Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6684. 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 10-Nov-2016 ****************************************** %chk=H:\Computational Lab Y3\Exercise 1\TS_Freeze_OptFreq2_jmol_PM6_cl8614.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4433 0.80393 -0.25345 H 1.16518 1.35529 -1.14258 H 1.83422 1.42033 0.54533 C 1.56049 -0.54517 -0.25071 H 2.06432 -1.07848 0.54558 H 1.39292 -1.13665 -1.1426 C -0.28881 -1.45422 0.51982 H 0.06561 -1.02075 1.44934 H -0.07735 -2.51196 0.43384 C -0.57312 1.39191 0.51318 H -0.5655 2.46923 0.41774 H -0.13078 1.0411 1.43908 C -1.31833 0.60348 -0.29777 H -1.93408 1.03426 -1.08784 C -1.17679 -0.83208 -0.29382 H -1.69498 -1.37945 -1.08145 Add virtual bond connecting atoms C7 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C4 Dist= 4.37D+00. Add virtual bond connecting atoms H8 and H5 Dist= 4.15D+00. Add virtual bond connecting atoms C10 and C1 Dist= 4.23D+00. Add virtual bond connecting atoms H12 and C1 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0825 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.082 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3542 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.2359 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3235 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0827 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0832 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.2 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.3132 calculate D2E/DX2 analytically ! ! R10 R(5,8) 2.1943 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0821 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.3556 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.3545 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0904 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4425 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1425 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.093 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 85.1808 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 111.8552 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 122.3279 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 85.5782 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 69.443 calculate D2E/DX2 analytically ! ! A8 A(4,1,10) 109.836 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 99.1397 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 122.1719 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 121.9328 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 109.8534 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 98.649 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.1148 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 85.9886 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 86.142 calculate D2E/DX2 analytically ! ! A17 A(6,4,8) 113.1338 calculate D2E/DX2 analytically ! ! A18 A(4,7,9) 102.2279 calculate D2E/DX2 analytically ! ! A19 A(4,7,15) 98.672 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.2477 calculate D2E/DX2 analytically ! ! A21 A(8,7,15) 123.0086 calculate D2E/DX2 analytically ! ! A22 A(9,7,15) 121.9338 calculate D2E/DX2 analytically ! ! A23 A(5,8,7) 86.2263 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 103.0218 calculate D2E/DX2 analytically ! ! A25 A(1,10,13) 97.9217 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 113.2466 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 122.063 calculate D2E/DX2 analytically ! ! A28 A(12,10,13) 123.1822 calculate D2E/DX2 analytically ! ! A29 A(10,13,14) 120.9673 calculate D2E/DX2 analytically ! ! A30 A(10,13,15) 121.5778 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 116.7796 calculate D2E/DX2 analytically ! ! A32 A(7,15,13) 121.5104 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 120.9692 calculate D2E/DX2 analytically ! ! A34 A(13,15,16) 116.8106 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.6604 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.7567 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -97.3342 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) -123.5111 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -0.8566 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -164.7603 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 97.1488 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 70.9719 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -98.4011 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) 97.6953 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,7) -0.3957 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,8) -26.5725 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -72.2496 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 123.8467 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,7) 25.7558 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,8) -0.4211 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,11) -54.8413 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,13) 70.7707 calculate D2E/DX2 analytically ! ! D19 D(3,1,10,11) 59.8799 calculate D2E/DX2 analytically ! ! D20 D(3,1,10,13) -174.5082 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,11) -177.2801 calculate D2E/DX2 analytically ! ! D22 D(4,1,10,13) -51.6681 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,9) 177.9645 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,15) 52.4766 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,9) -59.2035 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,15) 175.3086 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,9) 55.3302 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,15) -70.1577 calculate D2E/DX2 analytically ! ! D29 D(7,5,8,4) -53.0792 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,5) 76.7284 calculate D2E/DX2 analytically ! ! D31 D(15,7,8,5) -118.3532 calculate D2E/DX2 analytically ! ! D32 D(4,7,15,13) -61.0083 calculate D2E/DX2 analytically ! ! D33 D(4,7,15,16) 109.0301 calculate D2E/DX2 analytically ! ! D34 D(8,7,15,13) 25.018 calculate D2E/DX2 analytically ! ! D35 D(8,7,15,16) -164.9437 calculate D2E/DX2 analytically ! ! D36 D(9,7,15,13) -171.3438 calculate D2E/DX2 analytically ! ! D37 D(9,7,15,16) -1.3055 calculate D2E/DX2 analytically ! ! D38 D(1,10,13,14) -110.2401 calculate D2E/DX2 analytically ! ! D39 D(1,10,13,15) 60.0381 calculate D2E/DX2 analytically ! ! D40 D(11,10,13,14) 0.5902 calculate D2E/DX2 analytically ! ! D41 D(11,10,13,15) 170.8683 calculate D2E/DX2 analytically ! ! D42 D(12,10,13,14) 165.6281 calculate D2E/DX2 analytically ! ! D43 D(12,10,13,15) -24.0938 calculate D2E/DX2 analytically ! ! D44 D(10,13,15,7) -0.1703 calculate D2E/DX2 analytically ! ! D45 D(10,13,15,16) -170.6038 calculate D2E/DX2 analytically ! ! D46 D(14,13,15,7) 170.4955 calculate D2E/DX2 analytically ! ! D47 D(14,13,15,16) 0.0621 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443300 0.803933 -0.253447 2 1 0 1.165183 1.355285 -1.142577 3 1 0 1.834220 1.420328 0.545333 4 6 0 1.560491 -0.545172 -0.250709 5 1 0 2.064319 -1.078483 0.545579 6 1 0 1.392915 -1.136646 -1.142603 7 6 0 -0.288812 -1.454217 0.519821 8 1 0 0.065605 -1.020753 1.449344 9 1 0 -0.077345 -2.511961 0.433835 10 6 0 -0.573122 1.391906 0.513180 11 1 0 -0.565499 2.469227 0.417739 12 1 0 -0.130779 1.041095 1.439081 13 6 0 -1.318330 0.603480 -0.297768 14 1 0 -1.934084 1.034262 -1.087844 15 6 0 -1.176787 -0.832081 -0.293815 16 1 0 -1.694975 -1.379448 -1.081452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082539 0.000000 3 H 1.082040 1.816833 0.000000 4 C 1.354188 2.136220 2.138177 0.000000 5 H 2.137194 3.095407 2.509383 1.082746 0.000000 6 H 2.135178 2.502315 3.095480 1.083235 1.817725 7 C 2.949135 3.573649 3.573643 2.200000 2.383079 8 H 2.850793 3.684112 3.147080 2.313232 2.194307 9 H 3.712125 4.357125 4.373718 2.649409 2.579549 10 C 2.235931 2.400953 2.407724 2.981292 3.613858 11 H 2.694247 2.582772 2.622045 3.748767 4.417978 12 H 2.323493 2.905717 2.191763 2.869151 3.179530 13 C 2.769250 2.728873 3.364020 3.099875 3.870730 14 H 3.486544 3.116329 4.125097 3.925234 4.808221 15 C 3.089179 3.315085 3.852750 2.752611 3.357092 16 H 3.911715 3.957651 4.789613 3.461822 4.107323 6 7 8 9 10 6 H 0.000000 7 C 2.385940 0.000000 8 H 2.914339 1.085134 0.000000 9 H 2.557012 1.082097 1.809805 0.000000 10 C 3.605620 2.860296 2.665577 3.936022 0.000000 11 H 4.390031 3.934513 3.693570 5.005076 1.081567 12 H 3.705306 2.663944 2.071205 3.692910 1.084448 13 C 3.330561 2.441818 2.757863 3.432384 1.354469 14 H 3.973004 3.388810 3.828729 4.282369 2.131526 15 C 2.723338 1.355565 2.148892 2.135473 2.441674 16 H 3.098025 2.132360 3.103745 2.489057 3.388482 11 12 13 14 15 11 H 0.000000 12 H 1.808779 0.000000 13 C 2.135349 2.149053 0.000000 14 H 2.489765 3.104401 1.090388 0.000000 15 C 3.431999 2.757870 1.442527 2.164998 0.000000 16 H 4.282008 3.828684 2.165185 2.425533 1.090184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.443301 -0.803931 -0.253447 2 1 0 -1.165185 -1.355283 -1.142577 3 1 0 -1.834222 -1.420325 0.545333 4 6 0 -1.560490 0.545174 -0.250709 5 1 0 -2.064317 1.078486 0.545579 6 1 0 -1.392913 1.136648 -1.142603 7 6 0 0.288814 1.454217 0.519821 8 1 0 -0.065604 1.020753 1.449344 9 1 0 0.077349 2.511961 0.433835 10 6 0 0.573120 -1.391907 0.513180 11 1 0 0.565495 -2.469228 0.417739 12 1 0 0.130778 -1.041095 1.439081 13 6 0 1.318329 -0.603482 -0.297768 14 1 0 1.934083 -1.034265 -1.087844 15 6 0 1.176788 0.832079 -0.293815 16 1 0 1.694977 1.379446 -1.081452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3299047 3.7482734 2.3915934 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.727443881143 -1.519209332918 -0.478945706768 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.201880395190 -2.561114360747 -2.159157903301 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 H3 Shell 3 S 6 bf 6 - 6 -3.466177272191 -2.684026025412 1.030529733658 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 C4 Shell 4 SP 6 bf 7 - 10 -2.948899162439 1.030229955514 -0.473771636617 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 H5 Shell 5 S 6 bf 11 - 11 -3.900994671900 2.038043038808 1.030994606287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.632224831572 2.147953381338 -2.159207036181 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.545779479404 2.748071094123 0.982319040556 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -0.123972748585 1.928943795060 2.738862944774 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 0.146167596715 4.746918139295 0.819829049293 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 C10 Shell 10 SP 6 bf 19 - 22 1.083039892134 -2.630322677980 0.969769369307 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 H11 Shell 11 S 6 bf 23 - 23 1.068631623927 -4.666164304764 0.789412017458 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 H12 Shell 12 S 6 bf 24 - 24 0.247133705078 -1.967384778642 2.719468685472 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 C13 Shell 13 SP 6 bf 25 - 28 2.491281036180 -1.140415458176 -0.562700258704 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 H14 Shell 14 S 6 bf 29 - 29 3.654886307442 -1.954477110616 -2.055727522870 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 C15 Shell 15 SP 6 bf 30 - 33 2.223807375692 1.572402058034 -0.555230171301 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 H16 Shell 16 S 6 bf 34 - 34 3.203042247309 2.606774394105 -2.043648393428 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5246230787 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.107307211963 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.30D-04 Max=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.22D-05 Max=6.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.21D-05 Max=1.17D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.37D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.59D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=6.54D-08 Max=6.64D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.33D-08 Max=1.10D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=8.89D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05836 -0.95852 -0.93385 -0.80527 -0.75250 Alpha occ. eigenvalues -- -0.66092 -0.62071 -0.58869 -0.53735 -0.51550 Alpha occ. eigenvalues -- -0.50805 -0.46074 -0.45453 -0.43920 -0.42904 Alpha occ. eigenvalues -- -0.33775 -0.33329 Alpha virt. eigenvalues -- 0.01628 0.03900 0.09176 0.17594 0.19502 Alpha virt. eigenvalues -- 0.20988 0.21565 0.21703 0.21990 0.22149 Alpha virt. eigenvalues -- 0.22891 0.23595 0.23737 0.23862 0.24644 Alpha virt. eigenvalues -- 0.24658 0.24898 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05836 -0.95852 -0.93385 -0.80527 -0.75250 1 1 C 1S 0.27325 0.50944 -0.12397 -0.12078 -0.40921 2 1PX 0.03696 -0.04833 -0.03105 0.05062 -0.00467 3 1PY 0.06994 0.15284 0.06429 -0.06918 0.29065 4 1PZ 0.01207 -0.00202 -0.00799 0.05534 -0.00233 5 2 H 1S 0.11790 0.19058 -0.08287 -0.05318 -0.27627 6 3 H 1S 0.11281 0.20356 -0.08021 -0.01214 -0.29403 7 4 C 1S 0.27652 0.51795 0.07761 -0.10956 0.40979 8 1PX 0.04936 -0.02064 0.02358 0.03793 -0.05020 9 1PY -0.06023 -0.15275 0.08446 0.08480 0.28572 10 1PZ 0.01225 -0.00216 0.00973 0.05696 0.00121 11 5 H 1S 0.11457 0.20983 0.06173 -0.00443 0.29350 12 6 H 1S 0.11961 0.19688 0.06517 -0.04668 0.27631 13 7 C 1S 0.35521 -0.08810 0.47340 0.35955 -0.03329 14 1PX 0.04967 -0.10997 0.06296 -0.08040 -0.15473 15 1PY -0.09533 0.03168 0.00748 0.07907 0.01208 16 1PZ -0.06259 0.03888 -0.06803 0.12374 0.05850 17 8 H 1S 0.16475 -0.00286 0.17073 0.23398 0.04520 18 9 H 1S 0.12273 -0.01519 0.22152 0.21460 0.01270 19 10 C 1S 0.34915 -0.12874 -0.46731 0.36286 0.02424 20 1PX 0.03088 -0.10274 -0.05488 -0.06160 0.14839 21 1PY 0.10393 -0.05306 -0.00345 -0.09312 0.03925 22 1PZ -0.06152 0.04513 0.06589 0.12109 -0.06487 23 11 H 1S 0.11970 -0.03431 -0.21964 0.21574 -0.01480 24 12 H 1S 0.16238 -0.01766 -0.17147 0.23417 -0.05491 25 13 C 1S 0.41793 -0.30410 -0.29252 -0.27758 0.17484 26 1PX -0.09211 -0.00148 0.06251 -0.12678 0.03275 27 1PY 0.04939 -0.04797 0.21704 -0.22024 -0.10482 28 1PZ 0.06409 -0.02027 -0.07033 0.18381 0.00166 29 14 H 1S 0.13883 -0.12352 -0.13283 -0.19339 0.11417 30 15 C 1S 0.42015 -0.28000 0.31082 -0.28240 -0.16890 31 1PX -0.08231 -0.01995 -0.10193 -0.16660 -0.00588 32 1PY -0.06530 0.06270 0.19696 0.18705 -0.11170 33 1PZ 0.06428 -0.01420 0.07191 0.18428 -0.01068 34 16 H 1S 0.13974 -0.11286 0.14078 -0.19599 -0.10706 6 7 8 9 10 O O O O O Eigenvalues -- -0.66092 -0.62071 -0.58869 -0.53735 -0.51550 1 1 C 1S -0.14334 0.01995 -0.00447 -0.02432 0.00943 2 1PX 0.01319 0.00174 -0.18314 0.14318 0.03535 3 1PY 0.10134 -0.07357 -0.06022 -0.19896 0.56336 4 1PZ 0.03571 -0.13343 0.43721 -0.20998 -0.04927 5 2 H 1S -0.11887 0.11319 -0.24549 0.20162 -0.17270 6 3 H 1S -0.07989 -0.02576 0.28133 -0.05923 -0.26304 7 4 C 1S 0.14523 0.01176 -0.00403 -0.02432 0.01210 8 1PX -0.03177 -0.00921 -0.19197 0.10513 0.13506 9 1PY 0.09514 0.06827 0.02622 0.22138 -0.54801 10 1PZ -0.04651 -0.13286 0.43805 -0.20708 -0.04176 11 5 H 1S 0.07513 -0.03090 0.28254 -0.05834 -0.25727 12 6 H 1S 0.12483 0.10811 -0.24585 0.19974 -0.17804 13 7 C 1S -0.24266 0.06342 -0.00999 -0.00377 0.04007 14 1PX 0.16839 -0.00720 -0.09091 -0.26092 -0.00723 15 1PY -0.10213 0.35536 0.09110 0.02721 0.00839 16 1PZ -0.25501 -0.15011 0.14668 0.28811 0.17392 17 8 H 1S -0.24517 -0.15092 0.09872 0.23003 0.12700 18 9 H 1S -0.19114 0.26568 0.06044 0.04492 0.01219 19 10 C 1S 0.24362 0.05949 -0.00604 -0.00377 0.02874 20 1PX -0.14665 0.06257 -0.07279 -0.25153 -0.01168 21 1PY -0.13985 -0.34547 -0.10998 -0.07186 -0.11472 22 1PZ 0.24942 -0.15557 0.14732 0.28972 0.15197 23 11 H 1S 0.19548 0.26134 0.06360 0.03977 0.08395 24 12 H 1S 0.24174 -0.15353 0.10111 0.23356 0.08847 25 13 C 1S -0.27874 -0.00263 0.02124 -0.01499 -0.02000 26 1PX -0.08525 0.15532 0.18553 0.12986 0.15512 27 1PY 0.14675 -0.29180 0.05923 0.29605 0.01029 28 1PZ 0.11928 -0.23213 -0.14177 -0.18772 -0.08135 29 14 H 1S -0.25366 0.24121 0.13621 0.06305 0.09597 30 15 C 1S 0.27906 -0.00642 0.02610 -0.01760 -0.00842 31 1PX 0.05432 0.09448 0.19625 0.18623 0.12281 32 1PY 0.16511 0.31591 -0.01812 -0.26459 0.01477 33 1PZ -0.12241 -0.22828 -0.14467 -0.19013 -0.03466 34 16 H 1S 0.25676 0.23745 0.14165 0.06205 0.06476 11 12 13 14 15 O O O O O Eigenvalues -- -0.50805 -0.46074 -0.45453 -0.43920 -0.42904 1 1 C 1S 0.01500 0.00572 0.02077 0.00744 -0.00423 2 1PX 0.00687 0.08342 -0.29524 -0.14779 0.16818 3 1PY 0.06027 -0.00173 -0.08398 0.04728 0.01953 4 1PZ 0.02870 -0.24727 -0.17490 -0.03525 -0.39718 5 2 H 1S -0.03987 0.18575 0.07889 -0.02191 0.29261 6 3 H 1S -0.00524 -0.17638 0.02824 -0.00010 -0.30275 7 4 C 1S -0.01256 -0.00456 0.02107 0.00512 0.00420 8 1PX 0.00824 -0.10050 -0.30540 -0.14162 -0.16963 9 1PY -0.06124 -0.01081 0.03298 -0.07320 -0.01249 10 1PZ -0.03703 0.23324 -0.19235 -0.02719 0.39746 11 5 H 1S -0.04925 0.17791 0.02051 0.00669 0.30299 12 6 H 1S 0.00037 -0.17703 0.09414 -0.02855 -0.29368 13 7 C 1S -0.04718 -0.04236 0.00087 0.00692 0.00086 14 1PX -0.12390 -0.11169 0.31184 0.01751 0.10337 15 1PY 0.47904 -0.07633 0.01140 0.32914 0.07883 16 1PZ -0.06142 0.31675 0.23590 -0.06140 -0.19726 17 8 H 1S -0.15289 0.23356 0.06713 -0.17714 -0.16419 18 9 H 1S 0.34267 -0.08628 -0.05430 0.27337 0.05958 19 10 C 1S 0.05430 0.04201 -0.00056 0.00658 -0.00103 20 1PX 0.03228 0.14108 0.29388 0.07324 -0.11685 21 1PY 0.48263 -0.04971 0.04785 -0.31645 0.06533 22 1PZ 0.09814 -0.30577 0.24750 -0.05944 0.19826 23 11 H 1S -0.33400 0.08422 -0.05741 0.27033 -0.06732 24 12 H 1S 0.17363 -0.23193 0.07535 -0.17247 0.16702 25 13 C 1S 0.05373 -0.07474 0.02318 0.05094 0.02025 26 1PX -0.14311 -0.23432 0.34548 -0.03657 0.10838 27 1PY -0.00559 -0.00769 -0.08859 0.41679 0.01392 28 1PZ 0.22226 0.22287 0.27235 0.16421 -0.12699 29 14 H 1S -0.14591 -0.27946 0.04256 -0.22681 0.14203 30 15 C 1S -0.05641 0.07661 0.02065 0.05030 -0.02082 31 1PX 0.17170 0.24640 0.30905 0.04334 -0.11029 32 1PY 0.03140 0.04558 0.15155 -0.41677 0.00499 33 1PZ -0.22833 -0.20666 0.28983 0.16882 0.12497 34 16 H 1S 0.16164 0.27928 0.02550 -0.23234 -0.13586 16 17 18 19 20 O O V V V Eigenvalues -- -0.33775 -0.33329 0.01628 0.03900 0.09176 1 1 C 1S 0.06974 -0.00947 0.02819 -0.04048 0.03777 2 1PX 0.42048 0.35887 0.16912 -0.53173 0.33326 3 1PY -0.04963 0.02532 -0.01346 -0.00280 -0.00354 4 1PZ 0.14289 0.16438 0.06981 -0.20845 0.13571 5 2 H 1S 0.05427 -0.04330 0.02870 0.02571 0.00163 6 3 H 1S 0.02782 -0.01826 0.03389 0.03405 0.00293 7 4 C 1S 0.03814 0.06380 0.02359 0.04831 -0.04192 8 1PX 0.52324 0.10673 0.09194 0.53643 -0.33454 9 1PY 0.10536 0.07357 0.03153 0.09714 -0.06457 10 1PZ 0.21666 0.01666 0.04161 0.21454 -0.13944 11 5 H 1S 0.00218 0.03538 0.04036 -0.03243 -0.00453 12 6 H 1S -0.00380 0.06976 0.03330 -0.02400 -0.00279 13 7 C 1S -0.02748 -0.06176 -0.05313 -0.01621 0.03514 14 1PX -0.11124 0.44173 0.45949 -0.05296 -0.33951 15 1PY -0.01294 0.18881 0.15937 -0.00613 -0.11339 16 1PZ -0.12605 0.25337 0.30219 -0.04277 -0.19733 17 8 H 1S -0.07277 -0.05182 0.01723 -0.05585 -0.01279 18 9 H 1S 0.00257 0.03543 0.00644 -0.00096 0.01779 19 10 C 1S -0.06162 0.01416 -0.05128 0.01081 -0.03129 20 1PX 0.31135 -0.37898 0.47702 0.11280 0.34296 21 1PY -0.08774 0.05600 -0.06996 -0.00412 -0.04531 22 1PZ 0.12899 -0.25771 0.29964 0.08197 0.19183 23 11 H 1S 0.03252 -0.01882 0.00523 -0.00151 -0.01742 24 12 H 1S -0.08398 -0.02352 0.00967 0.05466 0.01284 25 13 C 1S 0.00470 0.00193 -0.00511 -0.01525 -0.04945 26 1PX 0.38211 -0.11982 -0.28037 -0.31533 -0.33222 27 1PY 0.01805 0.01547 0.01945 -0.02633 -0.03316 28 1PZ 0.33571 -0.13809 -0.23143 -0.24946 -0.29453 29 14 H 1S -0.03199 0.02999 -0.02410 0.00574 0.00508 30 15 C 1S 0.00513 0.00286 -0.00624 0.01496 0.05033 31 1PX 0.14500 0.36702 -0.29926 0.28252 0.33459 32 1PY 0.00321 0.06879 -0.07574 0.02611 0.03236 33 1PZ 0.09800 0.34807 -0.25314 0.22160 0.29802 34 16 H 1S 0.00449 -0.04251 -0.02352 -0.00900 -0.00404 21 22 23 24 25 V V V V V Eigenvalues -- 0.17594 0.19502 0.20988 0.21565 0.21703 1 1 C 1S 0.00518 0.00870 -0.02408 0.10847 0.02020 2 1PX -0.00136 0.00491 0.15977 0.00540 0.01121 3 1PY 0.00587 -0.00626 0.03527 0.60035 -0.00161 4 1PZ 0.00119 -0.00316 -0.39466 0.01118 -0.05362 5 2 H 1S -0.00018 -0.01425 -0.36391 0.22134 -0.06827 6 3 H 1S 0.00283 0.00074 0.40794 0.23277 0.04225 7 4 C 1S -0.00459 0.00820 -0.02493 -0.10143 0.01588 8 1PX -0.00014 0.00452 0.16839 -0.11304 0.00478 9 1PY 0.00631 0.00618 -0.00678 0.59489 0.03119 10 1PZ -0.00050 -0.00379 -0.40237 -0.00973 -0.05607 11 5 H 1S -0.00422 0.00138 0.41569 -0.24031 0.03189 12 6 H 1S 0.00029 -0.01353 -0.36860 -0.22736 -0.08050 13 7 C 1S -0.01237 -0.10028 -0.03042 0.05124 0.14115 14 1PX -0.10422 -0.20253 -0.01967 -0.01919 0.16625 15 1PY 0.17867 0.00810 0.05217 0.00345 -0.42189 16 1PZ -0.00257 0.30791 -0.00926 0.04675 0.00209 17 8 H 1S 0.08563 -0.25650 0.03939 -0.07765 -0.22805 18 9 H 1S -0.24180 0.07088 -0.03208 -0.03786 0.32085 19 10 C 1S 0.01216 -0.09806 -0.02933 -0.05176 0.12979 20 1PX 0.06581 -0.19470 -0.00666 0.01480 0.07345 21 1PY 0.19214 -0.04952 -0.05343 -0.01615 0.43238 22 1PZ 0.00610 0.30128 -0.01254 -0.04419 0.01078 23 11 H 1S 0.23958 0.06794 -0.03156 0.01602 0.31861 24 12 H 1S -0.08669 -0.25209 0.04110 0.08389 -0.22365 25 13 C 1S 0.21442 0.01424 0.03454 0.03760 -0.23248 26 1PX -0.04040 -0.26203 -0.00847 0.02917 0.09103 27 1PY 0.58097 -0.05600 -0.02467 -0.01184 0.15889 28 1PZ -0.02161 0.29609 0.01212 -0.01864 -0.11131 29 14 H 1S 0.08138 0.35526 -0.01975 -0.06560 0.10352 30 15 C 1S -0.21274 0.01998 0.03701 -0.02576 -0.25690 31 1PX -0.07646 -0.27138 -0.01490 -0.03183 0.12749 32 1PY 0.57814 0.00022 0.02346 -0.01139 -0.13163 33 1PZ 0.02665 0.29717 0.01407 0.02254 -0.11716 34 16 H 1S -0.08049 0.35412 -0.02002 0.05964 0.11364 26 27 28 29 30 V V V V V Eigenvalues -- 0.21990 0.22149 0.22891 0.23595 0.23737 1 1 C 1S -0.00518 0.07070 0.08009 0.03172 -0.50122 2 1PX -0.01445 -0.02131 0.00082 -0.00809 0.10274 3 1PY -0.02545 0.11351 -0.06929 -0.02688 -0.14105 4 1PZ 0.00286 0.01603 -0.01478 0.01796 -0.08454 5 2 H 1S -0.00558 0.01802 -0.09356 -0.02383 0.20499 6 3 H 