -0.026086 -0.600975 -0.266533 6 1 0 -0.421040 -1.468467 -0.642488 7 6 0 2.038871 0.657215 0.295974 8 1 0 1.785159 0.863608 1.346699 9 1 0 3.124926 0.508099 0.244674 10 1 0 1.803996 1.562035 -0.284651 11 6 0 -2.365200 0.119042 0.014736 12 1 0 -2.842049 0.191245 1.004033 13 1 0 -2.823431 0.889388 -0.623933 14 1 0 -2.640788 -0.855020 -0.406156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399092 0.000000 3 H 1.082432 2.716808 0.000000 4 H 3.350769 1.081072 3.784765 0.000000 5 N 1.338054 1.341459 2.115507 2.098318 0.000000 6 H 2.017756 2.015890 2.994441 2.328957 1.024634 7 C 2.959043 1.484821 2.688975 2.203932 2.482640 8 H 2.994960 2.150232 2.522598 2.942254 2.833396 9 H 4.028078 2.139890 3.781956 2.379423 3.379387 10 H 2.994959 2.150232 2.522599 2.942252 2.833397 11 C 1.487520 3.742246 2.204186 4.557908 2.463532 12 H 2.138941 4.391269 2.567489 5.237489 3.189295 13 H 2.138928 4.391583 2.567074 5.237957 3.189679 14 H 2.176791 3.971157 3.123072 4.576730 2.630723 6 7 8 9 10 6 H 0.000000 7 C 3.383843 0.000000 8 H 3.776607 1.100450 0.000000 9 H 4.155448 1.097444 1.770825 0.000000 10 H 3.776609 1.100450 1.774670 1.770825 0.000000 11 C 2.594588 4.445735 4.421989 5.508695 4.421997 12 H 3.365556 4.953974 4.688342 6.023439 5.012535 13 H 3.366200 4.953999 5.012300 6.023521 4.688352 14 H 2.315049 4.967801 5.061146 5.960297 5.060932 11 12 13 14 11 C 0.000000 12 H 1.100594 0.000000 13 H 1.100594 1.771446 0.000000 14 H 1.096311 1.767430 1.767412 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875991 -0.371065 -0.000010 2 6 0 -1.297071 0.645519 0.000001 3 1 0 0.504735 -1.387838 -0.000009 4 1 0 -1.853655 1.572303 0.000002 5 7 0 0.044022 0.676892 -0.000002 6 1 0 0.475051 1.606455 0.000001 7 6 0 -2.072500 -0.620736 0.000002 8 1 0 -1.851561 -1.232959 0.887335 9 1 0 -3.151767 -0.421828 0.000007 10 1 0 -1.851568 -1.232955 -0.887335 11 6 0 2.351837 -0.185070 0.000005 12 1 0 2.801447 -0.658444 0.886049 13 1 0 2.801582 -0.659517 -0.885397 14 1 0 2.668036 0.864652 -0.000625 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2555367 2.5998959 2.2849711 ********************************************************************** 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 -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 Alpha occ. eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 Alpha occ. eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 Alpha virt. eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 Alpha virt. eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 Alpha virt. eigenvalues -- 0.24524 0.24640 0.25330 0.26231 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 1 1 C 1S 0.31304 0.35500 0.18834 -0.35153 -0.24074 2 1PX -0.12873 0.17027 0.12168 0.24408 0.11178 3 1PY 0.16975 0.05705 -0.08461 -0.06953 0.24647 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.30620 -0.36898 0.19348 0.31894 -0.29002 6 1PX 0.21117 0.00369 -0.19708 0.06677 -0.14502 7 1PY -0.00740 0.04883 -0.17990 0.21056 0.01873 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.09189 0.10515 0.12065 -0.17237 -0.25512 10 4 H 1S 0.08839 -0.15041 0.07285 0.22193 -0.08962 11 5 N 1S 0.76858 -0.02227 -0.21584 -0.01534 0.11298 12 1PX -0.01121 0.29738 -0.02118 -0.32723 0.38815 13 1PY -0.03278 -0.06050 -0.13896 0.37456 0.39991 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.27506 0.03606 -0.13488 0.12337 0.37513 16 7 C 1S 0.09150 -0.33988 0.56111 -0.13950 0.25707 17 1PX 0.05443 -0.03531 0.00272 0.01890 -0.17870 18 1PY 0.03550 -0.06309 0.01959 0.10627 -0.15304 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.04175 -0.13963 0.25097 -0.09610 0.14259 21 9 H 1S 0.02322 -0.14528 0.25757 -0.06117 0.20471 22 10 H 1S 0.04175 -0.13963 0.25097 -0.09610 0.14259 23 11 C 1S 0.09504 0.50052 0.37117 0.34506 -0.01011 24 1PX -0.06263 -0.07351 -0.01206 0.18168 0.03624 25 1PY 0.02026 0.00235 -0.02545 0.00827 0.11595 26 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 27 12 H 1S 0.02958 0.21128 0.17244 0.19486 -0.02868 28 13 H 1S 0.02956 0.21128 0.17245 0.19487 -0.02874 29 14 H 1S 0.05135 0.22262 0.15473 0.19569 0.07474 6 7 8 9 10 O O O O O Eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 1 1 C 1S -0.27674 -0.11700 -0.00001 -0.00001 0.05927 2 1PX -0.16761 -0.15154 0.00001 0.00000 0.34259 3 1PY 0.08885 0.46737 0.00002 0.00003 0.05379 4 1PZ 0.00000 0.00000 0.37426 0.13562 0.00002 5 2 C 1S -0.21711 0.17201 0.00000 -0.00001 0.08463 6 1PX 0.40363 -0.27376 0.00000 0.00000 0.07716 7 1PY -0.27942 -0.08014 0.00000 0.00001 -0.17623 8 1PZ 0.00000 0.00000 0.34580 -0.23001 -0.00001 9 3 H 1S -0.15286 -0.31200 -0.00002 -0.00003 -0.06622 10 4 H 1S -0.39290 0.14151 0.00000 0.00000 -0.08834 11 5 N 1S 0.12602 -0.01357 0.00001 0.00001 -0.09907 12 1PX -0.24849 0.20056 0.00001 0.00001 -0.08993 13 1PY -0.18853 -0.35411 -0.00001 -0.00001 0.11951 14 1PZ 0.00000 -0.00001 0.50484 -0.07691 0.00001 15 6 H 1S -0.16483 -0.17751 0.00000 -0.00001 0.03903 16 7 C 1S 0.06042 -0.05276 0.00000 0.00000 0.02037 17 1PX 0.10664 0.03491 0.00000 -0.00004 0.44155 18 1PY -0.23785 0.31391 0.00001 0.00001 -0.08742 19 1PZ 0.00000 0.00000 0.35484 -0.51299 -0.00004 20 8 H 1S 0.12102 -0.14121 0.19940 -0.29662 0.10782 21 9 H 1S -0.06958 -0.01066 0.00000 0.00003 -0.32049 22 10 H 1S 0.12102 -0.14121 -0.19940 0.29660 0.10787 23 11 C 1S 0.11012 0.04121 0.00001 0.00001 0.01460 24 1PX 0.32826 0.13249 -0.00001 0.00000 -0.41437 25 1PY 0.06762 0.31219 -0.00002 -0.00006 0.37355 26 1PZ 0.00000 0.00000 0.41692 0.53683 0.00004 27 12 H 1S 0.11872 -0.03479 0.23056 0.31277 -0.23426 28 13 H 1S 0.11870 -0.03498 -0.23038 -0.31250 -0.23461 29 14 H 1S 0.15118 0.24001 -0.00018 -0.00027 0.18919 11 12 13 14 15 O O O O O Eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 1 1 C 1S -0.08611 -0.00843 0.00000 0.00875 0.00000 2 1PX 0.01139 0.41407 0.00003 -0.02491 0.00000 3 1PY 0.02729 0.29503 -0.00006 -0.29118 0.00000 4 1PZ -0.00001 -0.00005 0.27466 -0.00006 -0.67663 5 2 C 1S 0.06127 0.00282 -0.00001 -0.03716 0.00000 6 1PX -0.21263 0.20148 0.00003 0.03924 0.00000 7 1PY -0.40356 -0.11504 -0.00012 -0.40828 0.00000 8 1PZ 0.00000 -0.00002 0.24324 -0.00007 0.68467 9 3 H 1S -0.05935 -0.33003 0.00003 0.20268 0.00000 10 4 H 1S -0.13797 -0.15341 -0.00010 -0.31341 0.00000 11 5 N 1S 0.02261 0.06013 0.00001 0.01786 0.00000 12 1PX 0.20521 -0.17989 -0.00004 -0.09017 0.00000 13 1PY 0.11366 -0.10816 0.00003 0.17896 0.00000 14 1PZ -0.00001 -0.00006 0.59552 -0.00016 0.00005 15 6 H 1S 0.16955 -0.16951 0.00003 0.15080 0.00000 16 7 C 1S 0.03139 0.02141 0.00001 0.03062 0.00000 17 1PX 0.44439 -0.26978 -0.00008 -0.20495 0.00000 18 1PY 0.26605 0.14023 0.00015 0.47799 0.00000 19 1PZ 0.00001 0.00006 -0.42047 0.00011 -0.10210 20 8 H 1S -0.02910 -0.09997 -0.26311 -0.21945 -0.11341 21 9 H 1S -0.27484 0.23079 0.00009 0.24116 0.00000 22 10 H 1S -0.02911 -0.10004 0.26297 -0.21958 0.11341 23 11 C 1S -0.00868 0.06386 0.00000 -0.02127 0.00000 24 1PX 0.10133 -0.39389 -0.00002 0.02456 0.00000 25 1PY -0.42429 -0.27809 0.00004 0.24846 0.00001 26 1PZ -0.00002 -0.00003 -0.32838 0.00012 0.11188 27 12 H 1S 0.16142 0.00205 -0.20954 -0.08688 0.11125 28 13 H 1S 0.16176 0.00225 0.20935 -0.08721 -0.11117 29 14 H 1S -0.28978 -0.27566 0.00018 0.19621 -0.00008 16 17 18 19 20 V V V V V Eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 1 1 C 1S 0.00000 -0.23350 0.25355 0.10186 -0.03234 2 1PX 0.00000 0.23344 0.38698 0.43643 0.07798 3 1PY 0.00000 -0.31923 0.17049 -0.08641 -0.23481 4 1PZ -0.54844 0.00000 0.00001 0.00000 -0.00002 5 2 C 1S 0.00000 -0.23084 -0.00579 0.24147 -0.16761 6 1PX 0.00000 -0.41695 0.27023 -0.08295 0.21620 7 1PY 0.00000 0.00723 0.25120 -0.41198 0.12918 8 1PZ -0.54012 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.02740 0.13393 -0.01816 -0.21639 10 4 H 1S 0.00000 0.04605 -0.09650 0.14380 0.15156 11 5 N 1S 0.00000 0.56196 0.00374 0.01312 -0.00650 12 1PX 0.00000 -0.00637 0.17928 0.07847 0.11029 13 1PY 0.00000 0.00272 0.20813 -0.19489 -0.25421 14 1PZ 0.61886 0.00000 0.00000 0.00000 0.00001 15 6 H 1S 0.00000 -0.47303 -0.32721 0.16021 0.16702 16 7 C 1S 0.00000 0.01848 0.11280 -0.15744 0.06755 17 1PX 0.00000 0.00194 0.16788 -0.23226 0.20919 18 1PY 0.00000 0.01244 0.26698 -0.42611 0.17889 19 1PZ 0.02188 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.07768 0.01831 0.03573 -0.08121 0.00410 21 9 H 1S 0.00000 -0.08550 0.05000 -0.02665 0.13508 22 10 H 1S -0.07768 0.01831 0.03573 -0.08121 0.00410 23 11 C 1S 0.00000 0.04257 -0.16676 -0.12324 -0.04967 24 1PX 0.00000 -0.03973 0.49755 0.39076 0.02283 25 1PY 0.00001 0.00396 0.07693 -0.03601 -0.47809 26 1PZ 0.01316 -0.00001 0.00000 0.00003 0.00011 27 12 H 1S 0.07677 -0.05158 -0.04974 -0.10395 -0.20882 28 13 H 1S -0.07671 -0.05166 -0.04972 -0.10401 -0.20916 29 14 H 1S -0.00006 0.04693 -0.08641 0.02778 0.50416 21 22 23 24 25 V V V V V Eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 1 1 C 1S -0.23963 -0.00006 0.09682 0.00000 -0.34243 2 1PX 0.06102 0.00000 0.17428 0.00000 0.07035 3 1PY -0.13529 0.00003 -0.19413 0.00000 -0.09797 4 1PZ 0.00001 -0.08616 0.00000 -0.00845 0.00000 5 2 C 1S -0.11651 0.00002 -0.31031 0.00000 0.18285 6 1PX 0.28869 0.00002 -0.04223 0.00000 0.34957 7 1PY -0.13045 -0.00002 0.11966 0.00000 -0.07354 8 1PZ 0.00000 -0.01481 0.00000 -0.08733 0.00000 9 3 H 1S 0.10206 0.00008 -0.21588 0.00000 0.20754 10 4 H 1S 0.37007 0.00002 0.12432 0.00000 0.08851 11 5 N 1S 0.02522 0.00001 0.01641 0.00000 -0.01978 12 1PX 0.25215 0.00004 -0.22948 0.00000 0.43229 13 1PY -0.10957 0.00002 -0.35868 0.00000 -0.12103 14 1PZ -0.00001 0.02782 0.00000 0.02842 0.00000 15 6 H 1S -0.01822 -0.00005 0.38287 0.00000 -0.05765 16 7 C 1S 0.00892 -0.00001 0.04690 0.00000 -0.07606 17 1PX 0.37896 0.00002 -0.05269 0.00000 -0.36449 18 1PY -0.12685 -0.00003 0.30604 0.00000 0.23510 19 1PZ 0.00000 -0.00776 0.00000 0.65051 0.00000 20 8 H 1S -0.18334 0.00913 0.15331 -0.53300 0.23808 21 9 H 1S 0.42365 0.00004 -0.16709 0.00000 -0.33164 22 10 H 1S -0.18333 -0.00917 0.15332 0.53300 0.23808 23 11 C 1S 0.05953 0.00001 0.05481 0.00000 -0.01224 24 1PX -0.10533 -0.00005 0.16269 0.00000 -0.15702 25 1PY 0.26197 0.00010 0.30297 0.00000 0.02147 26 1PZ -0.00010 0.64606 0.00002 0.00850 -0.00003 27 12 H 1S 0.11278 -0.53584 0.03541 -0.00608 0.06368 28 13 H 1S 0.11288 0.53558 0.03572 0.00607 0.06367 29 14 H 1S -0.25978 0.00027 -0.35011 0.00001 0.01903 26 27 28 29 V V V V Eigenvalues -- 0.24524 0.24640 0.25330 0.26231 1 1 C 1S -0.03672 -0.27650 0.14356 -0.21196 2 1PX -0.05699 0.03097 -0.24445 0.15206 3 1PY 0.37602 0.10287 -0.26687 0.10505 4 1PZ 0.00000 0.00000 0.00000 0.00000 5 2 C 1S -0.37531 0.16121 0.08853 -0.00949 6 1PX 0.06495 -0.12338 0.18059 -0.00609 7 1PY -0.28506 0.17638 -0.02397 0.25081 8 1PZ 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.33315 0.30568 -0.37078 0.29100 10 4 H 1S 0.50214 -0.30247 0.04152 -0.15262 11 5 N 1S -0.03238 0.00011 -0.02239 0.00150 12 1PX -0.24737 0.02756 0.21090 -0.02301 13 1PY 0.16180 -0.18836 0.16015 -0.23523 14 1PZ 0.00000 0.00000 0.00000 0.00000 15 6 H 1S -0.02691 0.14240 -0.16146 0.16366 16 7 C 1S 0.07061 -0.19957 0.27422 0.54406 17 1PX -0.09810 0.11278 -0.12120 -0.03870 18 1PY 0.09033 0.00489 -0.07783 -0.11710 19 1PZ 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00501 0.09249 -0.16349 -0.35160 21 9 H 1S -0.15489 0.21845 -0.23932 -0.31082 22 10 H 1S 0.00501 0.09249 -0.16349 -0.35160 23 11 C 1S 0.17961 0.44978 0.41352 -0.07298 24 1PX 0.07998 0.11073 0.09309 -0.03580 25 1PY -0.14929 -0.07200 0.02224 -0.01094 26 1PZ 0.00000 -0.00001 0.00002 -0.00001 27 12 H 1S -0.18383 -0.32593 -0.24987 0.04256 28 13 H 1S -0.18396 -0.32601 -0.24984 0.04254 29 14 H 1S -0.00111 -0.22041 -0.24454 0.04305 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08474 2 1PX 0.02018 0.94614 3 1PY -0.12181 0.10116 1.01320 4 1PZ -0.00001 0.00000 0.00000 1.38345 5 2 C 1S -0.00329 0.01768 -0.00024 0.00000 1.08440 6 1PX -0.03281 0.05969 -0.06674 0.00000 -0.10716 7 1PY 0.02202 -0.00519 0.01779 0.00000 0.05744 8 1PZ 0.00000 0.00000 0.00000 -0.59647 0.00000 9 3 H 1S 0.59076 -0.28399 -0.72095 0.00000 -0.01298 10 4 H 1S 0.05785 -0.05423 0.06290 0.00000 0.59672 11 5 N 1S 0.25756 -0.29682 0.37812 0.00000 0.25391 12 1PX 0.28537 -0.15288 0.36176 0.00000 -0.47589 13 1PY -0.38494 0.38278 -0.36294 -0.00001 -0.04194 14 1PZ -0.00001 0.00000 -0.00001 0.68408 0.00000 15 6 H 1S -0.00665 0.04449 -0.08151 0.00000 -0.02352 16 7 C 1S -0.02229 0.01324 0.00358 0.00000 0.24664 17 1PX -0.00763 -0.00299 0.00678 0.00000 0.28476 18 1PY -0.00820 0.01488 -0.02802 0.00000 0.42677 19 1PZ 0.00000 0.00000 0.00000 0.03366 0.00000 20 8 H 1S 0.00214 -0.00868 0.00778 0.07777 0.01104 21 9 H 1S 0.00352 0.00295 -0.01893 0.00000 -0.01467 22 10 H 1S 0.00214 -0.00868 0.00778 -0.07777 0.01104 23 11 C 1S 0.24813 0.41684 0.08285 0.00000 0.02816 24 1PX -0.51331 -0.67428 -0.13859 -0.00001 -0.05263 25 1PY -0.04096 -0.09434 0.07954 0.00000 0.00807 26 1PZ -0.00001 -0.00002 -0.00001 0.12591 0.00000 27 12 H 1S -0.00441 0.01494 -0.01223 -0.00824 -0.00706 28 13 H 1S -0.00443 0.01497 -0.01225 0.00823 -0.00707 29 14 H 1S 0.01550 -0.02597 0.00510 0.00001 0.00582 6 7 8 9 10 6 1PX 0.88018 7 1PY -0.02483 1.07567 8 1PZ 0.00000 0.00000 1.40084 9 3 H 1S -0.01163 0.00045 0.00000 0.81495 10 4 H 1S -0.37289 0.67849 0.00000 0.00551 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24 25 21 9 H 1S 0.85652 22 10 H 1S 0.00000 0.85767 23 11 C 1S 0.00000 0.00000 1.07026 24 1PX 0.00000 0.00000 0.00000 1.01364 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15047 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.16472 27 12 H 1S 0.00000 0.85021 28 13 H 1S 0.00000 0.00000 0.85020 29 14 H 1S 0.00000 0.00000 0.00000 0.86945 Gross orbital populations: 1 1 1 C 1S 1.08474 2 1PX 0.94614 3 1PY 1.01320 4 1PZ 1.38345 5 2 C 1S 1.08440 6 1PX 0.88018 7 1PY 1.07567 8 1PZ 1.40084 9 3 H 1S 0.81495 10 4 H 1S 0.83205 11 5 N 1S 1.36226 12 1PX 1.07883 13 1PY 1.11225 14 1PZ 1.23086 15 6 H 1S 0.78303 16 7 C 1S 1.06703 17 1PX 1.11266 18 1PY 1.04402 19 1PZ 1.15259 20 8 H 1S 0.85767 21 9 H 1S 0.85652 22 10 H 1S 0.85767 23 11 C 1S 1.07026 24 1PX 1.01364 25 1PY 1.15047 26 1PZ 1.16472 27 12 H 1S 0.85021 28 13 H 1S 0.85020 29 14 H 1S 0.86945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.427536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.441095 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.814950 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832054 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 4.784198 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.783034 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.376303 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857674 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857674 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.399101 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850208 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.850198 0.000000 14 H 0.000000 0.869450 Mulliken charges: 1 1 C -0.427536 2 C -0.441095 3 H 0.185050 4 H 0.167946 5 N 0.215802 6 H 0.216966 7 C -0.376303 8 H 0.142326 9 H 0.143477 10 H 0.142326 11 C -0.399101 12 H 0.149792 13 H 0.149802 14 H 0.130550 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.242486 2 C -0.273149 5 N 0.432768 7 C 0.051825 11 C 0.031042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9070 Y= 1.2331 Z= 0.0000 Tot= 1.5307 N-N= 1.156617621265D+02 E-N=-1.936126620742D+02 KE=-1.857005251647D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193018 -1.031280 2 O -0.979266 -0.990124 3 O -0.934643 -0.947794 4 O -0.822783 -0.795685 5 O -0.738886 -0.709506 6 O -0.631048 -0.615534 7 O -0.593007 -0.556440 8 O -0.543198 -0.521202 9 O -0.505907 -0.514868 10 O -0.496702 -0.484042 11 O -0.483440 -0.464283 12 O -0.465634 -0.459671 13 O -0.449781 -0.443753 14 O -0.445606 -0.452162 15 O -0.263872 -0.298683 16 V 0.040363 -0.221846 17 V 0.104994 -0.222942 18 V 0.162544 -0.175898 19 V 0.176041 -0.161291 20 V 0.202824 -0.198719 21 V 0.214094 -0.205420 22 V 0.216686 -0.213972 23 V 0.221768 -0.179684 24 V 0.226134 -0.215474 25 V 0.232761 -0.159207 26 V 0.245243 -0.191381 27 V 0.246401 -0.227619 28 V 0.253298 -0.198816 29 V 0.262309 -0.208984 Total kinetic energy from orbitals=-1.857005251647D+01 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RPM6|ZDO|C4H9N1|VL915|27-Feb-2018| 0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-0.8976772117,0.3359333298,0 .1245157782|C,1.3127336391,-0.5303538189,-0.2208416506|H,-0.5658017972 ,1.2816873531,0.5332534337|H,1.9045014318,-1.3645111747,-0.5711386866| N,-0.0260860391,-0.6009747905,-0.2665333441|H,-0.4210400301,-1.4684672 719,-0.6424884065|C,2.0388706082,0.657214715,0.295974103|H,1.785159251 9,0.8636083338,1.3466986859|H,3.1249260499,0.5080986612,0.2446739668|H ,1.8039962697,1.5620345727,-0.2846505957|C,-2.3651997103,0.1190422416, 0.0147360644|H,-2.8420494395,0.1912454748,1.0040325124|H,-2.8234305825 ,0.8893877723,-0.6239333167|H,-2.6407884401,-0.8550203981,-0.406155544 1||Version=EM64W-G09RevD.01|State=1-A|HF=0.0236154|RMSD=5.487e-009|RMS F=2.243e-007|Dipole=-0.3379079,-0.4568536,-0.1994808|PG=C01 [X(C4H9N1) ]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 10:15:00 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\ringopenfinalvl915.