Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9776. 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 19-Jan-2017 ****************************************** %chk=H:\Desktop\labs\year_3\Comp_TS\exercise\ex1_TS_PM6_jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -0.25441 -1.45893 0.52124 H 0.08962 -1.01513 1.44976 H -0.01788 -2.51159 0.4372 C -1.15585 -0.85934 -0.29385 H -1.65979 -1.41947 -1.08174 C -1.33353 0.57298 -0.2989 C -0.61094 1.38088 0.51222 H -0.63061 2.45795 0.41604 H -1.96008 0.98671 -1.08966 H -0.15537 1.04198 1.43592 C 1.42809 0.83488 -0.25323 H 1.80171 1.45985 0.54712 H 1.13469 1.38042 -1.14093 C 1.57464 -0.51071 -0.2504 H 1.4191 -1.10619 -1.14191 H 2.09055 -1.03304 0.5457 Add virtual bond connecting atoms C11 and C7 Dist= 4.24D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.39D+00. Add virtual bond connecting atoms H12 and H10 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0851 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0822 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3131 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4433 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3538 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0815 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.2454 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3245 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.1897 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.082 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3535 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2659 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9977 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9421 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.1399 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.7058 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.9876 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.5388 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.7728 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 121.6294 calculate D2E/DX2 analytically ! ! A10 A(4,6,9) 116.7314 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 120.9804 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 122.0946 calculate D2E/DX2 analytically ! ! A13 A(6,7,10) 123.2409 calculate D2E/DX2 analytically ! ! A14 A(6,7,11) 97.778 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 113.2456 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 103.2007 calculate D2E/DX2 analytically ! ! A17 A(7,10,12) 88.2863 calculate D2E/DX2 analytically ! ! A18 A(7,11,12) 85.4661 calculate D2E/DX2 analytically ! ! A19 A(7,11,13) 84.8867 calculate D2E/DX2 analytically ! ! A20 A(7,11,14) 109.8374 calculate D2E/DX2 analytically ! ! A21 A(10,11,13) 111.4926 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 99.254 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1476 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.3625 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1466 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8275 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.1211 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.0053 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.558 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 113.1306 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 70.1434 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.9502 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.1816 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.0949 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -165.0737 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 24.8297 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -1.3638 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -171.4604 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 108.8901 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -61.2065 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 178.104 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 55.463 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -59.0511 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.6246 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.0163 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 175.4696 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -0.1821 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) 170.5984 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -170.6764 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,9) 0.104 calculate D2E/DX2 analytically ! ! D17 D(4,6,7,8) 170.8757 calculate D2E/DX2 analytically ! ! D18 D(4,6,7,10) -23.6441 calculate D2E/DX2 analytically ! ! D19 D(4,6,7,11) 59.9151 calculate D2E/DX2 analytically ! ! D20 D(9,6,7,8) 0.4836 calculate D2E/DX2 analytically ! ! D21 D(9,6,7,10) 165.9638 calculate D2E/DX2 analytically ! ! D22 D(9,6,7,11) -110.477 calculate D2E/DX2 analytically ! ! D23 D(6,7,10,12) 115.8215 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,12) -77.5442 calculate D2E/DX2 analytically ! ! D25 D(6,7,11,12) -174.3384 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,13) 70.8833 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,14) -51.5034 calculate D2E/DX2 analytically ! ! D28 D(8,7,11,12) 60.0107 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,13) -54.7676 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,14) -177.1544 calculate D2E/DX2 analytically ! ! D31 D(7,10,11,12) 123.1274 calculate D2E/DX2 analytically ! ! D32 D(7,11,14,1) -0.5505 calculate D2E/DX2 analytically ! ! D33 D(7,11,14,2) -26.692 calculate D2E/DX2 analytically ! ! D34 D(7,11,14,15) 97.5042 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,16) -98.5638 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) 25.5962 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,2) -0.5452 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) 123.651 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) -72.417 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 96.8686 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 70.7271 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -165.0767 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -1.1446 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -97.1431 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -123.2846 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.9116 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 164.8437 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 -0.254409 -1.458934 0.521244 2 1 0 0.089621 -1.015127 1.449761 3 1 0 -0.017881 -2.511586 0.437202 4 6 0 -1.155846 -0.859338 -0.293851 5 1 0 -1.659789 -1.419469 -1.081741 6 6 0 -1.333529 0.572975 -0.298898 7 6 0 -0.610940 1.380881 0.512221 8 1 0 -0.630607 2.457945 0.416039 9 1 0 -1.960075 0.986713 -1.089663 10 1 0 -0.155368 1.041985 1.435916 11 6 0 1.428088 0.834876 -0.253231 12 1 0 1.801708 1.459852 0.547121 13 1 0 1.134693 1.380421 -1.140928 14 6 0 1.574644 -0.510712 -0.250402 15 1 0 1.419095 -1.106188 -1.141905 16 1 0 2.090553 -1.033042 0.545704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085111 0.000000 3 H 1.082167 1.810034 0.000000 4 C 1.355169 2.148404 2.135258 0.000000 5 H 2.132185 3.103616 2.489130 1.090172 0.000000 6 C 2.442496 2.757759 3.433262 1.443301 2.165438 7 C 2.862122 2.666575 3.938102 2.442387 3.388622 8 H 3.936310 3.694528 5.007207 3.432810 4.282161 9 H 3.389027 3.828484 4.282701 2.165180 2.424860 10 H 2.664776 2.071695 3.693806 2.758275 3.828921 11 C 2.948249 2.848541 3.710301 3.090101 3.911967 12 H 3.570378 3.141898 4.369818 3.851364 4.788073 13 H 3.571324 3.680013 4.355071 3.313703 3.956263 14 C 2.199999 2.313068 2.648100 2.752999 3.461000 15 H 2.385605 2.914194 2.556095 2.722214 3.095366 16 H 2.383449 2.195762 2.577471 3.357697 4.106454 6 7 8 9 10 6 C 0.000000 7 C 1.353795 0.000000 8 H 2.135028 1.081529 0.000000 9 H 1.090435 2.131095 2.489809 0.000000 10 H 2.148863 1.084255 1.808575 3.104605 0.000000 11 C 2.774384 2.245367 2.705642 3.493182 2.324531 12 H 3.366305 2.414192 2.632400 4.129641 2.189684 13 H 2.730037 2.404191 2.588723 3.120132 2.901538 14 C 3.103901 2.989397 3.757685 3.929488 2.871842 15 H 3.332745 3.611466 4.396762 3.975142 3.706581 16 H 3.875175 3.623011 4.428150 4.812632 3.184710 11 12 13 14 15 11 C 0.000000 12 H 1.082012 0.000000 13 H 1.082454 1.816790 0.000000 14 C 1.353549 2.137925 2.136113 0.000000 15 H 2.134842 3.095765 2.502820 1.083312 0.000000 16 H 2.136884 2.509572 3.095674 1.082948 1.817754 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 0.254410 1.458934 0.521244 2 1 0 -0.089620 1.015127 1.449761 3 1 0 0.017882 2.511586 0.437202 4 6 0 