1S -0.01507 -0.00127 -0.05827 -0.05459 0.36428 7 4 C 1S 0.00519 -0.07097 0.09301 -0.03959 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0.31725 14 1PX 0.13328 -0.02490 -0.02308 -0.02510 15 1PY 0.13756 -0.00945 -0.02600 -0.10920 16 1PZ -0.23789 0.03316 0.04206 0.15671 17 8 H 1S 0.17680 -0.07283 -0.10732 -0.38607 18 9 H 1S -0.18411 -0.03710 -0.03558 -0.09985 19 10 C 1S 0.11458 0.04808 0.05509 -0.33276 20 1PX 0.16126 -0.01749 -0.02962 0.05287 21 1PY -0.13127 0.01566 0.00446 -0.10353 22 1PZ -0.24535 0.02493 0.03415 -0.16361 23 11 H 1S -0.21465 -0.01752 -0.03743 0.10786 24 12 H 1S 0.18129 -0.06638 -0.07478 0.40431 25 13 C 1S -0.30316 -0.00614 0.00808 -0.03331 26 1PX -0.07628 0.01923 0.01714 -0.19723 27 1PY 0.24828 -0.00658 0.00284 0.02521 28 1PZ 0.11387 -0.01441 -0.00651 0.26059 29 14 H 1S 0.37930 -0.01396 -0.01896 0.25820 30 15 C 1S -0.31104 0.01253 -0.00041 0.03413 31 1PX -0.02863 0.02201 0.03492 0.18377 32 1PY -0.24118 0.00092 0.01380 0.06481 33 1PZ 0.11317 -0.01631 -0.03264 -0.25623 34 16 H 1S 0.37892 -0.02927 -0.03674 -0.25499 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11792 2 1PX -0.00099 1.02521 3 1PY -0.06287 0.00317 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0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06728 17 8 H 1S 0.00000 0.84701 18 9 H 1S 0.00000 0.00000 0.86175 19 10 C 1S 0.00000 0.00000 0.00000 1.12326 20 1PX 0.00000 0.00000 0.00000 0.00000 1.00271 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.09221 22 1PZ 0.00000 1.06891 23 11 H 1S 0.00000 0.00000 0.86131 24 12 H 1S 0.00000 0.00000 0.00000 0.84680 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.10231 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00893 27 1PY 0.00000 0.98339 28 1PZ 0.00000 0.00000 1.04285 29 14 H 1S 0.00000 0.00000 0.00000 0.86321 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10253 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PX 1.00197 32 1PY 0.00000 0.99311 33 1PZ 0.00000 0.00000 1.04535 34 16 H 1S 0.00000 0.00000 0.00000 0.86283 Gross orbital populations: 1 1 1 C 1S 1.11792 2 1PX 1.02521 3 1PY 1.02865 4 1PZ 1.11804 5 2 H 1S 0.85433 6 3 H 1S 0.86157 7 4 C 1S 1.11773 8 1PX 1.02410 9 1PY 1.02727 10 1PZ 1.11704 11 5 H 1S 0.86149 12 6 H 1S 0.85458 13 7 C 1S 1.12339 14 1PX 0.99460 15 1PY 1.09633 16 1PZ 1.06728 17 8 H 1S 0.84701 18 9 H 1S 0.86175 19 10 C 1S 1.12326 20 1PX 1.00271 21 1PY 1.09221 22 1PZ 1.06891 23 11 H 1S 0.86131 24 12 H 1S 0.84680 25 13 C 1S 1.10231 26 1PX 1.00893 27 1PY 0.98339 28 1PZ 1.04285 29 14 H 1S 0.86321 30 15 C 1S 1.10253 31 1PX 1.00197 32 1PY 0.99311 33 1PZ 1.04535 34 16 H 1S 0.86283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289823 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854327 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861573 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286141 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861494 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854581 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.281596 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847014 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861754 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.287094 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861311 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846804 13 C 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 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.137480 0.000000 0.000000 0.000000 14 H 0.000000 0.863211 0.000000 0.000000 15 C 0.000000 0.000000 4.142961 0.000000 16 H 0.000000 0.000000 0.000000 0.862834 Mulliken charges: 1 1 C -0.289823 2 H 0.145673 3 H 0.138427 4 C -0.286141 5 H 0.138506 6 H 0.145419 7 C -0.281596 8 H 0.152986 9 H 0.138246 10 C -0.287094 11 H 0.138689 12 H 0.153196 13 C -0.137480 14 H 0.136789 15 C -0.142961 16 H 0.137166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005723 4 C -0.002217 7 C 0.009636 10 C 0.004790 13 C -0.000691 15 C -0.005795 APT charges: 1 1 C -0.289823 2 H 0.145673 3 H 0.138427 4 C -0.286141 5 H 0.138506 6 H 0.145419 7 C -0.281596 8 H 0.152986 9 H 0.138246 10 C -0.287094 11 H 0.138689 12 H 0.153196 13 C -0.137480 14 H 0.136789 15 C -0.142961 16 H 0.137166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005723 4 C -0.002217 7 C 0.009636 10 C 0.004790 13 C -0.000691 15 C -0.005795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2928 Y= -0.0029 Z= 0.1278 Tot= 0.3194 N-N= 1.435246230787D+02 E-N=-2.450237893502D+02 KE=-2.102234298526D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058358 -1.073018 2 O -0.958516 -0.975038 3 O -0.933846 -0.943611 4 O -0.805272 -0.816391 5 O -0.752498 -0.778692 6 O -0.660916 -0.681790 7 O -0.620707 -0.612006 8 O -0.588688 -0.586063 9 O -0.537350 -0.502522 10 O -0.515503 -0.491104 11 O -0.508054 -0.504880 12 O -0.460736 -0.479385 13 O -0.454526 -0.446641 14 O -0.439202 -0.446944 15 O -0.429039 -0.459883 16 O -0.337750 -0.357094 17 O -0.333288 -0.356110 18 V 0.016284 -0.262884 19 V 0.039004 -0.251879 20 V 0.091761 -0.219979 21 V 0.175938 -0.176309 22 V 0.195020 -0.202120 23 V 0.209882 -0.237618 24 V 0.215646 -0.162524 25 V 0.217029 -0.196146 26 V 0.219899 -0.164823 27 V 0.221489 -0.240946 28 V 0.228913 -0.244733 29 V 0.235947 -0.196303 30 V 0.237369 -0.234366 31 V 0.238619 -0.202930 32 V 0.246442 -0.209421 33 V 0.246578 -0.217763 34 V 0.248984 -0.209233 Total kinetic energy from orbitals=-2.102234298526D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.429 -1.462 56.396 -12.825 -1.268 26.128 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 0.018342153 -0.005302374 -0.006947435 2 1 -0.000001191 -0.000001651 -0.000020700 3 1 -0.000023742 -0.000016682 -0.000002341 4 6 0.018720205 0.009186578 -0.007793780 5 1 0.000025758 -0.000000447 0.000004407 6 1 -0.000007304 -0.000004543 -0.000011055 7 6 -0.018710987 -0.009220384 0.007842178 8 1 -0.000009096 0.000016266 -0.000009099 9 1 -0.000005697 -0.000010011 -0.000018608 10 6 -0.018301637 0.005364020 0.006997063 11 1 -0.000007972 0.000012390 -0.000015029 12 1 0.000006507 -0.000014603 0.000007167 13 6 -0.000015998 0.000001294 -0.000015531 14 1 0.000004022 -0.000005665 0.000000386 15 6 -0.000013607 -0.000010113 -0.000023584 16 1 -0.000001413 0.000005926 0.000005963 ------------------------------------------------------------------- Cartesian Forces: Max 0.018720205 RMS 0.006153762 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016714382 RMS 0.002641365 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01195 0.00168 0.00601 0.00828 0.01042 Eigenvalues --- 0.01147 0.01333 0.01494 0.01562 0.01872 Eigenvalues --- 0.02106 0.02309 0.02539 0.02618 0.03018 Eigenvalues --- 0.03358 0.03955 0.04328 0.04611 0.05396 Eigenvalues --- 0.05832 0.05989 0.06600 0.08092 0.09146 Eigenvalues --- 0.10758 0.10981 0.12118 0.21829 0.22724 Eigenvalues --- 0.25012 0.26103 0.26433 0.27093 0.27243 Eigenvalues --- 0.27357 0.27687 0.27935 0.40332 0.60919 Eigenvalues --- 0.62386 0.70211 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D34 D1 1 -0.50878 -0.48813 -0.24393 0.22525 -0.19036 D42 D6 D35 A23 D31 1 -0.18726 0.18488 0.17126 -0.15704 -0.14745 RFO step: Lambda0=1.606047302D-02 Lambda=-4.49215370D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.02706944 RMS(Int)= 0.00149980 Iteration 2 RMS(Cart)= 0.00118546 RMS(Int)= 0.00085765 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00085764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04570 0.00002 0.00000 0.00093 0.00093 2.04663 R2 2.04476 -0.00002 0.00000 0.00049 0.00049 2.04525 R3 2.55904 -0.00105 0.00000 0.02504 0.02484 2.58388 R4 4.22530 0.01671 0.00000 -0.15769 -0.15760 4.06769 R5 4.39077 0.00342 0.00000 -0.01130 -0.01148 4.37929 R6 2.04609 -0.00118 0.00000 0.00031 0.00040 2.04649 R7 2.04702 0.00001 0.00000 0.00135 0.00135 2.04837 R8 4.15740 0.01607 0.00000 -0.15178 -0.15197 4.00543 R9 4.37137 0.00415 0.00000 -0.01337 -0.01348 4.35790 R10 4.14664 0.00209 0.00000 0.06917 0.06897 4.21561 R11 2.05061 -0.00001 0.00000 0.00010 0.00058 2.05118 R12 2.04487 0.00001 0.00000 0.00165 0.00165 2.04652 R13 2.56165 0.00069 0.00000 0.02155 0.02159 2.58324 R14 2.04387 0.00001 0.00000 0.00124 0.00124 2.04511 R15 2.04931 -0.00067 0.00000 -0.00008 0.00031 2.04962 R16 2.55958 0.00049 0.00000 0.02076 0.02094 2.58051 R17 2.06053 0.00000 0.00000 -0.00107 -0.00107 2.05946 R18 2.72598 0.00109 0.00000 -0.02907 -0.02887 2.69711 R19 2.06015 -0.00001 0.00000 -0.00116 -0.00116 2.05899 A1 1.99216 0.00001 0.00000 0.00115 -0.00241 1.98975 A2 2.13093 -0.00070 0.00000 -0.01615 -0.01832 2.11261 A3 1.48668 0.00102 0.00000 0.06611 0.06712 1.55381 A4 1.95224 -0.00014 0.00000 0.07190 0.07167 2.02391 A5 2.13502 0.00076 0.00000 -0.01139 -0.01285 2.12217 A6 1.49362 0.00018 0.00000 0.04703 0.04765 1.54127 A7 1.21201 0.00036 0.00000 0.04314 0.04288 1.25489 A8 1.91700 -0.00136 0.00000 0.00006 -0.00035 1.91665 A9 1.73031 -0.00007 0.00000 -0.00439 -0.00321 1.72710 A10 2.13230 0.00091 0.00000 -0.01163 -0.01275 2.11955 A11 2.12813 -0.00069 0.00000 -0.01718 -0.01944 2.10868 A12 1.91730 -0.00069 0.00000 0.00392 0.00369 1.92100 A13 1.72175 0.00051 0.00000 0.00190 0.00266 1.72441 A14 1.99168 -0.00004 0.00000 -0.00060 -0.00439 1.98729 A15 1.50078 -0.00077 0.00000 0.04586 0.04616 1.54695 A16 1.50346 0.00079 0.00000 0.06336 0.06432 1.56778 A17 1.97456 -0.00021 0.00000 0.06803 0.06798 2.04253 A18 1.78421 -0.00005 0.00000 -0.01047 -0.01068 1.77353 A19 1.72215 0.00331 0.00000 0.03642 0.03676 1.75891 A20 1.97654 -0.00032 0.00000 -0.00147 -0.00273 1.97381 A21 2.14691 0.00100 0.00000 -0.00869 -0.01162 2.13528 A22 2.12815 -0.00026 0.00000 -0.01358 -0.01404 2.11411 A23 1.50493 0.00560 0.00000 -0.05861 -0.05809 1.44684 A24 1.79807 -0.00049 0.00000 -0.02267 -0.02287 1.77520 A25 1.70906 0.00350 0.00000 0.03617 0.03653 1.74559 A26 1.97653 -0.00015 0.00000 -0.00075 -0.00237 1.97415 A27 2.13040 -0.00005 0.00000 -0.01097 -0.01119 2.11921 A28 2.14993 0.00075 0.00000 -0.00785 -0.00981 2.14012 A29 2.11128 0.00000 0.00000 -0.00671 -0.00662 2.10466 A30 2.12193 -0.00004 0.00000 -0.01312 -0.01369 2.10825 A31 2.03819 0.00011 0.00000 0.01577 0.01590 2.05409 A32 2.12076 0.00017 0.00000 -0.01326 -0.01397 2.10679 A33 2.11131 -0.00008 0.00000 -0.00680 -0.00660 2.10471 A34 2.03873 -0.00001 0.00000 0.01587 0.01603 2.05476 D1 2.87387 0.00086 0.00000 -0.12983 -0.12926 2.74461 D2 0.01321 0.00004 0.00000 0.00048 0.00042 0.01363 D3 -1.69880 -0.00018 0.00000 -0.07438 -0.07419 -1.77300 D4 -2.15567 0.00029 0.00000 -0.08091 -0.08025 -2.23592 D5 -0.01495 0.00054 0.00000 0.00085 0.00089 -0.01406 D6 -2.87561 -0.00027 0.00000 0.13116 0.13057 -2.74504 D7 1.69557 -0.00050 0.00000 0.05629 0.05595 1.75152 D8 1.23869 -0.00002 0.00000 0.04976 0.04989 1.28859 D9 -1.71742 0.00091 0.00000 -0.05361 -0.05328 -1.77070 D10 1.70510 0.00010 0.00000 0.07670 0.07641 1.78151 D11 -0.00691 -0.00012 0.00000 0.00183 0.00179 -0.00512 D12 -0.46378 0.00035 0.00000 -0.00470 -0.00427 -0.46805 D13 -1.26099 0.00019 0.00000 -0.04804 -0.04807 -1.30906 D14 2.16153 -0.00062 0.00000 0.08227 0.08161 2.24315 D15 0.44952 -0.00084 0.00000 0.00740 0.00700 0.45652 D16 -0.00735 -0.00037 0.00000 0.00087 0.00094 -0.00641 D17 -0.95716 -0.00004 0.00000 0.01719 0.01699 -0.94017 D18 1.23518 0.00108 0.00000 0.01159 0.01082 1.24600 D19 1.04510 -0.00018 0.00000 0.00412 0.00529 1.05039 D20 -3.04574 0.00094 0.00000 -0.00148 -0.00088 -3.04663 D21 -3.09412 0.00051 0.00000 0.00976 0.01022 -3.08390 D22 -0.90178 0.00163 0.00000 0.00416 0.00405 -0.89773 D23 3.10607 -0.00052 0.00000 -0.01311 -0.01343 3.09263 D24 0.91589 -0.00146 0.00000 -0.00854 -0.00836 0.90753 D25 -1.03330 0.00006 0.00000 -0.00738 -0.00795 -1.04124 D26 3.05971 -0.00088 0.00000 -0.00280 -0.00287 3.05684 D27 0.96569 0.00002 0.00000 -0.01969 -0.01945 0.94625 D28 -1.22448 -0.00092 0.00000 -0.01511 -0.01437 -1.23885 D29 -0.92641 -0.00149 0.00000 0.03976 0.04113 -0.88527 D30 1.33916 -0.00115 0.00000 0.01759 0.01804 1.35720 D31 -2.06565 0.00049 0.00000 -0.08120 -0.08079 -2.14645 D32 -1.06480 0.00139 0.00000 0.02912 0.02860 -1.03620 D33 1.90293 0.00196 0.00000 0.00151 0.00133 1.90427 D34 0.43665 -0.00263 0.00000 0.12654 0.12614 0.56279 D35 -2.87881 -0.00206 0.00000 0.09893 0.09887 -2.77994 D36 -2.99051 -0.00084 0.00000 0.02120 0.02123 -2.96928 D37 -0.02278 -0.00027 0.00000 -0.00640 -0.00603 -0.02882 D38 -1.92405 -0.00195 0.00000 0.00794 0.00816 -1.91589 D39 1.04786 -0.00141 0.00000 -0.01956 -0.01897 1.02889 D40 0.01030 -0.00005 0.00000 0.00169 0.00158 0.01188 D41 2.98221 0.00049 0.00000 -0.02581 -0.02556 2.95666 D42 2.89076 0.00263 0.00000 -0.09388 -0.09384 2.79691 D43 -0.42052 0.00317 0.00000 -0.12138 -0.12098 -0.54149 D44 -0.00297 0.00008 0.00000 -0.00495 -0.00489 -0.00787 D45 -2.97760 -0.00046 0.00000 0.02358 0.02367 -2.95393 D46 2.97571 0.00059 0.00000 -0.03330 -0.03325 2.94245 D47 0.00108 0.00005 0.00000 -0.00477 -0.00469 -0.00361 Item Value Threshold Converged? Maximum Force 0.016714 0.000450 NO RMS Force 0.002641 0.000300 NO Maximum Displacement 0.096325 0.001800 NO RMS Displacement 0.027237 0.001200 NO Predicted change in Energy= 6.119397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401783 0.809637 -0.236201 2 1 0 1.192364 1.349413 -1.151485 3 1 0 1.838990 1.419012 0.544108 4 6 0 1.520225 -0.552549 -0.232284 5 1 0 2.067489 -1.069760 0.546039 6 1 0 1.419236 -1.121396 -1.149431 7 6 0 -0.260725 -1.435228 0.503736 8 1 0 0.035779 -1.030926 1.466443 9 1 0 -0.040125 -2.490412 0.400045 10 6 0 -0.540762 1.375317 0.498588 11 1 0 -0.514526 2.451065 0.383311 12 1 0 -0.162125 1.040643 1.458279 13 6 0 -1.331417 0.593467 -0.294063 14 1 0 -1.949366 1.039554 -1.073073 15 6 0 -1.193884 -0.827132 -0.288788 16 1 0 -1.716635 -1.389950 -1.061529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083032 0.000000 3 H 1.082298 1.816041 0.000000 4 C 1.367332 2.137728 2.142767 0.000000 5 H 2.141774 3.082179 2.499240 1.082955 0.000000 6 H 2.136161 2.481203 3.081873 1.083948 1.815907 7 C 2.889786 3.550415 3.543603 2.119583 2.357104 8 H 2.855283 3.722533 3.178753 2.306100 2.230806 9 H 3.657080 4.320940 4.339979 2.567069 2.545899 10 C 2.152531 2.393143 2.380589 2.915220 3.575419 11 H 2.598138 2.546116 2.574884 3.679791 4.369151 12 H 2.317420 2.956492 2.232339 2.868199 3.202680 13 C 2.742346 2.770577 3.381647 3.073927 3.876165 14 H 3.461708 3.157947 4.136534 3.908936 4.817245 15 C 3.069082 3.343018 3.864868 2.728548 3.375256 16 H 3.904342 3.996809 4.807371 3.444728 4.123881 6 7 8 9 10 6 H 0.000000 7 C 2.377756 0.000000 8 H 2.960564 1.085440 0.000000 9 H 2.530774 1.082972 1.809161 0.000000 10 C 3.576469 2.824467 2.656907 3.899257 0.000000 11 H 4.341798 3.896433 3.687855 4.964225 1.082225 12 H 3.738351 2.655336 2.081017 3.688236 1.084610 13 C 3.352387 2.428676 2.758126 3.414605 1.365548 14 H 4.002876 3.385614 3.831035 4.275036 2.137059 15 C 2.766892 1.366989 2.152775 2.138259 2.428438 16 H 3.148577 2.138172 3.096853 2.481512 3.385757 11 12 13 14 15 11 H 0.000000 12 H 1.808046 0.000000 13 C 2.139350 2.153581 0.000000 14 H 2.484388 3.098705 1.089822 0.000000 15 C 3.414647 2.757779 1.427250 2.161104 0.000000 16 H 4.276217 3.830629 2.161329 2.440653 1.089571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.424302 -0.775048 -0.253313 2 1 0 -1.218315 -1.319759 -1.166449 3 1 0 -1.884927 -1.373492 0.521966 4 6 0 -1.509070 0.589650 -0.250207 5 1 0 -2.051841 1.120167 0.522284 6 1 0 -1.384049 1.155903 -1.165998 7 6 0 0.285019 1.427969 0.505503 8 1 0 -0.031875 1.031041 1.464776 9 1 0 0.091715 2.488292 0.399785 10 6 0 0.495533 -1.388640 0.502417 11 1 0 0.443973 -2.463401 0.386481 12 1 0 0.114837 -1.044787 1.458039 13 6 0 1.313876 -0.626509 -0.281288 14 1 0 1.929072 -1.087672 -1.053670 15 6 0 1.211452 0.797055 -0.277012 16 1 0 1.756357 1.346843 -1.043808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4073572 3.8340905 2.4367432 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0039475657 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Lab Y3\Exercise 1\TS_Freeze_OptFreq2_jmol_PM6_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.000050 0.005606 0.012181 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112656522714 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0054 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 0.008893349 0.002057270 -0.003833395 2 1 -0.001039977 0.000371250 0.000126573 3 1 -0.000467667 0.000143114 0.000509199 4 6 0.010050304 -0.000077474 -0.004503696 5 1 -0.000188000 -0.000178528 0.000573435 6 1 -0.000977368 -0.000550566 0.000111256 7 6 -0.006598264 -0.007267926 0.006202044 8 1 0.000028313 0.000372794 0.000336718 9 1 -0.000027817 -0.000159509 0.000113425 10 6 -0.006171825 0.005673784 0.005359127 11 1 -0.000317736 0.000170860 0.000123796 12 1 -0.000021551 -0.000403501 0.000383563 13 6 -0.000809417 -0.005392134 -0.002712722 14 1 -0.000312901 -0.000177021 0.000121852 15 6 -0.001754646 0.005298452 -0.002986377 16 1 -0.000284796 0.000119134 0.000075202 ------------------------------------------------------------------- Cartesian Forces: Max 0.010050304 RMS 0.003337599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006924079 RMS 0.001404261 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03011 0.00168 0.00605 0.00829 0.01046 Eigenvalues --- 0.01162 0.01343 0.01496 0.01562 0.01871 Eigenvalues --- 0.02105 0.02303 0.02605 0.02636 0.03013 Eigenvalues --- 0.03359 0.03954 0.04383 0.04688 0.05392 Eigenvalues --- 0.05827 0.06063 0.06582 0.08068 0.09178 Eigenvalues --- 0.10751 0.10974 0.12112 0.21804 0.22706 Eigenvalues --- 0.24998 0.26102 0.26431 0.27089 0.27240 Eigenvalues --- 0.27353 0.27686 0.27934 0.40133 0.60909 Eigenvalues --- 0.62374 0.69862 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D34 D42 1 0.52963 0.50111 0.23629 -0.21004 0.19494 D1 D35 D6 A23 R9 1 0.17548 -0.17163 -0.16951 0.16496 0.12999 RFO step: Lambda0=2.597226512D-03 Lambda=-7.25917814D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01912853 RMS(Int)= 0.00076057 Iteration 2 RMS(Cart)= 0.00056465 RMS(Int)= 0.00042701 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00042701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04663 0.00028 0.00000 0.00049 0.00049 2.04713 R2 2.04525 0.00026 0.00000 0.00108 0.00108 2.04633 R3 2.58388 0.00464 0.00000 0.03236 0.03233 2.61622 R4 4.06769 0.00692 0.00000 -0.12601 -0.12590 3.94179 R5 4.37929 0.00200 0.00000 0.02119 0.02077 4.40006 R6 2.04649 0.00001 0.00000 0.00116 0.00113 2.04762 R7 2.04837 0.00029 0.00000 0.00028 0.00028 2.04865 R8 4.00543 0.00678 0.00000 -0.10132 -0.10126 3.90417 R9 4.35790 0.00217 0.00000 0.03333 0.03283 4.39073 R10 4.21561 0.00108 0.00000 0.10013 0.10029 4.31590 R11 2.05118 0.00010 0.00000 0.00089 0.00152 2.05270 R12 2.04652 0.00014 0.00000 0.00009 0.00009 2.04661 R13 2.58324 0.00437 0.00000 0.02872 0.02876 2.61199 R14 2.04511 0.00015 0.00000 0.00020 0.00020 2.04530 R15 2.04962 -0.00010 0.00000 0.00159 0.00227 2.05189 R16 2.58051 0.00422 0.00000 0.02862 0.02861 2.60913 R17 2.05946 0.00002 0.00000 -0.00019 -0.00019 2.05928 R18 2.69711 -0.00219 0.00000 -0.03907 -0.03904 2.65807 R19 2.05899 0.00002 0.00000 -0.00020 -0.00020 2.05879 A1 1.98975 -0.00010 0.00000 0.00059 -0.00074 1.98901 A2 2.11261 -0.00012 0.00000 -0.01012 -0.01101 2.10160 A3 1.55381 0.00007 0.00000 0.03549 0.03616 1.58996 A4 2.02391 -0.00034 0.00000 0.03754 0.03716 2.06107 A5 2.12217 0.00045 0.00000 -0.01539 -0.01599 2.10619 A6 1.54127 -0.00005 0.00000 0.03266 0.03266 1.57393 A7 1.25489 0.00003 0.00000 0.03339 0.03369 1.28858 A8 1.91665 -0.00065 0.00000 0.00296 0.00288 1.91953 A9 1.72710 -0.00013 0.00000 -0.00338 -0.00280 1.72430 A10 2.11955 0.00054 0.00000 -0.01571 -0.01624 2.10331 A11 2.10868 -0.00009 0.00000 -0.00943 -0.01015 2.09853 A12 1.92100 -0.00052 0.00000 0.00013 0.00011 1.92110 A13 1.72441 0.00003 0.00000 -0.00132 -0.00087 1.72354 A14 1.98729 -0.00010 0.00000 -0.00004 -0.00129 1.98600 A15 1.54695 -0.00042 0.00000 0.03606 0.03605 1.58300 A16 1.56778 0.00003 0.00000 0.03112 0.03166 1.59944 A17 2.04253 -0.00036 0.00000 0.02993 0.02962 2.07216 A18 1.77353 0.00013 0.00000 0.00330 0.00320 1.77674 A19 1.75891 0.00063 0.00000 -0.00308 -0.00308 1.75583 A20 1.97381 -0.00016 0.00000 0.00089 -0.00026 1.97356 A21 2.13528 0.00039 0.00000 -0.01316 -0.01404 2.12124 A22 2.11411 0.00020 0.00000 -0.01048 -0.01079 2.10332 A23 1.44684 0.00221 0.00000 -0.05840 -0.05823 1.38861 A24 1.77520 0.00016 0.00000 0.00146 0.00145 1.77665 A25 1.74559 0.00070 0.00000 0.00183 0.00180 1.74739 A26 1.97415 0.00003 0.00000 0.00251 0.00110 1.97525 A27 2.11921 0.00020 0.00000 -0.01183 -0.01223 2.10698 A28 2.14012 0.00015 0.00000 -0.01403 -0.01517 2.12496 A29 2.10466 -0.00008 0.00000 -0.00923 -0.00918 2.09548 A30 2.10825 0.00060 0.00000 -0.00551 -0.00562 2.10263 A31 2.05409 -0.00038 0.00000 0.01476 0.01482 2.06891 A32 2.10679 0.00061 0.00000 -0.00526 -0.00532 2.10147 A33 2.10471 -0.00008 0.00000 -0.00924 -0.00921 2.09550 A34 2.05476 -0.00040 0.00000 0.01486 0.01489 2.06965 D1 2.74461 0.00099 0.00000 -0.07671 -0.07642 2.66819 D2 0.01363 -0.00001 0.00000 -0.00369 -0.00367 0.00997 D3 -1.77300 0.00036 0.00000 -0.03851 -0.03872 -1.81172 D4 -2.23592 0.00050 0.00000 -0.03646 -0.03591 -2.27183 D5 -0.01406 0.00028 0.00000 0.00137 0.00137 -0.01269 D6 -2.74504 -0.00072 0.00000 0.07439 0.07412 -2.67092 D7 1.75152 -0.00035 0.00000 0.03957 0.03907 1.79059 D8 1.28859 -0.00020 0.00000 0.04162 0.04188 1.33047 D9 -1.77070 0.00058 0.00000 -0.03472 -0.03415 -1.80485 D10 1.78151 -0.00042 0.00000 0.03830 0.03861 1.82012 D11 -0.00512 -0.00005 0.00000 0.00348 0.00355 -0.00157 D12 -0.46805 0.00010 0.00000 0.00553 0.00636 -0.46168 D13 -1.30906 0.00033 0.00000 -0.03599 -0.03632 -1.34538 D14 2.24315 -0.00066 0.00000 0.03704 0.03644 2.27959 D15 0.45652 -0.00030 0.00000 0.00222 0.00138 0.45790 D16 -0.00641 -0.00015 0.00000 0.00427 0.00420 -0.00221 D17 -0.94017 0.00007 0.00000 0.00693 0.00703 -0.93314 D18 1.24600 0.00062 0.00000 -0.00467 -0.00502 1.24098 D19 1.05039 -0.00003 0.00000 0.00507 0.00563 1.05602 D20 -3.04663 0.00052 0.00000 -0.00653 -0.00642 -3.05305 D21 -3.08390 0.00031 0.00000 0.00244 0.00272 -3.08118 D22 -0.89773 0.00085 0.00000 -0.00916 -0.00933 -0.90706 D23 3.09263 -0.00028 0.00000 -0.00866 -0.00891 3.08372 D24 0.90753 -0.00078 0.00000 0.00269 0.00281 0.91034 D25 -1.04124 0.00002 0.00000 -0.01051 -0.01100 -1.05225 D26 3.05684 -0.00048 0.00000 0.00084 0.00072 3.05756 D27 0.94625 -0.00007 0.00000 -0.01190 -0.01190 0.93435 D28 -1.23885 -0.00058 0.00000 -0.00055 -0.00018 -1.23903 D29 -0.88527 -0.00059 0.00000 0.03518 0.03509 -0.85018 D30 1.35720 -0.00032 0.00000 0.03639 0.03649 1.39369 D31 -2.14645 0.00093 0.00000 -0.03143 -0.03140 -2.17785 D32 -1.03620 0.00011 0.00000 -0.00061 -0.00072 -1.03692 D33 1.90427 0.00084 0.00000 0.00321 0.00312 1.90739 D34 0.56279 -0.00187 0.00000 0.07296 0.07291 0.63570 D35 -2.77994 -0.00114 0.00000 0.07678 0.07675 -2.70318 D36 -2.96928 -0.00059 0.00000 0.00202 0.00210 -2.96719 D37 -0.02882 0.00014 0.00000 0.00584 0.00594 -0.02288 D38 -1.91589 -0.00089 0.00000 0.00080 0.00089 -1.91500 D39 1.02889 -0.00013 0.00000 0.00253 0.00264 1.03154 D40 0.01188 -0.00010 0.00000 -0.00099 -0.00111 0.01077 D41 2.95666 0.00066 0.00000 0.00073 0.00065 2.95731 D42 2.79691 0.00122 0.00000 -0.08154 -0.08144 2.71547 D43 -0.54149 0.00198 0.00000 -0.07981 -0.07968 -0.62118 D44 -0.00787 0.00003 0.00000 0.00386 0.00389 -0.00397 D45 -2.95393 -0.00071 0.00000 0.00278 0.00277 -2.95116 D46 2.94245 0.00080 0.00000 0.00298 0.00303 2.94549 D47 -0.00361 0.00006 0.00000 0.00190 0.00191 -0.00170 Item Value Threshold Converged? Maximum Force 0.006924 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.069219 0.001800 NO RMS Displacement 0.019122 0.001200 NO Predicted change in Energy= 1.029872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365154 0.816910 -0.232824 2 1 0 1.182995 1.347338 -1.159639 3 1 0 1.842630 1.417670 0.531184 4 6 0 1.489157 -0.561956 -0.227176 5 1 0 2.076290 -1.058374 0.536322 6 1 0 1.413885 -1.120657 -1.153166 7 6 0 -0.239022 -1.426269 0.504061 8 1 0 0.001900 -1.043620 1.491716 9 1 0 -0.022780 -2.481688 0.393339 10 6 0 -0.509821 1.366936 0.497204 11 1 0 -0.487635 2.442242 0.376138 12 1 0 -0.192490 1.041327 1.483243 13 6 0 -1.320042 0.583878 -0.300709 14 1 0 -1.939227 1.045437 -1.069519 15 6 0 -1.186679 -0.816367 -0.296226 16 1 0 -1.708015 -1.392051 -1.060250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083292 0.000000 3 H 1.082869 1.816301 0.000000 4 C 1.384442 2.146771 2.149180 0.000000 5 H 2.148020 3.075989 2.487050 1.083552 0.000000 6 H 2.145593 2.478781 3.076356 1.084098 1.815772 7 C 2.854511 3.533119 3.524486 2.065998 2.344581 8 H 2.879944 3.760499 3.220071 2.323473 2.283877 9 H 3.633069 4.304309 4.324783 2.521183 2.540150 10 C 2.085905 2.368785 2.353243 2.870760 3.545649 11 H 2.538773 2.519610 2.550279 3.646492 4.342083 12 H 2.328413 2.995067 2.278105 2.885132 3.233074 13 C 2.696143 2.754238 3.374870 3.034788 3.864283 14 H 3.416317 3.138079 4.123500 3.879056 4.809275 15 C 3.030423 3.323019 3.853860 2.688790 3.376192 16 H 3.874082 3.983977 4.799404 3.406608 4.120843 6 7 8 9 10 6 H 0.000000 7 C 2.360487 0.000000 8 H 2.999173 1.086244 0.000000 9 H 2.511590 1.083019 1.809719 0.000000 10 C 3.551406 2.806309 2.657385 3.880709 0.000000 11 H 4.318426 3.878602 3.692614 4.945855 1.082328 12 H 3.768988 2.655182 2.094007 3.691657 1.085814 13 C 3.332638 2.420113 2.758454 3.400336 1.380690 14 H 3.992784 3.387652 3.833023 4.272393 2.145038 15 C 2.754972 1.382206 2.158958 2.145567 2.419603 16 H 3.135051 2.146201 3.091560 2.477952 3.387232 11 12 13 14 15 11 H 0.000000 12 H 1.809794 0.000000 13 C 2.145820 2.159425 0.000000 14 H 2.479538 3.093170 1.089723 0.000000 15 C 3.399892 2.757888 1.406588 2.151889 0.000000 16 H 4.272510 3.832427 2.152143 2.448447 1.089466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.394526 -0.768303 -0.256256 2 1 0 -1.215915 -1.305702 -1.179740 3 1 0 -1.905804 -1.351000 0.499829 4 6 0 -1.469404 0.614109 -0.253082 5 1 0 -2.051158 1.131798 0.500340 6 1 0 -1.358810 1.168955 -1.177844 7 6 0 0.276006 1.416969 0.506723 8 1 0 0.005132 1.044018 1.490319 9 1 0 0.099382 2.479322 0.392092 10 6 0 0.447200 -1.384113 0.505206 11 1 0 0.388746 -2.458054 0.384096 12 1 0 0.125235 -1.046537 1.485702 13 6 0 1.298026 -0.631115 -0.279264 14 1 0 1.913138 -1.115115 -1.037471 15 6 0 1.214577 0.772994 -0.277417 16 1 0 1.768788 1.329069 -1.032776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4290390 3.9331627 2.4877939 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4092535562 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Lab Y3\Exercise 1\TS_Freeze_OptFreq2_jmol_PM6_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000388 0.003093 0.005490 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112074808508 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0053 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 -0.010287565 0.012956006 0.003800809 2 1 0.000743663 0.000073420 -0.000717280 3 1 0.001292587 0.000070002 -0.000121939 4 6 -0.007483777 -0.014442207 0.003642164 5 1 0.001149015 0.000153711 -0.000047118 6 1 0.000672025 0.000085443 -0.000653181 7 6 0.014532830 -0.000216945 0.001232856 8 1 -0.000943640 -0.000160891 0.000692003 9 1 -0.000341430 -0.000326293 0.000320296 10 6 0.015007161 0.002781390 0.001213448 11 1 -0.000530698 0.000342563 0.000350842 12 1 -0.001164005 0.000037794 0.000734386 13 6 -0.004873580 -0.010491069 -0.005727677 14 1 -0.000678939 -0.000007960 0.000473326 15 6 -0.006460574 0.009264639 -0.005643378 16 1 -0.000633074 -0.000119601 0.000450443 ------------------------------------------------------------------- Cartesian Forces: Max 0.015007161 RMS 0.005302631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010832181 RMS 0.002114899 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08051 0.00168 0.00700 0.00850 0.01044 Eigenvalues --- 0.01255 0.01396 0.01499 0.01598 0.01883 Eigenvalues --- 0.02103 0.02316 0.02604 0.02803 0.03059 Eigenvalues --- 0.03337 0.03960 0.04411 0.04801 0.05387 Eigenvalues --- 0.05813 0.06205 0.06548 0.08031 0.09193 Eigenvalues --- 0.10745 0.10974 0.12103 0.21735 0.22652 Eigenvalues --- 0.24969 0.26101 0.26426 0.27081 0.27235 Eigenvalues --- 0.27341 0.27685 0.27932 0.39538 0.60898 Eigenvalues --- 0.62337 0.68567 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D42 D34 1 0.55482 0.50233 0.22444 0.20447 -0.18664 A23 D35 D1 D6 R18 1 0.17512 -0.16919 0.14949 -0.14207 0.13708 RFO step: Lambda0=2.445402782D-03 Lambda=-6.75320067D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01234362 RMS(Int)= 0.00021679 Iteration 2 RMS(Cart)= 0.00017364 RMS(Int)= 0.00012229 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04713 0.00052 0.00000 -0.00026 -0.00026 2.04687 R2 2.04633 0.00052 0.00000 -0.00039 -0.00039 2.04594 R3 2.61622 0.01083 0.00000 -0.00623 -0.00624 2.60997 R4 3.94179 -0.00721 0.00000 0.07383 0.07386 4.01565 R5 4.40006 -0.00100 0.00000 0.01334 0.01325 4.41332 R6 2.04762 0.00086 0.00000 -0.00060 -0.00063 2.04699 R7 2.04865 0.00047 0.00000 -0.00085 -0.00085 2.04780 R8 3.90417 -0.00628 0.00000 0.08639 0.08644 3.99061 R9 4.39073 -0.00163 0.00000 0.01515 0.01508 4.40580 R10 4.31590 -0.00016 0.00000 -0.01218 -0.01221 4.30369 R11 2.05270 0.00049 0.00000 -0.00101 -0.00084 2.05186 R12 2.04661 0.00022 0.00000 -0.00160 -0.00160 2.04501 R13 2.61199 0.00932 0.00000 -0.00497 -0.00496 2.60703 R14 2.04530 0.00029 0.00000 -0.00102 -0.00102 2.04428 R15 2.05189 0.00063 0.00000 -0.00085 -0.00075 2.05114 R16 2.60913 0.00972 0.00000 -0.00378 -0.00378 2.60534 R17 2.05928 0.00005 0.00000 0.00033 0.00033 2.05960 R18 2.65807 -0.00505 0.00000 0.00844 0.00846 2.66653 R19 2.05879 0.00005 0.00000 0.00051 0.00051 2.05931 A1 1.98901 0.00012 0.00000 0.00454 0.00421 1.99322 A2 2.10160 -0.00002 0.00000 0.00605 0.00579 2.10739 A3 1.58996 0.00014 0.00000 -0.02291 -0.02279 1.56717 A4 2.06107 0.00053 0.00000 -0.02409 -0.02417 2.03690 A5 2.10619 -0.00035 0.00000 0.00500 0.00486 2.11105 A6 1.57393 0.00046 0.00000 -0.01111 -0.01107 1.56286 A7 1.28858 0.00045 0.00000 -0.00814 -0.00815 1.28042 A8 1.91953 0.00002 0.00000 -0.00208 -0.00210 1.91743 A9 1.72430 -0.00042 0.00000 -0.00180 -0.00164 1.72266 A10 2.10331 -0.00040 0.00000 0.00601 0.00583 2.10914 A11 2.09853 0.00001 0.00000 0.00735 0.00700 2.10554 A12 1.92110 -0.00007 0.00000 -0.00196 -0.00197 1.91914 A13 1.72354 -0.00049 0.00000 -0.00207 -0.00188 1.72166 A14 1.98600 0.00012 0.00000 0.00655 0.00601 1.99201 A15 1.58300 0.00061 0.00000 -0.01609 -0.01607 1.56693 A16 1.59944 0.00012 0.00000 -0.02587 -0.02570 1.57374 A17 2.07216 0.00051 0.00000 -0.02699 -0.02710 2.04506 A18 1.77674 0.00025 0.00000 0.00679 0.00680 1.78353 A19 1.75583 -0.00095 0.00000 -0.01051 -0.01054 1.74529 A20 1.97356 0.00005 0.00000 0.00452 0.00431 1.97787 A21 2.12124 -0.00079 0.00000 0.00408 0.00358 2.12483 A22 2.10332 0.00021 0.00000 0.00717 0.00709 2.11041 A23 1.38861 -0.00207 0.00000 0.02971 0.02985 1.41846 A24 1.77665 0.00036 0.00000 0.00757 0.00754 1.78419 A25 1.74739 -0.00087 0.00000 -0.00684 -0.00686 1.74053 A26 1.97525 0.00003 0.00000 0.00434 0.00416 1.97941 A27 2.10698 0.00005 0.00000 0.00497 0.00495 2.11193 A28 2.12496 -0.00096 0.00000 0.00166 0.00144 2.12639 A29 2.09548 -0.00005 0.00000 0.00104 0.00102 2.09650 A30 2.10263 0.00034 0.00000 0.00639 0.00632 2.10894 A31 2.06891 -0.00025 0.00000 -0.00476 -0.00478 2.06413 A32 2.10147 0.00029 0.00000 0.00678 0.00672 2.10819 A33 2.09550 -0.00004 0.00000 0.00103 0.00100 2.09650 A34 2.06965 -0.00021 0.00000 -0.00494 -0.00497 2.06468 D1 2.66819 -0.00064 0.00000 0.04521 0.04527 2.71346 D2 0.00997 -0.00003 0.00000 -0.00388 -0.00389 0.00607 D3 -1.81172 -0.00013 0.00000 0.02651 0.02648 -1.78524 D4 -2.27183 -0.00029 0.00000 0.02939 0.02952 -2.24232 D5 -0.01269 -0.00004 0.00000 0.00482 0.00483 -0.00787 D6 -2.67092 0.00058 0.00000 -0.04427 -0.04434 -2.71526 D7 1.79059 0.00047 0.00000 -0.01388 -0.01397 1.77662 D8 1.33047 0.00032 0.00000 -0.01100 -0.01093 1.31954 D9 -1.80485 -0.00046 0.00000 0.01781 0.01787 -1.78697 D10 1.82012 0.00016 0.00000 -0.03129 -0.03129 1.78882 D11 -0.00157 0.00005 0.00000 -0.00089 -0.00092 -0.00249 D12 -0.46168 -0.00010 0.00000 0.00198 0.00212 -0.45956 D13 -1.34538 -0.00032 0.00000 0.01524 0.01522 -1.33016 D14 2.27959 0.00030 0.00000 -0.03385 -0.03395 2.24564 D15 0.45790 0.00019 0.00000 -0.00346 -0.00358 0.45433 D16 -0.00221 0.00004 0.00000 -0.00058 -0.00054 -0.00275 D17 -0.93314 -0.00001 0.00000 -0.00748 -0.00746 -0.94060 D18 1.24098 -0.00015 0.00000 -0.00194 -0.00199 1.23899 D19 1.05602 0.00012 0.00000 -0.00346 -0.00335 1.05266 D20 -3.05305 -0.00002 0.00000 0.00208 0.00212 -3.05093 D21 -3.08118 -0.00006 0.00000 -0.00334 -0.00331 -3.08449 D22 -0.90706 -0.00020 0.00000 0.00220 0.00216 -0.90490 D23 3.08372 0.00014 0.00000 0.00547 0.00544 3.08916 D24 0.91034 0.00018 0.00000 -0.00082 -0.00072 0.90962 D25 -1.05225 -0.00005 0.00000 0.00441 0.00430 -1.04794 D26 3.05756 -0.00001 0.00000 -0.00189 -0.00185 3.05571 D27 0.93435 0.00009 0.00000 0.00970 0.00971 0.94406 D28 -1.23903 0.00014 0.00000 0.00341 0.00355 -1.23548 D29 -0.85018 0.00074 0.00000 -0.02073 -0.02048 -0.87066 D30 1.39369 0.00066 0.00000 -0.00619 -0.00621 1.38748 D31 -2.17785 -0.00054 0.00000 0.03319 0.03316 -2.14469 D32 -1.03692 -0.00044 0.00000 -0.00520 -0.00532 -1.04224 D33 1.90739 -0.00024 0.00000 0.01118 0.01112 1.91851 D34 0.63570 0.00119 0.00000 -0.05081 -0.05083 0.58486 D35 -2.70318 0.00139 0.00000 -0.03442 -0.03439 -2.73757 D36 -2.96719 -0.00017 0.00000 -0.00926 -0.00928 -2.97646 D37 -0.02288 0.00004 0.00000 0.00713 0.00717 -0.01571 D38 -1.91500 0.00048 0.00000 -0.00907 -0.00901 -1.92402 D39 1.03154 0.00072 0.00000 0.00635 0.00646 1.03799 D40 0.01077 0.00033 0.00000 -0.00248 -0.00250 0.00828 D41 2.95731 0.00057 0.00000 0.01294 0.01297 2.97028 D42 2.71547 -0.00207 0.00000 0.02853 0.02849 2.74396 D43 -0.62118 -0.00183 0.00000 0.04395 0.04396 -0.57722 D44 -0.00397 -0.00003 0.00000 0.00175 0.00174 -0.00223 D45 -2.95116 -0.00025 0.00000 -0.01504 -0.01504 -2.96621 D46 2.94549 0.00023 0.00000 0.01754 0.01754 2.96303 D47 -0.00170 0.00001 0.00000 0.00076 0.00076 -0.00095 Item Value Threshold Converged? Maximum Force 0.010832 0.000450 NO RMS Force 0.002115 0.000300 NO Maximum Displacement 0.047252 0.001800 NO RMS Displacement 0.012349 0.001200 NO Predicted change in Energy= 9.187083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389873 0.818928 -0.238010 2 1 0 1.185666 1.353446 -1.157694 3 1 0 1.852346 1.422383 0.532784 4 6 0 1.514162 -0.556598 -0.233508 5 1 0 2.083625 -1.060269 0.538109 6 1 0 1.414803 -1.123081 -1.151940 7 6 0 -0.255539 -1.437828 0.508809 8 1 0 0.011417 -1.038597 1.482621 9 1 0 -0.044983 -2.494378 0.406506 10 6 0 -0.524154 1.373267 0.500096 11 1 0 -0.510326 2.449093 0.387537 12 1 0 -0.183277 1.037139 1.474239 13 6 0 -1.320721 0.585343 -0.303296 14 1 0 -1.944174 1.042157 -1.071736 15 6 0 -1.187866 -0.819445 -0.298417 16 1 0 -1.714553 -1.390807 -1.062403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083156 0.000000 3 H 1.082665 1.818497 0.000000 4 C 1.381137 2.147160 2.148939 0.000000 5 H 2.148263 3.083520 2.493407 1.083220 0.000000 6 H 2.146459 2.487111 3.083687 1.083647 1.818662 7 C 2.891033 3.556054 3.553106 2.111739 2.369620 8 H 2.882900 3.751266 3.216773 2.331451 2.277415 9 H 3.667726 4.332086 4.353943 2.568179 2.570012 10 C 2.124992 2.381627 2.377232 2.901256 3.567079 11 H 2.580601 2.542552 2.580204 3.676741 4.366563 12 H 2.335426 2.983475 2.275634 2.887507 3.227120 13 C 2.721424 2.757164 3.386447 3.057035 3.873703 14 H 3.443951 3.146456 4.139157 3.901119 4.820265 15 C 3.054939 3.330685 3.867761 2.715558 3.385325 16 H 3.898720 3.993905 4.814710 3.436214 4.134858 6 7 8 9 10 6 H 0.000000 7 C 2.376382 0.000000 8 H 2.986225 1.085799 0.000000 9 H 2.537752 1.082173 1.811216 0.000000 10 C 3.566585 2.823913 2.658812 3.898338 0.000000 11 H 4.340107 3.897150 3.692615 4.965361 1.081787 12 H 3.757289 2.657581 2.084863 3.691990 1.085418 13 C 3.334966 2.426386 2.757041 3.408227 1.378689 14 H 3.997175 3.391156 3.831268 4.277757 2.144003 15 C 2.755826 1.379582 2.158334 2.146742 2.426133 16 H 3.142063 2.144678 3.095186 2.482544 3.390953 11 12 13 14 15 11 H 0.000000 12 H 1.811490 0.000000 13 C 2.146521 2.158131 0.000000 14 H 2.482914 3.095605 1.089895 0.000000 15 C 3.407775 2.756522 1.411065 2.153041 0.000000 16 H 4.277537 3.830702 2.153257 2.443794 1.089738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.437692 -0.733235 -0.253938 2 1 0 -1.255262 -1.281197 -1.170281 3 1 0 -1.945611 -1.305655 0.511906 4 6 0 -1.477722 0.647322 -0.252881 5 1 0 -2.024766 1.186495 0.510926 6 1 0 -1.332658 1.204710 -1.170795 7 6 0 0.333284 1.420367 0.510074 8 1 0 0.030492 1.040277 1.481057 9 1 0 0.188970 2.487586 0.403707 10 6 0 0.429670 -1.401901 0.508583 11 1 0 0.351496 -2.475110 0.397351 12 1 0 0.098042 -1.043490 1.477962 13 6 0 1.282708 -0.665838 -0.285975 14 1 0 1.886461 -1.161534 -1.046001 15 6 0 1.235912 0.744449 -0.284688 16 1 0 1.805875 1.280929 -1.042884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3952042 3.8612054 2.4519179 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0085565904 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Lab Y3\Exercise 1\TS_Freeze_OptFreq2_jmol_PM6_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000444 -0.002618 0.012738 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112859411243 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0054 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 0.000735701 -0.000499989 -0.000273698 2 1 -0.000152079 -0.000030257 0.000067419 3 1 -0.000238457 -0.000004761 0.000056277 4 6 0.001083314 0.000708288 -0.000441858 5 1 -0.000308704 -0.000023901 0.000024541 6 1 -0.000185158 0.000013706 0.000127756 7 6 -0.001119673 -0.000178284 0.000348871 8 1 0.000126250 0.000052290 -0.000150604 9 1 0.000148362 0.000119574 -0.000077933 10 6 -0.000601166 -0.000070150 0.000245242 11 1 0.000114917 -0.000033820 -0.000006425 12 1 0.000103679 0.000019286 -0.000086305 13 6 -0.000110639 0.000964685 0.000061284 14 1 0.000063831 0.000016555 -0.000061120 15 6 0.000261894 -0.001049195 0.000236828 16 1 0.000077928 -0.000004026 -0.000070274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001119673 RMS 0.000384980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791921 RMS 0.000139527 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08930 0.00168 0.00673 0.00842 0.01033 Eigenvalues --- 0.01233 0.01380 0.01500 0.01572 0.01863 Eigenvalues --- 0.02103 0.02342 0.02607 0.02794 0.03057 Eigenvalues --- 0.03350 0.03965 0.04417 0.04824 0.05393 Eigenvalues --- 0.05822 0.06216 0.06573 0.08051 0.09252 Eigenvalues --- 0.10747 0.10979 0.12111 0.21775 0.22680 Eigenvalues --- 0.24983 0.26102 0.26428 0.27086 0.27236 Eigenvalues --- 0.27342 0.27685 0.27933 0.39596 0.60904 Eigenvalues --- 0.62340 0.68593 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D42 D34 1 0.54815 0.50844 0.22045 0.20095 -0.18672 A23 D35 D1 D6 R18 1 0.17647 -0.16948 0.15166 -0.14466 0.14401 RFO step: Lambda0=1.171151544D-05 Lambda=-8.25883851D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233892 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04687 -0.00004 0.00000 0.00010 0.00010 2.04697 R2 2.04594 -0.00006 0.00000 -0.00002 -0.00002 2.04592 R3 2.60997 -0.00042 0.00000 0.00099 0.00099 2.61096 R4 4.01565 0.00040 0.00000 -0.01283 -0.01283 4.00283 R5 4.41332 0.00002 0.00000 -0.00148 -0.00148 4.41183 R6 2.04699 -0.00017 0.00000 -0.00051 -0.00051 2.04648 R7 2.04780 -0.00010 0.00000 -0.00033 -0.00033 2.04746 R8 3.99061 0.00059 0.00000 -0.00018 -0.00018 3.99043 R9 4.40580 0.00014 0.00000 0.00304 0.00304 4.40884 R10 4.30369 -0.00004 0.00000 0.00030 0.00030 4.30399 R11 2.05186 -0.00006 0.00000 -0.00018 -0.00018 2.05168 R12 2.04501 -0.00008 0.00000 -0.00030 -0.00030 2.04471 R13 2.60703 -0.00037 0.00000 0.00069 0.00069 2.60772 R14 2.04428 -0.00003 0.00000 0.00006 0.00006 2.04434 R15 2.05114 -0.00006 0.00000 0.00012 0.00012 2.05127 R16 2.60534 -0.00015 0.00000 0.00137 0.00137 2.60671 R17 2.05960 0.00001 0.00000 -0.00037 -0.00037 2.05923 R18 2.66653 0.00079 0.00000 0.00041 0.00041 2.66694 R19 2.05931 0.00001 0.00000 -0.00024 -0.00024 2.05907 A1 1.99322 0.00000 0.00000 0.00015 0.00015 1.99336 A2 2.10739 0.00003 0.00000 -0.00121 -0.00121 2.10618 A3 1.56717 -0.00004 0.00000 0.00383 0.00384 1.57101 A4 2.03690 -0.00006 0.00000 0.00445 0.00444 2.04134 A5 2.11105 0.00002 0.00000 -0.00030 -0.00030 2.11075 A6 1.56286 -0.00010 0.00000 -0.00020 -0.00020 1.56266 A7 1.28042 -0.00008 0.00000 0.00059 0.00058 1.28101 A8 1.91743 0.00003 0.00000 -0.00005 -0.00006 1.91737 A9 1.72266 0.00003 0.00000 -0.00141 -0.00141 1.72125 A10 2.10914 0.00000 0.00000 0.00056 0.00056 2.10970 A11 2.10554 0.00005 0.00000 -0.00027 -0.00027 2.10526 A12 1.91914 0.00000 0.00000 -0.00087 -0.00087 1.91826 A13 1.72166 0.00000 0.00000 -0.00077 -0.00077 1.72089 A14 1.99201 0.00000 0.00000 0.00068 0.00068 1.99269 A15 1.56693 -0.00009 0.00000 -0.00152 -0.00152 1.56540 A16 1.57374 -0.00005 0.00000 0.00018 0.00018 1.57392 A17 2.04506 -0.00008 0.00000 -0.00009 -0.00009 2.04497 A18 1.78353 -0.00009 0.00000 -0.00298 -0.00298 1.78056 A19 1.74529 0.00010 0.00000 -0.00005 -0.00005 1.74525 A20 1.97787 0.00002 0.00000 0.00060 0.00060 1.97847 A21 2.12483 0.00008 0.00000 -0.00045 -0.00045 2.12438 A22 2.11041 -0.00004 0.00000 0.00036 0.00036 2.11076 A23 1.41846 0.00018 0.00000 -0.00173 -0.00173 1.41673 A24 1.78419 -0.00011 0.00000 -0.00376 -0.00376 1.78043 A25 1.74053 0.00011 0.00000 0.00236 0.00236 1.74289 A26 1.97941 0.00000 0.00000 -0.00065 -0.00065 1.97876 A27 2.11193 -0.00001 0.00000 -0.00023 -0.00023 2.11170 A28 2.12639 0.00006 0.00000 -0.00063 -0.00063 2.12576 A29 2.09650 0.00005 0.00000 0.00050 0.00050 2.09700 A30 2.10894 -0.00014 0.00000 -0.00209 -0.00209 2.10685 A31 2.06413 0.00009 0.00000 0.00119 0.00119 2.06533 A32 2.10819 -0.00009 0.00000 -0.00167 -0.00167 2.10651 A33 2.09650 0.00002 0.00000 0.00049 0.00049 2.09699 A34 2.06468 0.00006 0.00000 0.00090 0.00090 2.06558 D1 2.71346 0.00013 0.00000 -0.00032 -0.00032 2.71314 D2 0.00607 -0.00002 0.00000 -0.00308 -0.00308 0.00299 D3 -1.78524 0.00002 0.00000 -0.00257 -0.00257 -1.78781 D4 -2.24232 0.00006 0.00000 -0.00210 -0.00210 -2.24442 D5 -0.00787 0.00001 0.00000 0.00345 0.00345 -0.00442 D6 -2.71526 -0.00013 0.00000 0.00069 0.00069 -2.71457 D7 1.77662 -0.00010 0.00000 0.00120 0.00120 1.77782 D8 1.31954 -0.00006 0.00000 0.00167 0.00167 1.32121 D9 -1.78697 0.00011 0.00000 0.00389 0.00389 -1.78308 D10 1.78882 -0.00003 0.00000 0.00113 0.00113 1.78995 D11 -0.00249 0.00000 0.00000 0.00164 0.00164 -0.00085 D12 -0.45956 0.00004 0.00000 0.00211 0.00211 -0.45746 D13 -1.33016 0.00009 0.00000 0.00359 0.00359 -1.32657 D14 2.24564 -0.00005 0.00000 0.00083 0.00082 2.24646 D15 0.45433 -0.00002 0.00000 0.00134 0.00134 0.45566 D16 -0.00275 0.00002 0.00000 0.00181 0.00181 -0.00094 D17 -0.94060 -0.00003 0.00000 -0.00228 -0.00228 -0.94288 D18 1.23899 -0.00003 0.00000 -0.00297 -0.00297 1.23602 D19 1.05266 -0.00003 0.00000 -0.00217 -0.00216 1.05050 D20 -3.05093 -0.00003 0.00000 -0.00286 -0.00286 -3.05379 D21 -3.08449 -0.00005 0.00000 -0.00259 -0.00259 -3.08708 D22 -0.90490 -0.00005 0.00000 -0.00328 -0.00328 -0.90818 D23 3.08916 0.00005 0.00000 -0.00049 -0.00049 3.08867 D24 0.90962 0.00008 0.00000 0.00023 0.00023 0.90985 D25 -1.04794 0.00001 0.00000 -0.00074 -0.00073 -1.04868 D26 3.05571 0.00005 0.00000 -0.00002 -0.00002 3.05569 D27 0.94406 0.00002 0.00000 -0.00006 -0.00006 0.94400 D28 -1.23548 0.00005 0.00000 0.00066 0.00066 -1.23482 D29 -0.87066 -0.00011 0.00000 -0.00004 -0.00004 -0.87070 D30 1.38748 -0.00013 0.00000 -0.00247 -0.00247 1.38502 D31 -2.14469 0.00004 0.00000 -0.00103 -0.00103 -2.14571 D32 -1.04224 0.00005 0.00000 0.00027 0.00027 -1.04197 D33 1.91851 -0.00001 0.00000 -0.00151 -0.00151 1.91700 D34 0.58486 -0.00010 0.00000 0.00225 0.00225 0.58712 D35 -2.73757 -0.00015 0.00000 0.00047 0.00047 -2.73710 D36 -2.97646 0.00010 0.00000 0.00384 0.00384 -2.97263 D37 -0.01571 0.00005 0.00000 0.00206 0.00206 -0.01365 D38 -1.92402 0.00003 0.00000 0.00415 0.00416 -1.91986 D39 1.03799 -0.00002 0.00000 0.00170 0.00171 1.03970 D40 0.00828 -0.00003 0.00000 0.00109 0.00109 0.00936 D41 2.97028 -0.00008 0.00000 -0.00136 -0.00136 2.96892 D42 2.74396 0.00014 0.00000 -0.00350 -0.00350 2.74046 D43 -0.57722 0.00009 0.00000 -0.00596 -0.00596 -0.58317 D44 -0.00223 0.00001 0.00000 