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8976772117,0.3359333298,0.1245157782 C,0,1.3127336391,-0.5303538189,-0.2208416506 H,0,-0.5658017972,1.2816873531,0.5332534337 H,0,1.9045014318,-1.3645111747,-0.5711386866 N,0,-0.0260860391,-0.6009747905,-0.2665333441 H,0,-0.4210400301,-1.4684672719,-0.6424884065 C,0,2.0388706082,0.657214715,0.295974103 H,0,1.7851592519,0.8636083338,1.3466986859 H,0,3.1249260499,0.5080986612,0.2446739668 H,0,1.8039962697,1.5620345727,-0.2846505957 C,0,-2.3651997103,0.1190422416,0.0147360644 H,0,-2.8420494395,0.1912454748,1.0040325124 H,0,-2.8234305825,0.8893877723,-0.6239333167 H,0,-2.6407884401,-0.8550203981,-0.4061555441 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0824 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3381 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4875 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0811 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3415 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4848 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0246 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1004 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0974 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1004 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(11,13) 1.1006 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 121.4954 calculate D2E/DX2 analytically ! ! A2 A(3,1,11) 117.2416 calculate D2E/DX2 analytically ! ! A3 A(5,1,11) 121.263 calculate D2E/DX2 analytically ! ! A4 A(4,2,5) 119.647 calculate D2E/DX2 analytically ! ! A5 A(4,2,7) 117.5304 calculate D2E/DX2 analytically ! ! A6 A(5,2,7) 122.8226 calculate D2E/DX2 analytically ! ! A7 A(1,5,2) 127.1058 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 116.6774 calculate D2E/DX2 analytically ! ! A9 A(2,5,6) 116.2168 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 111.6907 calculate D2E/DX2 analytically ! ! A11 A(2,7,9) 111.0401 calculate D2E/DX2 analytically ! ! A12 A(2,7,10) 111.6907 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 107.3541 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 107.4794 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 107.3541 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 110.5814 calculate D2E/DX2 analytically ! ! A17 A(1,11,13) 110.5804 calculate D2E/DX2 analytically ! ! A18 A(1,11,14) 113.9463 calculate D2E/DX2 analytically ! ! A19 A(12,11,13) 107.1758 calculate D2E/DX2 analytically ! ! A20 A(12,11,14) 107.1256 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 107.1241 calculate D2E/DX2 analytically ! ! D1 D(3,1,5,2) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) 179.9997 calculate D2E/DX2 analytically ! ! D3 D(11,1,5,2) -179.9992 calculate D2E/DX2 analytically ! ! D4 D(11,1,5,6) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(3,1,11,12) -59.3099 calculate D2E/DX2 analytically ! ! D6 D(3,1,11,13) 59.2409 calculate D2E/DX2 analytically ! ! D7 D(3,1,11,14) 179.9641 calculate D2E/DX2 analytically ! ! D8 D(5,1,11,12) 120.6889 calculate D2E/DX2 analytically ! ! D9 D(5,1,11,13) -120.7602 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,14) -0.0371 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,1) -179.9996 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,6) 0.0003 calculate D2E/DX2 analytically ! ! D13 D(7,2,5,1) 0.0003 calculate D2E/DX2 analytically ! ! D14 D(7,2,5,6) -179.9998 calculate D2E/DX2 analytically ! ! D15 D(4,2,7,8) -119.7981 calculate D2E/DX2 analytically ! ! D16 D(4,2,7,9) -0.0002 calculate D2E/DX2 analytically ! ! D17 D(4,2,7,10) 119.7976 calculate D2E/DX2 analytically ! ! D18 D(5,2,7,8) 60.202 calculate D2E/DX2 analytically ! ! D19 D(5,2,7,9) 179.9999 calculate D2E/DX2 analytically ! ! D20 D(5,2,7,10) -60.2022 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897677 0.335933 0.124516 2 6 0 1.312734 -0.530354 -0.220842 3 1 0 -0.565802 1.281687 0.533253 4 1 0 1.904501 -1.364511 -0.571139 5 7 0 -0.026086 -0.600975 -0.266533 6 1 0 -0.421040 -1.468467 -0.642488 7 6 0 2.038871 0.657215 0.295974 8 1 0 1.785159 0.863608 1.346699 9 1 0 3.124926 0.508099 0.244674 10 1 0 1.803996 1.562035 -0.284651 11 6 0 -2.365200 0.119042 0.014736 12 1 0 -2.842049 0.191245 1.004033 13 1 0 -2.823431 0.889388 -0.623933 14 1 0 -2.640788 -0.855020 -0.406156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.399092 0.000000 3 H 1.082432 2.716808 0.000000 4 H 3.350769 1.081072 3.784765 0.000000 5 N 1.338054 1.341459 2.115507 2.098318 0.000000 6 H 2.017756 2.015890 2.994441 2.328957 1.024634 7 C 2.959043 1.484821 2.688975 2.203932 2.482640 8 H 2.994960 2.150232 2.522598 2.942254 2.833396 9 H 4.028078 2.139890 3.781956 2.379423 3.379387 10 H 2.994959 2.150232 2.522599 2.942252 2.833397 11 C 1.487520 3.742246 2.204186 4.557908 2.463532 12 H 2.138941 4.391269 2.567489 5.237489 3.189295 13 H 2.138928 4.391583 2.567074 5.237957 3.189679 14 H 2.176791 3.971157 3.123072 4.576730 2.630723 6 7 8 9 10 6 H 0.000000 7 C 3.383843 0.000000 8 H 3.776607 1.100450 0.000000 9 H 4.155448 1.097444 1.770825 0.000000 10 H 3.776609 1.100450 1.774670 1.770825 0.000000 11 C 2.594588 4.445735 4.421989 5.508695 4.421997 12 H 3.365556 4.953974 4.688342 6.023439 5.012535 13 H 3.366200 4.953999 5.012300 6.023521 4.688352 14 H 2.315049 4.967801 5.061146 5.960297 5.060932 11 12 13 14 11 C 0.000000 12 H 1.100594 0.000000 13 H 1.100594 1.771446 0.000000 14 H 1.096311 1.767430 1.767412 0.000000 Stoichiometry C4H9N Framework group C1[X(C4H9N)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875991 -0.371065 -0.000010 2 6 0 -1.297071 0.645519 0.000001 3 1 0 0.504735 -1.387838 -0.000009 4 1 0 -1.853655 1.572303 0.000002 5 7 0 0.044022 0.676892 -0.000002 6 1 0 0.475051 1.606455 0.000001 7 6 0 -2.072500 -0.620736 0.000002 8 1 0 -1.851561 -1.232959 0.887335 9 1 0 -3.151767 -0.421828 0.000007 10 1 0 -1.851568 -1.232955 -0.887335 11 6 0 2.351837 -0.185070 0.000005 12 1 0 2.801447 -0.658444 0.886049 13 1 0 2.801582 -0.659517 -0.885397 14 1 0 2.668036 0.864652 -0.000625 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2555367 2.5998959 2.2849711 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.655383377656 -0.701211708347 -0.000019696220 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.451108305146 1.219854261489 0.000002599214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.953811821745 -2.622634517740 -0.000017614215 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.502901084689 2.971222657143 0.000003438183 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom N5 Shell 5 SP 6 bf 11 - 14 0.083189118744 1.279140479404 -0.000003590880 0.1547196230D+02 -0.9737395526D-02 -0.8104943356D-02 0.4455137425D+01 -0.7265876782D-01 -0.1715478915D-01 0.1752317092D+01 -0.1716155198D+00 0.7369785762D-01 0.8008684684D+00 0.1289776243D+00 0.3965149986D+00 0.3985650144D+00 0.7288614510D+00 0.4978084880D+00 0.2046878698D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.897716618586 3.035760342931 0.000002218944 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -3.916456477672 -1.173021506291 0.000003458613 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.498943485437 -2.329954315659 1.676819771735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -5.955977236068 -0.797139254676 0.000012635313 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.498957187481 -2.329947533994 -1.676820991257 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 4.444328065078 -0.349731274148 0.000009143159 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 5.293967202336 -1.244277926902 1.674390658038 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 5.294223103358 -1.246306197169 -1.673157124559 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 29 - 29 5.041856456946 1.633954754024 -0.001180884623 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted basis functions of A symmetry. 