1.155846 0.859337 -0.293851 5 1 0 1.659790 1.419468 -1.081741 6 6 0 1.333529 -0.572976 -0.298898 7 6 0 0.610939 -1.380882 0.512221 8 1 0 0.630605 -2.457946 0.416039 9 1 0 1.960074 -0.986714 -1.089663 10 1 0 0.155367 -1.041985 1.435916 11 6 0 -1.428089 -0.834875 -0.253231 12 1 0 -1.801709 -1.459851 0.547121 13 1 0 -1.134694 -1.380420 -1.140928 14 6 0 -1.574644 0.510713 -0.250402 15 1 0 -1.419094 1.106189 -1.141905 16 1 0 -2.090552 1.033043 0.545704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3280196 3.7399428 2.3877550 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.480764924131 2.756985085996 0.985008244086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.169358065547 1.918311794070 2.739651083814 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 0.033792986711 4.746209350066 0.826191880426 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 2.184233293613 1.623911823432 -0.555298078199 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 3.136548191576 2.682405434932 -2.044194401038 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 C6 Shell 6 SP 6 bf 12 - 15 2.520003862013 -1.082767686595 -0.564835525991 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 C7 Shell 7 SP 6 bf 16 - 19 1.154507620285 -2.609487940309 0.967957245189 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.191671630849 -4.644843950419 0.786199606276 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.704003737917 -1.864619914789 -2.059164811463 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.293601694527 -1.969066791127 2.713487825505 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.698696251797 -1.577685688335 -0.478537402681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.404736445194 -2.758718740148 1.033908687227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.144260677715 -2.608616667452 -2.156041621665 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 C14 Shell 14 SP 6 bf 29 - 32 -2.975645414163 0.965107287176 -0.473191367451 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 H15 Shell 15 S 6 bf 33 - 33 -2.681699722069 2.090393667771 -2.157887884097 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 H16 Shell 16 S 6 bf 34 - 34 -3.950571535559 1.952168528907 1.031230945296 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 143.4859960178 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) = 0.106945382182 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=2.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.26D-04 Max=4.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.12D-05 Max=6.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.36D-06 Max=1.96D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.52D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 41 RMS=6.26D-08 Max=6.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.26D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.61D-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 -- -1.05820 -0.95875 -0.93396 -0.80527 -0.75247 Alpha occ. eigenvalues -- -0.66109 -0.62070 -0.58865 -0.53757 -0.51565 Alpha occ. eigenvalues -- -0.50819 -0.46069 -0.45424 -0.43918 -0.42908 Alpha occ. eigenvalues -- -0.33858 -0.33320 Alpha virt. eigenvalues -- 0.01621 0.03931 0.09152 0.17567 0.19502 Alpha virt. eigenvalues -- 0.20985 0.21573 0.21706 0.21992 0.22140 Alpha virt. eigenvalues -- 0.22894 0.23590 0.23742 0.23858 0.24645 Alpha virt. eigenvalues -- 0.24661 0.24899 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05820 -0.95875 -0.93396 -0.80527 -0.75247 1 1 C 1S 0.35604 -0.08344 0.47391 0.35910 -0.03374 2 1PX 0.05201 -0.10998 0.06395 -0.08277 -0.15440 3 1PY -0.09402 0.02897 0.00881 0.07695 0.00878 4 1PZ -0.06293 0.03820 -0.06857 0.12400 0.05782 5 2 H 1S 0.16505 -0.00118 0.17043 0.23388 0.04430 6 3 H 1S 0.12309 -0.01304 0.22145 0.21446 0.01277 7 4 C 1S 0.42074 -0.27616 0.31334 -0.28317 -0.16750 8 1PX -0.08066 -0.02252 -0.10643 -0.17112 -0.00267 9 1PY -0.06695 0.06371 0.19399 0.18243 -0.11130 10 1PZ 0.06448 -0.01356 0.07235 0.18459 -0.01165 11 5 H 1S 0.14004 -0.11117 0.14178 -0.19657 -0.10573 12 6 C 1S 0.41794 -0.30625 -0.29064 -0.27735 0.17465 13 1PX -0.09292 0.00047 0.05698 -0.12117 0.03596 14 1PY 0.04704 -0.04535 0.21910 -0.22394 -0.10310 15 1PZ 0.06422 -0.02113 -0.07027 0.18388 0.00050 16 7 C 1S 0.34844 -0.13403 -0.46637 0.36309 0.02289 17 1PX 0.02841 -0.10092 -0.05388 -0.05945 0.14656 18 1PY 0.10485 -0.05566 -0.00497 -0.09471 0.04238 19 1PZ -0.06151 0.04604 0.06584 0.12069 -0.06582 20 8 H 1S 0.11929 -0.03687 -0.21912 0.21583 -0.01492 21 9 H 1S 0.13888 -0.12450 -0.13192 -0.19343 0.11449 22 10 H 1S 0.16211 -0.01948 -0.17143 0.23413 -0.05650 23 11 C 1S 0.27242 0.50865 -0.12885 -0.12136 -0.40936 24 1PX 0.03509 -0.05146 -0.03134 0.05152 -0.01206 25 1PY 0.07097 0.15270 0.06127 -0.06684 0.29084 26 1PZ 0.01195 -0.00196 -0.00771 0.05479 -0.00268 27 12 H 1S 0.11243 0.20272 -0.08196 -0.01278 -0.29425 28 13 H 1S 0.11755 0.18979 -0.08460 -0.05345 -0.27655 29 14 C 1S 0.27646 0.51913 0.07109 -0.10773 0.41008 30 1PX 0.05059 -0.01683 0.02206 0.03574 -0.05669 31 1PY -0.05888 -0.15264 0.08634 0.08604 0.28485 32 1PZ 0.01222 -0.00205 0.00982 0.05675 0.00095 33 15 H 1S 0.11967 0.19757 0.06257 -0.04559 0.27665 34 16 H 1S 0.11454 0.21043 0.05894 -0.00346 0.29360 6 7 8 9 10 O O O O O Eigenvalues -- -0.66109 -0.62070 -0.58865 -0.53757 -0.51565 1 1 C 1S -0.24255 0.06404 -0.01032 -0.00366 0.04155 2 1PX 0.17082 -0.01585 -0.09246 -0.26191 -0.00355 3 1PY -0.09691 0.35601 0.08828 0.02181 -0.00674 4 1PZ -0.25584 -0.14895 0.14620 0.28797 0.17618 5 2 H 1S -0.24568 -0.15055 0.09818 0.22968 0.13190 6 3 H 1S -0.19059 0.26638 0.05999 0.04600 0.00176 7 4 C 1S 0.27924 -0.00711 0.02653 -0.01794 -0.00649 8 1PX 0.05013 0.08664 0.19612 0.19248 0.11712 9 1PY 0.16701 0.31838 -0.01284 -0.25954 0.01530 10 1PZ -0.12294 -0.22777 -0.14475 -0.19151 -0.02750 11 5 H 1S 0.25725 0.23698 0.14186 0.06260 0.05929 12 6 C 1S -0.27883 -0.00223 0.02047 -0.01455 -0.02152 13 1PX -0.08895 0.16311 0.18274 0.12192 0.15824 14 1PY 0.14370 -0.28807 0.06420 0.29889 0.01584 15 1PZ 0.11876 -0.23271 -0.14105 -0.18845 -0.08759 16 7 C 1S 0.24381 0.05887 -0.00541 -0.00373 0.02710 17 1PX -0.14367 0.07191 -0.06982 -0.25026 -0.00947 18 1PY -0.14468 -0.34326 -0.11178 -0.07792 -0.13014 19 1PZ 0.24854 -0.15606 0.14708 0.28975 0.14814 20 8 H 1S 0.19625 0.26071 0.06382 0.03939 0.09446 21 9 H 1S -0.25316 0.24183 0.13508 0.06399 0.09944 22 10 H 1S 0.24127 -0.15393 0.10136 0.23414 0.08232 23 11 C 1S -0.14276 0.02134 -0.00461 -0.02440 0.00870 24 1PX 0.01056 0.00303 -0.18159 0.14794 0.02177 25 1PY 0.10156 -0.07341 -0.06372 -0.19557 0.56199 26 1PZ 0.03386 -0.13291 0.43787 -0.20939 -0.05041 27 12 H 1S -0.08033 -0.02504 0.28130 -0.05893 -0.26291 28 13 H 1S -0.11760 0.11335 -0.24598 0.20140 -0.17180 29 14 C 1S 0.14505 0.01066 -0.00394 -0.02426 0.01220 30 1PX -0.03368 -0.01037 -0.19270 0.10038 0.14623 31 1PY 0.09415 0.06634 0.02167 0.22359 -0.54300 32 1PZ -0.04763 -0.13209 0.43867 -0.20600 -0.04037 33 15 H 1S 0.12524 0.10658 -0.24628 0.19921 -0.17848 34 16 H 1S 0.07440 -0.03163 0.28277 -0.05777 -0.25567 11 12 13 14 15 O O O O O Eigenvalues -- -0.50819 -0.46069 -0.45424 -0.43918 -0.42908 1 1 C 1S -0.04587 -0.04204 0.00123 -0.00697 0.00075 2 1PX -0.13486 -0.10723 0.31332 -0.01025 0.10149 3 1PY 0.47581 -0.08020 0.02024 -0.33017 0.07945 4 1PZ -0.05482 0.31906 0.23383 0.06287 -0.19560 5 2 H 1S -0.14875 0.23468 0.06478 0.17877 -0.16243 6 3 H 1S 0.34254 -0.08716 -0.05284 -0.27394 0.05763 7 4 C 1S -0.05638 0.07705 0.01986 -0.05019 -0.02105 8 1PX 0.17463 0.24737 0.30471 -0.05208 -0.10981 9 1PY 0.03680 0.05237 0.15745 0.41634 0.00526 10 1PZ -0.22917 -0.20429 0.29236 -0.16911 0.12380 11 5 H 1S 0.16384 0.27927 0.02247 0.23368 -0.13372 12 6 C 1S 0.05296 -0.07460 0.02346 -0.05117 0.02001 13 1PX -0.13864 -0.23097 0.35072 0.04745 0.10697 14 1PY -0.00906 -0.01420 -0.07815 -0.41614 0.01377 15 1PZ 0.22082 0.22567 0.26978 -0.16242 -0.12778 16 7 C 1S 0.05509 0.04169 -0.00056 -0.00651 -0.00090 17 1PX 0.01965 0.14567 0.29002 -0.07950 -0.11951 18 1PY 0.47976 -0.04680 0.05522 0.31375 0.06457 19 1PZ 0.10183 -0.30411 0.25036 0.05875 0.19698 20 8 H 1S -0.33126 0.08467 -0.05773 -0.26963 -0.06909 21 9 H 1S -0.14382 -0.27963 0.04501 0.22562 0.14292 22 10 H 1S 0.17531 -0.23242 0.07664 0.17151 0.16717 23 11 C 1S 0.01489 0.00608 0.02093 -0.00784 -0.00443 24 1PX 0.00604 0.07968 -0.29252 0.14724 0.16845 25 1PY 0.07830 -0.00171 -0.09058 -0.04278 0.02355 26 1PZ 0.02705 -0.24835 -0.17202 0.03729 -0.39753 27 12 H 1S -0.01371 -0.17509 0.02916 0.00151 -0.30341 28 13 H 1S -0.04551 0.18635 0.07638 0.01984 0.29276 29 14 C 1S -0.01193 -0.00449 0.02132 -0.00485 0.00428 30 1PX 0.01389 -0.10304 -0.30516 0.14066 -0.16945 31 1PY -0.07816 -0.01214 0.02685 0.07519 -0.01636 32 1PZ -0.03764 0.22992 -0.19464 0.02479 0.39811 33 15 H 1S -0.00562 -0.17502 0.09590 0.03000 -0.29424 34 16 H 1S -0.05675 0.17735 0.01917 -0.00875 0.30349 16 17 18 19 20 O O V V V Eigenvalues -- -0.33858 -0.33320 0.01621 0.03931 0.09152 1 1 C 1S -0.02588 -0.06262 -0.05244 -0.01676 0.03518 2 1PX -0.12378 0.43305 0.45552 -0.04699 -0.33806 3 1PY -0.02101 0.19766 0.16918 -0.00536 -0.12137 4 1PZ -0.13350 0.24929 0.30246 -0.03898 -0.19844 5 2 H 1S -0.07108 -0.05401 0.01808 -0.05527 -0.01272 6 3 H 1S 0.00158 0.03509 0.00655 -0.00124 0.01768 7 4 C 1S 0.00509 0.00300 -0.00635 0.01472 0.05005 8 1PX 0.13157 0.37008 -0.30173 0.27626 0.33526 9 1PY 0.00351 0.07765 -0.08326 0.03154 0.04078 10 1PZ 0.08552 0.35009 -0.25594 0.21638 0.29856 11 5 H 1S 0.00553 -0.04192 -0.02317 -0.00926 -0.00393 12 6 C 1S 0.00445 0.00203 -0.00494 -0.01509 -0.04897 13 1PX 0.38415 -0.11071 -0.27884 -0.31665 -0.33212 14 1PY 0.02773 0.01293 0.01241 -0.03396 -0.04168 15 1PZ 0.33877 -0.12849 -0.22960 -0.25102 -0.29439 16 7 C 1S -0.06116 0.01145 -0.05008 0.01035 -0.03034 17 1PX 0.32776 -0.36931 0.47694 0.12070 0.34225 18 1PY -0.08147 0.04287 -0.05708 -0.00203 -0.03594 19 1PZ 0.13914 -0.25414 0.29960 0.08766 0.19173 20 8 H 1S 0.03366 -0.01713 0.00508 -0.00197 -0.01717 21 9 H 1S -0.03307 0.02837 -0.02377 0.00523 0.00518 22 10 H 1S -0.08279 -0.02570 0.00875 0.05373 0.01273 23 11 C 1S 0.06903 -0.00773 0.02812 -0.03876 0.03667 24 1PX 0.41213 0.37114 0.17574 -0.53083 0.33127 25 1PY -0.04045 0.03258 -0.00904 -0.01605 0.00461 26 1PZ 0.13770 0.16900 0.07214 -0.20815 0.13475 27 12 H 1S 0.02770 -0.01644 0.03264 0.03360 0.00284 28 13 H 1S 0.05586 -0.04094 0.02780 0.02560 0.00154 29 14 C 1S 0.03591 0.06525 0.02252 0.04853 -0.04188 30 1PX 0.51603 0.12489 0.08032 0.53609 -0.33282 31 1PY 0.11405 0.07961 0.03141 0.10934 -0.07164 32 1PZ 0.21657 0.02492 0.03732 0.21588 -0.13972 33 15 H 1S -0.00633 0.06927 0.03339 -0.02344 -0.00309 34 16 H 1S 0.00154 0.03508 0.04069 -0.03198 -0.00466 21 22 23 24 25 V V V V V Eigenvalues -- 0.17567 0.19502 0.20985 0.21573 0.21706 1 1 C 1S -0.01185 -0.09988 -0.03042 0.05103 0.14160 2 1PX -0.10766 -0.20229 -0.02125 -0.02179 0.17821 3 1PY 0.17548 0.00173 0.05128 0.00649 -0.41942 4 1PZ -0.00247 0.30825 -0.00821 0.04871 -0.00145 5 2 H 1S 0.08555 -0.25756 0.03830 -0.07845 -0.22623 6 3 H 1S -0.24168 0.07167 -0.03169 -0.04124 0.32185 7 4 C 1S -0.21404 0.01960 0.03700 -0.02489 -0.26003 8 1PX -0.09045 -0.27092 -0.01596 -0.03420 0.13200 9 1PY 0.57639 -0.00764 0.02314 -0.01045 -0.12780 10 1PZ 0.02679 0.29764 0.01453 0.02527 -0.11868 11 5 H 1S -0.07962 0.35494 -0.01946 0.06126 0.11414 12 6 C 1S 0.21609 0.01225 0.03410 0.04163 -0.22940 13 1PX -0.05618 -0.25953 -0.00770 0.02968 0.08593 14 1PY 0.57977 -0.06225 -0.02443 -0.01179 0.16124 15 1PZ -0.02036 0.29606 0.01189 -0.01923 -0.11064 16 7 C 1S 0.01160 -0.09703 -0.02925 -0.05299 0.12698 17 1PX 0.05961 -0.19288 -0.00481 0.01562 0.06099 18 1PY 0.19224 -0.05368 -0.05299 -0.02110 0.43284 19 1PZ 0.00703 0.29971 -0.01288 -0.04541 0.01050 20 8 H 1S 0.23903 0.06796 -0.03102 0.01153 0.31957 21 9 H 1S 0.08082 0.35643 -0.01945 -0.06930 0.10173 22 10 H 1S -0.08700 -0.25199 0.04114 0.08808 -0.22152 23 11 C 1S 0.00517 0.00891 -0.02386 0.10627 0.02130 24 1PX -0.00155 0.00482 0.15808 -0.00860 0.01112 25 1PY 0.00552 -0.00650 0.03902 0.59798 0.00493 26 1PZ 0.00131 -0.00276 -0.39371 0.01090 -0.05257 27 12 H 1S 0.00252 0.00030 0.40721 0.23301 0.04403 28 13 H 1S -0.00021 -0.01432 -0.36314 0.22231 -0.06516 29 14 C 1S -0.00441 0.00820 -0.02526 -0.09779 0.01461 30 1PX -0.00031 0.00434 0.16940 -0.12609 0.00287 31 1PY 0.00610 0.00613 -0.00266 0.59101 0.03728 32 1PZ -0.00038 -0.00367 -0.40326 -0.00854 -0.05587 33 15 H 1S 0.00039 -0.01330 -0.36941 -0.22840 -0.08235 34 16 H 1S -0.00434 0.00130 0.41672 -0.24333 0.02928 26 27 28 29 30 V V V V V Eigenvalues -- 0.21992 0.22140 0.22894 0.23590 0.23742 1 1 C 1S -0.19289 -0.14186 0.42947 0.19037 0.04941 2 1PX -0.25566 0.00617 -0.06625 -0.07201 -0.00273 3 1PY 0.04426 0.14896 0.10812 0.35975 0.04057 4 1PZ 0.34718 -0.11729 0.13237 -0.03451 0.01267 5 2 H 1S -0.21488 0.28639 -0.33948 0.00079 -0.02342 6 3 H 1S 0.09044 -0.04017 -0.38343 -0.44113 -0.04950 7 4 C 1S 0.32791 0.34000 -0.01309 0.07821 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 7 C 1S 1.12321 17 1PX 0.00000 1.00491 18 1PY 0.00000 0.00000 1.09127 19 1PZ 0.00000 0.00000 0.00000 1.06907 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86113 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 9 H 1S 0.86329 22 10 H 1S 0.00000 0.84666 23 11 C 1S 0.00000 0.00000 1.11794 24 1PX 0.00000 0.00000 0.00000 1.02545 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02885 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 1PZ 1.11817 27 12 H 1S 0.00000 0.86159 28 13 H 1S 0.00000 0.00000 0.85424 29 14 C 1S 0.00000 0.00000 0.00000 1.11771 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02394 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 1PY 1.02716 32 1PZ 0.00000 1.11696 33 15 H 1S 0.00000 0.00000 0.85459 34 16 H 1S 0.00000 0.00000 0.00000 0.86147 Gross orbital populations: 1 1 1 C 1S 1.12339 2 1PX 0.99457 3 1PY 1.09654 4 1PZ 1.06697 5 2 H 1S 0.84695 6 3 H 1S 0.86168 7 4 C 1S 1.10262 8 1PX 1.00090 9 1PY 0.99430 10 1PZ 1.04538 11 5 H 1S 0.86281 12 6 C 1S 1.10234 13 1PX 1.00954 14 1PY 0.98217 15 1PZ 1.04222 16 7 C 1S 1.12321 17 1PX 1.00491 18 1PY 1.09127 19 1PZ 1.06907 20 8 H 1S 0.86113 21 9 H 1S 0.86329 22 10 H 1S 0.84666 23 11 C 1S 1.11794 24 1PX 1.02545 25 1PY 1.02885 26 1PZ 1.11817 27 12 H 1S 0.86159 28 13 H 1S 0.85424 29 14 C 1S 1.11771 30 1PX 1.02394 31 1PY 1.02716 32 1PZ 1.11696 33 15 H 1S 0.85459 34 16 H 1S 0.86147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281468 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846949 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861678 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143206 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862806 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136269 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.288468 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861130 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863289 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846660 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.290408 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861589 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854241 0.000000 0.000000 0.000000 14 C 0.000000 4.285772 0.000000 0.000000 15 H 0.000000 0.000000 0.854593 0.000000 16 H 0.000000 0.000000 0.000000 0.861475 Mulliken charges: 1 1 C -0.281468 2 H 0.153051 3 H 0.138322 4 C -0.143206 5 H 0.137194 6 C -0.136269 7 C -0.288468 8 H 0.138870 9 H 0.136711 10 H 0.153340 11 C -0.290408 12 H 0.138411 13 H 0.145759 14 C -0.285772 15 H 0.145407 16 H 0.138525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009905 4 C -0.006012 6 C 0.000442 7 C 0.003742 11 C -0.006238 14 C -0.001840 APT charges: 1 1 C -0.281468 2 H 0.153051 3 H 0.138322 4 C -0.143206 5 H 0.137194 6 C -0.136269 7 C -0.288468 8 H 0.138870 9 H 0.136711 10 H 0.153340 11 C -0.290408 12 H 0.138411 13 H 0.145759 14 C -0.285772 15 H 0.145407 16 H 0.138525 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009905 4 C -0.006012 6 C 0.000442 7 C 0.003742 11 C -0.006238 14 C -0.001840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2862 Y= -0.0026 Z= 0.1257 Tot= 0.3126 N-N= 1.434859960178D+02 E-N=-2.449457496475D+02 KE=-2.102142483533D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058201 -1.072745 2 O -0.958745 -0.975178 3 O -0.933960 -0.943568 4 O -0.805273 -0.816344 5 O -0.752468 -0.778695 6 O -0.661086 -0.681848 7 O -0.620701 -0.611909 8 O -0.588650 -0.586032 9 O -0.537569 -0.502618 10 O -0.515655 -0.491337 11 O -0.508186 -0.504682 12 O -0.460694 -0.479264 13 O -0.454242 -0.446364 14 O -0.439180 -0.446912 15 O -0.429079 -0.459971 16 O -0.338576 -0.357542 17 O -0.333199 -0.355704 18 V 0.016212 -0.263015 19 V 0.039314 -0.251745 20 V 0.091520 -0.220042 21 V 0.175673 -0.176497 22 V 0.195017 -0.202400 23 V 0.209848 -0.237634 24 V 0.215733 -0.163092 25 V 0.217062 -0.195804 26 V 0.219918 -0.164764 27 V 0.221402 -0.240414 28 V 0.228940 -0.244684 29 V 0.235898 -0.196429 30 V 0.237418 -0.233967 31 V 0.238582 -0.202805 32 V 0.246453 -0.210416 33 V 0.246611 -0.216685 34 V 0.248990 -0.209267 Total kinetic energy from orbitals=-2.102142483533D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.081 -1.862 56.212 -12.893 -1.605 26.167 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 -0.018918058 -0.009829448 0.007986055 2 1 0.000029474 0.000006598 0.000012270 3 1 -0.000003831 0.000010027 -0.000005936 4 6 -0.000017824 0.000004993 -0.000006823 5 1 0.000004730 0.000002380 -0.000000849 6 6 -0.000015487 -0.000023139 -0.000011196 7 6 -0.018395000 0.004975655 0.006915187 8 1 -0.000000758 -0.000006569 -0.000007465 9 1 0.000004758 0.000000370 -0.000003293 10 1 -0.000010936 -0.000018057 0.000047862 11 6 0.018472122 -0.004881523 -0.006893282 12 1 -0.000047243 -0.000022902 -0.000043944 13 1 -0.000006926 -0.000004336 -0.000000210 14 6 0.018966777 0.009762326 -0.007962187 15 1 0.000000971 0.000003601 -0.000006463 16 1 -0.000062771 0.000020024 -0.000019726 ------------------------------------------------------------------- Cartesian Forces: Max 0.018966777 RMS 0.006225385 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018400418 RMS 0.002690411 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 --- -0.01061 0.00163 0.00568 0.00818 0.01050 Eigenvalues --- 0.01137 0.01293 0.01482 0.01624 0.01864 Eigenvalues --- 0.02096 0.02198 0.02537 0.02608 0.03087 Eigenvalues --- 0.03360 0.03987 0.04249 0.04498 0.05443 Eigenvalues --- 0.05837 0.06014 0.06570 0.08047 0.09051 Eigenvalues --- 0.10754 0.10983 0.12108 0.21858 0.22720 Eigenvalues --- 0.25090 0.26076 0.26429 0.27096 0.27263 Eigenvalues --- 0.27359 0.27683 0.27915 0.40311 0.61101 Eigenvalues --- 0.62520 0.70425 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D18 D1 1 -0.51624 -0.47810 0.25314 -0.22207 0.19308 D42 D47 D21 A17 D23 1 0.19173 -0.19001 -0.16745 -0.15466 0.14333 RFO step: Lambda0=1.678937446D-02 Lambda=-4.78004645D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.550 Iteration 1 RMS(Cart)= 0.02739680 RMS(Int)= 0.00149839 Iteration 2 RMS(Cart)= 0.00115306 RMS(Int)= 0.00087989 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00087989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05056 -0.00082 0.00000 -0.00006 0.00022 2.05079 R2 2.04500 -0.00001 0.00000 0.00152 0.00152 2.04652 R3 2.56090 0.00044 0.00000 0.02039 0.02050 2.58140 R4 4.15740 0.01840 0.00000 -0.14189 -0.14185 4.01555 R5 4.37106 0.00386 0.00000 -0.01217 -0.01237 4.35869 R6 2.06013 0.00000 0.00000 -0.00112 -0.00112 2.05901 R7 2.72744 0.00114 0.00000 -0.02797 -0.02774 2.69971 R8 2.55830 0.00081 0.00000 0.02031 0.02045 2.57876 R9 2.06062 0.00000 0.00000 -0.00106 -0.00106 2.05957 R10 2.04379 -0.00001 0.00000 0.00115 0.00115 2.04494 R11 2.04894 0.00016 0.00000 0.00032 0.00093 2.04988 R12 4.24313 0.01504 0.00000 -0.16657 -0.16703 4.07610 R13 4.39273 0.00376 0.00000 -0.01854 -0.01839 4.37434 R14 4.13790 0.00188 0.00000 0.06097 0.06080 4.19870 R15 2.04471 -0.00132 0.00000 -0.00017 -0.00005 2.04465 R16 2.04554 0.00000 0.00000 0.00116 0.00116 2.04670 R17 2.55784 -0.00113 0.00000 0.02404 0.02380 2.58163 R18 2.04716 0.00000 0.00000 0.00118 0.00118 2.04835 R19 2.04647 -0.00005 0.00000 0.00067 0.00067 2.04714 A1 1.97686 -0.00029 0.00000 -0.00264 -0.00433 1.97253 A2 2.14671 0.00107 0.00000 -0.00731 -0.00923 2.13748 A3 2.12829 -0.00005 0.00000 -0.01185 -0.01218 2.11611 A4 1.78268 -0.00021 0.00000 -0.01129 -0.01137 1.77131 A5 1.72274 0.00332 0.00000 0.03412 0.03437 1.75711 A6 2.11163 0.00002 0.00000 -0.00666 -0.00649 2.10514 A7 2.12125 -0.00007 0.00000 -0.01301 -0.01369 2.10756 A8 2.03807 0.00013 0.00000 0.01544 0.01559 2.05366 A9 2.12283 0.00031 0.00000 -0.01297 -0.01363 2.10920 A10 2.03735 -0.00005 0.00000 0.01529 0.01543 2.05278 A11 2.11151 -0.00016 0.00000 -0.00648 -0.00635 2.10515 A12 2.13095 -0.00022 0.00000 -0.01199 -0.01223 2.11873 A13 2.15096 0.00031 0.00000 -0.00988 -0.01315 2.13781 A14 1.70655 0.00338 0.00000 0.03974 0.04018 1.74673 A15 1.97651 0.00021 0.00000 0.00194 0.00125 1.97775 A16 1.80119 -0.00014 0.00000 -0.02285 -0.02321 1.77798 A17 1.54089 0.00497 0.00000 -0.06614 -0.06562 1.47527 A18 1.49167 -0.00105 0.00000 0.04264 0.04277 1.53443 A19 1.48155 0.00075 0.00000 0.06431 0.06525 1.54680 A20 1.91702 -0.00041 0.00000 0.00171 0.00146 1.91849 A21 1.94591 -0.00013 0.00000 0.07115 0.07101 2.01693 A22 1.73231 0.00048 0.00000 -0.00278 -0.00197 1.73033 A23 1.99225 -0.00027 0.00000 0.00075 -0.00300 1.98925 A24 2.13563 0.00122 0.00000 -0.00930 -0.01002 2.12561 A25 2.13186 -0.00080 0.00000 -0.01603 -0.01816 2.11370 A26 1.91685 -0.00158 0.00000 0.00274 0.00239 1.91924 A27 1.50310 0.00108 0.00000 0.06638 0.06738 1.57047 A28 1.50108 0.00031 0.00000 0.04741 0.04799 1.54907 A29 1.72016 -0.00011 0.00000 0.00014 0.00104 1.72120 A30 1.97450 -0.00018 0.00000 0.07073 0.07072 2.04522 A31 1.22423 0.00041 0.00000 0.04262 0.04246 1.26669 A32 2.12843 -0.00069 0.00000 -0.01708 -0.01945 2.10899 A33 2.13247 0.00078 0.00000 -0.01165 -0.01320 2.11927 A34 1.99133 -0.00001 0.00000 -0.00153 -0.00525 1.98608 D1 -2.88108 -0.00301 0.00000 0.09269 0.09270 -2.78838 D2 0.43336 -0.00354 0.00000 0.12082 0.12045 0.55381 D3 -0.02380 0.00017 0.00000 -0.00465 -0.00445 -0.02826 D4 -2.99255 -0.00036 0.00000 0.02348 0.02330 -2.96925 D5 1.90049 0.00228 0.00000 0.00127 0.00114 1.90163 D6 -1.06826 0.00175 0.00000 0.02940 0.02889 -1.03937 D7 3.10850 -0.00053 0.00000 -0.00900 -0.00945 3.09905 D8 0.96801 0.00003 0.00000 -0.01662 -0.01643 0.95158 D9 -1.03064 0.00019 0.00000 -0.00289 -0.00398 -1.03461 D10 0.91847 -0.00165 0.00000 -0.00510 -0.00518 0.91330 D11 -1.22202 -0.00108 0.00000 -0.01272 -0.01216 -1.23417 D12 3.06252 -0.00093 0.00000 0.00101 0.00029 3.06282 D13 -0.00318 -0.00011 0.00000 -0.00160 -0.00150 -0.00467 D14 2.97750 0.00055 0.00000 -0.03104 -0.03099 2.94651 D15 -2.97887 -0.00061 0.00000 0.02736 0.02745 -2.95142 D16 0.00182 0.00005 0.00000 -0.00208 -0.00205 -0.00024 D17 2.98234 0.00110 0.00000 -0.02544 -0.02542 2.95693 D18 -0.41267 0.00265 0.00000 -0.12549 -0.12506 -0.53772 D19 1.04572 -0.00108 0.00000 -0.02120 -0.02062 1.02509 D20 0.00844 0.00040 0.00000 0.00330 0.00301 0.01145 D21 2.89661 0.00195 0.00000 -0.09675 -0.09663 2.79999 D22 -1.92819 -0.00178 0.00000 0.00755 0.00781 -1.92038 D23 2.02147 0.00015 0.00000 0.09083 0.09045 2.11192 D24 -1.35340 0.00151 0.00000 -0.00294 -0.00348 -1.35688 D25 -3.04278 0.00067 0.00000 0.00262 0.00234 -3.04044 D26 1.23715 0.00090 0.00000 0.01590 0.01497 1.25212 D27 -0.89890 0.00152 0.00000 0.00902 0.00864 -0.89026 D28 1.04738 -0.00035 0.00000 0.00790 0.00827 1.05565 D29 -0.95588 -0.00013 0.00000 0.02118 0.02090 -0.93498 D30 -3.09193 0.00050 0.00000 0.01429 0.01457 -3.07736 D31 2.14898 0.00016 0.00000 0.00682 0.00890 2.15788 D32 -0.00961 0.00025 0.00000 -0.00266 -0.00258 -0.01219 D33 -0.46586 0.00097 0.00000 -0.00822 -0.00787 -0.47373 D34 1.70177 0.00022 0.00000 0.07527 0.07503 1.77680 D35 -1.72026 0.00059 0.00000 -0.05925 -0.05884 -1.77910 D36 0.44674 -0.00031 0.00000 0.00445 0.00399 0.45073 D37 -0.00952 0.00042 0.00000 -0.00112 -0.00130 -0.01082 D38 2.15812 -0.00033 0.00000 0.08238 0.08159 2.23971 D39 -1.26391 0.00004 0.00000 -0.05215 -0.05227 -1.31619 D40 1.69068 -0.00082 0.00000 0.04831 0.04802 1.73870 D41 1.23442 -0.00009 0.00000 0.04275 0.04273 1.27715 D42 -2.88113 -0.00084 0.00000 0.12625 0.12562 -2.75551 D43 -0.01998 -0.00047 0.00000 -0.00828 -0.00824 -0.02822 D44 -1.69547 -0.00007 0.00000 -0.07779 -0.07752 -1.77299 D45 -2.15172 0.00066 0.00000 -0.08335 -0.08281 -2.23454 D46 0.01591 -0.00009 0.00000 0.00015 0.00008 0.01599 D47 2.87706 0.00028 0.00000 -0.13438 -0.13379 2.74328 Item Value Threshold Converged? Maximum Force 0.018400 0.000450 NO RMS Force 0.002690 0.000300 NO Maximum Displacement 0.103991 0.001800 NO RMS Displacement 0.027601 0.001200 NO Predicted change in Energy= 6.262339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.230193 -1.440768 0.507454 2 1 0 0.061601 -1.026284 1.467028 3 1 0 0.016626 -2.490431 0.406888 4 6 0 -1.174429 -0.855608 -0.287534 5 1 0 -1.682494 -1.430824 -1.060957 6 6 0 -1.345896 0.562666 -0.295208 7 6 0 -0.574879 1.364991 0.494723 8 1 0 -0.575577 2.440670 0.376667 9 1 0 -1.975553 0.991208 -1.074768 10 1 0 -0.186047 1.038509 1.453313 11 6 0 1.386218 0.839929 -0.233945 12 1 0 1.800319 1.458917 0.550953 13 1 0 1.162471 1.377976 -1.146897 14 6 0 1.534790 -0.518110 -0.233415 15 1 0 1.446309 -1.087072 -1.151769 16 1 0 2.096692 -1.024518 0.542056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085229 0.000000 3 H 1.082972 1.808217 0.000000 4 C 1.366016 2.152995 2.138570 0.000000 5 H 2.137566 3.097778 2.482810 1.089581 0.000000 6 C 2.429569 2.758856 3.416257 1.428623 2.161868 7 C 2.826880 2.658699 3.901522 2.429495 3.385784 8 H 3.898968 3.689804 4.966627 3.415441 4.275569 9 H 3.385885 3.831579 4.276201 2.161543 2.439737 10 H 2.653943 2.079636 3.686395 2.755926 3.828644 11 C 2.892064 2.851433 3.657561 3.071585 3.906054 12 H 3.540204 3.168368 4.335858 3.861245 4.804044 13 H 3.552704 3.718196 4.323400 3.344922 3.998820 14 C 2.124935 2.306520 2.569992 2.730696 3.445111 15 H 2.385117 2.962973 