0.00136 0.00136 -0.00086 D45 -2.96621 0.00007 0.00000 0.00314 0.00315 -2.96306 D46 2.96303 -0.00004 0.00000 -0.00111 -0.00111 2.96193 D47 -0.00095 0.00001 0.00000 0.00068 0.00068 -0.00027 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.012597 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy= 1.726971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386936 0.820243 -0.238466 2 1 0 1.184318 1.353194 -1.159474 3 1 0 1.849609 1.424473 0.531588 4 6 0 1.513180 -0.555629 -0.233384 5 1 0 2.081351 -1.058746 0.539170 6 1 0 1.414104 -1.122334 -1.151501 7 6 0 -0.255953 -1.437292 0.509506 8 1 0 0.008932 -1.037652 1.483608 9 1 0 -0.042121 -2.492933 0.406311 10 6 0 -0.520560 1.370477 0.500106 11 1 0 -0.503660 2.446329 0.387908 12 1 0 -0.183735 1.033870 1.475565 13 6 0 -1.320599 0.585022 -0.303499 14 1 0 -1.942537 1.043492 -1.071899 15 6 0 -1.188787 -0.820085 -0.298655 16 1 0 -1.714178 -1.391673 -1.063185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083211 0.000000 3 H 1.082655 1.818621 0.000000 4 C 1.381662 2.146951 2.149225 0.000000 5 H 2.148845 3.083426 2.494020 1.082952 0.000000 6 H 2.146620 2.486183 3.083614 1.083471 1.818689 7 C 2.890504 3.556218 3.552967 2.111645 2.367946 8 H 2.883784 3.752807 3.218150 2.333060 2.277571 9 H 3.665390 4.329957 4.352057 2.565408 2.565868 10 C 2.118204 2.379310 2.370993 2.895512 3.559859 11 H 2.571158 2.537441 2.569574 3.669523 4.357834 12 H 2.334641 2.986129 2.275555 2.885574 3.222809 13 C 2.718511 2.756337 3.384120 3.055537 3.871089 14 H 3.439453 3.143375 4.134814 3.899010 4.817325 15 C 3.054284 3.331033 3.867711 2.715663 3.384186 16 H 3.897389 3.993100 4.813996 3.435605 4.133331 6 7 8 9 10 6 H 0.000000 7 C 2.376390 0.000000 8 H 2.987554 1.085703 0.000000 9 H 2.534938 1.082012 1.811358 0.000000 10 C 3.561578 2.820226 2.654566 3.894052 0.000000 11 H 4.333930 3.893412 3.688012 4.960813 1.081819 12 H 3.755500 2.654267 2.080478 3.688049 1.085484 13 C 3.333582 2.425738 2.755807 3.407659 1.379414 14 H 3.995519 3.391120 3.830144 4.278199 2.144793 15 C 2.755674 1.379945 2.158316 2.147147 2.425512 16 H 3.141097 2.145195 3.095254 2.483540 3.390881 11 12 13 14 15 11 H 0.000000 12 H 1.811185 0.000000 13 C 2.147067 2.158470 0.000000 14 H 2.483819 3.095650 1.089697 0.000000 15 C 3.407378 2.755928 1.411284 2.153825 0.000000 16 H 4.278000 3.830244 2.153915 2.445864 1.089613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.446360 -0.712225 -0.254323 2 1 0 -1.273813 -1.261827 -1.171662 3 1 0 -1.963694 -1.276891 0.510961 4 6 0 -1.466531 0.669289 -0.253486 5 1 0 -2.003959 1.216805 0.510832 6 1 0 -1.312723 1.224051 -1.171361 7 6 0 0.355714 1.414563 0.510084 8 1 0 0.048743 1.039273 1.481514 9 1 0 0.224961 2.483210 0.402157 10 6 0 0.403821 -1.405253 0.509436 11 1 0 0.305681 -2.476946 0.399100 12 1 0 0.081702 -1.040944 1.479896 13 6 0 1.271846 -0.685914 -0.285466 14 1 0 1.866258 -1.193034 -1.045035 15 6 0 1.248374 0.725174 -0.284995 16 1 0 1.825658 1.252493 -1.043898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994031 3.8655182 2.4555899 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0447724618 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Lab Y3\Exercise 1\TS_Freeze_OptFreq2_jmol_PM6_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000286 0.000219 0.007864 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112861125309 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0054 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 -0.000084187 0.000043575 0.000048808 2 1 -0.000031805 0.000005954 -0.000005936 3 1 0.000018441 0.000001083 0.000018889 4 6 0.000155591 -0.000030225 -0.000041411 5 1 -0.000060202 0.000001882 0.000011673 6 1 -0.000035968 0.000000777 0.000024818 7 6 -0.000151889 -0.000058930 0.000051099 8 1 0.000074966 0.000006077 -0.000061251 9 1 0.000003833 0.000012228 0.000000271 10 6 0.000180302 0.000095821 0.000025114 11 1 -0.000058632 0.000030656 0.000026436 12 1 0.000020959 -0.000009989 -0.000016936 13 6 -0.000066062 -0.000202742 -0.000087475 14 1 0.000005071 -0.000006150 -0.000005901 15 6 0.000021777 0.000104660 0.000020512 16 1 0.000007804 0.000005324 -0.000008711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202742 RMS 0.000064201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147647 RMS 0.000024978 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08898 0.00127 0.00626 0.00692 0.00822 Eigenvalues --- 0.01297 0.01360 0.01498 0.01585 0.01870 Eigenvalues --- 0.02093 0.02329 0.02592 0.02777 0.03042 Eigenvalues --- 0.03411 0.03977 0.04415 0.04842 0.05394 Eigenvalues --- 0.05820 0.06212 0.06565 0.08037 0.09342 Eigenvalues --- 0.10745 0.10980 0.12112 0.21772 0.22676 Eigenvalues --- 0.24985 0.26102 0.26431 0.27086 0.27233 Eigenvalues --- 0.27340 0.27685 0.27932 0.39809 0.60891 Eigenvalues --- 0.62334 0.68608 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D42 D34 1 0.55743 0.50264 0.22025 0.20080 -0.18282 A23 D35 D1 R18 D6 1 0.17168 -0.16429 0.14946 0.14757 -0.14400 RFO step: Lambda0=1.947498135D-10 Lambda=-1.84030461D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194017 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04697 0.00001 0.00000 0.00019 0.00019 2.04717 R2 2.04592 0.00002 0.00000 0.00025 0.00025 2.04617 R3 2.61096 0.00006 0.00000 0.00011 0.00011 2.61108 R4 4.00283 -0.00005 0.00000 -0.00689 -0.00689 3.99593 R5 4.41183 -0.00002 0.00000 -0.00345 -0.00345 4.40838 R6 2.04648 -0.00002 0.00000 -0.00030 -0.00030 2.04618 R7 2.04746 -0.00002 0.00000 -0.00026 -0.00026 2.04720 R8 3.99043 0.00005 0.00000 0.00610 0.00610 3.99653 R9 4.40884 -0.00001 0.00000 -0.00021 -0.00022 4.40863 R10 4.30399 -0.00002 0.00000 -0.00489 -0.00489 4.29910 R11 2.05168 -0.00001 0.00000 -0.00027 -0.00027 2.05141 R12 2.04471 -0.00001 0.00000 -0.00014 -0.00014 2.04457 R13 2.60772 -0.00002 0.00000 -0.00029 -0.00029 2.60743 R14 2.04434 0.00003 0.00000 0.00021 0.00021 2.04455 R15 2.05127 0.00000 0.00000 0.00010 0.00010 2.05137 R16 2.60671 0.00015 0.00000 0.00055 0.00055 2.60726 R17 2.05923 0.00000 0.00000 -0.00004 -0.00004 2.05919 R18 2.66694 -0.00010 0.00000 -0.00040 -0.00039 2.66655 R19 2.05907 0.00000 0.00000 0.00011 0.00011 2.05918 A1 1.99336 0.00001 0.00000 -0.00028 -0.00028 1.99309 A2 2.10618 -0.00001 0.00000 -0.00066 -0.00067 2.10551 A3 1.57101 -0.00001 0.00000 0.00242 0.00242 1.57344 A4 2.04134 -0.00001 0.00000 0.00318 0.00319 2.04453 A5 2.11075 0.00000 0.00000 -0.00053 -0.00053 2.11022 A6 1.56266 0.00000 0.00000 0.00084 0.00084 1.56350 A7 1.28101 0.00000 0.00000 0.00173 0.00173 1.28273 A8 1.91737 0.00001 0.00000 0.00044 0.00043 1.91780 A9 1.72125 0.00001 0.00000 -0.00116 -0.00117 1.72009 A10 2.10970 0.00001 0.00000 0.00039 0.00039 2.11009 A11 2.10526 0.00000 0.00000 0.00051 0.00051 2.10577 A12 1.91826 -0.00001 0.00000 -0.00023 -0.00023 1.91803 A13 1.72089 -0.00001 0.00000 0.00149 0.00149 1.72239 A14 1.99269 0.00000 0.00000 0.00067 0.00067 1.99335 A15 1.56540 0.00000 0.00000 -0.00089 -0.00089 1.56451 A16 1.57392 -0.00001 0.00000 -0.00272 -0.00272 1.57119 A17 2.04497 -0.00001 0.00000 -0.00319 -0.00319 2.04178 A18 1.78056 0.00000 0.00000 0.00066 0.00066 1.78121 A19 1.74525 -0.00001 0.00000 -0.00093 -0.00093 1.74432 A20 1.97847 -0.00001 0.00000 0.00010 0.00010 1.97857 A21 2.12438 0.00002 0.00000 0.00091 0.00091 2.12528 A22 2.11076 0.00000 0.00000 0.00026 0.00026 2.11102 A23 1.41673 0.00003 0.00000 0.00416 0.00416 1.42089 A24 1.78043 0.00004 0.00000 0.00096 0.00096 1.78139 A25 1.74289 -0.00002 0.00000 0.00087 0.00087 1.74376 A26 1.97876 0.00000 0.00000 -0.00029 -0.00029 1.97847 A27 2.11170 0.00000 0.00000 -0.00055 -0.00055 2.11115 A28 2.12576 -0.00002 0.00000 -0.00041 -0.00041 2.12536 A29 2.09700 0.00000 0.00000 -0.00017 -0.00017 2.09683 A30 2.10685 0.00001 0.00000 -0.00004 -0.00004 2.10681 A31 2.06533 -0.00001 0.00000 0.00015 0.00015 2.06547 A32 2.10651 0.00003 0.00000 0.00042 0.00042 2.10694 A33 2.09699 -0.00001 0.00000 -0.00022 -0.00022 2.09677 A34 2.06558 -0.00002 0.00000 -0.00015 -0.00015 2.06543 D1 2.71314 0.00002 0.00000 0.00188 0.00188 2.71502 D2 0.00299 -0.00001 0.00000 -0.00256 -0.00256 0.00043 D3 -1.78781 0.00002 0.00000 0.00079 0.00079 -1.78702 D4 -2.24442 0.00001 0.00000 0.00006 0.00006 -2.24436 D5 -0.00442 0.00002 0.00000 0.00602 0.00602 0.00160 D6 -2.71457 -0.00001 0.00000 0.00157 0.00157 -2.71300 D7 1.77782 0.00001 0.00000 0.00492 0.00492 1.78274 D8 1.32121 0.00001 0.00000 0.00419 0.00419 1.32540 D9 -1.78308 0.00001 0.00000 0.00491 0.00492 -1.77817 D10 1.78995 -0.00002 0.00000 0.00047 0.00047 1.79042 D11 -0.00085 0.00000 0.00000 0.00382 0.00382 0.00297 D12 -0.45746 0.00000 0.00000 0.00309 0.00309 -0.45436 D13 -1.32657 0.00002 0.00000 0.00468 0.00468 -1.32189 D14 2.24646 -0.00001 0.00000 0.00024 0.00024 2.24670 D15 0.45566 0.00001 0.00000 0.00359 0.00358 0.45925 D16 -0.00094 0.00001 0.00000 0.00286 0.00286 0.00191 D17 -0.94288 0.00000 0.00000 -0.00277 -0.00277 -0.94565 D18 1.23602 0.00001 0.00000 -0.00270 -0.00269 1.23333 D19 1.05050 0.00001 0.00000 -0.00307 -0.00307 1.04743 D20 -3.05379 0.00002 0.00000 -0.00300 -0.00299 -3.05678 D21 -3.08708 0.00001 0.00000 -0.00319 -0.00319 -3.09027 D22 -0.90818 0.00003 0.00000 -0.00312 -0.00312 -0.91129 D23 3.08867 0.00000 0.00000 -0.00347 -0.00347 3.08520 D24 0.90985 0.00000 0.00000 -0.00364 -0.00364 0.90621 D25 -1.04868 0.00000 0.00000 -0.00348 -0.00348 -1.05216 D26 3.05569 0.00001 0.00000 -0.00365 -0.00365 3.05204 D27 0.94400 0.00000 0.00000 -0.00280 -0.00280 0.94120 D28 -1.23482 0.00001 0.00000 -0.00296 -0.00296 -1.23779 D29 -0.87070 0.00000 0.00000 0.00177 0.00177 -0.86893 D30 1.38502 0.00000 0.00000 0.00054 0.00054 1.38556 D31 -2.14571 0.00003 0.00000 0.00397 0.00397 -2.14174 D32 -1.04197 0.00000 0.00000 0.00145 0.00145 -1.04052 D33 1.91700 0.00001 0.00000 0.00178 0.00178 1.91878 D34 0.58712 -0.00003 0.00000 -0.00248 -0.00248 0.58463 D35 -2.73710 -0.00003 0.00000 -0.00215 -0.00215 -2.73925 D36 -2.97263 0.00001 0.00000 0.00119 0.00119 -2.97144 D37 -0.01365 0.00001 0.00000 0.00152 0.00152 -0.01213 D38 -1.91986 0.00000 0.00000 0.00144 0.00144 -1.91842 D39 1.03970 0.00001 0.00000 0.00103 0.00102 1.04072 D40 0.00936 0.00004 0.00000 0.00301 0.00301 0.01238 D41 2.96892 0.00005 0.00000 0.00260 0.00260 2.97152 D42 2.74046 0.00000 0.00000 -0.00070 -0.00070 2.73975 D43 -0.58317 0.00001 0.00000 -0.00112 -0.00112 -0.58429 D44 -0.00086 0.00000 0.00000 0.00159 0.00159 0.00073 D45 -2.96306 0.00000 0.00000 0.00128 0.00128 -2.96178 D46 2.96193 0.00001 0.00000 0.00116 0.00116 2.96308 D47 -0.00027 0.00001 0.00000 0.00084 0.00084 0.00057 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006339 0.001800 NO RMS Displacement 0.001940 0.001200 NO Predicted change in Energy=-9.200307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385470 0.821525 -0.239362 2 1 0 1.183115 1.352244 -1.161836 3 1 0 1.849444 1.427552 0.528676 4 6 0 1.514207 -0.554168 -0.232183 5 1 0 2.080623 -1.055606 0.542524 6 1 0 1.415159 -1.122946 -1.148856 7 6 0 -0.257808 -1.438969 0.509285 8 1 0 0.009150 -1.039901 1.482897 9 1 0 -0.044153 -2.494455 0.404936 10 6 0 -0.518295 1.369503 0.500067 11 1 0 -0.502752 2.445639 0.389355 12 1 0 -0.181925 1.032296 1.475538 13 6 0 -1.319908 0.584846 -0.303247 14 1 0 -1.941769 1.044237 -1.071126 15 6 0 -1.189293 -0.820164 -0.298948 16 1 0 -1.714964 -1.390880 -1.064023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083314 0.000000 3 H 1.082785 1.818652 0.000000 4 C 1.381722 2.146691 2.149070 0.000000 5 H 2.149001 3.083522 2.493935 1.082792 0.000000 6 H 2.146865 2.486077 3.083465 1.083332 1.818830 7 C 2.893210 3.558058 3.557784 2.114872 2.369880 8 H 2.885367 3.754353 3.222662 2.332946 2.274983 9 H 3.668060 4.331058 4.356968 2.568876 2.569804 10 C 2.114558 2.378448 2.368623 2.892709 3.554902 11 H 2.568738 2.538474 2.566853 3.667871 4.353849 12 H 2.332816 2.986878 2.275793 2.882715 3.216982 13 C 2.716462 2.755213 3.383347 3.055260 3.869111 14 H 3.436852 3.141337 4.132747 3.899038 4.815896 15 C 3.054193 3.330504 3.869252 2.717375 3.384651 16 H 3.897113 3.991636 4.815107 3.437963 4.135200 6 7 8 9 10 6 H 0.000000 7 C 2.376577 0.000000 8 H 2.984942 1.085560 0.000000 9 H 2.534738 1.081938 1.811234 0.000000 10 C 3.559423 2.820541 2.655067 3.894103 0.000000 11 H 4.333506 3.894170 3.688749 4.961360 1.081928 12 H 3.752757 2.654534 2.081001 3.688244 1.085540 13 C 3.333497 2.425714 2.756176 3.407517 1.379704 14 H 3.996460 3.391126 3.830503 4.278090 2.144930 15 C 2.756300 1.379791 2.158593 2.147102 2.425553 16 H 3.142714 2.144974 3.095570 2.483410 3.390887 11 12 13 14 15 11 H 0.000000 12 H 1.811149 0.000000 13 C 2.147089 2.158539 0.000000 14 H 2.483486 3.095592 1.089675 0.000000 15 C 3.407429 2.755939 1.411075 2.153712 0.000000 16 H 4.277926 3.830321 2.153682 2.445668 1.089672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.455645 -0.691663 -0.255032 2 1 0 -1.291395 -1.242111 -1.173508 3 1 0 -1.983083 -1.249621 0.508457 4 6 0 -1.457272 0.690056 -0.252910 5 1 0 -1.984841 1.244308 0.513193 6 1 0 -1.294737 1.243961 -1.169632 7 6 0 0.379184 1.410740 0.509145 8 1 0 0.064371 1.041483 1.480219 9 1 0 0.264935 2.481022 0.399445 10 6 0 0.380117 -1.409800 0.510220 11 1 0 0.266970 -2.480337 0.401975 12 1 0 0.063950 -1.039518 1.480440 13 6 0 1.260622 -0.705170 -0.284631 14 1 0 1.847182 -1.222631 -1.043296 15 6 0 1.259861 0.705905 -0.285486 16 1 0 1.845441 1.223035 -1.045130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991822 3.8662007 2.4556403 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469620141 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Lab Y3\Exercise 1\TS_Freeze_OptFreq2_jmol_PM6_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000319 0.000063 0.007616 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860357196 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0054 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 0.000040150 0.000044557 0.000011557 2 1 -0.000039013 0.000019631 0.000001928 3 1 0.000000882 0.000001737 0.000017782 4 6 -0.000037239 -0.000058412 -0.000007596 5 1 -0.000003759 -0.000005730 -0.000003549 6 1 0.000011097 0.000001072 -0.000002686 7 6 -0.000013475 0.000000956 0.000003178 8 1 0.000002951 0.000011310 -0.000016303 9 1 0.000001487 0.000005689 0.000003894 10 6 0.000064403 0.000055741 0.000022385 11 1 -0.000003477 0.000003860 -0.000005151 12 1 -0.000005130 -0.000009231 0.000011930 13 6 -0.000027921 -0.000029962 -0.000052611 14 1 -0.000005464 -0.000002051 -0.000000478 15 6 0.000021115 -0.000038021 0.000013115 16 1 -0.000006608 -0.000001146 0.000002603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064403 RMS 0.000023413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075739 RMS 0.000012329 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08830 0.00224 0.00582 0.00655 0.00816 Eigenvalues --- 0.01274 0.01355 0.01499 0.01570 0.01858 Eigenvalues --- 0.02089 0.02352 0.02587 0.02774 0.03035 Eigenvalues --- 0.03439 0.03990 0.04413 0.04834 0.05396 Eigenvalues --- 0.05821 0.06213 0.06560 0.08034 0.09365 Eigenvalues --- 0.10748 0.10980 0.12114 0.21774 0.22677 Eigenvalues --- 0.24988 0.26102 0.26434 0.27086 0.27232 Eigenvalues --- 0.27339 0.27685 0.27932 0.40000 0.60886 Eigenvalues --- 0.62330 0.68644 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D42 D34 1 0.55918 0.50106 0.22372 0.20003 -0.18552 A23 D35 D1 D6 R18 1 0.17255 -0.16474 0.14833 -0.14406 0.14158 RFO step: Lambda0=5.138758398D-09 Lambda=-2.63348709D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087581 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04717 0.00002 0.00000 0.00002 0.00002 2.04719 R2 2.04617 0.00001 0.00000 0.00002 0.00002 2.04618 R3 2.61108 0.00006 0.00000 0.00003 0.00003 2.61110 R4 3.99593 -0.00003 0.00000 0.00027 0.00027 3.99621 R5 4.40838 0.00000 0.00000 0.00015 0.00015 4.40853 R6 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R7 2.04720 0.00000 0.00000 0.00001 0.00001 2.04721 R8 3.99653 0.00000 0.00000 -0.00029 -0.00029 3.99624 R9 4.40863 -0.00001 0.00000 0.00001 0.00001 4.40864 R10 4.29910 0.00000 0.00000 0.00056 0.00056 4.29965 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R12 2.04457 -0.00001 0.00000 -0.00002 -0.00002 2.04455 R13 2.60743 -0.00002 0.00000 -0.00005 -0.00005 2.60738 R14 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 R15 2.05137 0.00001 0.00000 0.00003 0.00003 2.05141 R16 2.60726 0.00008 0.00000 0.00006 0.00006 2.60732 R17 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R18 2.66655 0.00002 0.00000 0.00009 0.00010 2.66664 R19 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 A1 1.99309 0.00000 0.00000 0.00007 0.00007 1.99316 A2 2.10551 0.00001 0.00000 0.00020 0.00020 2.10571 A3 1.57344 -0.00001 0.00000 -0.00105 -0.00104 1.57239 A4 2.04453 -0.00001 0.00000 -0.00120 -0.00120 2.04332 A5 2.11022 0.00000 0.00000 -0.00006 -0.00006 2.11016 A6 1.56350 0.00000 0.00000 0.00051 0.00051 1.56401 A7 1.28273 0.00000 0.00000 -0.00009 -0.00009 1.28264 A8 1.91780 0.00000 0.00000 -0.00001 -0.00001 1.91779 A9 1.72009 0.00000 0.00000 0.00066 0.00066 1.72075 A10 2.11009 -0.00001 0.00000 0.00003 0.00003 2.11013 A11 2.10577 0.00001 0.00000 -0.00005 -0.00005 2.10572 A12 1.91803 0.00000 0.00000 -0.00003 -0.00003 1.91800 A13 1.72239 -0.00001 0.00000 -0.00084 -0.00084 1.72155 A14 1.99335 0.00000 0.00000 -0.00012 -0.00012 1.99323 A15 1.56451 0.00000 0.00000 -0.00046 -0.00046 1.56405 A16 1.57119 0.00000 0.00000 0.00081 0.00081 1.57201 A17 2.04178 0.00000 0.00000 0.00100 0.00100 2.04278 A18 1.78121 0.00000 0.00000 0.00005 0.00005 1.78126 A19 1.74432 0.00000 0.00000 -0.00017 -0.00017 1.74415 A20 1.97857 0.00001 0.00000 0.00007 0.00007 1.97864 A21 2.12528 0.00000 0.00000 -0.00015 -0.00015 2.12514 A22 2.11102 0.00000 0.00000 0.00007 0.00007 2.11109 A23 1.42089 0.00000 0.00000 -0.00081 -0.00081 1.42008 A24 1.78139 0.00000 0.00000 -0.00023 -0.00023 1.78116 A25 1.74376 -0.00001 0.00000 0.00018 0.00018 1.74395 A26 1.97847 0.00000 0.00000 0.00010 0.00010 1.97856 A27 2.11115 0.00001 0.00000 0.00002 0.00002 2.11116 A28 2.12536 -0.00001 0.00000 -0.00008 -0.00008 2.12528 A29 2.09683 0.00001 0.00000 0.00004 0.00004 2.09686 A30 2.10681 -0.00001 0.00000 0.00001 0.00001 2.10683 A31 2.06547 0.00000 0.00000 -0.00003 -0.00003 2.06544 A32 2.10694 0.00001 0.00000 -0.00012 -0.00012 2.10682 A33 2.09677 0.00000 0.00000 0.00009 0.00009 2.09686 A34 2.06543 0.00000 0.00000 0.00004 0.00004 2.06546 D1 2.71502 0.00001 0.00000 -0.00024 -0.00024 2.71478 D2 0.00043 0.00002 0.00000 0.00015 0.00015 0.00058 D3 -1.78702 0.00001 0.00000 -0.00083 -0.00083 -1.78785 D4 -2.24436 0.00001 0.00000 -0.00041 -0.00041 -2.24477 D5 0.00160 0.00000 0.00000 -0.00086 -0.00086 0.00074 D6 -2.71300 0.00000 0.00000 -0.00046 -0.00046 -2.71346 D7 1.78274 -0.00001 0.00000 -0.00144 -0.00144 1.78129 D8 1.32540 0.00000 0.00000 -0.00103 -0.00103 1.32437 D9 -1.77817 0.00000 0.00000 -0.00147 -0.00147 -1.77964 D10 1.79042 0.00000 0.00000 -0.00107 -0.00107 1.78935 D11 0.00297 -0.00001 0.00000 -0.00206 -0.00206 0.00092 D12 -0.45436 0.00000 0.00000 -0.00164 -0.00164 -0.45601 D13 -1.32189 0.00000 0.00000 -0.00114 -0.00114 -1.32303 D14 2.24670 0.00000 0.00000 -0.00074 -0.00074 2.24596 D15 0.45925 0.00000 0.00000 -0.00172 -0.00172 0.45752 D16 0.00191 0.00000 0.00000 -0.00131 -0.00131 0.00060 D17 -0.94565 0.00001 0.00000 0.00145 0.00145 -0.94420 D18 1.23333 0.00001 0.00000 0.00145 0.00145 1.23478 D19 1.04743 0.00001 0.00000 0.00153 0.00153 1.04896 D20 -3.05678 0.00001 0.00000 0.00153 0.00153 -3.05525 D21 -3.09027 0.00001 0.00000 0.00168 0.00168 -3.08859 D22 -0.91129 0.00001 0.00000 0.00169 0.00169 -0.90961 D23 3.08520 0.00001 0.00000 0.00185 0.00185 3.08705 D24 0.90621 0.00002 0.00000 0.00182 0.00182 0.90804 D25 -1.05216 0.00000 0.00000 0.00168 0.00168 -1.05047 D26 3.05204 0.00001 0.00000 0.00166 0.00166 3.05370 D27 0.94120 0.00000 0.00000 0.00156 0.00156 0.94276 D28 -1.23779 0.00001 0.00000 0.00154 0.00154 -1.23625 D29 -0.86893 -0.00001 0.00000 -0.00156 -0.00156 -0.87049 D30 1.38556 0.00000 0.00000 -0.00045 -0.00044 1.38511 D31 -2.14174 0.00000 0.00000 -0.00044 -0.00044 -2.14218 D32 -1.04052 0.00000 0.00000 -0.00006 -0.00006 -1.04058 D33 1.91878 0.00000 0.00000 0.00000 0.00000 1.91879 D34 0.58463 0.00000 0.00000 -0.00002 -0.00002 0.58461 D35 -2.73925 0.00000 0.00000 0.00004 0.00004 -2.73921 D36 -2.97144 0.00000 0.00000 -0.00002 -0.00002 -2.97146 D37 -0.01213 0.00000 0.00000 0.00004 0.00004 -0.01210 D38 -1.91842 0.00000 0.00000 -0.00007 -0.00007 -1.91849 D39 1.04072 0.00001 0.00000 0.00004 0.00004 1.04076 D40 0.01238 0.00000 0.00000 -0.00022 -0.00022 0.01216 D41 2.97152 0.00001 0.00000 -0.00010 -0.00010 2.97142 D42 2.73975 -0.00001 0.00000 -0.00010 -0.00010 2.73966 D43 -0.58429 0.00000 0.00000 0.00001 0.00001 -0.58428 D44 0.00073 -0.00001 0.00000 -0.00059 -0.00059 0.00013 D45 -2.96178 -0.00001 0.00000 -0.00066 -0.00066 -2.96244 D46 2.96308 0.00000 0.00000 -0.00048 -0.00048 2.96260 D47 0.00057 0.00000 0.00000 -0.00055 -0.00055 0.00003 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002914 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-1.291026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385826 0.821528 -0.238662 2 1 0 1.183450 1.353470 -1.160439 3 1 0 1.849880 1.426466 0.530198 4 6 0 1.513898 -0.554247 -0.232911 5 1 0 2.080487 -1.056762 0.540983 6 1 0 1.414429 -1.121994 -1.150180 7 6 0 -0.257613 -1.438751 0.509682 8 1 0 0.009446 -1.039004 1.482985 9 1 0 -0.043903 -2.494277 0.405939 10 6 0 -0.518491 1.369611 0.499681 11 1 0 -0.502792 2.445684 0.388466 12 1 0 -0.182522 1.032726 1.475421 13 6 0 -1.319844 0.584617 -0.303614 14 1 0 -1.941494 1.043671 -1.071860 15 6 0 -1.189280 -0.820447 -0.298680 16 1 0 -1.715175 -1.391538 -1.063312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083324 0.000000 3 H 1.082793 1.818711 0.000000 4 C 1.381736 2.146832 2.149056 0.000000 5 H 2.149040 3.083622 2.493936 1.082799 0.000000 6 H 2.146850 2.486238 3.083494 1.083335 1.818769 7 C 2.893056 3.558436 3.556883 2.114720 2.369305 8 H 2.884453 3.753652 3.220798 2.332951 2.275278 9 H 3.667996 4.331869 4.355924 2.568771 2.568602 10 C 2.114703 2.377575 2.369250 2.892840 3.555795 11 H 2.568667 2.536819 2.567871 3.667797 4.354736 12 H 2.332895 2.986053 2.275771 2.883526 3.218749 13 C 2.716799 2.755316 