29 basis functions, 174 primitive gaussians, 29 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 115.6617621265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 29 RedAO= F EigKep= 0.00D+00 NBF= 29 NBsUse= 29 1.00D-04 EigRej= 0.00D+00 NBFU= 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\vl915\Desktop\Transition states tutorial\extension\Pericyclic\reactant\ringopenfinalvl915.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=892127. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236154085167E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 1.0013 Range of M.O.s used for correlation: 1 29 NBasis= 29 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 29 NOA= 15 NOB= 15 NVA= 14 NVB= 14 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876089. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=4.25D-01 Max=5.55D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=6.72D-02 Max=2.65D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=1.32D-02 Max=6.62D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.53D-03 Max=5.75D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=1.93D-04 Max=6.82D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=2.29D-05 Max=1.11D-04 NDo= 45 LinEq1: Iter= 6 NonCon= 43 RMS=2.36D-06 Max=1.40D-05 NDo= 45 LinEq1: Iter= 7 NonCon= 14 RMS=2.58D-07 Max=9.77D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 2 RMS=3.21D-08 Max=1.25D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=4.43D-09 Max=1.48D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 48.29 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 -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 Alpha occ. eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 Alpha occ. eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 Alpha virt. eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 Alpha virt. eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 Alpha virt. eigenvalues -- 0.24524 0.24640 0.25330 0.26231 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19302 -0.97927 -0.93464 -0.82278 -0.73889 1 1 C 1S 0.31304 0.35500 0.18834 -0.35153 -0.24074 2 1PX -0.12873 0.17027 0.12168 0.24408 0.11178 3 1PY 0.16975 0.05705 -0.08461 -0.06953 0.24647 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.30620 -0.36898 0.19348 0.31894 -0.29002 6 1PX 0.21117 0.00369 -0.19708 0.06677 -0.14502 7 1PY -0.00740 0.04883 -0.17990 0.21056 0.01873 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.09189 0.10515 0.12065 -0.17237 -0.25512 10 4 H 1S 0.08839 -0.15041 0.07285 0.22193 -0.08962 11 5 N 1S 0.76858 -0.02227 -0.21584 -0.01534 0.11298 12 1PX -0.01121 0.29738 -0.02118 -0.32723 0.38815 13 1PY -0.03278 -0.06050 -0.13896 0.37456 0.39991 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.27506 0.03606 -0.13488 0.12337 0.37513 16 7 C 1S 0.09150 -0.33988 0.56111 -0.13950 0.25707 17 1PX 0.05443 -0.03531 0.00272 0.01890 -0.17870 18 1PY 0.03550 -0.06309 0.01959 0.10627 -0.15304 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.04175 -0.13963 0.25097 -0.09610 0.14259 21 9 H 1S 0.02322 -0.14528 0.25757 -0.06117 0.20471 22 10 H 1S 0.04175 -0.13963 0.25097 -0.09610 0.14259 23 11 C 1S 0.09504 0.50052 0.37117 0.34506 -0.01011 24 1PX -0.06263 -0.07351 -0.01206 0.18168 0.03624 25 1PY 0.02026 0.00235 -0.02545 0.00827 0.11595 26 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 27 12 H 1S 0.02958 0.21128 0.17244 0.19486 -0.02868 28 13 H 1S 0.02956 0.21128 0.17245 0.19487 -0.02874 29 14 H 1S 0.05135 0.22262 0.15473 0.19569 0.07474 6 7 8 9 10 O O O O O Eigenvalues -- -0.63105 -0.59301 -0.54320 -0.50591 -0.49670 1 1 C 1S -0.27674 -0.11700 -0.00001 -0.00001 0.05927 2 1PX -0.16761 -0.15154 0.00001 0.00000 0.34259 3 1PY 0.08885 0.46737 0.00002 0.00003 0.05379 4 1PZ 0.00000 0.00000 0.37426 0.13562 0.00002 5 2 C 1S -0.21711 0.17201 0.00000 -0.00001 0.08463 6 1PX 0.40363 -0.27376 0.00000 0.00000 0.07716 7 1PY -0.27942 -0.08014 0.00000 0.00001 -0.17623 8 1PZ 0.00000 0.00000 0.34580 -0.23001 -0.00001 9 3 H 1S -0.15286 -0.31200 -0.00002 -0.00003 -0.06622 10 4 H 1S -0.39290 0.14151 0.00000 0.00000 -0.08834 11 5 N 1S 0.12602 -0.01357 0.00001 0.00001 -0.09907 12 1PX -0.24849 0.20056 0.00001 0.00001 -0.08993 13 1PY -0.18853 -0.35411 -0.00001 -0.00001 0.11951 14 1PZ 0.00000 -0.00001 0.50484 -0.07691 0.00001 15 6 H 1S -0.16483 -0.17751 0.00000 -0.00001 0.03903 16 7 C 1S 0.06042 -0.05276 0.00000 0.00000 0.02037 17 1PX 0.10664 0.03491 0.00000 -0.00004 0.44155 18 1PY -0.23785 0.31391 0.00001 0.00001 -0.08742 19 1PZ 0.00000 0.00000 0.35484 -0.51299 -0.00004 20 8 H 1S 0.12102 -0.14121 0.19940 -0.29662 0.10782 21 9 H 1S -0.06958 -0.01066 0.00000 0.00003 -0.32049 22 10 H 1S 0.12102 -0.14121 -0.19940 0.29660 0.10787 23 11 C 1S 0.11012 0.04121 0.00001 0.00001 0.01460 24 1PX 0.32826 0.13249 -0.00001 0.00000 -0.41437 25 1PY 0.06762 0.31219 -0.00002 -0.00006 0.37355 26 1PZ 0.00000 0.00000 0.41692 0.53683 0.00004 27 12 H 1S 0.11872 -0.03479 0.23056 0.31277 -0.23426 28 13 H 1S 0.11870 -0.03498 -0.23038 -0.31250 -0.23461 29 14 H 1S 0.15118 0.24001 -0.00018 -0.00027 0.18919 11 12 13 14 15 O O O O O Eigenvalues -- -0.48344 -0.46563 -0.44978 -0.44561 -0.26387 1 1 C 1S -0.08611 -0.00843 0.00000 0.00875 0.00000 2 1PX 0.01139 0.41407 0.00003 -0.02491 0.00000 3 1PY 0.02729 0.29503 -0.00006 -0.29118 0.00000 4 1PZ -0.00001 -0.00005 0.27466 -0.00006 -0.67663 5 2 C 1S 0.06127 0.00282 -0.00001 -0.03716 0.00000 6 1PX -0.21263 0.20148 0.00003 0.03924 0.00000 7 1PY -0.40356 -0.11504 -0.00012 -0.40828 0.00000 8 1PZ 0.00000 -0.00002 0.24324 -0.00007 0.68467 9 3 H 1S -0.05935 -0.33003 0.00003 0.20268 0.00000 10 4 H 1S -0.13797 -0.15341 -0.00010 -0.31341 0.00000 11 5 N 1S 0.02261 0.06013 0.00001 0.01786 0.00000 12 1PX 0.20521 -0.17989 -0.00004 -0.09017 0.00000 13 1PY 0.11366 -0.10816 0.00003 0.17896 0.00000 14 1PZ -0.00001 -0.00006 0.59552 -0.00016 0.00005 15 6 H 1S 0.16955 -0.16951 0.00003 0.15080 0.00000 16 7 C 1S 0.03139 0.02141 0.00001 0.03062 0.00000 17 1PX 0.44439 -0.26978 -0.00008 -0.20495 0.00000 18 1PY 0.26605 0.14023 0.00015 0.47799 0.00000 19 1PZ 0.00001 0.00006 -0.42047 0.00011 -0.10210 20 8 H 1S -0.02910 -0.09997 -0.26311 -0.21945 -0.11341 21 9 H 1S -0.27484 0.23079 0.00009 0.24116 0.00000 22 10 H 1S -0.02911 -0.10004 0.26297 -0.21958 0.11341 23 11 C 1S -0.00868 0.06386 0.00000 -0.02127 0.00000 24 1PX 0.10133 -0.39389 -0.00002 0.02456 0.00000 25 1PY -0.42429 -0.27809 0.00004 0.24846 0.00001 26 1PZ -0.00002 -0.00003 -0.32838 0.00012 0.11188 27 12 H 1S 0.16142 0.00205 -0.20954 -0.08688 0.11125 28 13 H 1S 0.16176 0.00225 0.20935 -0.08721 -0.11117 29 14 H 1S -0.28978 -0.27566 0.00018 0.19621 -0.00008 16 17 18 19 20 V V V V V Eigenvalues -- 0.04036 0.10499 0.16254 0.17604 0.20282 1 1 C 1S 0.00000 -0.23350 0.25355 0.10186 -0.03234 2 1PX 0.00000 0.23344 0.38698 0.43643 0.07798 3 1PY 0.00000 -0.31923 0.17049 -0.08641 -0.23481 4 1PZ -0.54844 0.00000 0.00001 0.00000 -0.00002 5 2 C 1S 0.00000 -0.23084 -0.00579 0.24147 -0.16761 6 1PX 0.00000 -0.41695 0.27023 -0.08295 0.21620 7 1PY 0.00000 0.00723 0.25120 -0.41198 0.12918 8 1PZ -0.54012 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.02740 0.13393 -0.01816 -0.21639 10 4 H 1S 0.00000 0.04605 -0.09650 0.14380 0.15156 11 5 N 1S 0.00000 0.56196 0.00374 0.01312 -0.00650 12 1PX 0.00000 -0.00637 0.17928 0.07847 0.11029 13 1PY 0.00000 0.00272 0.20813 -0.19489 -0.25421 14 1PZ 0.61886 0.00000 0.00000 0.00000 0.00001 15 6 H 1S 0.00000 -0.47303 -0.32721 0.16021 0.16702 16 7 C 1S 0.00000 0.01848 0.11280 -0.15744 0.06755 17 1PX 0.00000 0.00194 0.16788 -0.23226 0.20919 18 1PY 0.00000 0.01244 0.26698 -0.42611 0.17889 19 1PZ 0.02188 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.07768 0.01831 0.03573 -0.08121 0.00410 21 9 H 1S 0.00000 -0.08550 0.05000 -0.02665 0.13508 22 10 H 1S -0.07768 0.01831 0.03573 -0.08121 0.00410 23 11 C 1S 0.00000 0.04257 -0.16676 -0.12324 -0.04967 24 1PX 0.00000 -0.03973 0.49755 