2.538272 2.769250 3.148940 16 H 2.364076 2.235436 2.548303 3.378903 4.125164 6 7 8 9 10 6 C 0.000000 7 C 1.364619 0.000000 8 H 2.138155 1.082138 0.000000 9 H 1.089876 2.136563 2.483452 0.000000 10 H 2.151512 1.084747 1.810237 3.097703 0.000000 11 C 2.746830 2.156977 2.604585 3.468627 2.314799 12 H 3.379042 2.377719 2.576645 4.137503 2.221857 13 H 2.771644 2.390286 2.543890 3.162591 2.948700 14 C 3.077377 2.920095 3.685136 3.912598 2.868692 15 H 3.354362 3.578931 4.343858 4.004288 3.737531 16 H 3.882213 3.584590 4.379031 4.822909 3.208952 11 12 13 14 15 11 C 0.000000 12 H 1.081985 0.000000 13 H 1.083069 1.815516 0.000000 14 C 1.366142 2.143449 2.137338 0.000000 15 H 2.135262 3.083285 2.481340 1.083938 0.000000 16 H 2.140821 2.501073 3.081771 1.083300 1.815476 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 0.275752 1.430582 0.507329 2 1 0 -0.042721 1.029008 1.463904 3 1 0 0.071785 2.489080 0.403373 4 6 0 1.204751 0.807661 -0.276845 5 1 0 1.743632 1.361485 -1.045006 6 6 0 1.320029 -0.616295 -0.281713 7 6 0 0.509248 -1.386630 0.500210 8 1 0 0.468670 -2.461621 0.382866 9 1 0 1.940743 -1.070259 -1.054021 10 1 0 0.123154 -1.043981 1.454254 11 6 0 -1.421425 -0.785176 -0.250326 12 1 0 -1.868280 -1.386444 0.530372 13 1 0 -1.209149 -1.332643 -1.160412 14 6 0 -1.516133 0.577678 -0.252310 15 1 0 -1.395140 1.141698 -1.170005 16 1 0 -2.066023 1.106762 0.516604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4046353 3.8261704 2.4322353 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 143.9656218928 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:\Desktop\labs\year_3\Comp_TS\exercise\ex1_TS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.000308 0.005637 0.019762 Ang= 2.36 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) = 0.112486358772 A.U. after 15 cycles NFock= 14 Conv=0.17D-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 -0.007076814 -0.007762139 0.006232149 2 1 -0.000010351 0.000485399 0.000351177 3 1 -0.000142851 -0.000153184 0.000046119 4 6 -0.001607210 0.004962672 -0.002698380 5 1 -0.000313367 0.000115807 0.000089768 6 6 -0.000569637 -0.005197217 -0.002797722 7 6 -0.007879878 0.005326441 0.005771050 8 1 -0.000146973 0.000156356 0.000252973 9 1 -0.000238539 -0.000191853 0.000062044 10 1 0.000119455 -0.000128168 0.000377230 11 6 0.009401300 0.001958144 -0.004325879 12 1 -0.000145114 0.000043289 0.000547768 13 1 -0.001022613 0.000313858 0.000086057 14 6 0.011616531 0.001003444 -0.004877833 15 1 -0.001261044 -0.000659102 0.000236195 16 1 -0.000722894 -0.000273747 0.000647284 ------------------------------------------------------------------- Cartesian Forces: Max 0.011616531 RMS 0.003590347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008433262 RMS 0.001486304 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 --- -0.02783 0.00163 0.00575 0.00818 0.01059 Eigenvalues --- 0.01145 0.01300 0.01487 0.01623 0.01865 Eigenvalues --- 0.02094 0.02191 0.02596 0.02629 0.03081 Eigenvalues --- 0.03366 0.03988 0.04256 0.04617 0.05437 Eigenvalues --- 0.05836 0.06080 0.06555 0.08026 0.09076 Eigenvalues --- 0.10746 0.10976 0.12103 0.21832 0.22703 Eigenvalues --- 0.25077 0.26075 0.26426 0.27092 0.27261 Eigenvalues --- 0.27354 0.27682 0.27914 0.40121 0.61091 Eigenvalues --- 0.62509 0.70093 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D18 D1 1 -0.53408 -0.49575 0.24308 -0.21089 0.19899 D42 D47 D21 A17 D23 1 0.17690 -0.17471 -0.17072 -0.16242 0.12630 RFO step: Lambda0=3.496249352D-03 Lambda=-8.29717395D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02247719 RMS(Int)= 0.00102156 Iteration 2 RMS(Cart)= 0.00074515 RMS(Int)= 0.00059397 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00059397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05079 -0.00017 0.00000 0.00169 0.00241 2.05320 R2 2.04652 0.00011 0.00000 0.00014 0.00014 2.04666 R3 2.58140 0.00396 0.00000 0.03095 0.03097 2.61237 R4 4.01555 0.00843 0.00000 -0.12275 -0.12266 3.89288 R5 4.35869 0.00236 0.00000 0.02456 0.02408 4.38277 R6 2.05901 0.00002 0.00000 -0.00025 -0.00025 2.05876 R7 2.69971 -0.00203 0.00000 -0.04260 -0.04253 2.65717 R8 2.57876 0.00419 0.00000 0.03100 0.03105 2.60981 R9 2.05957 0.00002 0.00000 -0.00039 -0.00039 2.05918 R10 2.04494 0.00013 0.00000 0.00066 0.00066 2.04560 R11 2.04988 0.00014 0.00000 0.00108 0.00214 2.05202 R12 4.07610 0.00686 0.00000 -0.15065 -0.15061 3.92548 R13 4.37434 0.00215 0.00000 0.02606 0.02546 4.39979 R14 4.19870 0.00106 0.00000 0.11045 0.11058 4.30928 R15 2.04465 -0.00008 0.00000 0.00136 0.00129 2.04594 R16 2.04670 0.00029 0.00000 0.00053 0.00053 2.04723 R17 2.58163 0.00435 0.00000 0.03530 0.03523 2.61687 R18 2.04835 0.00025 0.00000 0.00043 0.00043 2.04877 R19 2.04714 0.00022 0.00000 0.00096 0.00096 2.04810 A1 1.97253 -0.00001 0.00000 0.00158 -0.00001 1.97253 A2 2.13748 0.00034 0.00000 -0.01504 -0.01623 2.12125 A3 2.11611 0.00025 0.00000 -0.01247 -0.01288 2.10324 A4 1.77131 0.00019 0.00000 0.00694 0.00693 1.77824 A5 1.75711 0.00066 0.00000 -0.00117 -0.00122 1.75589 A6 2.10514 -0.00007 0.00000 -0.00994 -0.00987 2.09527 A7 2.10756 0.00060 0.00000 -0.00688 -0.00701 2.10055 A8 2.05366 -0.00039 0.00000 0.01661 0.01668 2.07034 A9 2.10920 0.00063 0.00000 -0.00759 -0.00770 2.10150 A10 2.05278 -0.00040 0.00000 0.01668 0.01674 2.06952 A11 2.10515 -0.00009 0.00000 -0.00977 -0.00973 2.09542 A12 2.11873 0.00017 0.00000 -0.01299 -0.01347 2.10525 A13 2.13781 0.00022 0.00000 -0.01348 -0.01554 2.12227 A14 1.74673 0.00081 0.00000 0.00487 0.00476 1.75148 A15 1.97775 -0.00006 0.00000 0.00013 -0.00117 1.97659 A16 1.77798 0.00012 0.00000 -0.00558 -0.00568 1.77230 A17 1.47527 0.00216 0.00000 -0.07933 -0.07887 1.39640 A18 1.53443 -0.00052 0.00000 0.04377 0.04363 1.57806 A19 1.54680 0.00006 0.00000 0.04628 0.04721 1.59401 A20 1.91849 -0.00042 0.00000 -0.00023 -0.00027 1.91822 A21 2.01693 -0.00033 0.00000 0.04814 0.04762 2.06455 A22 1.73033 0.00007 0.00000 -0.00582 -0.00501 1.72532 A23 1.98925 -0.00017 0.00000 0.00018 -0.00227 1.98698 A24 2.12561 0.00063 0.00000 -0.01858 -0.01924 2.10638 A25 2.11370 -0.00017 0.00000 -0.01195 -0.01328 2.10042 A26 1.91924 -0.00081 0.00000 0.00430 0.00422 1.92346 A27 1.57047 0.00003 0.00000 0.03353 0.03422 1.60469 A28 1.54907 -0.00008 0.00000 0.03378 0.03377 1.58283 A29 1.72120 -0.00018 0.00000 0.00121 0.00171 1.72292 A30 2.04522 -0.00047 0.00000 0.03401 0.03366 2.07889 A31 1.26669 -0.00001 0.00000 0.03200 0.03241 1.29910 A32 2.10899 -0.00008 0.00000 -0.01089 -0.01182 2.09716 A33 2.11927 0.00053 0.00000 -0.01643 -0.01702 2.10224 A34 1.98608 -0.00011 0.00000 0.00021 -0.00113 1.98496 D1 -2.78838 -0.00161 0.00000 0.08767 0.08759 -2.70078 D2 0.55381 -0.00242 0.00000 0.08701 0.08686 0.64067 D3 -0.02826 0.00028 0.00000 0.00453 0.00469 -0.02357 D4 -2.96925 -0.00053 0.00000 0.00387 0.00395 -2.96530 D5 1.90163 0.00110 0.00000 0.00699 0.00694 1.90857 D6 -1.03937 0.00030 0.00000 0.00632 0.00620 -1.03317 D7 3.09905 -0.00033 0.00000 -0.00888 -0.00924 3.08981 D8 0.95158 -0.00007 0.00000 -0.01255 -0.01270 0.93889 D9 -1.03461 0.00004 0.00000 -0.01162 -0.01219 -1.04680 D10 0.91330 -0.00093 0.00000 0.00253 0.00264 0.91593 D11 -1.23417 -0.00067 0.00000 -0.00114 -0.00082 -1.23499 D12 3.06282 -0.00056 0.00000 -0.00021 -0.00031 3.06251 D13 -0.00467 0.00002 0.00000 -0.00193 -0.00187 -0.00654 D14 2.94651 0.00082 0.00000 -0.00694 -0.00688 2.93963 D15 -2.95142 -0.00079 0.00000 0.00031 0.00033 -2.95109 D16 -0.00024 0.00001 0.00000 -0.00470 -0.00468 -0.00492 D17 2.95693 0.00080 0.00000 -0.00253 -0.00262 2.95430 D18 -0.53772 0.00195 0.00000 -0.09458 -0.09443 -0.63215 D19 1.02509 0.00000 0.00000 0.00637 0.00665 1.03174 D20 0.01145 0.00001 0.00000 -0.00025 -0.00043 0.01103 D21 2.79999 0.00115 0.00000 -0.09230 -0.09223 2.70776 D22 -1.92038 -0.00079 0.00000 0.00865 0.00885 -1.91154 D23 2.11192 -0.00067 0.00000 0.05468 0.05471 2.16663 D24 -1.35688 0.00043 0.00000 -0.03281 -0.03294 -1.38982 D25 -3.04044 0.00040 0.00000 -0.00800 -0.00805 -3.04849 D26 1.25212 0.00055 0.00000 -0.00398 -0.00471 1.24741 D27 -0.89026 0.00079 0.00000 -0.01022 -0.01054 -0.90081 D28 1.05565 -0.00014 0.00000 0.00627 0.00683 1.06248 D29 -0.93498 0.00001 0.00000 0.01029 0.01017 -0.92481 D30 -3.07736 0.00025 0.00000 0.00406 0.00433 -3.07303 D31 2.15788 0.00019 0.00000 0.00826 0.00918 2.16706 D32 -0.01219 0.00011 0.00000 0.00282 0.00300 -0.00919 D33 -0.47373 0.00039 0.00000 0.00334 0.00444 -0.46929 D34 1.77680 -0.00045 0.00000 0.04286 0.04330 1.82009 D35 -1.77910 0.00051 0.00000 -0.03502 -0.03424 -1.81334 D36 0.45073 -0.00008 0.00000 0.00185 0.00074 0.45146 D37 -0.01082 0.00020 0.00000 0.00238 0.00218 -0.00864 D38 2.23971 -0.00064 0.00000 0.04189 0.04104 2.28075 D39 -1.31619 0.00032 0.00000 -0.03599 -0.03650 -1.35269 