3.383947 3.054849 3.869072 14 H 3.437241 3.141513 4.133720 3.898322 4.815539 15 C 3.054645 3.331425 3.869386 2.717050 3.384118 16 H 3.897938 3.993311 4.815603 3.437664 4.134354 6 7 8 9 10 6 H 0.000000 7 C 2.377226 0.000000 8 H 2.985703 1.085559 0.000000 9 H 2.536020 1.081928 1.811268 0.000000 10 C 3.558977 2.820470 2.654624 3.894053 0.000000 11 H 4.332609 3.894052 3.688281 4.961260 1.081920 12 H 3.753246 2.654522 2.080619 3.688191 1.085557 13 C 3.332483 2.425655 2.755920 3.407503 1.379734 14 H 3.994804 3.391040 3.830266 4.278062 2.144975 15 C 2.755954 1.379765 2.158482 2.147110 2.425632 16 H 3.142391 2.145000 3.095517 2.483522 3.391009 11 12 13 14 15 11 H 0.000000 12 H 1.811214 0.000000 13 C 2.147119 2.158534 0.000000 14 H 2.483557 3.095601 1.089670 0.000000 15 C 3.407499 2.755947 1.411126 2.153734 0.000000 16 H 4.278061 3.830306 2.153744 2.445718 1.089666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.456460 -0.690688 -0.254324 2 1 0 -1.292669 -1.242488 -1.172082 3 1 0 -1.984272 -1.247174 0.509992 4 6 0 -1.456469 0.691047 -0.253661 5 1 0 -1.983738 1.246761 0.511600 6 1 0 -1.293218 1.243749 -1.170985 7 6 0 0.379917 1.410273 0.509518 8 1 0 0.064682 1.040587 1.480289 9 1 0 0.266331 2.480674 0.400391 10 6 0 0.379362 -1.410197 0.509896 11 1 0 0.265353 -2.480586 0.401174 12 1 0 0.063796 -1.040032 1.480375 13 6 0 1.260124 -0.705823 -0.284950 14 1 0 1.846172 -1.223346 -1.043962 15 6 0 1.260360 0.705303 -0.285209 16 1 0 1.846551 1.222372 -1.044414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992274 3.8661691 2.4556623 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470654809 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Lab Y3\Exercise 1\TS_Freeze_OptFreq2_jmol_PM6_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000004 0.000327 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860205563 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0054 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 0.000001777 0.000025345 0.000006226 2 1 -0.000004447 0.000003601 -0.000004221 3 1 -0.000009618 0.000000105 0.000010634 4 6 -0.000001399 -0.000035655 -0.000001197 5 1 0.000004778 0.000001250 -0.000002228 6 1 -0.000009793 -0.000002532 0.000003466 7 6 -0.000001504 -0.000007646 0.000006049 8 1 0.000011882 0.000002544 -0.000004952 9 1 0.000000399 0.000001964 0.000003406 10 6 0.000039766 0.000026987 0.000011703 11 1 -0.000009211 0.000004380 0.000001613 12 1 -0.000002450 -0.000003547 0.000000329 13 6 -0.000014205 -0.000040822 -0.000024886 14 1 -0.000003803 -0.000000677 0.000002002 15 6 -0.000002392 0.000023272 -0.000006243 16 1 0.000000220 0.000001433 -0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040822 RMS 0.000013161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036441 RMS 0.000006057 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08799 0.00151 0.00570 0.00643 0.00817 Eigenvalues --- 0.01267 0.01355 0.01528 0.01596 0.01861 Eigenvalues --- 0.02084 0.02349 0.02589 0.02770 0.03041 Eigenvalues --- 0.03415 0.03994 0.04411 0.04832 0.05399 Eigenvalues --- 0.05825 0.06206 0.06561 0.08030 0.09379 Eigenvalues --- 0.10748 0.10980 0.12114 0.21774 0.22677 Eigenvalues --- 0.24989 0.26102 0.26435 0.27086 0.27232 Eigenvalues --- 0.27339 0.27684 0.27932 0.40060 0.60887 Eigenvalues --- 0.62330 0.68655 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D42 D34 1 0.56166 0.49958 0.22447 0.20041 -0.18432 A23 D35 D1 D6 R18 1 0.17348 -0.16360 0.14901 -0.14295 0.14146 RFO step: Lambda0=3.099140583D-09 Lambda=-5.65912613D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046270 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 0.00001 0.00000 0.00001 0.00001 2.04720 R2 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R3 2.61110 0.00003 0.00000 0.00003 0.00003 2.61113 R4 3.99621 -0.00001 0.00000 0.00022 0.00022 3.99643 R5 4.40853 0.00000 0.00000 -0.00018 -0.00018 4.40835 R6 2.04619 0.00000 0.00000 0.00000 0.00000 2.04620 R7 2.04721 0.00000 0.00000 0.00000 0.00000 2.04720 R8 3.99624 -0.00001 0.00000 -0.00015 -0.00015 3.99610 R9 4.40864 -0.00001 0.00000 -0.00013 -0.00013 4.40851 R10 4.29965 0.00000 0.00000 0.00051 0.00051 4.30016 R11 2.05141 0.00000 0.00000 0.00001 0.00001 2.05142 R12 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R15 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R16 2.60732 0.00004 0.00000 0.00004 0.00004 2.60736 R17 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R18 2.66664 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R19 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 A2 2.10571 0.00000 0.00000 0.00002 0.00002 2.10573 A3 1.57239 0.00000 0.00000 -0.00035 -0.00035 1.57204 A4 2.04332 0.00000 0.00000 -0.00042 -0.00042 2.04291 A5 2.11016 0.00000 0.00000 -0.00002 -0.00002 2.11015 A6 1.56401 0.00000 0.00000 -0.00006 -0.00006 1.56395 A7 1.28264 0.00000 0.00000 -0.00039 -0.00039 1.28225 A8 1.91779 0.00000 0.00000 0.00018 0.00018 1.91797 A9 1.72075 0.00000 0.00000 0.00050 0.00050 1.72125 A10 2.11013 0.00000 0.00000 0.00001 0.00001 2.11013 A11 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A12 1.91800 0.00000 0.00000 -0.00017 -0.00017 1.91783 A13 1.72155 0.00000 0.00000 -0.00052 -0.00052 1.72102 A14 1.99323 0.00000 0.00000 -0.00003 -0.00003 1.99321 A15 1.56405 0.00000 0.00000 -0.00001 -0.00001 1.56405 A16 1.57201 0.00000 0.00000 0.00021 0.00021 1.57221 A17 2.04278 0.00000 0.00000 0.00032 0.00032 2.04310 A18 1.78126 0.00000 0.00000 -0.00001 -0.00001 1.78125 A19 1.74415 0.00000 0.00000 -0.00011 -0.00011 1.74404 A20 1.97864 0.00000 0.00000 -0.00004 -0.00004 1.97860 A21 2.12514 0.00000 0.00000 0.00005 0.00005 2.12519 A22 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A23 1.42008 0.00000 0.00000 -0.00030 -0.00030 1.41977 A24 1.78116 0.00001 0.00000 0.00026 0.00026 1.78142 A25 1.74395 -0.00001 0.00000 0.00004 0.00004 1.74399 A26 1.97856 0.00000 0.00000 0.00006 0.00006 1.97863 A27 2.11116 0.00000 0.00000 -0.00005 -0.00005 2.11111 A28 2.12528 -0.00001 0.00000 -0.00005 -0.00005 2.12522 A29 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A30 2.10683 0.00000 0.00000 0.00003 0.00003 2.10685 A31 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A32 2.10682 0.00001 0.00000 0.00002 0.00002 2.10684 A33 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A34 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 D1 2.71478 0.00000 0.00000 -0.00063 -0.00063 2.71415 D2 0.00058 0.00000 0.00000 -0.00060 -0.00060 -0.00001 D3 -1.78785 0.00000 0.00000 -0.00075 -0.00075 -1.78860 D4 -2.24477 0.00000 0.00000 -0.00057 -0.00057 -2.24534 D5 0.00074 0.00000 0.00000 -0.00090 -0.00090 -0.00016 D6 -2.71346 -0.00001 0.00000 -0.00087 -0.00087 -2.71433 D7 1.78129 0.00000 0.00000 -0.00102 -0.00102 1.78028 D8 1.32437 0.00000 0.00000 -0.00084 -0.00084 1.32354 D9 -1.77964 0.00000 0.00000 -0.00094 -0.00094 -1.78058 D10 1.78935 0.00000 0.00000 -0.00090 -0.00090 1.78844 D11 0.00092 0.00000 0.00000 -0.00106 -0.00106 -0.00014 D12 -0.45601 0.00000 0.00000 -0.00088 -0.00088 -0.45688 D13 -1.32303 0.00000 0.00000 -0.00073 -0.00073 -1.32376 D14 2.24596 0.00000 0.00000 -0.00070 -0.00070 2.24526 D15 0.45752 0.00000 0.00000 -0.00085 -0.00085 0.45667 D16 0.00060 0.00000 0.00000 -0.00067 -0.00067 -0.00007 D17 -0.94420 0.00000 0.00000 0.00078 0.00078 -0.94342 D18 1.23478 0.00000 0.00000 0.00084 0.00084 1.23562 D19 1.04896 0.00000 0.00000 0.00088 0.00088 1.04984 D20 -3.05525 0.00000 0.00000 0.00093 0.00093 -3.05431 D21 -3.08859 0.00000 0.00000 0.00087 0.00087 -3.08771 D22 -0.90961 0.00000 0.00000 0.00093 0.00093 -0.90868 D23 3.08705 0.00000 0.00000 0.00092 0.00091 3.08796 D24 0.90804 0.00000 0.00000 0.00092 0.00092 0.90895 D25 -1.05047 0.00000 0.00000 0.00088 0.00088 -1.04959 D26 3.05370 0.00000 0.00000 0.00088 0.00088 3.05458 D27 0.94276 0.00000 0.00000 0.00085 0.00085 0.94362 D28 -1.23625 0.00000 0.00000 0.00085 0.00085 -1.23540 D29 -0.87049 0.00000 0.00000 -0.00068 -0.00068 -0.87117 D30 1.38511 0.00000 0.00000 -0.00025 -0.00025 1.38486 D31 -2.14218 0.00000 0.00000 -0.00010 -0.00010 -2.14228 D32 -1.04058 0.00000 0.00000 -0.00022 -0.00021 -1.04079 D33 1.91879 0.00000 0.00000 -0.00019 -0.00019 1.91860 D34 0.58461 -0.00001 0.00000 -0.00028 -0.00028 0.58433 D35 -2.73921 0.00000 0.00000 -0.00026 -0.00026 -2.73947 D36 -2.97146 0.00000 0.00000 -0.00014 -0.00014 -2.97160 D37 -0.01210 0.00000 0.00000 -0.00011 -0.00011 -0.01221 D38 -1.91849 0.00000 0.00000 -0.00034 -0.00034 -1.91883 D39 1.04076 0.00000 0.00000 -0.00019 -0.00019 1.04057 D40 0.01216 0.00000 0.00000 -0.00002 -0.00002 0.01214 D41 2.97142 0.00001 0.00000 0.00013 0.00013 2.97155 D42 2.73966 0.00000 0.00000 -0.00012 -0.00012 2.73953 D43 -0.58428 0.00000 0.00000 0.00003 0.00003 -0.58425 D44 0.00013 0.00000 0.00000 -0.00011 -0.00011 0.00003 D45 -2.96244 0.00000 0.00000 -0.00013 -0.00013 -2.96257 D46 2.96260 0.00000 0.00000 0.00004 0.00004 2.96264 D47 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001774 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-2.674590D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1147 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3329 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,7) 2.1147 -DE/DX = 0.0 ! ! R9 R(4,8) 2.333 -DE/DX = 0.0 ! ! R10 R(5,8) 2.2753 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,15) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0856 -DE/DX = 0.0 ! ! R16 R(10,13) 1.3797 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(13,15) 1.4111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1996 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6482 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0914 -DE/DX = 0.0 ! ! A4 A(2,1,12) 117.0738 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.9035 -DE/DX = 0.0 ! ! A6 A(3,1,10) 89.6113 -DE/DX = 0.0 ! ! A7 A(3,1,12) 73.4901 -DE/DX = 0.0 ! ! A8 A(4,1,10) 109.8813 -DE/DX = 0.0 ! ! A9 A(4,1,12) 98.5918 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.9014 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.649 -DE/DX = 0.0 ! ! A12 A(1,4,7) 109.8934 -DE/DX = 0.0 ! ! A13 A(1,4,8) 98.6373 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2039 -DE/DX = 0.0 ! ! A15 A(5,4,7) 89.6135 -DE/DX = 0.0 ! ! A16 A(6,4,7) 90.0694 -DE/DX = 0.0 ! ! A17 A(6,4,8) 117.0426 -DE/DX = 0.0 ! ! A18 A(4,7,9) 102.0587 -DE/DX = 0.0 ! ! A19 A(4,7,15) 99.9324 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3678 -DE/DX = 0.0 ! ! A21 A(8,7,15) 121.7615 -DE/DX = 0.0 ! ! A22 A(9,7,15) 120.9565 -DE/DX = 0.0 ! ! A23 A(5,8,7) 81.3644 -DE/DX = 0.0 ! ! A24 A(1,10,11) 102.0532 -DE/DX = 0.0 ! ! A25 A(1,10,13) 99.9207 -DE/DX = 0.0 ! ! A26 A(11,10,12) 113.3634 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.9607 -DE/DX = 0.0 ! ! A28 A(12,10,13) 121.7695 -DE/DX = 0.0 ! ! A29 A(10,13,14) 120.1413 -DE/DX = 0.0 ! ! A30 A(10,13,15) 120.7123 -DE/DX = 0.0 ! ! A31 A(14,13,15) 118.341 -DE/DX = 0.0 ! ! A32 A(7,15,13) 120.712 -DE/DX = 0.0 ! ! A33 A(7,15,16) 120.1413 -DE/DX = 0.0 ! ! A34 A(13,15,16) 118.3423 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5454 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0333 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -102.4363 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -128.6159 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0423 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.4698 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 102.0606 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 75.881 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -101.9659 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 102.522 -DE/DX = 0.0 ! ! D11 D(10,1,4,7) 0.0524 -DE/DX = 0.0 ! ! D12 D(10,1,4,8) -26.1272 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -75.8041 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 128.6838 -DE/DX = 0.0 ! ! D15 D(12,1,4,7) 26.2142 -DE/DX = 0.0 ! ! D16 D(12,1,4,8) 0.0346 -DE/DX = 0.0 ! ! D17 D(2,1,10,11) -54.0987 -DE/DX = 0.0 ! ! D18 D(2,1,10,13) 70.7477 -DE/DX = 0.0 ! ! D19 D(3,1,10,11) 60.1008 -DE/DX = 0.0 ! ! D20 D(3,1,10,13) -175.0527 -DE/DX = 0.0 ! ! D21 D(4,1,10,11) -176.963 -DE/DX = 0.0 ! ! D22 D(4,1,10,13) -52.1166 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) 176.8749 -DE/DX = 0.0 ! ! D24 D(1,4,7,15) 52.0266 -DE/DX = 0.0 ! ! D25 D(5,4,7,9) -60.1876 -DE/DX = 0.0 ! ! D26 D(5,4,7,15) 174.9641 -DE/DX = 0.0 ! ! D27 D(6,4,7,9) 54.0164 -DE/DX = 0.0 ! ! D28 D(6,4,7,15) -70.8319 -DE/DX = 0.0 ! ! D29 D(7,5,8,4) -49.8752 -DE/DX = 0.0 ! ! D30 D(9,7,8,5) 79.3611 -DE/DX = 0.0 ! ! D31 D(15,7,8,5) -122.7379 -DE/DX = 0.0 ! ! D32 D(4,7,15,13) -59.6207 -DE/DX = 0.0 ! ! D33 D(4,7,15,16) 109.9385 -DE/DX = 0.0 ! ! D34 D(8,7,15,13) 33.4957 -DE/DX = 0.0 ! ! D35 D(8,7,15,16) -156.9451 -DE/DX = 0.0 ! ! D36 D(9,7,15,13) -170.2523 -DE/DX = 0.0 ! ! D37 D(9,7,15,16) -0.6931 -DE/DX = 0.0 ! ! D38 D(1,10,13,14) -109.9214 -DE/DX = 0.0 ! ! D39 D(1,10,13,15) 59.6314 -DE/DX = 0.0 ! ! D40 D(11,10,13,14) 0.6969 -DE/DX = 0.0 ! ! D41 D(11,10,13,15) 170.2497 -DE/DX = 0.0 ! ! D42 D(12,10,13,14) 156.9707 -DE/DX = 0.0 ! ! D43 D(12,10,13,15) -33.4765 -DE/DX = 0.0 ! ! D44 D(10,13,15,7) 0.0077 -DE/DX = 0.0 ! ! D45 D(10,13,15,16) -169.7354 -DE/DX = 0.0 ! ! D46 D(14,13,15,7) 169.7447 -DE/DX = 0.0 ! ! D47 D(14,13,15,16) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385826 0.821528 -0.238662 2 1 0 1.183450 1.353470 -1.160439 3 1 0 1.849880 1.426466 0.530198 4 6 0 1.513898 -0.554247 -0.232911 5 1 0 2.080487 -1.056762 0.540983 6 1 0 1.414429 -1.121994 -1.150180 7 6 0 -0.257613 -1.438751 0.509682 8 1 0 0.009446 -1.039004 1.482985 9 1 0 -0.043903 -2.494277 0.405939 10 6 0 -0.518491 1.369611 0.499681 11 1 0 -0.502792 2.445684 0.388466 12 1 0 -0.182522 1.032726 1.475421 13 6 0 -1.319844 0.584617 -0.303614 14 1 0 -1.941494 1.043671 -1.071860 15 6 0 -1.189280 -0.820447 -0.298680 16 1 0 -1.715175 -1.391538 -1.063312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083324 0.000000 3 H 1.082793 1.818711 0.000000 4 C 1.381736 2.146832 2.149056 0.000000 5 H 2.149040 3.083622 2.493936 1.082799 0.000000 6 H 2.146850 2.486238 3.083494 1.083335 1.818769 7 C 2.893056 3.558436 3.556883 2.114720 2.369305 8 H 2.884453 3.753652 3.220798 2.332951 2.275278 9 H 3.667996 4.331869 4.355924 2.568771 2.568602 10 C 2.114703 2.377575 2.369250 2.892840 3.555795 11 H 2.568667 2.536819 2.567871 3.667797 4.354736 12 H 2.332895 2.986053 2.275771 2.883526 3.218749 13 C 2.716799 2.755316 3.383947 3.054849 3.869072 14 H 3.437241 3.141513 4.133720 3.898322 4.815539 15 C 3.054645 3.331425 3.869386 2.717050 3.384118 16 H 3.897938 3.993311 4.815603 3.437664 4.134354 6 7 8 9 10 6 H 0.000000 7 C 2.377226 0.000000 8 H 2.985703 1.085559 0.000000 9 H 2.536020 1.081928 1.811268 0.000000 10 C 3.558977 2.820470 2.654624 3.894053 0.000000 11 H 4.332609 3.894052 3.688281 4.961260 1.081920 12 H 3.753246 2.654522 2.080619 3.688191 1.085557 13 C 3.332483 2.425655 2.755920 3.407503 1.379734 14 H 3.994804 3.391040 3.830266 4.278062 2.144975 15 C 2.755954 1.379765 2.158482 2.147110 2.425632 16 H 3.142391 2.145000 3.095517 2.483522 3.391009 11 12 13 14 15 11 H 0.000000 12 H 1.811214 0.000000 13 C 2.147119 2.158534 0.000000 14 H 2.483557 3.095601 1.089670 0.000000 15 C 3.407499 2.755947 1.411126 2.153734 0.000000 16 H 4.278061 3.830306 2.153744 2.445718 1.089666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.456460 -0.690688 -0.254324 2 1 0 -1.292669 -1.242488 -1.172082 3 1 0 -1.984272 -1.247174 0.509992 4 6 0 -1.456469 0.691047 -0.253661 5 1 0 -1.983738 1.246761 0.511600 6 1 0 -1.293218 1.243749 -1.170985 7 6 0 0.379917 1.410273 0.509518 8 1 0 0.064682 1.040587 1.480289 9 1 0 0.266331 2.480674 0.400391 10 6 0 0.379362 -1.410197 0.509896 11 1 0 0.265353 -2.480586 0.401174 12 1 0 0.063796 -1.040032 1.480375 13 6 0 1.260124 -0.705823 -0.284950 14 1 0 1.846172 -1.223346 -1.043962 15 6 0 1.260360 0.705303 -0.285209 16 1 0 1.846551 1.222372 -1.044414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992274 3.8661691 2.4556623 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.27706 0.50619 -0.11928 -0.12808 -0.40897 2 1PX 0.04593 -0.04486 -0.03282 0.05738 0.03695 3 1PY 0.06285 0.14402 0.08518 -0.08310 0.27846 4 1PZ 0.01259 -0.00504 -0.01092 0.06218 0.00334 5 2 H 1S 0.11893 0.19664 -0.08202 -0.05949 -0.27195 6 3 H 1S 0.11321 0.21069 -0.07931 -0.01910 -0.28971 7 4 C 1S 0.27704 0.50617 0.11941 -0.12789 0.40903 8 1PX 0.04592 -0.04486 0.03282 0.05739 -0.03697 9 1PY -0.06287 -0.14403 0.08515 0.08318 0.27843 10 1PZ 0.01252 -0.00517 0.01093 0.06221 -0.00306 11 5 H 1S 0.11321 0.21067 0.07934 -0.01897 0.28971 12 6 H 1S 0.11891 0.19664 0.08211 -0.05933 0.27197 13 7 C 1S 0.34933 -0.08938 0.47060 0.36864 -0.04142 14 1PX 0.04145 -0.11783 0.05603 -0.05847 -0.16477 15 1PY -0.09847 0.03985 0.01111 0.08498 0.02308 16 1PZ -0.05783 0.03547 -0.05756 0.12102 0.05070 17 8 H 1S 0.16151 -0.00780 0.17527 0.23628 0.03392 18 9 H 1S 0.12144 -0.01632 0.22681 0.21650 0.00730 19 10 C 1S 0.34939 -0.08929 -0.47056 0.36870 0.04125 20 1PX 0.04149 -0.11784 -0.05604 -0.05849 0.16478 21 1PY 0.09844 -0.03979 0.01115 -0.08493 0.02309 22 1PZ -0.05787 0.03546 0.05758 0.12104 -0.05067 23 11 H 1S 0.12147 -0.01627 -0.22680 0.21653 -0.00744 24 12 H 1S 0.16153 -0.00774 -0.17522 0.23630 -0.03398 25 13 C 1S 0.42078 -0.30399 -0.28785 -0.26960 0.18325 26 1PX -0.08919 -0.01585 0.08316 -0.14993 0.01605 27 1PY 0.06852 -0.06944 0.20463 -0.20391 -0.12107 28 1PZ 0.05898 -0.01161 -0.06472 0.17742 0.00870 29 14 H 1S 0.13873 -0.12361 -0.13520 -0.18305 0.11914 30 15 C 1S 0.42075 -0.30404 0.28784 -0.26966 -0.18313 31 1PX -0.08919 -0.01581 -0.08308 -0.14984 -0.01599 32 1PY -0.06849 0.06941 0.20468 0.20398 -0.12120 33 1PZ 0.05901 -0.01164 0.06468 0.17735 -0.00872 34 16 H 1S 0.13871 -0.12363 0.13518 -0.18308 -0.11907 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.14379 -0.01027 -0.00301 -0.02072 0.02211 2 1PX 0.03178 0.00559 -0.20027 0.10982 0.11576 3 1PY 0.09371 0.09564 -0.04490 -0.19069 0.56138 4 1PZ 0.04992 0.13624 0.42612 -0.22212 -0.02960 5 2 H 1S -0.12485 -0.11904 -0.24206 0.19876 -0.17004 6 3 H 1S -0.07760 0.02115 0.28218 -0.07454 -0.25521 7 4 C 1S 0.14378 -0.01039 -0.00309 -0.02076 0.02205 8 1PX -0.03190 0.00562 -0.20012 0.10977 0.11574 9 1PY 0.09360 -0.09585 0.04444 0.19089 -0.56137 10 1PZ -0.04952 0.13628 0.42626 -0.22196 -0.03015 11 5 H 1S 0.07770 0.02117 0.28216 -0.07457 -0.25519 12 6 H 1S 0.12462 -0.11921 -0.24211 0.19872 -0.17011 13 7 C 1S -0.23984 -0.06004 -0.00914 -0.00424 0.02879 14 1PX 0.14981 -0.01550 -0.08305 -0.24083 -0.00974 15 1PY -0.11929 -0.34617 0.09874 0.04823 0.04927 16 1PZ -0.25296 0.15550 0.15892 0.30685 0.14777 17 8 H 1S -0.24389 0.14810 0.10473 0.23685 0.10521 18 9 H 1S -0.18745 -0.26310 0.05771 0.03522 0.03404 19 10 C 1S 0.23977 -0.06015 -0.00931 -0.00420 0.02877 20 1PX -0.14998 -0.01540 -0.08317 -0.24090 -0.00979 21 1PY -0.11904 0.34628 -0.09870 -0.04810 -0.04882 22 1PZ 0.25310 0.15525 0.15870 0.30685 0.14792 23 11 H 1S 0.18736 -0.26317 0.05770 0.03530 0.03373 24 12 H 1S 0.24398 0.14799 0.10453 0.23688 0.10537 25 13 C 1S -0.28057 -0.00132 0.02511 -0.01989 -0.01972 26 1PX -0.07040 -0.13016 0.20767 0.18656 0.14025 27 1PY 0.16674 0.29726 0.03792 0.28606 -0.05537 28 1PZ 0.11738 0.23159 -0.13239 -0.16012 -0.07085 29 14 H 1S -0.25961 -0.24387 0.13837 0.04721 0.10228 30 15 C 1S 0.28064 -0.00142 0.02501 -0.01987 -0.01984 31 1PX 0.07051 -0.13027 0.20760 0.18646 0.14027 32 1PY 0.16651 -0.29719 -0.03811 -0.28617 0.05526 33 1PZ -0.11745 0.23176 -0.13224 -0.16002 -0.07092 34 16 H 1S 0.25962 -0.24397 0.13821 0.04721 0.10222 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.02236 0.01003 0.00115 0.00356 0.00031 2 1PX -0.00035 -0.30387 0.11800 -0.16860 -0.15824 3 1PY -0.00376 -0.03403 -0.00193 0.10870 -0.00119 4 1PZ 0.04554 -0.18812 -0.27057 -0.04890 0.37595 5 2 H 1S -0.02443 0.09058 0.20019 -0.03161 -0.27953 6 3 H 1S 0.03509 0.02614 -0.20528 -0.00857 0.28237 7 4 C 1S -0.02240 0.01003 -0.00102 0.00357 -0.00035 8 1PX 0.00022 -0.30262 -0.12025 -0.16832 0.15879 9 1PY -0.00332 0.03421 -0.00173 -0.10866 -0.00074 10 1PZ -0.04536 -0.19090 0.26895 -0.04968 -0.37573 11 5 H 1S -0.03486 0.02386 0.20551 -0.00914 -0.28247 12 6 H 1S 0.02447 0.09277 -0.19927 -0.03103 0.27942 13 7 C 1S -0.05074 -0.00682 -0.05273 0.00567 -0.01049 14 1PX -0.08755 0.31340 -0.11233 0.07403 -0.10624 15 1PY 0.48467 -0.04629 -0.01178 0.32977 -0.05737 16 1PZ -0.11777 0.22494 0.29589 -0.03680 0.23671 17 8 H 1S -0.18670 0.09043 0.20105 -0.15800 0.18472 18 9 H 1S 0.34736 -0.08474 -0.05442 0.26953 -0.06297 19 10 C 1S 0.05073 -0.00722 0.05264 0.00579 0.01052 20 1PX 0.08755 0.31248 0.11528 0.07450 0.10558 21 1PY 0.48467 0.04641 -0.01104 -0.33005 -0.05639 22 1PZ 0.11753 0.22757 -0.29364 -0.03790 -0.23675 23 11 H 1S -0.34734 -0.08523 0.05322 0.26984 0.06214 24 12 H 1S 0.18666 0.09214 -0.19995 -0.15896 -0.18424 25 13 C 1S 0.06367 0.02339 -0.06552 0.04689 -0.02036 26 1PX -0.14283 0.28564 -0.24986 0.04206 -0.14741 27 1PY 0.00420 -0.18505 0.02427 0.38706 -0.00582 28 1PZ 0.20132 0.27532 0.20782 0.19881 0.13700 29 14 H 1S -0.12699 0.05566 -0.27218 -0.22294 -0.16154 30 15 C 1S -0.06367 0.02279 0.06564 0.04705 0.02019 31 1PX 0.14271 0.28357 0.25252 0.04280 0.14686 32 1PY 0.00392 0.18480 0.02654 -0.38699 -0.00494 33 1PZ -0.20139 0.27692 -0.20559 0.19814 -0.13804 34 16 H 1S 0.12692 0.05335 0.27309 -0.22198 0.16219 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09826 1 1 C 1S -0.02559 0.07513 0.04537 -0.07014 -0.05851 2 1PX 0.21765 0.47734 0.21418 -0.48705 -0.34844 3 1PY 0.02269 -0.10011 -0.04221 0.07041 0.05640 4 1PZ 0.10882 0.18598 0.09095 -0.19705 -0.14656 5 2 H 1S -0.07562 0.02337 0.04268 0.03124 0.00193 6 3 H 1S -0.05226 0.01013 0.04858 0.04314 -0.00073 7 4 C 1S 0.02549 0.07514 0.04536 0.07013 0.05849 8 1PX -0.21833 0.47725 0.21408 0.48724 0.34855 9 1PY 0.02270 0.09994 0.04210 0.07021 0.05627 10 1PZ -0.10904 0.18552 0.09074 0.19688 0.14635 11 5 H 1S 0.05215 0.01004 0.04852 -0.04300 0.00084 12 6 H 1S 0.07571 0.02363 0.04279 -0.03134 -0.00200 13 7 C 1S -0.05753 -0.04450 -0.08132 -0.01822 -0.04928 14 1PX 0.46806 0.03552 0.47988 -0.03014 0.34800 15 1PY 0.16011 0.03833 0.14474 0.00645 0.09825 16 1PZ 0.26428 -0.04235 0.28349 -0.02146 0.17979 17 8 H 