0.39076 0.02283 25 1PY 0.00001 0.00396 0.07693 -0.03601 -0.47809 26 1PZ 0.01316 -0.00001 0.00000 0.00003 0.00011 27 12 H 1S 0.07677 -0.05158 -0.04974 -0.10395 -0.20882 28 13 H 1S -0.07671 -0.05166 -0.04972 -0.10401 -0.20916 29 14 H 1S -0.00006 0.04693 -0.08641 0.02778 0.50416 21 22 23 24 25 V V V V V Eigenvalues -- 0.21409 0.21669 0.22177 0.22613 0.23276 1 1 C 1S -0.23963 -0.00006 0.09682 0.00000 -0.34243 2 1PX 0.06102 0.00000 0.17428 0.00000 0.07035 3 1PY -0.13529 0.00003 -0.19413 0.00000 -0.09797 4 1PZ 0.00001 -0.08616 0.00000 -0.00845 0.00000 5 2 C 1S -0.11651 0.00002 -0.31031 0.00000 0.18285 6 1PX 0.28869 0.00002 -0.04223 0.00000 0.34957 7 1PY -0.13045 -0.00002 0.11966 0.00000 -0.07354 8 1PZ 0.00000 -0.01481 0.00000 -0.08733 0.00000 9 3 H 1S 0.10206 0.00008 -0.21588 0.00000 0.20754 10 4 H 1S 0.37007 0.00002 0.12432 0.00000 0.08851 11 5 N 1S 0.02522 0.00001 0.01641 0.00000 -0.01978 12 1PX 0.25215 0.00004 -0.22948 0.00000 0.43229 13 1PY -0.10957 0.00002 -0.35868 0.00000 -0.12103 14 1PZ -0.00001 0.02782 0.00000 0.02842 0.00000 15 6 H 1S -0.01822 -0.00005 0.38287 0.00000 -0.05765 16 7 C 1S 0.00892 -0.00001 0.04690 0.00000 -0.07606 17 1PX 0.37896 0.00002 -0.05269 0.00000 -0.36449 18 1PY -0.12685 -0.00003 0.30604 0.00000 0.23510 19 1PZ 0.00000 -0.00776 0.00000 0.65051 0.00000 20 8 H 1S -0.18334 0.00913 0.15331 -0.53300 0.23808 21 9 H 1S 0.42365 0.00004 -0.16709 0.00000 -0.33164 22 10 H 1S -0.18333 -0.00917 0.15332 0.53300 0.23808 23 11 C 1S 0.05953 0.00001 0.05481 0.00000 -0.01224 24 1PX -0.10533 -0.00005 0.16269 0.00000 -0.15702 25 1PY 0.26197 0.00010 0.30297 0.00000 0.02147 26 1PZ -0.00010 0.64606 0.00002 0.00850 -0.00003 27 12 H 1S 0.11278 -0.53584 0.03541 -0.00608 0.06368 28 13 H 1S 0.11288 0.53558 0.03572 0.00607 0.06367 29 14 H 1S -0.25978 0.00027 -0.35011 0.00001 0.01903 26 27 28 29 V V V V Eigenvalues -- 0.24524 0.24640 0.25330 0.26231 1 1 C 1S -0.03672 -0.27650 0.14356 -0.21196 2 1PX -0.05699 0.03097 -0.24445 0.15206 3 1PY 0.37602 0.10287 -0.26687 0.10505 4 1PZ 0.00000 0.00000 0.00000 0.00000 5 2 C 1S -0.37531 0.16121 0.08853 -0.00949 6 1PX 0.06495 -0.12338 0.18059 -0.00609 7 1PY -0.28506 0.17638 -0.02397 0.25081 8 1PZ 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.33315 0.30568 -0.37078 0.29100 10 4 H 1S 0.50214 -0.30247 0.04152 -0.15262 11 5 N 1S -0.03238 0.00011 -0.02239 0.00150 12 1PX -0.24737 0.02756 0.21090 -0.02301 13 1PY 0.16180 -0.18836 0.16015 -0.23523 14 1PZ 0.00000 0.00000 0.00000 0.00000 15 6 H 1S -0.02691 0.14240 -0.16146 0.16366 16 7 C 1S 0.07061 -0.19957 0.27422 0.54406 17 1PX -0.09810 0.11278 -0.12120 -0.03870 18 1PY 0.09033 0.00489 -0.07783 -0.11710 19 1PZ 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00501 0.09249 -0.16349 -0.35160 21 9 H 1S -0.15489 0.21845 -0.23932 -0.31082 22 10 H 1S 0.00501 0.09249 -0.16349 -0.35160 23 11 C 1S 0.17961 0.44978 0.41352 -0.07298 24 1PX 0.07998 0.11073 0.09309 -0.03580 25 1PY -0.14929 -0.07200 0.02224 -0.01094 26 1PZ 0.00000 -0.00001 0.00002 -0.00001 27 12 H 1S -0.18383 -0.32593 -0.24987 0.04256 28 13 H 1S -0.18396 -0.32601 -0.24984 0.04254 29 14 H 1S -0.00111 -0.22041 -0.24454 0.04305 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08474 2 1PX 0.02018 0.94614 3 1PY -0.12181 0.10116 1.01320 4 1PZ -0.00001 0.00000 0.00000 1.38345 5 2 C 1S -0.00329 0.01768 -0.00024 0.00000 1.08440 6 1PX -0.03281 0.05969 -0.06674 0.00000 -0.10716 7 1PY 0.02202 -0.00519 0.01779 0.00000 0.05744 8 1PZ 0.00000 0.00000 0.00000 -0.59647 0.00000 9 3 H 1S 0.59076 -0.28399 -0.72095 0.00000 -0.01298 10 4 H 1S 0.05785 -0.05423 0.06290 0.00000 0.59672 11 5 N 1S 0.25756 -0.29682 0.37812 0.00000 0.25391 12 1PX 0.28537 -0.15288 0.36176 0.00000 -0.47589 13 1PY -0.38494 0.38278 -0.36294 -0.00001 -0.04194 14 1PZ -0.00001 0.00000 -0.00001 0.68408 0.00000 15 6 H 1S -0.00665 0.04449 -0.08151 0.00000 -0.02352 16 7 C 1S -0.02229 0.01324 0.00358 0.00000 0.24664 17 1PX -0.00763 -0.00299 0.00678 0.00000 0.28476 18 1PY -0.00820 0.01488 -0.02802 0.00000 0.42677 19 1PZ 0.00000 0.00000 0.00000 0.03366 0.00000 20 8 H 1S 0.00214 -0.00868 0.00778 0.07777 0.01104 21 9 H 1S 0.00352 0.00295 -0.01893 0.00000 -0.01467 22 10 H 1S 0.00214 -0.00868 0.00778 -0.07777 0.01104 23 11 C 1S 0.24813 0.41684 0.08285 0.00000 0.02816 24 1PX -0.51331 -0.67428 -0.13859 -0.00001 -0.05263 25 1PY -0.04096 -0.09434 0.07954 0.00000 0.00807 26 1PZ -0.00001 -0.00002 -0.00001 0.12591 0.00000 27 12 H 1S -0.00441 0.01494 -0.01223 -0.00824 -0.00706 28 13 H 1S -0.00443 0.01497 -0.01225 0.00823 -0.00707 29 14 H 1S 0.01550 -0.02597 0.00510 0.00001 0.00582 6 7 8 9 10 6 1PX 0.88018 7 1PY -0.02483 1.07567 8 1PZ 0.00000 0.00000 1.40084 9 3 H 1S -0.01163 0.00045 0.00000 0.81495 10 4 H 1S -0.37289 0.67849 0.00000 0.00551 0.83205 11 5 N 1S 0.48457 -0.01810 0.00000 -0.01995 -0.03717 12 1PX -0.64159 0.00138 0.00000 -0.00932 0.01367 13 1PY -0.04324 0.12431 0.00000 0.00775 0.00319 14 1PZ 0.00000 0.00000 0.67431 0.00000 0.00000 15 6 H 1S -0.08115 -0.00018 0.00000 0.10052 -0.01127 16 7 C 1S -0.19973 -0.37331 0.00000 0.00396 -0.00827 17 1PX -0.10265 -0.35403 0.00000 0.01729 -0.00225 18 1PY -0.33110 -0.49860 0.00000 -0.00254 -0.02215 19 1PZ 0.00000 0.00000 0.13702 0.00000 0.00000 20 8 H 1S 0.01000 0.00306 -0.00891 0.01655 0.03993 21 9 H 1S -0.03133 0.00007 0.00000 0.00091 -0.01636 22 10 H 1S 0.01000 0.00306 0.00891 0.01655 0.03993 23 11 C 1S 0.04289 -0.00476 0.00000 -0.01257 -0.00603 24 1PX -0.07987 0.00612 0.00000 0.01876 0.01369 25 1PY 0.01525 0.00098 0.00001 0.00574 -0.00207 26 1PZ 0.00000 0.00000 0.03484 0.00000 0.00000 27 12 H 1S -0.01549 0.00117 0.06600 -0.00039 0.00601 28 13 H 1S -0.01551 0.00117 -0.06595 -0.00042 0.00602 29 14 H 1S 0.01418 -0.00202 -0.00005 0.06283 -0.00463 11 12 13 14 15 11 5 N 1S 1.36226 12 1PX 0.01058 1.07883 13 1PY 0.02810 0.01940 1.11225 14 1PZ 0.00000 0.00000 0.00000 1.23086 15 6 H 1S 0.50863 0.33854 0.73391 0.00000 0.78303 16 7 C 1S -0.00634 0.00769 0.01321 0.00000 0.04593 17 1PX -0.03812 0.02457 -0.00220 0.00000 0.06451 18 1PY 0.00590 0.00487 0.00476 0.00000 0.06807 19 1PZ 0.00000 0.00000 0.00000 -0.06363 0.00000 20 8 H 1S -0.01098 0.00640 0.00307 -0.06635 0.00495 21 9 H 1S 0.04931 -0.05026 -0.00652 0.00000 -0.02569 22 10 H 1S -0.01098 0.00640 0.00307 0.06635 0.00495 23 11 C 1S -0.01903 -0.01737 -0.01016 0.00000 -0.01500 24 1PX 0.03416 0.01083 -0.01819 0.00000 0.02322 25 1PY -0.04122 -0.00783 -0.00028 0.00000 0.02858 26 1PZ 0.00000 0.00000 0.00001 -0.05272 0.00000 27 12 H 1S 0.03089 0.01828 -0.02338 -0.06486 -0.00570 28 13 H 1S 0.03093 0.01831 -0.02340 0.06481 -0.00572 29 14 H 1S -0.03203 -0.01338 0.01529 0.00004 0.04100 16 17 18 19 20 16 7 C 1S 1.06703 17 1PX -0.02915 1.11266 18 1PY -0.05042 -0.07400 1.04402 19 1PZ 0.00000 0.00000 0.00000 1.15259 20 8 H 1S 0.49869 0.19044 -0.45212 0.69019 0.85767 21 9 H 1S 0.50143 -0.82755 0.18588 0.00000 0.02293 22 10 H 1S 0.49869 0.19043 -0.45212 -0.69019 0.01851 23 11 C 1S 0.00267 -0.00053 -0.00153 0.00000 0.00049 24 1PX -0.00729 -0.00192 -0.00173 0.00000 -0.00058 25 1PY -0.00202 -0.00202 -0.00132 0.00000 -0.00025 26 1PZ 0.00000 0.00000 0.00000 -0.00160 -0.00482 27 12 H 1S -0.00044 0.00086 -0.00161 -0.00377 -0.00782 28 13 H 1S -0.00044 0.00086 -0.00161 0.00377 0.00936 29 14 H 1S -0.00178 -0.00178 0.00208 0.00000 -0.00103 21 22 23 24 25 21 9 H 1S 0.85652 22 10 H 1S 0.02293 0.85767 23 11 C 1S 0.00226 0.00049 1.07026 24 1PX -0.00373 -0.00058 0.04822 1.01364 25 1PY 0.00281 -0.00025 0.00348 -0.02802 1.15047 26 1PZ 0.00000 0.00482 0.00001 0.00000 0.00002 27 12 H 1S -0.00211 0.00937 0.49779 0.31950 -0.37204 28 13 H 1S -0.00211 -0.00781 0.49779 0.31961 -0.37289 29 14 H 1S 0.00333 -0.00104 0.50109 0.20776 0.82418 26 27 28 29 26 1PZ 1.16472 27 12 H 1S 0.69053 0.85021 28 13 H 1S -0.69003 0.02183 0.85020 29 14 H 1S -0.00049 0.02389 0.02390 0.86945 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08474 2 1PX 0.00000 0.94614 3 1PY 0.00000 0.00000 1.01320 4 1PZ 0.00000 0.00000 0.00000 1.38345 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08440 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.88018 7 1PY 0.00000 1.07567 8 1PZ 0.00000 0.00000 1.40084 9 3 H 1S 0.00000 0.00000 0.00000 0.81495 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.83205 11 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 