D40 1.73870 -0.00053 0.00000 0.04935 0.04870 1.78739 D41 1.27715 -0.00025 0.00000 0.04987 0.05014 1.32729 D42 -2.75551 -0.00109 0.00000 0.08938 0.08900 -2.66651 D43 -0.02822 -0.00013 0.00000 0.01151 0.01147 -0.01676 D44 -1.77299 0.00041 0.00000 -0.04975 -0.04997 -1.82295 D45 -2.23454 0.00069 0.00000 -0.04923 -0.04852 -2.28306 D46 0.01599 -0.00015 0.00000 -0.00972 -0.00966 0.00633 D47 2.74328 0.00081 0.00000 -0.08759 -0.08720 2.65608 Item Value Threshold Converged? Maximum Force 0.008433 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.081929 0.001800 NO RMS Displacement 0.022480 0.001200 NO Predicted change in Energy= 1.515937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203790 -1.430396 0.505834 2 1 0 0.028203 -1.040992 1.493275 3 1 0 0.037630 -2.480597 0.397302 4 6 0 -1.167962 -0.845686 -0.293870 5 1 0 -1.676408 -1.435904 -1.055462 6 6 0 -1.332677 0.550721 -0.302560 7 6 0 -0.538759 1.353190 0.493076 8 1 0 -0.539087 2.428218 0.366234 9 1 0 -1.959937 0.996751 -1.073913 10 1 0 -0.223428 1.038509 1.483369 11 6 0 1.342863 0.849937 -0.228943 12 1 0 1.807929 1.458614 0.536165 13 1 0 1.156330 1.378664 -1.155925 14 6 0 1.495966 -0.526358 -0.227135 15 1 0 1.435674 -1.082325 -1.155939 16 1 0 2.097412 -1.011095 0.533081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086506 0.000000 3 H 1.083044 1.809340 0.000000 4 C 1.382404 2.159362 2.145718 0.000000 5 H 2.146225 3.091556 2.477869 1.089448 0.000000 6 C 2.419239 2.758726 3.399476 1.406115 2.152137 7 C 2.803698 2.655928 3.878057 2.418726 3.386925 8 H 3.875670 3.691539 4.942675 3.398481 4.271552 9 H 3.386842 3.833478 4.271615 2.151805 2.449191 10 H 2.655457 2.094694 3.692128 2.756975 3.831388 11 C 2.851658 2.875757 3.631567 3.030445 3.876107 12 H 3.520556 3.214267 4.320952 3.854178 4.801262 13 H 3.535843 3.761072 4.307888 3.330646 3.994532 14 C 2.060024 2.319264 2.517086 2.683829 3.402552 15 H 2.360188 3.000170 2.514409 2.752832 3.133716 16 H 2.339249 2.281335 2.533886 3.372518 4.116509 6 7 8 9 10 6 C 0.000000 7 C 1.381050 0.000000 8 H 2.145243 1.082485 0.000000 9 H 1.089671 2.145285 2.478293 0.000000 10 H 2.158219 1.085881 1.810779 3.091423 0.000000 11 C 2.693226 2.077276 2.527240 3.412333 2.328270 12 H 3.375076 2.349450 2.545092 4.123407 2.280372 13 H 2.758419 2.364990 2.508579 3.140653 2.997550 14 C 3.027707 2.862082 3.636351 3.870421 2.886339 15 H 3.325487 3.542509 4.305880 3.982394 3.770478 16 H 3.860450 3.541305 4.336800 4.803744 3.238862 11 12 13 14 15 11 C 0.000000 12 H 1.082665 0.000000 13 H 1.083347 1.814977 0.000000 14 C 1.384785 2.149432 2.146418 0.000000 15 H 2.145127 3.075412 2.476792 1.084164 0.000000 16 H 2.147898 2.486618 3.073975 1.083806 1.815422 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 0.308896 1.409235 0.506130 2 1 0 0.027144 1.043822 1.489789 3 1 0 0.158945 2.475717 0.391601 4 6 0 1.234524 0.742836 -0.275001 5 1 0 1.804579 1.285725 -1.028132 6 6 0 1.280953 -0.662508 -0.278536 7 6 0 0.407968 -1.392711 0.503769 8 1 0 0.319866 -2.464321 0.378617 9 1 0 1.882116 -1.162220 -1.037663 10 1 0 0.102549 -1.049513 1.487676 11 6 0 -1.411183 -0.734781 -0.253128 12 1 0 -1.939641 -1.299711 0.504335 13 1 0 -1.253281 -1.280204 -1.175746 14 6 0 -1.447617 0.649521 -0.256233 15 1 0 -1.323927 1.195564 -1.184645 16 1 0 -2.019595 1.185591 0.492168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4349064 3.9455066 2.4933243 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 144.4771989229 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:\Desktop\labs\year_3\Comp_TS\exercise\ex1_TS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.000786 0.003854 0.022175 Ang= 2.58 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) = 0.111754255171 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.017461680 0.000466349 0.001524285 2 1 -0.001318848 -0.000332057 0.000857597 3 1 -0.000417272 -0.000403488 0.000318542 4 6 -0.007996557 0.011076969 -0.006765941 5 1 -0.000757926 -0.000147644 0.000540340 6 6 -0.005457482 -0.012941589 -0.006914705 7 6 0.017679212 0.003797279 0.001387843 8 1 -0.000695754 0.000420837 0.000565191 9 1 -0.000836851 -0.000038103 0.000587230 10 1 -0.001210196 0.000139213 0.000896608 11 6 -0.013005794 0.015099061 0.004437686 12 1 0.001650241 0.000107286 -0.000009662 13 1 0.000863802 0.000101467 -0.000911800 14 6 -0.008129291 -0.017685055 0.004384675 15 1 0.000788176 0.000091671 -0.000761711 16 1 0.001382859 0.000247804 -0.000136179 ------------------------------------------------------------------- Cartesian Forces: Max 0.017685055 RMS 0.006364786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013068613 RMS 0.002541214 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 --- -0.08048 0.00173 0.00693 0.00823 0.01083 Eigenvalues --- 0.01214 0.01349 0.01496 0.01643 0.01870 Eigenvalues --- 0.02093 0.02195 0.02593 0.02778 0.03102 Eigenvalues --- 0.03361 0.03997 0.04249 0.04770 0.05425 Eigenvalues --- 0.05820 0.06212 0.06518 0.07991 0.09094 Eigenvalues --- 0.10737 0.10975 0.12092 0.21744 0.22637 Eigenvalues --- 0.25037 0.26074 0.26420 0.27083 0.27255 Eigenvalues --- 0.27340 0.27680 0.27910 0.39528 0.61077 Eigenvalues --- 0.62471 0.68803 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.54572 -0.51398 0.22287 0.20217 -0.19345 A17 D21 D42 D47 R7 1 -0.17519 -0.17386 0.15035 -0.14402 -0.13723 RFO step: Lambda0=3.455952985D-03 Lambda=-9.70038549D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01486027 RMS(Int)= 0.00030343 Iteration 2 RMS(Cart)= 0.00024381 RMS(Int)= 0.00016932 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05320 0.00079 0.00000 -0.00139 -0.00123 2.05196 R2 2.04666 0.00027 0.00000 -0.00174 -0.00174 2.04492 R3 2.61237 0.01122 0.00000 -0.00521 -0.00523 2.60714 R4 3.89288 -0.00844 0.00000 0.09915 0.09920 3.99208 R5 4.38277 -0.00112 0.00000 0.02261 0.02246 4.40524 R6 2.05876 0.00006 0.00000 0.00061 0.00061 2.05937 R7 2.65717 -0.00631 0.00000 0.00918 0.00921 2.66638 R8 2.60981 0.01153 0.00000 -0.00451 -0.00446 2.60534 R9 2.05918 0.00005 0.00000 0.00046 0.00046 2.05964 R10 2.04560 0.00035 0.00000 -0.00127 -0.00127 2.04433 R11 2.05202 0.00056 0.00000 -0.00110 -0.00088 2.05114 R12 3.92548 -0.00773 0.00000 0.09135 0.09137 4.01685 R13 4.39979 -0.00189 0.00000 0.01350 0.01345 4.41324 R14 4.30928 -0.00019 0.00000 -0.01027 -0.01032 4.29896 R15 2.04594 0.00122 0.00000 0.00018 0.00016 2.04610 R16 2.04723 0.00068 0.00000 -0.00034 -0.00034 2.04689 R17 2.61687 0.01307 0.00000 -0.00686 -0.00688 2.60998 R18 2.04877 0.00056 0.00000 -0.00095 -0.00095 2.04782 R19 2.04810 0.00056 0.00000 -0.00113 -0.00113 2.04696 A1 1.97253 0.00001 0.00000 0.00670 0.00630 1.97882 A2 2.12125 -0.00110 0.00000 0.00350 0.00304 2.12429 A3 2.10324 0.00006 0.00000 0.00734 0.00727 2.11050 A4 1.77824 0.00034 0.00000 0.00574 0.00572 1.78396 A5 1.75589 -0.00110 0.00000 -0.01125 -0.01128 1.74461 A6 2.09527 -0.00009 0.00000 0.00110 0.00108 2.09635 A7 2.10055 0.00050 0.00000 0.00831 0.00817 2.10873 A8 2.07034 -0.00035 0.00000 -0.00592 -0.00594 2.06440 A9 2.10150 0.00032 0.00000 0.00770 0.00763 2.10914 A10 2.06952 -0.00026 0.00000 -0.00545 -0.00550 2.06402 A11 2.09542 -0.00001 0.00000 0.00111 0.00106 2.09648 A12 2.10525 0.00026 0.00000 0.00682 0.00677 2.11202 A13 2.12227 -0.00067 0.00000 0.00468 0.00413 2.12640 A14 1.75148 -0.00114 0.00000 -0.01061 -0.01065 1.74084 A15 1.97659 -0.00028 0.00000 0.00268 0.00257 1.97916 A16 1.77230 0.00033 0.00000 0.01253 0.01250 1.78480 A17 1.39640 -0.00239 0.00000 0.03252 0.03266 1.42906 A18 1.57806 0.00088 0.00000 -0.01484 -0.01485 1.56321 A19 1.59401 0.00017 0.00000 -0.02774 -0.02756 1.56645 A20 1.91822 -0.00011 0.00000 -0.00033 -0.00034 1.91788 A21 2.06455 0.00060 0.00000 -0.02851 -0.02867 2.03588 A22 1.72532 -0.00045 0.00000 -0.00138 -0.00114 1.72418 A23 1.98698 0.00028 0.00000 0.00686 0.00630 1.99328 A24 2.10638 -0.00066 0.00000 0.00464 0.00453 2.11090 A25 2.10042 0.00001 0.00000 0.00735 0.00701 2.10744 A26 1.92346 -0.00003 0.00000 -0.00459 -0.00462 1.91884 A27 1.60469 0.00014 0.00000 -0.03137 -0.03114 1.57355 A28 1.58283 0.00056 0.00000 -0.01626 -0.01617 1.56666 A29 1.72292 -0.00054 0.00000 -0.00296 -0.00271 1.72020 A30 2.07889 0.00057 0.00000 -0.03355 -0.03365 2.04524 A31 1.29910 0.00056 0.00000 -0.01291 -0.01292 1.28618 A32 2.09716 0.00001 0.00000 0.00918 0.00864 2.10580 A33 2.10224 -0.00044 0.00000 0.00751 0.00719 2.10944 A34 1.98496 0.00014 0.00000 0.00744 0.00678 1.99173 D1 -2.70078 0.00237 0.00000 -0.03830 -0.03825 -2.73903 D2 0.64067 0.00207 0.00000 -0.05792 -0.05795 0.58272 D3 -0.02357 -0.00026 0.00000 0.00802 0.00807 -0.01549 D4 -2.96530 -0.00056 0.00000 -0.01160 -0.01163 -2.97693 D5 1.90857 -0.00058 0.00000 0.01033 0.01026 1.91882 D6 -1.03317 -0.00088 0.00000 -0.00929 -0.00945 -1.04261 D7 3.08981 0.00006 0.00000 0.00143 0.00137 3.09118 D8 0.93889 0.00000 0.00000 0.00711 0.00706 0.94595 D9 -1.04680 -0.00017 0.00000 0.00123 0.00102 -1.04578 D10 0.91593 0.00030 0.00000 -0.00436 -0.00429 0.91165 D11 -1.23499 0.00023 0.00000 0.00132 0.00140 -1.23359 D12 3.06251 0.00006 0.00000 -0.00456 -0.00464 3.05787 D13 -0.00654 0.00007 0.00000 0.00435 0.00437 -0.00218 D14 2.93963 0.00037 0.00000 0.02385 0.02386 2.96350 D15 -2.95109 -0.00024 0.00000 -0.01575 -0.01574 -2.96683 D16 -0.00492 0.00005 0.00000 0.00374 0.00376 -0.00116 D17 2.95430 0.00033 0.00000 0.01625 0.01630 2.97060 D18 -0.63215 -0.00158 0.00000 0.05474 0.05477 -0.57738 D19 1.03174 0.00061 0.00000 0.00539 0.00556 1.03730 D20 0.01103 0.00006 0.00000 -0.00281 -0.00285 0.00818 D21 2.70776 -0.00185 0.00000 0.03567 0.03563 2.74338 D22 -1.91154 0.00034 0.00000 -0.01368 -0.01359 -1.92512 D23 2.16663 0.00064 0.00000 -0.03501 -0.03495 2.13168 D24 -1.38982 -0.00100 0.00000 0.00181 0.00181 -1.38801 D25 -3.04849 0.00019 0.00000 0.00028 0.00021 -3.04828 D26 1.24741 -0.00011 0.00000 -0.00566 -0.00583 1.24158 D27 -0.90081 -0.00017 0.00000 -0.00122 -0.00135 -0.90215 D28 1.06248 0.00022 0.00000 -0.00768 -0.00761 1.05487 D29 -0.92481 -0.00008 0.00000 -0.01362 -0.01365 -0.93846 D30 -3.07303 -0.00015 0.00000 -0.00918 -0.00917 -3.08219 D31 2.16706 0.00019 0.00000 -0.00873 -0.00837 2.15868 D32 -0.00919 -0.00007 0.00000 0.00384 0.00385 -0.00534 D33 -0.46929 -0.00021 0.00000 0.00728 0.00743 -0.46187 D34 1.82009 0.00009 0.00000 -0.03443 -0.03444 1.78566 D35 -1.81334 -0.00053 0.00000 0.02378 0.02390 -1.78944 D36 0.45146 0.00019 0.00000 0.00077 0.00059 0.45205 D37 -0.00864 0.00005 0.00000 0.00422 0.00417 -0.00447 D38 2.28075 0.00035 0.00000 -0.03750 -0.03769 2.24306 D39 -1.35269 -0.00028 0.00000 0.02071 0.02065 -1.33204 D40 1.78739 0.00064 0.00000 -0.01286 -0.01294 1.77445 D41 1.32729 0.00051 0.00000 -0.00942 -0.00936 1.31793 D42 -2.66651 0.00080 0.00000 -0.05113 -0.05122 -2.71773 D43 -0.01676 0.00018 0.00000 0.00708 0.00711 -0.00964 D44 -1.82295 -0.00022 0.00000 0.03547 0.03545 -1.78751 D45 -2.28306 -0.00036 0.00000 0.03891 0.03903 -2.24403 D46 0.00633 -0.00006 0.00000 -0.00280 -0.00284 0.00349 D47 2.65608 -0.00069 0.00000 0.05541 0.05550 2.71158 Item Value Threshold Converged? Maximum Force 0.013069 0.000450 NO RMS Force 0.002541 0.000300 NO Maximum Displacement 0.058733 0.001800 NO RMS Displacement 0.014861 0.001200 NO Predicted change in Energy= 1.309310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222072 -1.443302 0.510648 2 1 0 0.035842 -1.035358 1.483345 3 1 0 0.012905 -2.494800 0.409997 4 6 0 -1.168038 -0.847674 -0.297917 5 1 0 -1.681094 -1.432280 -1.061205 6 6 0 -1.334175 0.553482 -0.304914 7 6 0 -0.557218 1.361445 0.497778 8 1 0 -0.569142 2.437171 0.383801 9 1 0 -1.968098 0.994135 -1.074248 10 1 0 -0.209237 1.035135 1.472742 11 6 0 1.370964 0.850996 -0.236961 12 1 0 1.818437 1.464413 0.534941 13 1 0 1.155733 1.381297 -1.156587 14 6 0 1.527046 -0.521296 -0.233139 15 1 0 1.439808 -1.089837 -1.151543 16 1 0 2.108296 -1.012276 0.537850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085853 0.000000 3 H 1.082124 1.811787 0.000000 4 C 1.379639 2.158111 2.146810 0.000000 5 H 2.144666 3.095182 2.482543 1.089771 0.000000 6 C 2.426739 2.756669 3.408481 1.410988 2.153040 7 C 2.824729 2.658520 3.899150 2.426198 3.390933 8 H 3.898027 3.692352 4.966266 3.407876 4.277514 9 H 3.391401 3.830913 4.277852 2.152915 2.443365 10 H 2.658653 2.084974 3.693130 2.756719 3.830847 11 C 2.891450 2.881030 3.668409 3.055442 3.899716 12 H 3.552333 3.213405 4.353265 3.867613 4.815105 13 H 3.557581 3.750149 4.334094 3.332497 3.996611 14 C 2.112517 2.331152 2.569234 2.715547 3.436241 15 H 2.376901 2.986088 2.539365 2.754665 3.140933 16 H 2.370050 2.278061 2.569997 3.385257 4.134351 6 7 8 9 10 6 C 0.000000 7 C 1.378688 0.000000 8 H 2.146599 1.081813 0.000000 9 H 1.089912 2.144006 2.483009 0.000000 10 H 2.158132 1.085415 1.811361 3.095550 0.000000 11 C 2.722298 2.125626 2.581726 3.445413 2.335386 12 H 3.387346 2.378176 2.582564 4.141074 2.274910 13 H 2.758671 2.381495 2.542216 3.148808 2.982674 14 C 3.057267 2.902259 3.677927 3.901285 2.889149 15 H 3.333505 3.566112 4.339695 3.995339 3.757888 16 H 3.874591 3.569471 4.369335 4.820947 3.230615 11 12 13 14 15 11 C 0.000000 12 H 1.082749 0.000000 13 H 1.083169 1.818612 0.000000 14 C 1.381144 2.148928 2.147205 0.000000 15 H 2.146633 3.084118 2.487414 1.083659 0.000000 16 H 2.148434 2.493594 3.083453 1.083207 1.818500 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 0.332290 1.420825 0.510678 2 1 0 0.028713 1.038958 1.480778 3 1 0 0.187590 2.487997 0.404853 4 6 0 1.235219 0.745509 -0.284349 5 1 0 1.805162 1.282688 -1.042112 6 6 0 1.283387 -0.664656 -0.286345 7 6 0 0.431267 -1.402168 0.507852 8 1 0 0.354422 -2.475459 0.396227 9 1 0 1.887889 -1.159272 -1.046502 10 1 0 0.099472 -1.044813 1.477560 11 6 0 -1.437817 -0.734225 -0.252846 12 1 0 -1.944937 -1.305582 0.514438 13 1 0 -1.256099 -1.283556 -1.168526 14 6 0 -1.478344 0.646325 -0.253836 15 1 0 -1.332056 1.202696 -1.172187 16 1 0 -2.026165 1.186682 0.508556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3942227 3.8600770 2.4510299 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 143.9993220099 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:\Desktop\labs\year_3\Comp_TS\exercise\ex1_TS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000045 -0.003135 -0.000226 Ang= 0.36 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) = 0.112858216318 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 -0.001351769 -0.000019440 0.000267392 2 1 0.000128306 -0.000025958 -0.000152358 3 1 0.000162140 0.000140471 -0.000056022 4 6 0.000375931 -0.001366833 0.000345171 5 1 0.000092899 -0.000011303 -0.000075833 6 6 -0.000041525 0.001224704 0.000149749 7 6 -0.000813417 -0.000134638 0.000269294 8 1 0.000141807 -0.000055853 -0.000034532 9 1 0.000085275 0.000025195 -0.000074524 10 1 0.000136003 0.000001023 -0.000109258 11 6 0.000942722 -0.000676307 -0.000334012 12 1 -0.000276389 -0.000031759 0.000022262 13 1 -0.000198052 -0.000042177 0.000098133 14 6 0.001147731 0.000955714 -0.000496452 15 1 -0.000177907 0.000037928 0.000128471 16 1 -0.000353755 -0.000020766 0.000052519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366833 RMS 0.000472533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958107 RMS 0.000177349 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 --- -0.09070 0.00164 0.00648 0.00826 0.01054 Eigenvalues --- 0.01204 0.01330 0.01496 0.01625 0.01859 Eigenvalues --- 0.02095 0.02226 0.02598 0.02775 0.03100 Eigenvalues --- 0.03379 0.04002 0.04257 0.04803 0.05433 Eigenvalues --- 0.05831 0.06233 0.06544 0.08019 0.09165 Eigenvalues --- 0.10742 0.10982 0.12103 0.21793 0.22674 Eigenvalues --- 0.25054 0.26075 0.26423 0.27088 0.27258 Eigenvalues --- 0.27343 0.27681 0.27910 0.39610 0.61084 Eigenvalues --- 0.62480 0.68847 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.55038 -0.50911 0.22226 0.20176 -0.19075 A17 D21 D42 D47 R7 1 -0.17291 -0.17051 0.15159 -0.14741 -0.14430 RFO step: Lambda0=1.718286309D-05 Lambda=-1.27861155D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00349933 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05196 -0.00011 0.00000 -0.00031 -0.00031 2.05165 R2 2.04492 -0.00010 0.00000 -0.00024 -0.00024 2.04468 R3 2.60714 -0.00059 0.00000 0.00063 0.00063 2.60777 R4 3.99208 0.00071 0.00000 -0.00111 -0.00111 3.99097 R5 4.40524 0.00006 0.00000 0.00177 0.00176 4.40700 R6 2.05937 0.00002 0.00000 -0.00031 -0.00031 2.05906 R7 2.66638 0.00096 0.00000 0.00061 0.00061 2.66699 R8 2.60534 -0.00030 0.00000 0.00145 0.00146 2.60680 R9 2.05964 0.00001 0.00000 -0.00043 -0.00043 2.05921 R10 2.04433 -0.00005 0.00000 -0.00002 -0.00002 2.04431 R11 2.05114 -0.00006 0.00000 0.00023 0.00024 2.05138 R12 4.01685 0.00047 0.00000 -0.01450 -0.01450 4.00235 R13 4.41324 0.00012 0.00000 -0.00062 -0.00062 4.41262 R14 4.29896 -0.00007 0.00000 0.00194 0.00195 4.30090 R15 2.04610 -0.00015 0.00000 -0.00016 -0.00016 2.04594 R16 2.04689 -0.00006 0.00000 0.00008 0.00008 2.04698 R17 2.60998 -0.00065 0.00000 0.00102 0.00101 2.61100 R18 2.04782 -0.00011 0.00000 -0.00036 -0.00036 2.04746 R19 2.04696 -0.00014 0.00000 -0.00054 -0.00054 2.04643 A1 1.97882 -0.00001 0.00000 -0.00036 -0.00036 1.97847 A2 2.12429 0.00015 0.00000 0.00034 0.00034 2.12463 A3 2.11050 -0.00003 0.00000 0.00034 0.00034 2.11085 A4 1.78396 -0.00014 0.00000 -0.00313 -0.00313 1.78084 A5 1.74461 0.00014 0.00000 0.00071 0.00071 1.74532 A6 2.09635 0.00004 0.00000 0.00065 0.00065 2.09701 A7 2.10873 -0.00015 0.00000 -0.00220 -0.00220 2.10652 A8 2.06440 0.00010 0.00000 0.00117 0.00117 2.06557 A9 2.10914 -0.00013 