1S -0.00656 -0.09705 0.01207 -0.07277 0.01737 18 9 H 1S 0.04134 0.00874 0.00708 -0.00185 -0.02130 19 10 C 1S 0.05754 -0.04443 -0.08127 0.01820 0.04922 20 1PX -0.46794 0.03493 0.47974 0.03034 -0.34795 21 1PY 0.16019 -0.03815 -0.14478 0.00639 0.09828 22 1PZ -0.26440 -0.04267 0.28369 0.02156 -0.17996 23 11 H 1S -0.04134 0.00868 0.00707 0.00186 0.02133 24 12 H 1S 0.00670 -0.09704 0.01200 0.07274 -0.01733 25 13 C 1S 0.00048 0.00638 -0.00425 -0.01679 0.05371 26 1PX -0.20677 0.34167 -0.22880 -0.34370 0.30367 27 1PY 0.03531 -0.02184 0.04737 0.00931 -0.00289 28 1PZ -0.25430 0.29649 -0.20897 -0.29257 0.29853 29 14 H 1S 0.05374 -0.00662 -0.03355 0.01098 -0.00101 30 15 C 1S -0.00049 0.00638 -0.00425 0.01679 -0.05369 31 1PX 0.20638 0.34197 -0.22900 0.34361 -0.30370 32 1PY 0.03528 0.02188 -0.04737 0.00928 -0.00287 33 1PZ 0.25394 0.29679 -0.20907 0.29246 -0.29849 34 16 H 1S -0.05377 -0.00667 -0.03358 -0.01100 0.00100 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21629 1 1 C 1S 0.01087 0.00310 0.20530 -0.02364 -0.01612 2 1PX 0.00026 0.01144 0.06710 0.17278 -0.00054 3 1PY 0.02358 -0.00178 0.62731 0.02538 0.01615 4 1PZ 0.00048 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0.02670 8 1PX -0.01920 0.03848 -0.02251 -0.13202 0.00499 9 1PY -0.00769 0.02376 0.06785 -0.03117 -0.04022 10 1PZ -0.00267 -0.01449 -0.01961 0.06242 -0.02918 11 5 H 1S -0.00315 0.07160 -0.07825 -0.40778 0.02331 12 6 H 1S -0.00427 0.03596 -0.10366 -0.25294 -0.01882 13 7 C 1S 0.21309 -0.16690 0.39973 0.00823 0.18652 14 1PX 0.23180 0.01925 -0.04573 0.01070 -0.05093 15 1PY -0.03838 0.11588 0.14267 0.01543 0.36963 16 1PZ -0.34159 -0.15121 0.14474 0.01121 -0.00770 17 8 H 1S 0.20187 0.31417 -0.32122 0.00309 -0.02482 18 9 H 1S -0.14880 -0.00147 -0.38442 -0.00013 -0.43406 19 10 C 1S -0.21354 0.16688 0.39965 -0.00851 -0.18670 20 1PX -0.23215 -0.01929 -0.04596 -0.01076 0.05089 21 1PY -0.03907 0.11585 -0.14256 0.01550 0.36987 22 1PZ 0.34134 0.15105 0.14486 -0.01122 0.00791 23 11 H 1S 0.14821 0.00138 -0.38434 0.00036 0.43443 24 12 H 1S -0.20115 -0.31406 -0.32128 -0.00292 0.02458 25 13 C 1S 0.35242 -0.34035 -0.00631 -0.07368 -0.15113 26 1PX -0.24881 -0.13157 0.05828 -0.04247 0.07865 27 1PY -0.03131 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1PX 0.12656 -0.00550 -0.04608 0.02339 15 1PY 0.14343 0.02424 -0.01166 0.08958 16 1PZ -0.22878 -0.00939 0.05709 -0.17362 17 8 H 1S 0.17199 0.01356 -0.12858 0.38436 18 9 H 1S -0.19947 -0.02565 -0.06122 0.10420 19 10 C 1S 0.09224 0.00311 0.10172 0.31167 20 1PX 0.12667 0.00378 -0.04627 -0.02348 21 1PY -0.14298 0.02454 0.01081 0.08964 22 1PZ -0.22875 0.01147 0.05667 0.17357 23 11 H 1S -0.19882 0.02314 -0.06215 -0.10420 24 12 H 1S 0.17209 -0.01834 -0.12803 -0.38436 25 13 C 1S -0.29834 -0.01234 0.01777 0.06276 26 1PX -0.06793 0.01101 0.03835 0.19797 27 1PY 0.24328 -0.02397 -0.01451 -0.05215 28 1PZ 0.12809 -0.01451 -0.02839 -0.26129 29 14 H 1S 0.39630 -0.01185 -0.05110 -0.28377 30 15 C 1S -0.29808 0.01295 0.01732 -0.06273 31 1PX -0.06818 -0.00959 0.03868 -0.19798 32 1PY -0.24362 -0.02345 0.01536 -0.05197 33 1PZ 0.12836 0.01346 -0.02888 0.26133 34 16 H 1S 0.39649 0.01000 -0.05146 0.28375 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01110 1.02285 3 1PY -0.05837 0.00966 1.02275 4 1PZ 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0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86256 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07118 17 8 H 1S 0.00000 0.85080 18 9 H 1S 0.00000 0.00000 0.86534 19 10 C 1S 0.00000 0.00000 0.00000 1.12396 20 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.08815 22 1PZ 0.00000 1.07113 23 11 H 1S 0.00000 0.00000 0.86534 24 12 H 1S 0.00000 0.00000 0.00000 0.85079 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00955 27 1PY 0.00000 0.99310 28 1PZ 0.00000 0.00000 1.05069 29 14 H 1S 0.00000 0.00000 0.00000 0.86250 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PX 1.00956 32 1PY 0.00000 0.99306 33 1PZ 0.00000 0.00000 1.05072 34 16 H 1S 0.00000 0.00000 0.00000 0.86250 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02285 3 1PY 1.02275 4 1PZ 1.11572 5 2 H 1S 0.85616 6 3 H 1S 0.86255 7 4 C 1S 1.11900 8 1PX 1.02284 9 1PY 1.02277 10 1PZ 1.11573 11 5 H 1S 0.86256 12 6 H 1S 0.85614 13 7 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08811 16 1PZ 1.07118 17 8 H 1S 0.85080 18 9 H 1S 0.86534 19 10 C 1S 1.12396 20 1PX 0.98518 21 1PY 1.08815 22 1PZ 1.07113 23 11 H 1S 0.86534 24 12 H 1S 0.85079 25 13 C 1S 1.10056 26 1PX 1.00955 27 1PY 0.99310 28 1PZ 1.05069 29 14 H 1S 0.86250 30 15 C 1S 1.10057 31 1PX 1.00956 32 1PY 0.99306 33 1PZ 1.05072 34 16 H 1S 0.86250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280316 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856156 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862546 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280332 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862558 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268446 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.268425 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865343 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850794 13 C 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 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.153900 0.000000 0.000000 0.000000 14 H 0.000000 0.862497 0.000000 0.000000 15 C 0.000000 0.000000 4.153906 0.000000 16 H 0.000000 0.000000 0.000000 0.862498 Mulliken charges: 1 1 C -0.280316 2 H 0.143844 3 H 0.137454 4 C -0.280332 5 H 0.137442 6 H 0.143857 7 C -0.268446 8 H 0.149203 9 H 0.134658 10 C -0.268425 11 H 0.134657 12 H 0.149206 13 C -0.153900 14 H 0.137503 15 C -0.153906 16 H 0.137502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000967 7 C 0.015415 10 C 0.015438 13 C -0.016397 15 C -0.016404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5319 Y= 0.0000 Z= 0.1476 Tot= 0.5520 N-N= 1.440470654809D+02 E-N=-2.461440794264D+02 KE=-2.102709652677D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952678 -0.971442 3 O -0.926220 -0.941264 4 O -0.805959 -0.818321 5 O -0.751845 -0.777570 6 O -0.656493 -0.680202 7 O -0.619261 -0.613089 8 O -0.588253 -0.586487 9 O -0.530474 -0.499586 10 O -0.512347 -0.489809 11 O -0.501745 -0.505152 12 O -0.462301 -0.453832 13 O -0.461046 -0.480582 14 O -0.440208 -0.447701 15 O -0.429247 -0.457711 16 O -0.327551 -0.360864 17 O -0.325328 -0.354729 18 V 0.017328 -0.260067 19 V 0.030663 -0.254567 20 V 0.098264 -0.218328 21 V 0.184946 -0.168042 22 V 0.193662 -0.188137 23 V 0.209702 -0.151708 24 V 0.210095 -0.237064 25 V 0.216295 -0.211588 26 V 0.218233 -0.178878 27 V 0.224918 -0.243713 28 V 0.229016 -0.244549 29 V 0.234960 -0.245848 30 V 0.238252 -0.189018 31 V 0.239731 -0.207079 32 V 0.244454 -0.201757 33 V 0.244617 -0.228597 34 V 0.249278 -0.209638 Total kinetic energy from orbitals=-2.102709652677D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C6H10|CL8614|10-Nov-2016|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.3858260581,0.8 215282506,-0.2386617953|H,1.1834504861,1.3534698028,-1.1604388554|H,1. 849879679,1.4264660275,0.5301980639|C,1.5138978115,-0.5542472621,-0.23 29105379|H,2.0804865204,-1.0567620975,0.5409825359|H,1.4144287769,-1.1 219939424,-1.1501803939|C,-0.2576131696,-1.4387507947,0.5096817835|H,0 .0094463363,-1.0390039656,1.4829851112|H,-0.0439032132,-2.4942765653,0 .405938998|C,-0.5184910936,1.3696105726,0.4996813503|H,-0.5027922378,2 .4456843998,0.3884656538|H,-0.1825219636,1.0327260896,1.4754211726|C,- 1.3198440064,0.5846173175,-0.3036143057|H,-1.9414943818,1.0436712676,- 1.0718601331|C,-1.1892801083,-0.820446535,-0.2986800049|H,-1.715175494 1,-1.3915375653,-1.063311643||Version=EM64W-G09RevD.01|State=1-A|HF=0. 1128602|RMSD=9.063e-009|RMSF=1.316e-005|Dipole=0.2076067,0.0195524,0.0 607179|PG=C01 [X(C6H10)]||@ YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 14:51:25 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Lab Y3\Exercise 1\TS_Freeze_OptFreq2_jmol_PM6_cl8614.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3858260581,0.8215282506,-0.2386617953 H,0,1.1834504861,1.3534698028,-1.1604388554 H,0,1.849879679,1.4264660275,0.5301980639 C,0,1.5138978115,-0.5542472621,-0.2329105379 H,0,2.0804865204,-1.0567620975,0.5409825359 H,0,1.4144287769,-1.1219939424,-1.1501803939 C,0,-0.2576131696,-1.4387507947,0.5096817835 H,0,0.0094463363,-1.0390039656,1.4829851112 H,0,-0.0439032132,-2.4942765653,0.405938998 C,0,-0.5184910936,1.3696105726,0.4996813503 H,0,-0.5027922378,2.4456843998,0.3884656538 H,0,-0.1825219636,1.0327260896,1.4754211726 C,0,-1.3198440064,0.5846173175,-0.3036143057 H,0,-1.9414943818,1.0436712676,-1.0718601331 C,0,-1.1892801083,-0.820446535,-0.2986800049 H,0,-1.7151754941,-1.3915375653,-1.063311643 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3329 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(4,8) 2.333 calculate D2E/DX2 analytically ! ! R10 R(5,8) 2.2753 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.3797 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1996 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6482 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 90.0914 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 117.0738 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.9035 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 89.6113 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 73.4901 calculate D2E/DX2 analytically ! ! A8 A(4,1,10) 109.8813 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 98.5918 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.9014 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.649 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 109.8934 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 98.6373 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.2039 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 89.6135 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 90.0694 calculate D2E/DX2 analytically ! ! A17 A(6,4,8) 117.0426 calculate D2E/DX2 analytically ! ! A18 A(4,7,9) 102.0587 calculate D2E/DX2 analytically ! ! A19 A(4,7,15) 99.9324 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 113.3678 calculate D2E/DX2 analytically ! ! A21 A(8,7,15) 121.7615 calculate D2E/DX2 analytically ! ! A22 A(9,7,15) 120.9565 calculate D2E/DX2 analytically ! ! A23 A(5,8,7) 81.3644 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 102.0532 calculate D2E/DX2 analytically ! ! A25 A(1,10,13) 99.9207 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 113.3634 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.9607 calculate D2E/DX2 analytically ! ! A28 A(12,10,13) 121.7695 calculate D2E/DX2 analytically ! ! A29 A(10,13,14) 120.1413 calculate D2E/DX2 analytically ! ! A30 A(10,13,15) 120.7123 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 118.341 calculate D2E/DX2 analytically ! ! A32 A(7,15,13) 120.712 calculate D2E/DX2 analytically ! ! A33 A(7,15,16) 120.1413 calculate D2E/DX2 analytically ! ! A34 A(13,15,16) 118.3423 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 155.5454 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0333 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -102.4363 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) -128.6159 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0423 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -155.4698 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 102.0606 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) 75.881 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -101.9659 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) 102.522 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,7) 0.0524 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,8) -26.1272 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) -75.8041 calculate D2E/DX2 analytically ! ! D14 D(12,1,4,6) 128.6838 calculate D2E/DX2 analytically ! ! D15 D(12,1,4,7) 26.2142 calculate D2E/DX2 analytically ! ! D16 D(12,1,4,8) 0.0346 calculate D2E/DX2 analytically ! ! D17 D(2,1,10,11) -54.0987 calculate D2E/DX2 analytically ! ! D18 D(2,1,10,13) 70.7477 calculate D2E/DX2 analytically ! ! D19 D(3,1,10,11) 60.1008 calculate D2E/DX2 analytically ! ! D20 D(3,1,10,13) -175.0527 calculate D2E/DX2 analytically ! ! D21 D(4,1,10,11) -176.963 calculate D2E/DX2 analytically ! ! D22 D(4,1,10,13) -52.1166 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,9) 176.8749 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,15) 52.0266 calculate D2E/DX2 analytically ! ! D25 D(5,4,7,9) -60.1876 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,15) 174.9641 calculate D2E/DX2 analytically ! ! D27 D(6,4,7,9) 54.0164 calculate D2E/DX2 analytically ! ! D28 D(6,4,7,15) -70.8319 calculate D2E/DX2 analytically ! ! D29 D(7,5,8,4) -49.8752 calculate D2E/DX2 analytically ! ! D30 D(9,7,8,5) 79.3611 calculate D2E/DX2 analytically ! ! D31 D(15,7,8,5) -122.7379 calculate D2E/DX2 analytically ! ! D32 D(4,7,15,13) -59.6207 calculate D2E/DX2 analytically ! ! D33 D(4,7,15,16) 109.9385 calculate D2E/DX2 analytically ! ! D34 D(8,7,15,13) 33.4957 calculate D2E/DX2 analytically ! ! D35 D(8,7,15,16) -156.9451 calculate D2E/DX2 analytically ! ! D36 D(9,7,15,13) -170.2523 calculate D2E/DX2 analytically ! ! D37 D(9,7,15,16) -0.6931 calculate D2E/DX2 analytically ! ! D38 D(1,10,13,14) -109.9214 calculate D2E/DX2 analytically ! ! D39 D(1,10,13,15) 59.6314 calculate D2E/DX2 analytically ! ! D40 D(11,10,13,14) 0.6969 calculate D2E/DX2 analytically ! ! D41 D(11,10,13,15) 170.2497 calculate D2E/DX2 analytically ! ! D42 D(12,10,13,14) 156.9707 calculate D2E/DX2 analytically ! ! D43 D(12,10,13,15) -33.4765 calculate D2E/DX2 analytically ! ! D44 D(10,13,15,7) 0.0077 calculate D2E/DX2 analytically ! ! D45 D(10,13,15,16) -169.7354 calculate D2E/DX2 analytically ! ! D46 D(14,13,15,7) 169.7447 calculate D2E/DX2 analytically ! ! D47 D(14,13,15,16) 0.0016 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385826 0.821528 -0.238662 2 1 0 1.183450 1.353470 -1.160439 3 1 0 1.849880 1.426466 0.530198 4 6 0 1.513898 -0.554247 -0.232911 5 1 0 2.080487 -1.056762 0.540983 6 1 0 1.414429 -1.121994 -1.150180 7 6 0 -0.257613 -1.438751 0.509682 8 1 0 0.009446 -1.039004 1.482985 9 1 0 -0.043903 -2.494277 0.405939 10 6 0 -0.518491 1.369611 0.499681 11 1 0 -0.502792 2.445684 0.388466 12 1 0 -0.182522 1.032726 1.475421 13 6 0 -1.319844 0.584617 -0.303614 14 1 0 -1.941494 1.043671 -1.071860 15 6 0 -1.189280 -0.820447 -0.298680 16 1 0 -1.715175 -1.391538 -1.063312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083324 0.000000 3 H 1.082793 1.818711 0.000000 4 C 1.381736 2.146832 2.149056 0.000000 5 H 2.149040 3.083622 2.493936 1.082799 0.000000 6 H 2.146850 2.486238 3.083494 1.083335 1.818769 7 C 2.893056 3.558436 3.556883 2.114720 2.369305 8 H 2.884453 3.753652 3.220798 2.332951 2.275278 9 H 3.667996 4.331869 4.355924 2.568771 2.568602 10 C 2.114703 2.377575 2.369250 2.892840 3.555795 11 H 2.568667 2.536819 2.567871 3.667797 4.354736 12 H 2.332895 2.986053 2.275771 2.883526 3.218749 13 C 2.716799 2.755316 3.383947 3.054849 3.869072 14 H 3.437241 3.141513 4.133720 3.898322 4.815539 15 C 3.054645 3.331425 3.869386 2.717050 3.384118 16 H 3.897938 3.993311 4.815603 3.437664 4.134354 6 7 8 9 10 6 H 0.000000 7 C 2.377226 0.000000 8 H 2.985703 1.085559 0.000000 9 H 2.536020 1.081928 1.811268 0.000000 10 C 3.558977 2.820470 2.654624 3.894053 0.000000 11 H 4.332609 3.894052 3.688281 4.961260 1.081920 12 H 3.753246 2.654522 2.080619 3.688191 1.085557 13 C 3.332483 2.425655 2.755920 3.407503 1.379734 14 H 3.994804 3.391040 3.830266 4.278062 2.144975 15 C 2.755954 1.379765 2.158482 2.147110 2.425632 16 H 3.142391 2.145000 3.095517 2.483522 3.391009 11 12 13 14 15 11 H 0.000000 12 H 1.811214 0.000000 13 C 2.147119 2.158534 0.000000 14 H 2.483557 3.095601 1.089670 0.000000 15 C 3.407499 2.755947 1.411126 2.153734 0.000000 16 H 4.278061 3.830306 2.153744 2.445718 1.089666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.456460 -0.690688 -0.254324 2 1 0 -1.292669 -1.242488 -1.172082 3 1 0 -1.984272 -1.247174 0.509992 4 6 0 -1.456469 0.691047 -0.253661 5 1 0 -1.983738 1.246761 0.511600 6 1 0 -1.293218 1.243749 -1.170985 7 6 0 0.379917 1.410273 0.509518 8 1 0 0.064682 1.040587 1.480289 9 1 0 0.266331 2.480674 0.400391 10 6 0 0.379362 -1.410197 0.509896 11 1 0 0.265353 -2.480586 0.401174 12 1 0 0.063796 -1.040032 1.480375 13 6 0 1.260124 -0.705823 -0.284950 14 1 0 1.846172 -1.223346 -1.043962 15 6 0 1.260360 0.705303 -0.285209 16 1 0 1.846551 1.222372 -1.044414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992274 3.8661691 2.4556623 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.752310050203 -1.305211923689 -0.480603123528 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.442789635940 -2.347962879064 -2.214914466321 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 H3 Shell 3 S 6 bf 6 - 6 -3.749730519276 -2.356817978624 0.963744418644 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 C4 Shell 4 SP 6 bf 7 - 10 -2.752327558493 1.305889951013 -0.479349448245 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 H5 Shell 5 S 6 bf 11 - 11 -3.748721287034 2.356037333334 0.966783591858 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -2.443827277478 2.350344546153 -2.212841648922 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.717939340685 2.665028972964 0.962849312020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.122231582747 1.966423622662 2.797341121270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 18 - 18 0.503292235016 4.687794043755 0.756629791339 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 C10 Shell 10 SP 6 bf 19 - 22 0.716891120380 -2.664886691395 0.963563708878 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 H11 Shell 11 S 6 bf 23 - 23 0.501445221632 -4.687627951444 0.758108651549 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 H12 Shell 12 S 6 bf 24 - 24 0.120556813790 -1.965375678071 2.797503775321 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 C13 Shell 13 SP 6 bf 25 - 28 2.381289903894 -1.333811769665 -0.538477153901 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 H14 Shell 14 S 6 bf 29 - 29 3.488759515808 -2.311789180302 -1.972801776928 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 C15 Shell 15 SP 6 bf 30 - 33 2.381735284896 1.332829238487 -0.538966117542 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 H16 Shell 16 S 6 bf 34 - 34 3.489475103787 2.309947455309 -1.973656523898 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470654809 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Lab Y3\Exercise 1\TS_Freeze_OptFreq2_jmol_PM6_cl8614.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=895124. 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) = 0.112860205563 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.98D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.78D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.27706 0.50619 -0.11928 -0.12808 -0.40897 2 1PX 0.04593 -0.04486 -0.03282 0.05738 0.03695 3 1PY 0.06285 0.14402 0.08518 -0.08310 0.27846 4 1PZ 0.01259 -0.00504 -0.01092 0.06218 0.00334 5 2 H 1S 0.11893 0.19664 -0.08202 -0.05949 -0.27195 6 3 H 1S 0.11321 0.21069 -0.07931 -0.01910 -0.28971 7 4 C 1S 0.27704 0.50617 0.11941 -0.12789 0.40903 8 1PX 0.04592 -0.04486 0.03282 0.05739 -0.03697 9 1PY -0.06287 -0.14403 0.08515 0.08318 0.27843 10 1PZ 0.01252 -0.00517 0.01093 0.06221 -0.00306 11 5 H 1S 0.11321 0.21067 0.07934 -0.01897 0.28971 12 6 H 1S 0.11891 0.19664 0.08211 -0.05933 0.27197 13 7 C 1S 0.34933 -0.08938 0.47060 0.36864 -0.04142 14 1PX 0.04145 -0.11783 0.05603 -0.05847 -0.16477 15 1PY -0.09847 0.03985 0.01111 0.08498 0.02308 16 1PZ -0.05783 0.03547 -0.05756 0.12102 0.05070 17 8 H 1S 0.16151 -0.00780 0.17527 0.23628 0.03392 18 9 H 1S 0.12144 -0.01632 0.22681 0.21650 0.00730 19 10 C 1S 0.34939 -0.08929 -0.47056 0.36870 0.04125 20 1PX 0.04149 -0.11784 -0.05604 -0.05849 0.16478 21 1PY 0.09844 -0.03979 0.01115 -0.08493 0.02309 22 1PZ -0.05787 0.03546 0.05758 0.12104 -0.05067 23 11 H 1S 0.12147 -0.01627 -0.22680 0.21653 -0.00744 24 12 H 1S 0.16153 -0.00774 -0.17522 0.23630 -0.03398 25 13 C 1S 0.42078 -0.30399 -0.28785 -0.26960 0.18325 26 1PX -0.08919 -0.01585 0.08316 -0.14993 0.01605 27 1PY 0.06852 -0.06944 0.20463 -0.20391 -0.12107 28 1PZ 0.05898 -0.01161 -0.06472 0.17742 0.00870 29 14 H 1S 0.13873 -0.12361 -0.13520 -0.18305 0.11914 30 15 C 1S 0.42075 -0.30404 0.28784 -0.26966 -0.18313 31 1PX -0.08919 -0.01581 -0.08308 -0.14984 -0.01599 32 1PY -0.06849 0.06941 0.20468 0.20398 -0.12120 33 1PZ 0.05901 -0.01164 0.06468 0.17735 -0.00872 34 16 H 1S 0.13871 -0.12363 0.13518 -0.18308 -0.11907 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.14379 -0.01027 -0.00301 -0.02072 0.02211 2 1PX 0.03178 0.00559 -0.20027 0.10982 0.11576 3 1PY 0.09371 0.09564 -0.04490 -0.19069 0.56138 4 1PZ 0.04992 0.13624 0.42612 -0.22212 -0.02960 5 2 H 1S -0.12485 -0.11904 -0.24206 0.19876 -0.17004 6 3 H 1S -0.07760 0.02115 0.28218 -0.07454 -0.25521 7 4 C 1S 0.14378 -0.01039 -0.00309 -0.02076 0.02205 8 1PX -0.03190 0.00562 -0.20012 0.10977 0.11574 9 1PY 0.09360 -0.09585 0.04444 0.19089 -0.56137 10 1PZ -0.04952 0.13628 0.42626 -0.22196 -0.03015 11 5 H 1S 0.07770 0.02117 0.28216 -0.07457 -0.25519 12 6 H 1S 0.12462 -0.11921 -0.24211 0.19872 -0.17011 13 7 C 1S -0.23984 -0.06004 -0.00914 -0.00424 0.02879 14 1PX 0.14981 -0.01550 -0.08305 -0.24083 -0.00974 15 1PY -0.11929 -0.34617 0.09874 0.04823 0.04927 16 1PZ -0.25296 0.15550 0.15892 0.30685 0.14777 17 8 H 1S -0.24389 0.14810 0.10473 0.23685 0.10521 18 9 H 1S -0.18745 -0.26310 0.05771 0.03522 0.03404 19 10 C 1S 0.23977 -0.06015 -0.00931 -0.00420 0.02877 20 1PX -0.14998 -0.01540 -0.08317 -0.24090 -0.00979 21 1PY -0.11904 0.34628 -0.09870 -0.04810 -0.04882 22 1PZ 0.25310 0.15525 0.15870 0.30685 0.14792 23 11 H 1S 0.18736 -0.26317 0.05770 0.03530 0.03373 24 12 H 1S 0.24398 0.14799 0.10453 0.23688 0.10537 25 13 C 1S -0.28057 -0.00132 0.02511 -0.01989 -0.01972 26 1PX -0.07040 -0.13016 0.20767 0.18656 0.14025 27 1PY 