N 1S 1.36226 12 1PX 0.00000 1.07883 13 1PY 0.00000 0.00000 1.11225 14 1PZ 0.00000 0.00000 0.00000 1.23086 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.78303 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.06703 17 1PX 0.00000 1.11266 18 1PY 0.00000 0.00000 1.04402 19 1PZ 0.00000 0.00000 0.00000 1.15259 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85767 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85652 22 10 H 1S 0.00000 0.85767 23 11 C 1S 0.00000 0.00000 1.07026 24 1PX 0.00000 0.00000 0.00000 1.01364 25 1PY 0.00000 0.00000 0.00000 0.00000 1.15047 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 26 1PZ 1.16472 27 12 H 1S 0.00000 0.85021 28 13 H 1S 0.00000 0.00000 0.85020 29 14 H 1S 0.00000 0.00000 0.00000 0.86945 Gross orbital populations: 1 1 1 C 1S 1.08474 2 1PX 0.94614 3 1PY 1.01320 4 1PZ 1.38345 5 2 C 1S 1.08440 6 1PX 0.88018 7 1PY 1.07567 8 1PZ 1.40084 9 3 H 1S 0.81495 10 4 H 1S 0.83205 11 5 N 1S 1.36226 12 1PX 1.07883 13 1PY 1.11225 14 1PZ 1.23086 15 6 H 1S 0.78303 16 7 C 1S 1.06703 17 1PX 1.11266 18 1PY 1.04402 19 1PZ 1.15259 20 8 H 1S 0.85767 21 9 H 1S 0.85652 22 10 H 1S 0.85767 23 11 C 1S 1.07026 24 1PX 1.01364 25 1PY 1.15047 26 1PZ 1.16472 27 12 H 1S 0.85021 28 13 H 1S 0.85020 29 14 H 1S 0.86945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.427536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.441095 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.814950 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.832054 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 4.784198 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.783034 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.376303 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857674 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857674 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.399101 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850208 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 H 0.000000 0.000000 5 N 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.850198 0.000000 14 H 0.000000 0.869450 Mulliken charges: 1 1 C -0.427536 2 C -0.441095 3 H 0.185050 4 H 0.167946 5 N 0.215802 6 H 0.216966 7 C -0.376303 8 H 0.142326 9 H 0.143477 10 H 0.142326 11 C -0.399101 12 H 0.149792 13 H 0.149802 14 H 0.130550 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.242486 2 C -0.273149 5 N 0.432768 7 C 0.051825 11 C 0.031042 APT charges: 1 1 C -0.728680 2 C -0.845215 3 H 0.193655 4 H 0.227803 5 N 0.922009 6 H 0.179557 7 C -0.395546 8 H 0.131718 9 H 0.174967 10 H 0.131718 11 C -0.493384 12 H 0.174345 13 H 0.174392 14 H 0.152657 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.535025 2 C -0.617412 5 N 1.101566 7 C 0.042857 11 C 0.008011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9070 Y= 1.2331 Z= 0.0000 Tot= 1.5307 N-N= 1.156617621265D+02 E-N=-1.936126620747D+02 KE=-1.857005251585D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193018 -1.031280 2 O -0.979266 -0.990124 3 O -0.934643 -0.947794 4 O -0.822783 -0.795685 5 O -0.738886 -0.709506 6 O -0.631048 -0.615534 7 O -0.593007 -0.556440 8 O -0.543198 -0.521202 9 O -0.505907 -0.514868 10 O -0.496702 -0.484042 11 O -0.483440 -0.464283 12 O -0.465634 -0.459671 13 O -0.449781 -0.443753 14 O -0.445606 -0.452162 15 O -0.263872 -0.298683 16 V 0.040363 -0.221846 17 V 0.104994 -0.222942 18 V 0.162544 -0.175898 19 V 0.176041 -0.161291 20 V 0.202824 -0.198719 21 V 0.214094 -0.205420 22 V 0.216686 -0.213972 23 V 0.221768 -0.179684 24 V 0.226134 -0.215474 25 V 0.232761 -0.159207 26 V 0.245243 -0.191381 27 V 0.246401 -0.227619 28 V 0.253298 -0.198816 29 V 0.262309 -0.208984 Total kinetic energy from orbitals=-1.857005251585D+01 Exact polarizability: 88.114 -18.335 37.156 0.000 0.000 19.611 Approx polarizability: 56.504 -14.307 28.015 0.000 0.000 12.427 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 --- -1.2402 -1.1786 -0.0707 0.0016 0.3006 0.3381 Low frequencies --- 41.9098 103.3685 158.2746 Diagonal vibrational polarizability: 8.2146488 4.8495812 32.5564190 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 -- 41.9098 103.3685 158.2746 Red. masses -- 1.0650 1.0968 2.0718 Frc consts -- 0.0011 0.0069 0.0306 IR Inten -- 0.4574 0.0582 5.1055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.26 2 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.02 3 1 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.58 4 1 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 -0.07 5 7 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.05 6 1 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 -0.10 7 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.10 8 1 0.01 -0.06 -0.07 0.42 -0.23 -0.24 0.15 -0.17 -0.26 9 1 0.00 0.00 0.00 0.00 0.00 0.61 0.00 0.00 0.12 10 1 -0.01 0.06 -0.07 -0.42 0.23 -0.24 -0.15 0.17 -0.26 11 6 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.13 12 1 -0.07 0.48 0.29 -0.06 -0.03 0.07 0.24 0.06 -0.22 13 1 0.07 -0.48 0.29 0.06 0.03 0.07 -0.24 -0.06 -0.22 14 1 0.00 0.00 -0.56 0.00 0.00 0.11 0.00 0.00 -0.29 4 5 6 A A A Frequencies -- 214.0180 346.2797 387.8774 Red. masses -- 2.7879 2.2874 2.9895 Frc consts -- 0.0752 0.1616 0.2650 IR Inten -- 0.5956 17.4365 0.7750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.00 0.00 0.00 0.01 0.12 0.23 0.00 2 6 -0.03 0.06 0.00 0.00 0.00 0.23 -0.05 -0.12 0.00 3 1 -0.22 0.14 0.00 0.00 0.00 0.39 0.08 0.22 0.00 4 1 -0.16 -0.03 0.00 0.00 0.00 0.54 -0.10 -0.14 0.00 5 7 -0.03 0.17 0.00 0.00 0.00 -0.23 -0.03 0.10 0.00 6 1 -0.03 0.15 0.00 0.00 0.00 -0.52 -0.21 0.18 0.00 7 6 0.23 -0.11 0.00 0.00 0.00 -0.04 -0.18 -0.05 0.00 8 1 0.38 -0.06 0.00 -0.11 -0.17 -0.14 -0.28 -0.08 0.00 9 1 0.19 -0.36 0.00 0.00 0.00 -0.15 -0.16 0.11 0.00 10 1 0.38 -0.06 0.00 0.11 0.17 -0.14 -0.28 -0.08 0.00 11 6 -0.08 -0.17 0.00 0.00 0.00 0.05 0.18 -0.13 0.00 12 1 -0.18 -0.26 0.00 -0.06 -0.01 0.08 0.03 -0.28 0.00 13 1 -0.18 -0.26 0.00 0.06 0.01 0.08 0.03 -0.28 0.00 14 1 0.12 -0.23 0.00 0.00 0.00 0.11 0.49 -0.23 0.00 7 8 9 A A A Frequencies -- 654.4440 689.4939 758.3227 Red. masses -- 3.2445 1.2155 1.4697 Frc consts -- 0.8187 0.3405 0.4980 IR Inten -- 10.3883 59.6424 206.9568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.15 2 6 0.22 -0.19 0.00 0.00 0.00 -0.12 0.00 0.00 -0.07 3 1 -0.32 0.09 0.00 0.00 0.00 -0.18 0.00 0.00 0.86 4 1 0.08 -0.25 0.00 0.00 0.00 0.90 0.00 0.00 0.27 5 7 0.18 0.17 0.00 0.00 0.00 -0.03 0.00 0.00 0.11 6 1 0.14 0.17 0.00 0.00 0.00 0.19 0.00 0.00 -0.17 7 6 -0.04 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.34 -0.15 0.00 0.11 0.15 0.08 0.04 0.06 0.03 9 1 0.03 0.42 0.00 0.00 0.00 0.09 0.00 0.00 0.05 10 1 -0.34 -0.15 0.00 -0.11 -0.15 0.08 -0.04 -0.06 0.03 11 6 -0.18 0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 12 1 -0.14 0.08 0.01 0.05 0.01 -0.02 -0.20 -0.03 0.08 13 1 -0.14 0.08 -0.01 -0.05 -0.01 -0.02 0.20 0.03 0.08 14 1 -0.26 0.06 0.00 0.00 0.00 -0.03 0.00 0.00 0.10 10 11 12 A A A Frequencies -- 961.5414 973.4286 1006.0873 Red. masses -- 1.1658 1.4228 1.3849 Frc consts -- 0.6350 0.7943 0.8259 IR Inten -- 42.5207 17.9586 4.9597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.04 0.00 0.00 0.00 0.11 2 6 0.00 0.00 0.04 -0.03 0.03 0.00 0.00 0.00 0.02 3 1 0.00 0.00 0.40 -0.24 0.06 0.00 0.00 0.00 -0.10 4 1 0.00 0.00 -0.12 -0.08 -0.01 0.00 0.00 0.00 -0.06 5 7 0.00 0.00 -0.10 0.03 0.09 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 0.89 0.03 0.08 0.00 0.00 0.00 0.10 7 6 0.00 0.00 -0.01 -0.08 -0.03 0.00 0.00 0.00 -0.03 8 1 0.04 0.06 0.03 0.08 0.01 -0.01 0.05 0.09 0.04 9 1 0.00 0.00 0.04 -0.11 -0.29 0.00 0.00 0.00 0.05 10 1 -0.04 -0.06 0.03 0.08 0.01 0.01 -0.05 -0.09 0.04 11 6 0.00 0.00 0.01 0.07 -0.11 0.00 0.00 0.00 -0.15 12 1 0.04 0.00 -0.02 0.39 0.26 0.00 -0.61 -0.03 0.22 13 1 -0.04 0.00 -0.02 0.39 0.26 0.00 0.61 0.03 0.22 14 1 0.00 0.00 -0.03 -0.56 0.13 0.00 0.00 0.00 0.28 13 14 15 A A A Frequencies -- 1018.3887 1027.9999 1131.7269 Red. masses -- 1.3863 1.4453 2.6925 Frc consts -- 0.8471 0.8999 2.0318 IR Inten -- 0.4372 38.2599 7.7129 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.01 0.00 -0.09 -0.15 0.00 2 6 0.00 0.00 -0.11 -0.05 0.01 0.00 -0.05 0.21 0.00 3 1 0.00 0.00 0.03 -0.03 0.01 0.00 -0.11 -0.10 0.00 4 1 0.00 0.00 0.12 -0.18 -0.07 0.00 -0.23 0.06 0.00 5 7 0.00 0.00 -0.01 -0.08 -0.02 0.00 0.07 0.08 0.00 6 1 0.00 0.00 0.20 -0.11 0.00 0.00 0.44 -0.10 0.00 7 6 0.00 0.00 0.15 0.15 -0.01 0.00 -0.05 -0.19 0.00 8 1 -0.29 -0.52 -0.21 -0.31 -0.10 0.02 -0.31 -0.22 0.00 9 1 0.00 0.00 -0.28 0.23 0.72 0.00 -0.02 0.03 0.00 10 1 0.29 0.52 -0.21 -0.31 -0.10 -0.02 -0.31 -0.22 0.00 11 6 0.00 0.00 -0.03 0.05 -0.05 0.00 0.11 0.10 0.00 12 1 -0.10 -0.01 0.04 0.18 0.10 0.00 -0.02 -0.11 -0.04 13 1 0.10 0.01 0.04 0.18 0.10 0.00 -0.02 -0.11 0.04 14 1 0.00 0.00 0.05 -0.22 0.05 0.00 0.50 -0.06 0.00 16 17 18 A A A Frequencies -- 1207.4582 1252.3731 1252.6516 Red. masses -- 1.7203 1.1119 1.0777 Frc consts -- 1.4777 1.0275 0.9963 IR Inten -- 6.9693 20.9322 1.9783 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.10 0.00 0.04 0.01 0.00 0.01 0.01 0.00 2 6 -0.01 0.12 0.00 0.01 0.04 0.00 -0.01 -0.01 0.00 3 1 0.25 0.02 0.00 0.45 -0.14 0.00 -0.32 0.12 0.00 4 1 0.61 0.48 0.00 -0.43 -0.25 0.00 0.21 0.12 0.00 5 7 0.02 -0.04 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 6 1 0.06 -0.04 0.00 0.11 -0.03 0.00 -0.07 0.01 0.00 7 6 -0.02 -0.12 0.00 0.00 -0.02 0.00 0.05 -0.04 0.00 8 1 -0.15 -0.22 -0.06 -0.15 0.22 0.19 -0.29 0.37 0.35 9 1 0.00 0.01 0.00 -0.03 -0.14 0.00 -0.02 -0.26 0.00 10 1 -0.15 -0.22 0.06 -0.15 0.22 -0.19 -0.29 0.37 -0.35 11 6 -0.10 -0.06 0.00 -0.03 -0.06 0.00 0.00 0.03 0.00 12 1 -0.09 0.08 0.07 -0.19 0.23 0.22 0.07 -0.10 -0.10 13 1 -0.09 0.08 -0.07 -0.18 0.23 -0.22 0.06 -0.11 0.10 14 1 -0.29 0.03 0.00 -0.02 -0.04 -0.01 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 1252.9881 1258.1201 1258.6518 Red. masses -- 1.0525 1.0495 1.1034 Frc consts -- 0.9736 0.9788 1.0299 IR Inten -- 32.7335 37.4467 25.1114 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.04 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.00 3 1 -0.01 0.00 -0.01 0.00 0.00 0.01 0.39 -0.11 0.00 4 1 0.01 0.00 0.00 0.00 0.00 -0.02 -0.25 -0.13 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.07 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 -0.01 0.00 8 1 -0.02 0.00 0.00 0.48 0.04 -0.06 -0.01 0.01 0.01 9 1 0.00 0.00 0.02 0.00 0.00 -0.72 -0.01 -0.01 0.00 10 1 0.01 0.00 0.00 -0.48 -0.04 -0.06 -0.01 0.01 -0.01 11 6 0.00 0.00 0.06 0.00 0.00 0.00 -0.07 0.03 0.00 12 1 -0.25 -0.42 -0.07 -0.01 -0.01 0.00 0.19 -0.40 -0.34 13 1 0.25 0.41 -0.06 0.01 0.01 0.00 0.19 -0.40 0.34 14 1 0.00 0.00 -0.72 0.00 0.00 -0.02 -0.34 0.09 0.00 22 23 24 A A A Frequencies -- 1328.0427 1340.6983 1345.4095 Red. masses -- 1.3832 1.2723 1.4527 Frc consts -- 1.4374 1.3474 1.5493 IR Inten -- 48.8125 9.4360 68.1845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.00 -0.05 -0.01 0.00 -0.08 -0.02 0.00 2 6 0.01 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 1 0.56 -0.24 0.00 0.27 -0.11 0.00 0.19 -0.09 0.00 4 1 0.40 0.19 0.00 0.10 0.04 0.00 0.16 0.07 0.00 5 7 -0.03 0.07 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 6 1 0.04 0.03 0.00 -0.02 0.02 0.00 0.00 0.02 0.00 7 6 -0.03 -0.06 0.00 0.08 0.11 0.00 0.03 0.04 0.00 8 1 0.17 0.23 0.15 -0.36 -0.25 -0.12 -0.11 -0.06 -0.02 9 1 0.03 0.25 0.00 -0.06 -0.53 0.00 -0.02 -0.17 0.00 10 1 0.17 0.23 -0.15 -0.36 -0.25 0.12 -0.11 -0.06 0.02 11 6 0.03 -0.02 0.00 -0.03 -0.01 0.00 0.17 0.02 0.00 12 1 0.19 0.08 -0.05 0.21 0.10 -0.06 -0.40 -0.22 0.13 13 1 0.19 0.08 0.05 0.21 0.10 0.06 -0.40 -0.22 -0.13 14 1 0.17 -0.06 0.00 0.24 -0.09 0.00 -0.56 0.21 0.00 25 26 27 A A A Frequencies -- 1480.2570 1541.1534 1731.1320 Red. masses -- 3.4671 1.4446 8.2248 Frc consts -- 4.4760 2.0216 14.5223 IR Inten -- 0.1139 15.3281 594.4291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.23 0.00 0.04 0.03 0.00 0.30 -0.24 0.00 2 6 0.25 0.07 0.00 -0.15 -0.10 0.00 0.33 0.00 0.00 3 1 -0.13 0.19 0.00 -0.06 0.07 0.00 -0.13 -0.01 0.00 4 1 -0.17 -0.21 0.00 0.07 0.04 0.00 0.25 0.10 0.00 5 7 -0.10 -0.17 0.00 0.01 0.03 0.00 -0.52 0.25 0.00 6 1 0.61 -0.44 0.00 0.89 -0.38 0.00 0.49 -0.20 0.00 7 6 -0.04 -0.03 0.00 0.03 0.05 0.00 -0.02 -0.02 0.00 8 1 0.00 -0.03 -0.03 0.02 0.03 0.01 -0.03 -0.01 0.01 9 1 -0.03 -0.17 0.00 0.01 0.07 0.00 -0.01 -0.13 0.00 10 1 0.00 -0.03 0.03 0.02 0.03 -0.01 -0.03 -0.01 -0.01 11 6 0.07 -0.02 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 12 1 0.15 0.05 -0.04 -0.01 0.00 0.00 -0.08 -0.04 0.05 13 1 0.15 0.05 0.04 -0.01 0.00 0.00 -0.08 -0.04 -0.05 14 1 -0.06 0.03 0.00 -0.03 0.01 0.00 0.04 -0.03 0.00 28 29 30 A A A Frequencies -- 2681.7784 2685.4903 2691.0940 Red. masses -- 1.0847 1.0847 1.0849 Frc consts -- 4.5964 4.6091 4.6291 IR Inten -- 36.2483 60.9918 25.5154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.11 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.14 0.42 -0.55 -0.01 0.03 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.14 -0.42 -0.55 0.01 -0.03 -0.04 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.00 0.00 0.08 -0.01 0.08 0.00 12 1 0.02 -0.02 0.04 -0.31 0.31 -0.54 0.18 -0.14 0.35 13 1 -0.02 0.02 0.04 0.31 -0.31 -0.54 0.18 -0.14 -0.35 14 1 0.00 0.00 0.00 0.00 0.00 0.04 -0.26 -0.75 0.00 31 32 33 A A A Frequencies -- 2693.0175 2758.7916 2775.7125 Red. masses -- 1.0833 1.0559 1.0578 Frc consts -- 4.6290 4.7351 4.8019 IR Inten -- 19.1748 217.8872 30.1138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 2 6 0.00 -0.01 0.00 0.02 -0.03 0.00 0.03 -0.04 0.00 3 1 0.01 0.02 0.00 0.21 0.60 0.00 -0.18 -0.51 0.00 4 1 -0.08 0.11 0.00 -0.27 0.44 0.00 -0.36 0.57 0.00 5 7 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 6 1 0.00 -0.01 0.00 -0.21 -0.45 0.00 0.04 0.08 0.00 7 6 -0.07 0.05 0.00 0.01 0.00 0.00 0.02 0.01 0.00 8 1 0.05 -0.25 0.39 0.02 -0.03 0.05 0.05 -0.11 0.16 9 1 0.73 -0.10 0.00 -0.18 0.03 0.00 -0.33 0.06 0.00 10 1 0.05 -0.25 -0.39 0.02 -0.03 -0.05 0.05 -0.11 -0.16 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 12 1 0.00 0.00 -0.01 -0.06 0.06 -0.12 0.07 -0.07 0.13 13 1 0.00 0.00 0.01 -0.06 0.06 0.12 0.07 -0.07 -0.13 14 1 0.00 0.01 0.00 -0.01 -0.06 0.00 0.02 0.10 0.00 34 35 36 A A A Frequencies -- 2780.9884 2782.9829 2792.2091 Red. masses -- 1.0366 1.0419 1.0694 Frc consts -- 4.7237 4.7542 4.9122 IR Inten -- 20.7002 29.6110 202.5289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.00 2 6 0.00 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 3 1 -0.01 -0.04 0.00 0.07 0.21 0.00 0.16 0.46 0.00 4 1 -0.08 0.13 0.00 0.21 -0.33 0.00 -0.14 0.22 0.00 5 7 0.01 0.02 0.00 0.00 0.01 0.00 -0.02 -0.05 0.00 6 1 -0.15 -0.34 0.00 -0.07 -0.13 0.00 0.31 0.70 0.00 7 6 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 8 1 -0.07 0.19 -0.27 0.07 -0.20 0.29 -0.01 0.04 -0.06 9 1 0.38 -0.07 0.00 -0.37 0.07 0.00 0.05 -0.01 0.00 10 1 -0.07 0.19 0.27 0.07 -0.20 -0.29 -0.01 0.04 0.06 11 6 -0.03 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.00 12 1 0.15 -0.17 0.31 0.13 -0.15 0.27 0.06 -0.07 0.12 13 1 0.15 -0.17 -0.31 0.13 -0.15 -0.27 0.06 -0.07 -0.12 14 1 0.11 0.38 0.00 0.11 0.36 0.00 0.07 0.20 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 71.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 118.30074 694.15902 789.83107 X 0.99995 0.01013 0.00000 Y -0.01013 0.99995 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.73215 0.12478 0.10966 Rotational constants (GHZ): 15.25554 2.59990 2.28497 Zero-point vibrational energy 301244.6 (Joules/Mol) 71.99918 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.30 148.72 227.72 307.92 498.22 (Kelvin) 558.07 941.60 992.03 1091.06 1383.44 1400.54 1447.53 1465.23 1479.06 1628.30 1737.26 1801.88 1802.28 1802.77 1810.15 1810.92 1910.75 1928.96 1935.74 2129.76 2217.37 2490.71 3858.48 3863.82 3871.88 3874.65 3969.28 3993.63 4001.22 4004.09 4017.36 Zero-point correction= 0.114738 (Hartree/Particle) Thermal correction to Energy= 0.121679 Thermal correction to Enthalpy= 0.122623 Thermal correction to Gibbs Free Energy= 0.083917 Sum of electronic and zero-point Energies= 0.138353 Sum of electronic and thermal Energies= 0.145294 Sum of electronic and thermal Enthalpies= 0.146238 Sum of electronic and thermal Free Energies= 0.107533 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.355 22.962 81.463 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.700 Rotational 0.889 2.981 25.676 Vibrational 74.577 17.000 17.087 Vibration 1 0.595 1.980 5.167 Vibration 2 0.605 1.947 3.390 Vibration 3 0.621 1.893 2.570 Vibration 4 0.644 1.820 2.009 Vibration 5 0.724 1.583 1.183 Vibration 6 0.756 1.496 1.008 Q Log10(Q) Ln(Q) Total Bot 0.251622D-38 -38.599252 -88.878061 Total V=0 0.150125D+15 14.176454 32.642491 Vib (Bot) 0.117191D-50 -50.931105 -117.273203 Vib (Bot) 1 0.493613D+01 0.693386 1.596581 Vib (Bot) 2 0.198409D+01 0.297560 0.685158 Vib (Bot) 3 0.127798D+01 0.106525 0.245283 Vib (Bot) 4 0.926529D+00 -0.033141 -0.076310 Vib (Bot) 5 0.534087D+00 -0.272388 -0.627197 Vib (Bot) 6 0.463557D+00 -0.333897 -0.768825 Vib (V=0) 0.699198D+02 1.844600 4.247349 Vib (V=0) 1 0.546139D+01 0.737303 1.697703 Vib (V=0) 2 0.254612D+01 0.405878 0.934570 Vib (V=0) 3 0.187231D+01 0.272378 0.627174 Vib (V=0) 4 0.155283D+01 0.191125 0.440080 Vib (V=0) 5 0.123161D+01 0.090472 0.208320 Vib (V=0) 6 0.118182D+01 0.072553 0.167060 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.235514D+08 7.372017 16.974696 Rotational 0.911668D+05 4.959837 11.420446 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000153 -0.000000254 -0.000000583 2 6 0.000000448 -0.000000073 -0.000000029 3 1 -0.000000288 0.000000035 0.000000250 4 1 -0.000000121 -0.000000035 0.000000004 5 7 0.000000254 0.000000483 0.000000254 6 1 -0.000000082 -0.000000075 -0.000000114 7 6 -0.000000012 -0.000000090 0.000000053 8 1 -0.000000132 -0.000000050 -0.000000014 9 1 -0.000000172 0.000000110 0.000000040 10 1 -0.000000151 -0.000000072 -0.000000051 11 6 0.000000264 -0.000000202 -0.000000120 12 1 0.000000194 0.000000010 0.000000386 13 1 0.000000223 -0.000000001 -0.000000239 14 1 -0.000000577 0.000000214 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000583 RMS 0.000000224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001069 RMS 0.000000347 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 --- 0.00011 0.00075 0.01196 0.01394 0.01478 Eigenvalues --- 0.01602 0.02948 0.04537 0.04619 0.04666 Eigenvalues --- 0.04739 0.10523 0.10539 0.11117 0.11288 Eigenvalues --- 0.12052 0.12263 0.12590 0.12961 0.14380 Eigenvalues --- 0.15174 0.16012 0.20533 0.25937 0.25946 Eigenvalues --- 0.26118 0.26158 0.27897 0.28015 0.28328 Eigenvalues --- 0.28522 0.29702 0.44198 0.44567 0.63855 Eigenvalues --- 0.74998 Angle between quadratic step and forces= 85.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025235 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04550 0.00000 0.00000 0.00000 0.00000 2.04550 R2 2.52855 0.00000 0.00000 0.00000 0.00000 2.52855 R3 2.81101 0.00000 0.00000 0.00000 0.00000 2.81100 R4 2.04293 0.00000 0.00000 0.00000 0.00000 2.04293 R5 2.53499 0.00000 0.00000 0.00000 0.00000 2.53499 R6 2.80590 0.00000 0.00000 0.00000 0.00000 2.80590 R7 1.93628 0.00000 0.00000 0.00000 0.00000 1.93628 R8 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R9 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R10 2.07955 0.00000 0.00000 0.00000 0.00000 2.07955 R11 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R12 2.07982 0.00000 0.00000 0.00000 0.00000 2.07982 R13 2.07173 0.00000 0.00000 0.00000 0.00000 2.07173 A1 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A2 2.04625 0.00000 0.00000 -0.00001 -0.00001 2.04625 A3 2.11644 0.00000 0.00000 0.00001 0.00001 2.11645 A4 2.08823 0.00000 0.00000 0.00000 0.00000 2.08824 A5 2.05129 0.00000 0.00000 0.00000 0.00000 2.05130 A6 2.14366 0.00000 0.00000 -0.00001 -0.00001 2.14365 A7 2.21842 0.00000 0.00000 0.00000 0.00000 2.21841 A8 2.03640 0.00000 0.00000 0.00000 0.00000 2.03640 A9 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A10 1.94937 0.00000 0.00000 0.00000 0.00000 1.94937 A11 1.93801 0.00000 0.00000 0.00000 0.00000 1.93802 A12 1.94937 0.00000 0.00000 0.00000 0.00000 1.94937 A13 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A14 1.87587 0.00000 0.00000 0.00000 0.00000 1.87587 A15 1.87368 0.00000 0.00000 0.00000 0.00000 1.87368 A16 1.93001 0.00000 0.00000 -0.00001 -0.00001 1.93000 A17 1.92999 0.00000 0.00000 0.00000 0.00000 1.93000 A18 1.98874 0.00000 0.00000 0.00001 0.00001 1.98875 A19 1.87057 0.00000 0.00000 0.00000 0.00000 1.87057 A20 1.86969 0.00000 0.00000 -0.00002 -0.00002 1.86968 A21 1.86967 0.00000 0.00000 0.00001 0.00001 1.86968 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -1.03515 0.00000 0.00000 0.00060 0.00060 -1.03455 D6 1.03395 0.00000 0.00000 0.00060 0.00060 1.03455 D7 3.14097 0.00000 0.00000 0.00063 0.00063 3.14159 D8 2.10642 0.00000 0.00000 0.00062 0.00062 2.10704 D9 -2.10766 0.00000 0.00000 0.00062 0.00062 -2.10704 D10 -0.00065 0.00000 0.00000 0.00065 0.00065 0.00000 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -2.09087 0.00000 0.00000 0.00000 0.00000 -2.09087 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 2.09086 0.00000 0.00000 0.00001 0.00001 2.09087 D18 1.05072 0.00000 0.00000 0.00000 0.00000 1.05072 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05073 0.00000 0.00000 0.00000 0.00000 -1.05072 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.526648D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0824 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3381 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4875 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3415 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4848 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0246 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1004 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0974 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1004 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R12 R(11,13) 1.1006 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0963 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.4954 -DE/DX = 0.0 ! ! A2 A(3,1,11) 117.2416 -DE/DX = 0.0 ! ! A3 A(5,1,11) 121.263 -DE/DX = 0.0 ! ! A4 A(4,2,5) 119.647 -DE/DX = 0.0 ! ! A5 A(4,2,7) 117.5304 -DE/DX = 0.0 ! ! A6 A(5,2,7) 122.8226 -DE/DX = 0.0 ! ! A7 A(1,5,2) 127.1058 -DE/DX = 0.0 ! ! A8 A(1,5,6) 116.6774 -DE/DX = 0.0 ! ! A9 A(2,5,6) 116.2168 -DE/DX = 0.0 ! ! A10 A(2,7,8) 111.6907 -DE/DX = 0.0 ! ! A11 A(2,7,9) 111.0401 -DE/DX = 0.0 ! ! A12 A(2,7,10) 111.6907 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.3541 -DE/DX = 0.0 ! ! A14 A(8,7,10) 107.4794 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.3541 -DE/DX = 0.0 ! ! A16 A(1,11,12) 110.5814 -DE/DX = 0.0 ! ! A17 A(1,11,13) 110.5804 -DE/DX = 0.0 ! ! A18 A(1,11,14) 113.9463 -DE/DX = 0.0 ! ! A19 A(12,11,13) 107.1758 -DE/DX = 0.0 ! ! A20 A(12,11,14) 107.1256 -DE/DX = 0.0 ! ! A21 A(13,11,14) 107.1241 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) -0.0004 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) 179.9997 -DE/DX = 0.0 ! ! D3 D(11,1,5,2) -179.9992 -DE/DX = 0.0 ! ! D4 D(11,1,5,6) 0.0009 -DE/DX = 0.0 ! ! D5 D(3,1,11,12) -59.3099 -DE/DX = 0.0 ! ! D6 D(3,1,11,13) 59.2409 -DE/DX = 0.0 ! ! D7 D(3,1,11,14) 179.9641 -DE/DX = 0.0 ! ! D8 D(5,1,11,12) 120.6889 -DE/DX = 0.0 ! ! D9 D(5,1,11,13) -120.7602 -DE/DX = 0.0 ! ! D10 D(5,1,11,14) -0.0371 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) 180.0004 -DE/DX = 0.0 ! ! D12 D(4,2,5,6) 0.0003 -DE/DX = 0.0 ! ! D13 D(7,2,5,1) 0.0003 -DE/DX = 0.0 ! ! D14 D(7,2,5,6) 180.0002 -DE/DX = 0.0 ! ! D15 D(4,2,7,8) -119.7981 -DE/DX = 0.0 ! ! D16 D(4,2,7,9) -0.0002 -DE/DX = 0.0 ! ! D17 D(4,2,7,10) 119.7976 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 60.202 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) 179.9999 -DE/DX = 0.0 ! ! D20 D(5,2,7,10) -60.2022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RPM6|ZDO|C4H9N1|VL915|27-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.8976772117,0.3359333298,0.1245157782|C,1.312 7336391,-0.5303538189,-0.2208416506|H,-0.5658017972,1.2816873531,0.533 2534337|H,1.9045014318,-1.3645111747,-0.5711386866|N,-0.0260860391,-0. 6009747905,-0.2665333441|H,-0.4210400301,-1.4684672719,-0.6424884065|C ,2.0388706082,0.657214715,0.295974103|H,1.7851592519,0.8636083338,1.34 66986859|H,3.1249260499,0.5080986612,0.2446739668|H,1.8039962697,1.562 0345727,-0.2846505957|C,-2.3651997103,0.1190422416,0.0147360644|H,-2.8 420494395,0.1912454748,1.0040325124|H,-2.8234305825,0.8893877723,-0.62 39333167|H,-2.6407884401,-0.8550203981,-0.4061555441||Version=EM64W-G0 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INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 10:15:03 2018.