0.16674 0.29726 0.03792 0.28606 -0.05537 28 1PZ 0.11738 0.23159 -0.13239 -0.16012 -0.07085 29 14 H 1S -0.25961 -0.24387 0.13837 0.04721 0.10228 30 15 C 1S 0.28064 -0.00142 0.02501 -0.01987 -0.01984 31 1PX 0.07051 -0.13027 0.20760 0.18646 0.14027 32 1PY 0.16651 -0.29719 -0.03811 -0.28617 0.05526 33 1PZ -0.11745 0.23176 -0.13224 -0.16002 -0.07092 34 16 H 1S 0.25962 -0.24397 0.13821 0.04721 0.10222 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.02236 0.01003 0.00115 0.00356 0.00031 2 1PX -0.00035 -0.30387 0.11800 -0.16860 -0.15824 3 1PY -0.00376 -0.03403 -0.00193 0.10870 -0.00119 4 1PZ 0.04554 -0.18812 -0.27057 -0.04890 0.37595 5 2 H 1S -0.02443 0.09058 0.20019 -0.03161 -0.27953 6 3 H 1S 0.03509 0.02614 -0.20528 -0.00857 0.28237 7 4 C 1S -0.02240 0.01003 -0.00102 0.00357 -0.00035 8 1PX 0.00022 -0.30262 -0.12025 -0.16832 0.15879 9 1PY -0.00332 0.03421 -0.00173 -0.10866 -0.00074 10 1PZ -0.04536 -0.19090 0.26895 -0.04968 -0.37573 11 5 H 1S -0.03486 0.02386 0.20551 -0.00914 -0.28247 12 6 H 1S 0.02447 0.09277 -0.19927 -0.03103 0.27942 13 7 C 1S -0.05074 -0.00682 -0.05273 0.00567 -0.01049 14 1PX -0.08755 0.31340 -0.11233 0.07403 -0.10624 15 1PY 0.48467 -0.04629 -0.01178 0.32977 -0.05737 16 1PZ -0.11777 0.22494 0.29589 -0.03680 0.23671 17 8 H 1S -0.18670 0.09043 0.20105 -0.15800 0.18472 18 9 H 1S 0.34736 -0.08474 -0.05442 0.26953 -0.06297 19 10 C 1S 0.05073 -0.00722 0.05264 0.00579 0.01052 20 1PX 0.08755 0.31248 0.11528 0.07450 0.10558 21 1PY 0.48467 0.04641 -0.01104 -0.33005 -0.05639 22 1PZ 0.11753 0.22757 -0.29364 -0.03790 -0.23675 23 11 H 1S -0.34734 -0.08523 0.05322 0.26984 0.06214 24 12 H 1S 0.18666 0.09214 -0.19995 -0.15896 -0.18424 25 13 C 1S 0.06367 0.02339 -0.06552 0.04689 -0.02036 26 1PX -0.14283 0.28564 -0.24986 0.04206 -0.14741 27 1PY 0.00420 -0.18505 0.02427 0.38706 -0.00582 28 1PZ 0.20132 0.27532 0.20782 0.19881 0.13700 29 14 H 1S -0.12699 0.05566 -0.27218 -0.22294 -0.16154 30 15 C 1S -0.06367 0.02279 0.06564 0.04705 0.02019 31 1PX 0.14271 0.28357 0.25252 0.04280 0.14686 32 1PY 0.00392 0.18480 0.02654 -0.38699 -0.00494 33 1PZ -0.20139 0.27692 -0.20559 0.19814 -0.13804 34 16 H 1S 0.12692 0.05335 0.27309 -0.22198 0.16219 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09826 1 1 C 1S -0.02559 0.07513 0.04537 -0.07014 -0.05851 2 1PX 0.21765 0.47734 0.21418 -0.48705 -0.34844 3 1PY 0.02269 -0.10011 -0.04221 0.07041 0.05640 4 1PZ 0.10882 0.18598 0.09095 -0.19705 -0.14656 5 2 H 1S -0.07562 0.02337 0.04268 0.03124 0.00193 6 3 H 1S -0.05226 0.01013 0.04858 0.04314 -0.00073 7 4 C 1S 0.02549 0.07514 0.04536 0.07013 0.05849 8 1PX -0.21833 0.47725 0.21408 0.48724 0.34855 9 1PY 0.02270 0.09994 0.04210 0.07021 0.05627 10 1PZ -0.10904 0.18552 0.09074 0.19688 0.14635 11 5 H 1S 0.05215 0.01004 0.04852 -0.04300 0.00084 12 6 H 1S 0.07571 0.02363 0.04279 -0.03134 -0.00200 13 7 C 1S -0.05753 -0.04450 -0.08132 -0.01822 -0.04928 14 1PX 0.46806 0.03552 0.47988 -0.03014 0.34800 15 1PY 0.16011 0.03833 0.14474 0.00645 0.09825 16 1PZ 0.26428 -0.04235 0.28349 -0.02146 0.17979 17 8 H 1S -0.00656 -0.09705 0.01207 -0.07277 0.01737 18 9 H 1S 0.04134 0.00874 0.00708 -0.00185 -0.02130 19 10 C 1S 0.05754 -0.04443 -0.08127 0.01820 0.04922 20 1PX -0.46794 0.03493 0.47974 0.03034 -0.34795 21 1PY 0.16019 -0.03815 -0.14478 0.00639 0.09828 22 1PZ -0.26440 -0.04267 0.28369 0.02156 -0.17996 23 11 H 1S -0.04134 0.00868 0.00707 0.00186 0.02133 24 12 H 1S 0.00670 -0.09704 0.01200 0.07274 -0.01733 25 13 C 1S 0.00048 0.00638 -0.00425 -0.01679 0.05371 26 1PX -0.20677 0.34167 -0.22880 -0.34370 0.30367 27 1PY 0.03531 -0.02184 0.04737 0.00931 -0.00289 28 1PZ -0.25430 0.29649 -0.20897 -0.29257 0.29853 29 14 H 1S 0.05374 -0.00662 -0.03355 0.01098 -0.00101 30 15 C 1S -0.00049 0.00638 -0.00425 0.01679 -0.05369 31 1PX 0.20638 0.34197 -0.22900 0.34361 -0.30370 32 1PY 0.03528 0.02188 -0.04737 0.00928 -0.00287 33 1PZ 0.25394 0.29679 -0.20907 0.29246 -0.29849 34 16 H 1S -0.05377 -0.00667 -0.03358 -0.01100 0.00100 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21629 1 1 C 1S 0.01087 0.00310 0.20530 -0.02364 -0.01612 2 1PX 0.00026 0.01144 0.06710 0.17278 -0.00054 3 1PY 0.02358 -0.00178 0.62731 0.02538 0.01615 4 1PZ 0.00048 -0.00453 0.02885 -0.39906 0.04769 5 2 H 1S 0.00326 -0.00743 0.16895 -0.36471 0.06325 6 3 H 1S 0.00910 0.00541 0.16290 0.41344 -0.02802 7 4 C 1S -0.01086 0.00308 -0.20495 -0.02618 -0.01623 8 1PX -0.00025 0.01140 -0.06927 0.17152 -0.00041 9 1PY 0.02358 0.00194 0.62763 -0.01721 -0.01621 10 1PZ -0.00051 -0.00453 -0.02324 -0.39956 0.04762 11 5 H 1S -0.00906 0.00533 -0.16808 0.41136 -0.02789 12 6 H 1S -0.00332 -0.00749 -0.16443 -0.36677 0.06328 13 7 C 1S -0.03955 -0.14399 0.02936 -0.01845 -0.14553 14 1PX -0.13008 -0.22011 0.00114 -0.00918 -0.10968 15 1PY 0.22591 0.08930 0.00170 0.03997 0.40405 16 1PZ 0.02704 0.31195 0.00561 -0.01833 -0.07957 17 8 H 1S 0.07510 -0.20594 -0.01979 0.03852 0.28573 18 9 H 1S -0.24690 0.04564 -0.02645 -0.02839 -0.29815 19 10 C 1S 0.03952 -0.14400 -0.02902 -0.01884 -0.14510 20 1PX 0.13004 -0.22025 -0.00098 -0.00922 -0.10920 21 1PY 0.22585 -0.08920 0.00218 -0.03991 -0.40397 22 1PZ -0.02693 0.31188 -0.00542 -0.01825 -0.08024 23 11 H 1S 0.24694 0.04552 0.02670 -0.02804 -0.29845 24 12 H 1S -0.07526 -0.20587 0.01928 0.03866 0.28628 25 13 C 1S 0.14345 0.07204 -0.00639 0.02402 0.24164 26 1PX 0.05717 -0.29670 0.00667 -0.00117 -0.07204 27 1PY 0.56921 -0.06229 -0.03691 -0.01750 -0.15060 28 1PZ -0.04740 0.29520 0.00626 0.00463 0.06951 29 14 H 1S 0.11082 0.31076 -0.01444 -0.02083 -0.16607 30 15 C 1S -0.14343 0.07220 0.00611 0.02411 0.24234 31 1PX -0.05711 -0.29665 -0.00657 -0.00118 -0.07257 32 1PY 0.56927 0.06219 -0.03712 0.01693 0.15079 33 1PZ 0.04734 0.29519 -0.00641 0.00454 0.06992 34 16 H 1S -0.11066 0.31077 0.01455 -0.02066 -0.16609 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.00718 0.08890 0.09905 -0.47079 -0.02665 2 1PX 0.01918 -0.03851 -0.02253 0.13205 -0.00502 3 1PY -0.00761 0.02377 -0.06800 -0.03112 -0.04029 4 1PZ 0.00287 0.01456 -0.01955 -0.06233 0.02917 5 2 H 1S 0.00455 -0.03587 -0.10339 0.25297 0.01881 6 3 H 1S 0.00307 -0.07164 -0.07822 0.40772 -0.02340 7 4 C 1S 0.00709 -0.08892 0.09937 0.47081 0.02670 8 1PX -0.01920 0.03848 -0.02251 -0.13202 0.00499 9 1PY -0.00769 0.02376 0.06785 -0.03117 -0.04022 10 1PZ -0.00267 -0.01449 -0.01961 0.06242 -0.02918 11 5 H 1S -0.00315 0.07160 -0.07825 -0.40778 0.02331 12 6 H 1S -0.00427 0.03596 -0.10366 -0.25294 -0.01882 13 7 C 1S 0.21309 -0.16690 0.39973 0.00823 0.18652 14 1PX 0.23180 0.01925 -0.04573 0.01070 -0.05093 15 1PY -0.03838 0.11588 0.14267 0.01543 0.36962 16 1PZ -0.34159 -0.15121 0.14474 0.01121 -0.00770 17 8 H 1S 0.20187 0.31417 -0.32122 0.00309 -0.02482 18 9 H 1S -0.14880 -0.00147 -0.38442 -0.00013 -0.43406 19 10 C 1S -0.21354 0.16688 0.39965 -0.00851 -0.18670 20 1PX -0.23215 -0.01929 -0.04596 -0.01076 0.05089 21 1PY -0.03907 0.11585 -0.14256 0.01550 0.36987 22 1PZ 0.34134 0.15105 0.14486 -0.01122 0.00791 23 11 H 1S 0.14821 0.00138 -0.38434 0.00036 0.43443 24 12 H 1S -0.20115 -0.31406 -0.32128 -0.00292 0.02458 25 13 C 1S 0.35242 -0.34035 -0.00631 -0.07368 -0.15113 26 1PX -0.24881 -0.13157 0.05828 -0.04247 0.07865 27 1PY -0.03132 -0.05523 0.03316 0.00459 -0.28468 28 1PZ 0.17406 0.15565 -0.08048 0.07030 -0.10173 29 14 H 1S -0.04829 0.39982 -0.05171 0.11401 -0.11064 30 15 C 1S -0.35190 0.34034 -0.00634 0.07390 0.15158 31 1PX 0.24855 0.13154 0.05835 0.04250 -0.07863 32 1PY -0.03113 -0.05535 -0.03326 0.00474 -0.28424 33 1PZ -0.17382 -0.15559 -0.08059 -0.07034 0.10163 34 16 H 1S 0.04803 -0.39979 -0.05177 -0.11429 0.11002 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.04520 0.10103 -0.36116 -0.06474 2 1PX 0.00378 0.16498 0.04927 -0.01037 3 1PY 0.03316 0.01054 0.27278 0.01615 4 1PZ 0.00753 -0.45017 0.05596 -0.00112 5 2 H 1S 0.04572 -0.41939 0.38205 0.05665 6 3 H 1S 0.04088 0.27706 0.32640 0.05590 7 4 C 1S -0.04486 -0.11426 -0.35714 0.06481 8 1PX 0.00375 -0.16287 0.05531 0.01035 9 1PY -0.03319 0.00005 -0.27300 0.01619 10 1PZ 0.00739 0.45201 0.03902 0.00117 11 5 H 1S 0.04070 -0.26488 0.33633 -0.05599 12 6 H 1S 0.04544 0.43317 0.36629 -0.05669 13 7 C 1S 0.09251 0.00081 0.10171 -0.31169 14 1PX 0.12656 -0.00550 -0.04608 0.02339 15 1PY 0.14343 0.02424 -0.01166 0.08958 16 1PZ -0.22878 -0.00939 0.05709 -0.17362 17 8 H 1S 0.17199 0.01356 -0.12858 0.38436 18 9 H 1S -0.19947 -0.02565 -0.06122 0.10420 19 10 C 1S 0.09224 0.00311 0.10172 0.31167 20 1PX 0.12667 0.00378 -0.04627 -0.02348 21 1PY -0.14298 0.02454 0.01081 0.08964 22 1PZ -0.22875 0.01147 0.05667 0.17357 23 11 H 1S -0.19882 0.02314 -0.06215 -0.10420 24 12 H 1S 0.17209 -0.01834 -0.12803 -0.38436 25 13 C 1S -0.29834 -0.01234 0.01777 0.06276 26 1PX -0.06793 0.01101 0.03835 0.19797 27 1PY 0.24328 -0.02397 -0.01451 -0.05215 28 1PZ 0.12809 -0.01451 -0.02839 -0.26129 29 14 H 1S 0.39630 -0.01185 -0.05110 -0.28377 30 15 C 1S -0.29808 0.01295 0.01732 -0.06273 31 1PX -0.06818 -0.00959 0.03868 -0.19798 32 1PY -0.24362 -0.02345 0.01536 -0.05197 33 1PZ 0.12836 0.01346 -0.02888 0.26133 34 16 H 1S 0.39649 0.01000 -0.05146 0.28375 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01110 1.02285 3 1PY -0.05837 0.00966 1.02275 4 1PZ 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0.86256 12 6 H 1S -0.01059 0.85614 13 7 C 1S -0.00044 0.00666 1.12397 14 1PX -0.02488 -0.01391 -0.03119 0.98518 15 1PY -0.00040 -0.00271 0.03050 0.00293 1.08811 16 1PZ -0.01251 -0.01081 0.03543 -0.02437 -0.04792 17 8 H 1S 0.00610 0.00104 0.55216 -0.24662 -0.30628 18 9 H 1S 0.00681 0.00619 0.55286 -0.07273 0.80671 19 10 C 1S 0.00895 0.00883 -0.03375 0.04139 0.02946 20 1PX -0.03435 -0.03345 0.04138 -0.22929 -0.07225 21 1PY 0.01416 0.01344 -0.02947 0.07230 0.02698 22 1PZ -0.02078 -0.01844 0.01852 -0.12800 -0.04461 23 11 H 1S -0.00196 -0.00233 0.01343 -0.01322 -0.00996 24 12 H 1S 0.00585 0.00253 0.00452 -0.00086 -0.01641 25 13 C 1S 0.00203 0.00161 -0.00276 -0.00241 0.01311 26 1PX -0.00865 -0.00247 -0.00709 0.00220 0.01876 27 1PY 0.00212 -0.00099 -0.00748 -0.02566 0.01552 28 1PZ -0.00719 -0.00104 -0.01580 -0.02079 0.00113 29 14 H 1S 0.00247 0.00308 0.03982 0.05910 -0.02669 30 15 C 1S 0.00802 0.00072 0.29853 0.33395 -0.25621 31 1PX 0.03159 0.02828 -0.36407 0.19660 0.34423 32 1PY 0.00795 0.00430 0.23892 0.30670 -0.06665 33 1PZ 0.03350 0.02083 0.25171 0.62756 -0.12777 34 16 H 1S 0.00015 0.00669 -0.01270 -0.01419 0.00703 16 17 18 19 20 16 1PZ 1.07118 17 8 H 1S 0.70787 0.85080 18 9 H 1S -0.10582 -0.00635 0.86534 19 10 C 1S 0.01849 0.00452 0.01343 1.12396 20 1PX -0.12785 -0.00086 -0.01322 -0.03118 0.98518 21 1PY 0.04458 0.01641 0.00996 -0.03047 -0.00292 22 1PZ -0.11505 0.00241 -0.00218 0.03546 -0.02439 23 11 H 1S -0.00217 0.00060 0.00219 0.55286 -0.07300 24 12 H 1S 0.00242 0.04882 0.00060 0.55216 -0.24678 25 13 C 1S -0.00891 -0.01652 0.04892 0.29855 0.33409 26 1PX -0.01478 -0.03884 0.00310 -0.36414 0.19622 27 1PY 0.00069 -0.01708 0.06705 -0.23873 -0.30659 28 1PZ -0.01488 -0.03440 0.00971 0.25181 0.62770 29 14 H 1S -0.02001 0.00759 -0.01274 -0.01270 -0.01420 30 15 C 1S -0.27035 0.00168 -0.01343 -0.00277 -0.00241 31 1PX 0.51644 0.02994 0.01603 -0.00709 0.00221 32 1PY -0.18084 -0.00607 -0.00252 0.00748 0.02566 33 1PZ 0.07675 0.00071 -0.00266 -0.01580 -0.02080 34 16 H 1S 0.02011 0.07758 -0.01991 0.03982 0.05913 21 22 23 24 25 21 1PY 1.08815 22 1PZ 0.04794 1.07113 23 11 H 1S -0.80673 -0.10552 0.86534 24 12 H 1S 0.30665 0.70766 -0.00634 0.85079 25 13 C 1S 0.25599 -0.27037 -0.01343 0.00167 1.10056 26 1PX -0.34412 0.51667 0.01603 0.02993 0.05278 27 1PY -0.06631 0.18065 0.00252 0.00606 -0.02900 28 1PZ 0.12759 0.07685 -0.00267 0.00068 -0.03460 29 14 H 1S -0.00701 0.02011 -0.01992 0.07759 0.56720 30 15 C 1S -0.01311 -0.00890 0.04892 -0.01653 0.28489 31 1PX -0.01876 -0.01475 0.00307 -0.03881 0.01652 32 1PY 0.01552 -0.00069 -0.06705 0.01708 -0.48756 33 1PZ -0.00113 -0.01488 0.00973 -0.03439 0.03099 34 16 H 1S 0.02665 -0.01999 -0.01274 0.00759 -0.01954 26 27 28 29 30 26 1PX 1.00955 27 1PY -0.02693 0.99310 28 1PZ -0.00523 0.02305 1.05069 29 14 H 1S 0.42543 -0.38023 -0.56408 0.86250 30 15 C 1S 0.01668 0.48756 0.03081 -0.01954 1.10057 31 1PX 0.36982 0.01347 0.24245 -0.00766 0.05278 32 1PY -0.01373 -0.64805 -0.01639 0.01995 0.02898 33 1PZ 0.24245 0.01666 0.31147 -0.01001 -0.03462 34 16 H 1S -0.00767 -0.01995 -0.01000 -0.01510 0.56721 31 32 33 34 31 1PX 1.00956 32 1PY 0.02692 0.99306 33 1PZ -0.00524 -0.02302 1.05072 34 16 H 1S 0.42551 0.37989 -0.56424 0.86250 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02285 3 1PY 0.00000 0.00000 1.02275 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85616 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11900 8 1PX 0.00000 0.00000 1.02284 9 1PY 0.00000 0.00000 0.00000 1.02277 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86256 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07118 17 8 H 1S 0.00000 0.85080 18 9 H 1S 0.00000 0.00000 0.86534 19 10 C 1S 0.00000 0.00000 0.00000 1.12396 20 1PX 0.00000 0.00000 0.00000 0.00000 0.98518 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.08815 22 1PZ 0.00000 1.07113 23 11 H 1S 0.00000 0.00000 0.86534 24 12 H 1S 0.00000 0.00000 0.00000 0.85079 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.00955 27 1PY 0.00000 0.99310 28 1PZ 0.00000 0.00000 1.05069 29 14 H 1S 0.00000 0.00000 0.00000 0.86250 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PX 1.00956 32 1PY 0.00000 0.99306 33 1PZ 0.00000 0.00000 1.05072 34 16 H 1S 0.00000 0.00000 0.00000 0.86250 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02285 3 1PY 1.02275 4 1PZ 1.11572 5 2 H 1S 0.85616 6 3 H 1S 0.86255 7 4 C 1S 1.11900 8 1PX 1.02284 9 1PY 1.02277 10 1PZ 1.11573 11 5 H 1S 0.86256 12 6 H 1S 0.85614 13 7 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08811 16 1PZ 1.07118 17 8 H 1S 0.85080 18 9 H 1S 0.86534 19 10 C 1S 1.12396 20 1PX 0.98518 21 1PY 1.08815 22 1PZ 1.07113 23 11 H 1S 0.86534 24 12 H 1S 0.85079 25 13 C 1S 1.10056 26 1PX 1.00955 27 1PY 0.99310 28 1PZ 1.05069 29 14 H 1S 0.86250 30 15 C 1S 1.10057 31 1PX 1.00956 32 1PY 0.99306 33 1PZ 1.05072 34 16 H 1S 0.86250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280316 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856156 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862546 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280332 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862558 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268446 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865342 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.268425 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865343 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850794 13 C 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 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.153900 0.000000 0.000000 0.000000 14 H 0.000000 0.862497 0.000000 0.000000 15 C 0.000000 0.000000 4.153906 0.000000 16 H 0.000000 0.000000 0.000000 0.862498 Mulliken charges: 1 1 C -0.280316 2 H 0.143844 3 H 0.137454 4 C -0.280332 5 H 0.137442 6 H 0.143857 7 C -0.268446 8 H 0.149203 9 H 0.134658 10 C -0.268425 11 H 0.134657 12 H 0.149206 13 C -0.153900 14 H 0.137503 15 C -0.153906 16 H 0.137502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000981 4 C 0.000967 7 C 0.015415 10 C 0.015438 13 C -0.016397 15 C -0.016404 APT charges: 1 1 C -0.303701 2 H 0.135669 3 H 0.150711 4 C -0.303781 5 H 0.150671 6 H 0.135721 7 C -0.219747 8 H 0.122234 9 H 0.154915 10 C -0.219734 11 H 0.154915 12 H 0.122235 13 C -0.194382 14 H 0.154275 15 C -0.194348 16 H 0.154271 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017321 4 C -0.017389 7 C 0.057403 10 C 0.057416 13 C -0.040107 15 C -0.040077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5319 Y= 0.0000 Z= 0.1476 Tot= 0.5520 N-N= 1.440470654809D+02 E-N=-2.461440794214D+02 KE=-2.102709652853D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952678 -0.971442 3 O -0.926220 -0.941264 4 O -0.805959 -0.818321 5 O -0.751845 -0.777570 6 O -0.656493 -0.680202 7 O -0.619261 -0.613089 8 O -0.588253 -0.586487 9 O -0.530474 -0.499586 10 O -0.512347 -0.489809 11 O -0.501745 -0.505152 12 O -0.462301 -0.453832 13 O -0.461046 -0.480582 14 O -0.440208 -0.447701 15 O -0.429247 -0.457711 16 O -0.327551 -0.360864 17 O -0.325328 -0.354729 18 V 0.017328 -0.260067 19 V 0.030663 -0.254567 20 V 0.098264 -0.218328 21 V 0.184946 -0.168042 22 V 0.193662 -0.188137 23 V 0.209702 -0.151708 24 V 0.210095 -0.237064 25 V 0.216295 -0.211588 26 V 0.218233 -0.178878 27 V 0.224918 -0.243713 28 V 0.229016 -0.244549 29 V 0.234960 -0.245848 30 V 0.238252 -0.189018 31 V 0.239731 -0.207079 32 V 0.244454 -0.201757 33 V 0.244617 -0.228597 34 V 0.249278 -0.209638 Total kinetic energy from orbitals=-2.102709652853D+01 Exact polarizability: 62.763 0.000 67.153 -6.713 0.001 33.560 Approx polarizability: 52.480 0.000 60.147 -7.641 0.002 24.972 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 --- -948.7753 -2.3160 -1.0875 -0.3002 -0.0063 2.3369 Low frequencies --- 2.6777 144.9883 200.5548 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5124962 4.9018265 3.6312325 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 -- -948.7753 144.9883 200.5548 Red. masses -- 6.8317 2.0451 4.7293 Frc consts -- 3.6233 0.0253 0.1121 IR Inten -- 15.7184 0.5769 2.1968 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 3 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.02 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 6 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 7 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 8 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.15 0.11 11 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 12 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 13 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 14 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 15 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 16 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 4 5 6 A A A Frequencies -- 272.2855 355.0656 406.8552 Red. masses -- 2.6565 2.7483 2.0296 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4118 0.6349 1.2571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 2 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 3 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 6 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 7 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 8 1 -0.12 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 11 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 12 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.28 -0.02 -0.13 13 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 14 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 15 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 16 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 7 8 9 A A A Frequencies -- 467.3911 592.4113 661.9855 Red. masses -- 3.6314 2.3566 1.0869 Frc consts -- 0.4674 0.4873 0.2806 IR Inten -- 3.5565 3.2340 5.9999 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 0.08 3 1 0.29 0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 4 6 -0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 6 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 0.08 7 6 0.09 -0.02 0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 8 1 0.01 -0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 9 1 0.09 -0.02 0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 10 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 11 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 12 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 13 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 14 1 0.25 -0.07 0.22 0.22 -0.05 -0.08 0.03 0.00 0.01 15 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 16 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 10 11 12 A A A Frequencies -- 712.9482 796.7862 863.1571 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7673 0.0022 9.0549 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 -0.01 0.00 0.03 2 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 3 1 0.04 0.01 0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 4 6 0.03 0.00 0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 5 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 0.22 0.42 -0.16 6 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 7 6 0.00 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 0.02 -0.01 0.01 9 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 0.01 10 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 11 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 12 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 13 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 14 1 0.28 -0.02 0.24 0.05 0.01 0.06 0.03 0.00 0.03 15 6 -0.05 0.01 -0.03 0.07 0.02 0.03 -0.01 0.00 0.00 16 1 0.28 0.02 0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 13 14 15 A A A Frequencies -- 897.9476 924.2081 927.0071 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9256 26.7539 0.8802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.00 0.05 2 1 -0.23 -0.01 -0.07 0.09 -0.02 0.03 0.46 -0.02 0.13 3 1 -0.21 0.03 -0.10 0.07 0.02 0.05 -0.45 0.02 -0.25 4 6 -0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 -0.05 5 1 -0.21 -0.03 -0.10 0.07 -0.02 0.04 0.45 0.02 0.25 6 1 -0.24 0.01 -0.07 0.10 0.02 0.03 -0.46 -0.02 -0.13 7 6 0.03 -0.01 0.05 0.01 0.04 0.01 0.00 0.00 0.00 8 1 0.27 0.26 0.21 0.27 -0.11 0.05 0.05 -0.01 0.02 9 1 0.32 0.02 -0.06 -0.45 -0.03 -0.03 -0.01 0.00 0.02 10 6 0.03 0.01 0.05 0.01 -0.04 0.01 0.00 0.00 0.00 11 1 0.32 -0.02 -0.06 -0.45 0.03 -0.03 0.01 0.00 -0.02 12 1 0.27 -0.26 0.21 0.27 0.11 0.05 -0.04 -0.01 -0.02 13 6 -0.01 0.04 -0.04 -0.04 -0.02 -0.04 0.01 0.00 -0.01 14 1 0.20 -0.06 0.19 0.33 -0.02 0.27 0.00 0.02 -0.03 15 6 -0.01 -0.04 -0.04 -0.04 0.02 -0.04 -0.01 0.00 0.01 16 1 0.20 0.06 0.19 0.33 0.02 0.27 0.00 0.02 0.03 16 17 18 A A A Frequencies -- 954.6999 973.5278 1035.6141 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4605 2.0785 0.7654 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 0.21 -0.02 0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 3 1 0.21 -0.02 0.10 0.00 0.02 0.01 0.28 -0.05 0.16 4 6 0.02 -0.03 0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 0.21 0.02 0.11 0.00 0.02 -0.01 -0.28 -0.05 -0.16 6 1 0.20 0.02 0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 7 6 0.01 -0.10 0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 8 1 -0.31 0.23 0.01 0.20 0.00 0.07 0.39 0.02 0.12 9 1 0.04 -0.11 -0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 10 6 0.01 0.10 0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 11 1 0.04 0.11 -0.42 0.17 -0.01 0.05 -0.19 0.08 -0.27 12 1 -0.31 -0.23 0.01 -0.20 0.00 -0.07 -0.39 0.02 -0.12 13 6 -0.04 0.02 -0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 14 1 0.10 -0.11 0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 15 6 -0.04 -0.02 -0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 16 1 0.10 0.11 0.17 0.48 0.03 0.42 0.03 -0.07 0.00 19 20 21 A A A Frequencies -- 1047.8464 1092.2831 1092.6686 Red. masses -- 1.4825 1.2134 1.3315 Frc consts -- 0.9590 0.8529 0.9366 IR Inten -- 10.1462 111.3707 2.0551 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.04 0.01 -0.02 0.09 -0.01 0.02 2 1 -0.20 0.04 -0.05 0.36 -0.08 0.11 -0.35 0.01 -0.07 3 1 -0.13 0.02 -0.08 0.30 -0.07 0.16 -0.27 0.09 -0.14 4 6 -0.03 0.00 -0.01 -0.05 -0.01 -0.02 -0.09 -0.01 -0.02 5 1 0.13 0.02 0.08 0.31 0.08 0.16 0.26 0.09 0.13 6 1 0.20 0.04 0.05 0.37 0.08 0.11 0.34 0.01 0.07 7 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 -0.06 -0.03 -0.04 8 1 0.15 -0.31 -0.10 0.34 0.05 0.11 0.32 0.13 0.15 9 1 -0.39 0.05 0.28 0.26 0.04 0.15 0.32 0.03 0.09 10 6 0.01 0.10 0.04 -0.06 0.02 -0.05 0.06 -0.03 0.04 11 1 0.39 0.05 -0.28 0.25 -0.04 0.15 -0.33 0.03 -0.10 12 1 -0.15 -0.31 0.10 0.32 -0.05 0.11 -0.33 0.14 -0.15 13 6 0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 0.02 0.00 14 1 0.04 -0.20 0.06 0.00 0.06 0.00 0.00 0.08 -0.04 15 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 0.02 0.00 16 1 -0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 0.04 22 23 24 A A A Frequencies -- 1132.4140 1176.4433 1247.8521 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3244 3.2346 0.8769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.03 0.44 -0.17 -0.04 0.00 -0.01 -0.01 -0.01 0.01 3 1 0.14 -0.46 -0.12 -0.05 0.01 -0.03 -0.04 0.00 -0.03 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.14 -0.46 0.12 -0.05 -0.01 -0.03 0.04 0.00 0.03 6 1 0.03 0.44 0.17 -0.04 0.00 -0.01 0.01 -0.01 -0.01 7 6 -0.01 0.00 0.00 0.03 -0.04 -0.02 -0.05 0.00 0.05 8 1 0.07 0.04 0.04 0.04 -0.17 -0.05 -0.12 0.20 0.10 9 1 0.03 0.00 0.02 0.04 -0.06 -0.14 -0.03 0.01 0.08 10 6 0.01 0.00 0.00 0.03 0.04 -0.02 0.05 0.00 -0.05 11 1 -0.03 0.00 -0.02 0.04 0.06 -0.14 0.03 0.01 -0.08 12 1 -0.07 0.04 -0.04 0.04 0.17 -0.05 0.12 0.20 -0.10 13 6 0.00 0.00 0.00 -0.06 0.07 0.04 -0.01 0.03 0.02 14 1 -0.01 0.01 -0.01 0.20 0.60 -0.13 -0.26 -0.55 0.21 15 6 0.00 0.00 0.00 -0.06 -0.07 0.04 0.01 0.03 -0.02 16 1 0.01 0.01 0.01 0.20 -0.60 -0.13 0.26 -0.55 -0.21 25 26 27 A A A Frequencies -- 1298.0817 1306.1399 1324.1608 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1900 0.3239 23.8919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.02 0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 3 1 0.03 0.00 0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 6 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 7 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 9 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 12 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 13 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 15 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1328.2344 1388.7187 1444.0146 Red. masses -- 1.1035 2.1699 3.9011 Frc consts -- 1.1470 2.4655 4.7927 IR Inten -- 9.6703 15.5388 1.3744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 2 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 3 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 5 1 0.00 0.00 0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 6 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 -0.30 0.05 0.12 7 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 8 1 -0.15 0.44 0.09 -0.01 0.32 0.01 0.25 0.08 0.09 9 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 10 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 11 1 0.26 -0.01 -0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 12 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 13 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 14 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 15 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 -0.05 0.21 0.04 16 1 -0.06 0.17 0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 31 32 33 A A A Frequencies -- 1605.9538 1609.7984 2704.6755 Red. masses -- 8.9510 7.0494 1.0872 Frc consts -- 13.6016 10.7632 4.6858 IR Inten -- 1.5993 0.1671 0.7431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 0.01 -0.01 0.01 0.02 0.00 -0.05 2 1 -0.08 0.00 0.19 0.00 0.02 -0.02 -0.06 0.26 0.39 3 1 0.11 0.00 -0.18 -0.06 0.03 -0.02 -0.24 -0.27 0.33 4 6 -0.01 -0.39 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.05 5 1 0.11 0.01 -0.18 0.05 0.03 0.02 0.24 -0.27 -0.33 6 1 -0.08 0.00 0.19 0.00 0.02 0.01 0.06 0.26 -0.39 7 6 -0.12 0.15 0.13 -0.20 0.18 0.20 0.00 0.01 -0.01 8 1 -0.12 -0.14 0.02 -0.09 -0.16 0.09 -0.05 -0.05 0.14 9 1 -0.05 0.10 0.04 0.02 0.16 -0.09 0.01 -0.08 0.00 10 6 -0.12 -0.14 0.13 0.20 0.19 -0.20 0.00 0.01 0.01 11 1 -0.05 -0.09 0.05 -0.02 0.16 0.09 -0.01 -0.08 0.00 12 1 -0.11 0.13 0.01 0.09 -0.16 -0.09 0.05 -0.05 -0.14 13 6 0.14 0.35 -0.12 -0.25 -0.21 0.24 0.00 0.00 0.00 14 1 -0.01 0.03 -0.07 0.08 0.37 0.00 -0.02 0.02 0.03 15 6 0.14 -0.35 -0.13 0.25 -0.21 -0.23 0.00 0.00 0.00 16 1 -0.01 -0.02 -0.07 -0.08 0.37 0.00 0.02 0.02 -0.03 34 35 36 A A A Frequencies -- 2708.7126 2711.7463 2735.8029 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4458 10.0134 86.9530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 3 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 6 1 0.00 0.02 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 7 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 -0.18 -0.16 0.53 -0.16 -0.16 0.49 -0.01 -0.01 0.03 9 1 0.05 -0.36 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 10 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 11 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 12 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.01 0.03 13 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 15 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 16 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 37 38 39 A A A Frequencies -- 2752.0802 2758.4461 2762.5977 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7206 4.7288 IR Inten -- 65.8968 90.8306 28.2231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 0.01 -0.02 -0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 3 1 -0.01 -0.01 0.02 0.19 0.19 -0.28 -0.11 -0.12 0.16 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 6 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 8 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 9 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 10 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 11 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 12 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 13 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 14 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 15 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 16 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 40 41 42 A A A Frequencies -- 2763.7551 2771.6771 2774.1495 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 118.0048 24.7942 140.8167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 2 1 -0.03 0.10 0.17 -0.04 0.11 0.20 -0.07 0.22 0.37 3 1 0.07 0.08 -0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 4 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 5 1 0.07 -0.07 -0.11 0.13 -0.13 -0.18 -0.21 0.22 0.31 6 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 7 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 8 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 -0.06 -0.07 0.18 9 1 -0.01 0.09 -0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 10 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 11 1 -0.01 -0.10 -0.02 0.06 0.51 0.05 0.03 0.26 0.03 12 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 13 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.34 0.29 0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 15 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.33 -0.29 0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24049 466.80349 734.93055 X 0.99964 0.00008 -0.02685 Y -0.00008 1.00000 0.00001 Z 0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39923 3.86617 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.9 (Joules/Mol) 81.09344 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.61 288.55 391.76 510.86 585.37 (Kelvin) 672.47 852.35 952.45 1025.77 1146.40 1241.89 1291.94 1329.73 1333.75 1373.60 1400.69 1490.02 1507.62 1571.55 1572.10 1629.29 1692.64 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.61 2310.61 2316.14 3891.42 3897.23 3901.59 3936.21 3959.62 3968.78 3974.76 3976.42 3987.82 3991.38 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129135D-45 -45.888955 -105.663224 Total V=0 0.357172D+14 13.552878 31.206655 Vib (Bot) 0.328997D-58 -58.482808 -134.661642 Vib (Bot) 1 0.140051D+01 0.146286 0.336837 Vib (Bot) 2 0.994007D+00 -0.002610 -0.006011 Vib (Bot) 3 0.708946D+00 -0.149387 -0.343976 Vib (Bot) 4 0.517905D+00 -0.285750 -0.657964 Vib (Bot) 5 0.435874D+00 -0.360639 -0.830402 Vib (Bot) 6 0.361677D+00 -0.441680 -1.017005 Vib (Bot) 7 0.254019D+00 -0.595133 -1.370345 Vib (V=0) 0.909965D+01 0.959025 2.208236 Vib (V=0) 1 0.198709D+01 0.298217 0.686670 Vib (V=0) 2 0.161268D+01 0.207547 0.477896 Vib (V=0) 3 0.136753D+01 0.135936 0.313004 Vib (V=0) 4 0.121988D+01 0.086317 0.198751 Vib (V=0) 5 0.116331D+01 0.065697 0.151273 Vib (V=0) 6 0.111710D+01 0.048091 0.110734 Vib (V=0) 7 0.106083D+01 0.025644 0.059048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001770 0.000025352 0.000006229 2 1 -0.000004446 0.000003601 -0.000004221 3 1 -0.000009618 0.000000105 0.000010634 4 6 -0.000001404 -0.000035662 -0.000001195 5 1 0.000004779 0.000001251 -0.000002228 6 1 -0.000009792 -0.000002532 0.000003465 7 6 -0.000001496 -0.000007646 0.000006049 8 1 0.000011882 0.000002544 -0.000004952 9 1 0.000000399 0.000001964 0.000003407 10 6 0.000039774 0.000026987 0.000011703 11 1 -0.000009212 0.000004380 0.000001613 12 1 -0.000002451 -0.000003547 0.000000330 13 6 -0.000014206 -0.000040830 -0.000024890 14 1 -0.000003804 -0.000000677 0.000002003 15 6 -0.000002396 0.000023280 -0.000006246 16 1 0.000000219 0.000001432 -0.000001701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040830 RMS 0.000013163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036446 RMS 0.000006058 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09075 0.00167 0.00613 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01646 0.01868 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02885 0.03174 Eigenvalues --- 0.03908 0.04340 0.04543 0.04730 0.05585 Eigenvalues --- 0.06034 0.06111 0.06928 0.08343 0.09932 Eigenvalues --- 0.10827 0.10936 0.12412 0.21565 0.22362 Eigenvalues --- 0.24866 0.26005 0.26487 0.26989 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39973 0.54358 Eigenvalues --- 0.55802 0.63923 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D42 A23 1 0.57061 0.51316 0.21230 0.19371 0.17083 D34 R18 R3 D35 R9 1 -0.16623 0.15525 -0.15262 -0.14908 0.13929 Angle between quadratic step and forces= 78.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040383 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 0.00001 0.00000 0.00001 0.00001 2.04720 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.61110 0.00003 0.00000 0.00004 0.00004 2.61114 R4 3.99621 -0.00001 0.00000 0.00005 0.00005 3.99626 R5 4.40853 0.00000 0.00000 -0.00015 -0.00015 4.40839 R6 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R7 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R8 3.99624 -0.00001 0.00000 0.00002 0.00002 3.99626 R9 4.40864 -0.00001 0.00000 -0.00025 -0.00025 4.40838 R10 4.29965 0.00000 0.00000 0.00021 0.00021 4.29987 R11 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R12 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 2.60738 0.00001 0.00000 0.00000 0.00000 2.60738 R14 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R15 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R16 2.60732 0.00004 0.00000 0.00006 0.00006 2.60738 R17 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R18 2.66664 -0.00002 0.00000 -0.00004 -0.00004 2.66661 R19 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 A1 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 A2 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A3 1.57239 0.00000 0.00000 -0.00030 -0.00030 1.57209 A4 2.04332 0.00000 0.00000 -0.00036 -0.00036 2.04297 A5 2.11016 0.00000 0.00000 -0.00003 -0.00003 2.11013 A6 1.56401 0.00000 0.00000 -0.00001 -0.00001 1.56401 A7 1.28264 0.00000 0.00000 -0.00029 -0.00029 1.28235 A8 1.91779 0.00000 0.00000 0.00011 0.00011 1.91790 A9 1.72075 0.00000 0.00000 0.00038 0.00038 1.72113 A10 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A11 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A12 1.91800 0.00000 0.00000 -0.00010 -0.00010 1.91790 A13 1.72155 0.00000 0.00000 -0.00042 -0.00042 1.72113 A14 1.99323 0.00000 0.00000 0.00001 0.00001 1.99325 A15 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56401 A16 1.57201 0.00000 0.00000 0.00008 0.00008 1.57209 A17 2.04278 0.00000 0.00000 0.00019 0.00019 2.04296 A18 1.78126 0.00000 0.00000 0.00008 0.00008 1.78134 A19 1.74415 0.00000 0.00000 -0.00014 -0.00014 1.74401 A20 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A21 2.12514 0.00000 0.00000 0.00007 0.00007 2.12521 A22 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A23 1.42008 0.00000 0.00000 -0.00013 -0.00013 1.41994 A24 1.78116 0.00001 0.00000 0.00018 0.00018 1.78134 A25 1.74395 -0.00001 0.00000 0.00006 0.00006 1.74401 A26 1.97856 0.00000 0.00000 0.00005 0.00005 1.97862 A27 2.11116 0.00000 0.00000 -0.00004 -0.00004 2.11113 A28 2.12528 -0.00001 0.00000 -0.00007 -0.00007 2.12521 A29 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A30 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A31 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A32 2.10682 0.00001 0.00000 0.00002 0.00002 2.10684 A33 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A34 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 D1 2.71478 0.00000 0.00000 -0.00049 -0.00049 2.71429 D2 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D3 -1.78785 0.00000 0.00000 -0.00062 -0.00062 -1.78847 D4 -2.24477 0.00000 0.00000 -0.00047 -0.00047 -2.24525 D5 0.00074 0.00000 0.00000 -0.00074 -0.00074 0.00000 D6 -2.71346 -0.00001 0.00000 -0.00083 -0.00083 -2.71429 D7 1.78129 0.00000 0.00000 -0.00087 -0.00087 1.78043 D8 1.32437 0.00000 0.00000 -0.00072 -0.00072 1.32365 D9 -1.77964 0.00000 0.00000 -0.00079 -0.00079 -1.78043 D10 1.78935 0.00000 0.00000 -0.00088 -0.00088 1.78847 D11 0.00092 0.00000 0.00000 -0.00091 -0.00091 0.00000 D12 -0.45601 0.00000 0.00000 -0.00077 -0.00077 -0.45678 D13 -1.32303 0.00000 0.00000 -0.00062 -0.00062 -1.32365 D14 2.24596 0.00000 0.00000 -0.00071 -0.00071 2.24525 D15 0.45752 0.00000 0.00000 -0.00074 -0.00074 0.45678 D16 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D17 -0.94420 0.00000 0.00000 0.00066 0.00066 -0.94354 D18 1.23478 0.00000 0.00000 0.00071 0.00071 1.23549 D19 1.04896 0.00000 0.00000 0.00075 0.00075 1.04971 D20 -3.05525 0.00000 0.00000 0.00080 0.00080 -3.05445 D21 -3.08859 0.00000 0.00000 0.00073 0.00073 -3.08785 D22 -0.90961 0.00000 0.00000 0.00078 0.00078 -0.90882 D23 3.08705 0.00000 0.00000 0.00080 0.00080 3.08785 D24 0.90804 0.00000 0.00000 0.00079 0.00079 0.90882 D25 -1.05047 0.00000 0.00000 0.00076 0.00076 -1.04971 D26 3.05370 0.00000 0.00000 0.00074 0.00074 3.05444 D27 0.94276 0.00000 0.00000 0.00077 0.00077 0.94354 D28 -1.23625 0.00000 0.00000 0.00076 0.00076 -1.23549 D29 -0.87049 0.00000 0.00000 -0.00064 -0.00064 -0.87113 D30 1.38511 0.00000 0.00000 -0.00018 -0.00018 1.38493 D31 -2.14218 0.00000 0.00000 0.00004 0.00004 -2.14214 D32 -1.04058 0.00000 0.00000 -0.00011 -0.00011 -1.04069 D33 1.91879 0.00000 0.00000 -0.00007 -0.00007 1.91871 D34 0.58461 -0.00001 0.00000 -0.00036 -0.00036 0.58425 D35 -2.73921 0.00000 0.00000 -0.00032 -0.00032 -2.73953 D36 -2.97146 0.00000 0.00000 -0.00013 -0.00013 -2.97159 D37 -0.01210 0.00000 0.00000 -0.00009 -0.00009 -0.01219 D38 -1.91849 0.00000 0.00000 -0.00022 -0.00022 -1.91871 D39 1.04076 0.00000 0.00000 -0.00007 -0.00007 1.04069 D40 0.01216 0.00000 0.00000 0.00003 0.00003 0.01219 D41 2.97142 0.00001 0.00000 0.00018 0.00018 2.97159 D42 2.73966 0.00000 0.00000 -0.00012 -0.00012 2.73953 D43 -0.58428 0.00000 0.00000 0.00003 0.00003 -0.58425 D44 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D45 -2.96244 0.00000 0.00000 -0.00017 -0.00017 -2.96261 D46 2.96260 0.00000 0.00000 0.00001 0.00001 2.96261 D47 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-2.586710D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,10) 2.1147 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3329 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,7) 2.1147 -DE/DX = 0.0 ! ! R9 R(4,8) 2.333 -DE/DX = 0.0 ! ! R10 R(5,8) 2.2753 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,15) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0856 -DE/DX = 0.0 ! ! R16 R(10,13) 1.3797 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0897 -DE/DX = 0.0 ! ! R18 R(13,15) 1.4111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1996 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6482 -DE/DX = 0.0 ! ! A3 A(2,1,10) 90.0914 -DE/DX = 0.0 ! ! A4 A(2,1,12) 117.0738 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.9035 -DE/DX = 0.0 ! ! A6 A(3,1,10) 89.6113 -DE/DX = 0.0 ! ! A7 A(3,1,12) 73.4901 -DE/DX = 0.0 ! ! A8 A(4,1,10) 109.8813 -DE/DX = 0.0 ! ! A9 A(4,1,12) 98.5918 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.9014 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.649 -DE/DX = 0.0 ! ! A12 A(1,4,7) 109.8934 -DE/DX = 0.0 ! ! A13 A(1,4,8) 98.6373 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2039 -DE/DX = 0.0 ! ! A15 A(5,4,7) 89.6135 -DE/DX = 0.0 ! ! A16 A(6,4,7) 90.0694 -DE/DX = 0.0 ! ! A17 A(6,4,8) 117.0426 -DE/DX = 0.0 ! ! A18 A(4,7,9) 102.0587 -DE/DX = 0.0 ! ! A19 A(4,7,15) 99.9324 -DE/DX = 0.0 ! ! A20 A(8,7,9) 113.3678 -DE/DX = 0.0 ! ! A21 A(8,7,15) 121.7615 -DE/DX = 0.0 ! ! A22 A(9,7,15) 120.9565 -DE/DX = 0.0 ! ! A23 A(5,8,7) 81.3644 -DE/DX = 0.0 ! ! A24 A(1,10,11) 102.0532 -DE/DX = 0.0 ! ! A25 A(1,10,13) 99.9207 -DE/DX = 0.0 ! ! A26 A(11,10,12) 113.3634 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.9607 -DE/DX = 0.0 ! ! A28 A(12,10,13) 121.7695 -DE/DX = 0.0 ! ! A29 A(10,13,14) 120.1413 -DE/DX = 0.0 ! ! A30 A(10,13,15) 120.7123 -DE/DX = 0.0 ! ! A31 A(14,13,15) 118.341 -DE/DX = 0.0 ! ! A32 A(7,15,13) 120.712 -DE/DX = 0.0 ! ! A33 A(7,15,16) 120.1413 -DE/DX = 0.0 ! ! A34 A(13,15,16) 118.3423 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 155.5454 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0333 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -102.4363 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) -128.6159 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0423 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -155.4698 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 102.0606 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) 75.881 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -101.9659 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 102.522 -DE/DX = 0.0 ! ! D11 D(10,1,4,7) 0.0524 -DE/DX = 0.0 ! ! D12 D(10,1,4,8) -26.1272 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) -75.8041 -DE/DX = 0.0 ! ! D14 D(12,1,4,6) 128.6838 -DE/DX = 0.0 ! ! D15 D(12,1,4,7) 26.2142 -DE/DX = 0.0 ! ! D16 D(12,1,4,8) 0.0346 -DE/DX = 0.0 ! ! D17 D(2,1,10,11) -54.0987 -DE/DX = 0.0 ! ! D18 D(2,1,10,13) 70.7477 -DE/DX = 0.0 ! ! D19 D(3,1,10,11) 60.1008 -DE/DX = 0.0 ! ! D20 D(3,1,10,13) -175.0527 -DE/DX = 0.0 ! ! D21 D(4,1,10,11) -176.963 -DE/DX = 0.0 ! ! D22 D(4,1,10,13) -52.1166 -DE/DX = 0.0 ! ! D23 D(1,4,7,9) 176.8749 -DE/DX = 0.0 ! ! D24 D(1,4,7,15) 52.0266 -DE/DX = 0.0 ! ! D25 D(5,4,7,9) -60.1876 -DE/DX = 0.0 ! ! D26 D(5,4,7,15) 174.9641 -DE/DX = 0.0 ! ! D27 D(6,4,7,9) 54.0164 -DE/DX = 0.0 ! ! D28 D(6,4,7,15) -70.8319 -DE/DX = 0.0 ! ! D29 D(7,5,8,4) -49.8752 -DE/DX = 0.0 ! ! D30 D(9,7,8,5) 79.3611 -DE/DX = 0.0 ! ! D31 D(15,7,8,5) -122.7379 -DE/DX = 0.0 ! ! D32 D(4,7,15,13) -59.6207 -DE/DX = 0.0 ! ! D33 D(4,7,15,16) 109.9385 -DE/DX = 0.0 ! ! D34 D(8,7,15,13) 33.4957 -DE/DX = 0.0 ! ! D35 D(8,7,15,16) -156.9451 -DE/DX = 0.0 ! ! D36 D(9,7,15,13) -170.2523 -DE/DX = 0.0 ! ! D37 D(9,7,15,16) -0.6931 -DE/DX = 0.0 ! ! D38 D(1,10,13,14) -109.9214 -DE/DX = 0.0 ! ! D39 D(1,10,13,15) 59.6314 -DE/DX = 0.0 ! ! D40 D(11,10,13,14) 0.6969 -DE/DX = 0.0 ! ! D41 D(11,10,13,15) 170.2497 -DE/DX = 0.0 ! ! D42 D(12,10,13,14) 156.9707 -DE/DX = 0.0 ! ! D43 D(12,10,13,15) -33.4765 -DE/DX = 0.0 ! ! D44 D(10,13,15,7) 0.0077 -DE/DX = 0.0 ! ! D45 D(10,13,15,16) -169.7354 -DE/DX = 0.0 ! ! D46 D(14,13,15,7) 169.7447 -DE/DX = 0.0 ! ! 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53,-0.00000347,0.00000150,0.00000765,-0.00000605,-0.00001188,-0.000002 54,0.00000495,-0.00000040,-0.00000196,-0.00000341,-0.00003977,-0.00002 699,-0.00001170,0.00000921,-0.00000438,-0.00000161,0.00000245,0.000003 55,-0.00000033,0.00001421,0.00004083,0.00002489,0.00000380,0.00000068, -0.00000200,0.00000240,-0.00002328,0.00000625,-0.00000022,-0.00000143, 0.00000170|||@ IN THE LONG RUN, DIGGING FOR TRUTH HAS ALWAYS PROVED NOT ONLY MORE INTERESTING BUT MORE PROFITABLE THAN DIGGING FOR GOLD. -- GEORGE R. HARRISON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 14:51:30 2016.