0.00000 -0.00238 -0.00237 2.10676 A10 2.06402 0.00009 0.00000 0.00134 0.00134 2.06536 A11 2.09648 0.00004 0.00000 0.00059 0.00059 2.09707 A12 2.11202 -0.00002 0.00000 -0.00019 -0.00019 2.11184 A13 2.12640 0.00005 0.00000 -0.00124 -0.00124 2.12516 A14 1.74084 0.00012 0.00000 0.00193 0.00192 1.74276 A15 1.97916 0.00002 0.00000 -0.00004 -0.00004 1.97912 A16 1.78480 -0.00010 0.00000 -0.00458 -0.00458 1.78021 A17 1.42906 0.00012 0.00000 -0.00868 -0.00867 1.42039 A18 1.56321 -0.00010 0.00000 -0.00113 -0.00113 1.56208 A19 1.56645 -0.00004 0.00000 0.00504 0.00505 1.57150 A20 1.91788 0.00003 0.00000 -0.00053 -0.00053 1.91735 A21 2.03588 -0.00007 0.00000 0.00605 0.00604 2.04192 A22 1.72418 0.00003 0.00000 -0.00353 -0.00352 1.72066 A23 1.99328 0.00000 0.00000 0.00004 0.00003 1.99331 A24 2.11090 0.00001 0.00000 -0.00001 -0.00001 2.11089 A25 2.10744 0.00004 0.00000 -0.00130 -0.00131 2.10613 A26 1.91884 0.00000 0.00000 -0.00057 -0.00058 1.91826 A27 1.57355 -0.00005 0.00000 -0.00039 -0.00038 1.57317 A28 1.56666 -0.00010 0.00000 -0.00154 -0.00153 1.56513 A29 1.72020 0.00002 0.00000 0.00094 0.00094 1.72114 A30 2.04524 -0.00009 0.00000 -0.00091 -0.00090 2.04434 A31 1.28618 -0.00009 0.00000 -0.00269 -0.00269 1.28350 A32 2.10580 0.00005 0.00000 -0.00047 -0.00048 2.10532 A33 2.10944 0.00000 0.00000 0.00038 0.00038 2.10982 A34 1.99173 0.00001 0.00000 0.00120 0.00120 1.99294 D1 -2.73903 -0.00022 0.00000 0.00106 0.00106 -2.73797 D2 0.58272 -0.00015 0.00000 0.00343 0.00343 0.58615 D3 -0.01549 0.00009 0.00000 0.00192 0.00192 -0.01357 D4 -2.97693 0.00017 0.00000 0.00429 0.00428 -2.97264 D5 1.91882 0.00000 0.00000 -0.00131 -0.00131 1.91751 D6 -1.04261 0.00007 0.00000 0.00106 0.00106 -1.04155 D7 3.09118 0.00007 0.00000 -0.00307 -0.00307 3.08811 D8 0.94595 0.00004 0.00000 -0.00225 -0.00225 0.94370 D9 -1.04578 0.00003 0.00000 -0.00345 -0.00345 -1.04923 D10 0.91165 0.00011 0.00000 -0.00258 -0.00258 0.90906 D11 -1.23359 0.00008 0.00000 -0.00175 -0.00176 -1.23535 D12 3.05787 0.00007 0.00000 -0.00296 -0.00296 3.05491 D13 -0.00218 -0.00002 0.00000 0.00099 0.00099 -0.00118 D14 2.96350 -0.00007 0.00000 -0.00180 -0.00179 2.96170 D15 -2.96683 0.00006 0.00000 0.00336 0.00336 -2.96347 D16 -0.00116 0.00002 0.00000 0.00057 0.00058 -0.00058 D17 2.97060 -0.00005 0.00000 -0.00143 -0.00143 2.96917 D18 -0.57738 0.00008 0.00000 -0.00578 -0.00578 -0.58316 D19 1.03730 0.00000 0.00000 0.00295 0.00295 1.04025 D20 0.00818 -0.00001 0.00000 0.00134 0.00134 0.00951 D21 2.74338 0.00013 0.00000 -0.00302 -0.00301 2.74037 D22 -1.92512 0.00004 0.00000 0.00571 0.00572 -1.91941 D23 2.13168 0.00002 0.00000 0.00855 0.00854 2.14022 D24 -1.38801 0.00014 0.00000 0.00449 0.00449 -1.38352 D25 -3.04828 -0.00004 0.00000 -0.00633 -0.00634 -3.05462 D26 1.24158 -0.00004 0.00000 -0.00633 -0.00633 1.23525 D27 -0.90215 -0.00007 0.00000 -0.00695 -0.00695 -0.90911 D28 1.05487 -0.00002 0.00000 -0.00522 -0.00522 1.04965 D29 -0.93846 -0.00002 0.00000 -0.00522 -0.00521 -0.94367 D30 -3.08219 -0.00005 0.00000 -0.00583 -0.00584 -3.08803 D31 2.15868 -0.00004 0.00000 -0.00670 -0.00668 2.15200 D32 -0.00534 0.00002 0.00000 0.00540 0.00540 0.00006 D33 -0.46187 0.00006 0.00000 0.00497 0.00498 -0.45689 D34 1.78566 -0.00001 0.00000 0.00427 0.00428 1.78994 D35 -1.78944 0.00014 0.00000 0.00756 0.00756 -1.78187 D36 0.45205 -0.00002 0.00000 0.00418 0.00417 0.45622 D37 -0.00447 0.00002 0.00000 0.00375 0.00374 -0.00073 D38 2.24306 -0.00005 0.00000 0.00305 0.00304 2.24610 D39 -1.33204 0.00011 0.00000 0.00633 0.00632 -1.32572 D40 1.77445 -0.00009 0.00000 0.00360 0.00359 1.77805 D41 1.31793 -0.00005 0.00000 0.00317 0.00317 1.32110 D42 -2.71773 -0.00012 0.00000 0.00247 0.00247 -2.71527 D43 -0.00964 0.00004 0.00000 0.00575 0.00575 -0.00389 D44 -1.78751 0.00004 0.00000 0.00003 0.00003 -1.78748 D45 -2.24403 0.00007 0.00000 -0.00039 -0.00039 -2.24443 D46 0.00349 0.00000 0.00000 -0.00110 -0.00109 0.00240 D47 2.71158 0.00016 0.00000 0.00219 0.00219 2.71377 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.015725 0.001800 NO RMS Displacement 0.003499 0.001200 NO Predicted change in Energy= 2.192721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222646 -1.442664 0.510568 2 1 0 0.033243 -1.035763 1.484053 3 1 0 0.015798 -2.493119 0.408539 4 6 0 -1.169254 -0.848081 -0.298586 5 1 0 -1.680925 -1.432461 -1.062746 6 6 0 -1.333750 0.553598 -0.304816 7 6 0 -0.552748 1.358119 0.498732 8 1 0 -0.560821 2.433988 0.385886 9 1 0 -1.965669 0.996790 -1.074020 10 1 0 -0.209219 1.029649 1.474692 11 6 0 1.367151 0.852434 -0.238825 12 1 0 1.814669 1.468625 0.530719 13 1 0 1.152569 1.379160 -1.160706 14 6 0 1.526044 -0.520062 -0.231818 15 1 0 1.440568 -1.090291 -1.149118 16 1 0 2.104947 -1.008670 0.542037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085688 0.000000 3 H 1.081999 1.811331 0.000000 4 C 1.379973 2.158477 2.147214 0.000000 5 H 2.145227 3.095468 2.483656 1.089609 0.000000 6 C 2.425792 2.755864 3.407733 1.411312 2.153931 7 C 2.820194 2.654226 3.894023 2.425513 3.390919 8 H 3.893371 3.687555 4.960785 3.407443 4.278153 9 H 3.391163 3.830230 4.278278 2.153862 2.445908 10 H 2.653685 2.079616 3.687439 2.755367 3.829685 11 C 2.890764 2.883211 3.665782 3.054287 3.897480 12 H 3.553401 3.217807 4.352732 3.867643 4.814001 13 H 3.556271 3.752265 4.330049 3.330873 3.992931 14 C 2.111930 2.332084 2.565903 2.716006 3.436214 15 H 2.375922 2.986156 2.534599 2.755583 3.141378 16 H 2.367917 2.275980 2.566312 3.384203 4.133734 6 7 8 9 10 6 C 0.000000 7 C 1.379459 0.000000 8 H 2.147174 1.081801 0.000000 9 H 1.089686 2.144867 2.484041 0.000000 10 H 2.158203 1.085543 1.811434 3.095501 0.000000 11 C 2.718183 2.117951 2.570730 3.438906 2.335056 12 H 3.383479 2.370210 2.568240 4.133856 2.275941 13 H 2.756063 2.379555 2.537778 3.142791 2.986963 14 C 3.055568 2.895279 3.669193 3.899000 2.885293 15 H 3.333475 3.561380 4.333860 3.995497 3.755039 16 H 3.870721 3.559060 4.356903 4.816994 3.221793 11 12 13 14 15 11 C 0.000000 12 H 1.082664 0.000000 13 H 1.083213 1.818598 0.000000 14 C 1.381680 2.149335 2.146942 0.000000 15 H 2.146673 3.083805 2.486215 1.083470 0.000000 16 H 2.148906 2.494269 3.083519 1.082922 1.818810 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 0.357740 1.414275 0.509881 2 1 0 0.049228 1.039302 1.480929 3 1 0 0.228585 2.483103 0.401953 4 6 0 1.249470 0.723459 -0.285051 5 1 0 1.827732 1.249845 -1.043851 6 6 0 1.270791 -0.687692 -0.285441 7 6 0 0.401739 -1.405575 0.509732 8 1 0 0.301941 -2.477140 0.399804 9 1 0 1.864348 -1.195789 -1.045010 10 1 0 0.080719 -1.040075 1.480174 11 6 0 -1.447123 -0.710463 -0.254629 12 1 0 -1.964870 -1.274989 0.510492 13 1 0 -1.275214 -1.259886 -1.172198 14 6 0 -1.465845 0.671089 -0.253311 15 1 0 -1.310987 1.226071 -1.170874 16 1 0 -2.002111 1.219003 0.511496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993837 3.8655809 2.4556508 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 144.0457912300 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:\Desktop\labs\year_3\Comp_TS\exercise\ex1_TS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000367 0.000260 0.008907 Ang= 1.02 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) = 0.112860988662 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 -0.000213579 -0.000031643 0.000016806 2 1 0.000023923 -0.000002907 -0.000036537 3 1 -0.000001989 0.000013231 -0.000004669 4 6 0.000070922 0.000070791 0.000071541 5 1 0.000009387 0.000003183 -0.000005422 6 6 -0.000045169 -0.000174192 -0.000066335 7 6 0.000109325 0.000036143 0.000007884 8 1 -0.000062000 0.000026130 0.000033169 9 1 0.000006962 -0.000006156 -0.000006406 10 1 0.000047662 0.000031039 -0.000030626 11 6 -0.000056888 -0.000013067 0.000064879 12 1 0.000045382 -0.000011297 0.000011330 13 1 -0.000037096 0.000004066 -0.000005432 14 6 0.000137488 0.000041620 -0.000071315 15 1 0.000001150 0.000009554 0.000020511 16 1 -0.000035480 0.000003505 0.000000621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213579 RMS 0.000058308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103433 RMS 0.000025008 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 --- -0.08945 0.00096 0.00580 0.00813 0.00927 Eigenvalues --- 0.01239 0.01322 0.01506 0.01622 0.01869 Eigenvalues --- 0.02086 0.02272 0.02607 0.02761 0.03112 Eigenvalues --- 0.03352 0.04013 0.04257 0.04815 0.05432 Eigenvalues --- 0.05829 0.06238 0.06532 0.08020 0.09199 Eigenvalues --- 0.10742 0.10981 0.12105 0.21787 0.22670 Eigenvalues --- 0.25057 0.26075 0.26426 0.27088 0.27259 Eigenvalues --- 0.27342 0.27682 0.27911 0.39813 0.61117 Eigenvalues --- 0.62480 0.68876 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.55029 -0.50953 0.22129 0.19975 -0.18961 D21 A17 D42 D47 R7 1 -0.16906 -0.16859 0.15276 -0.14883 -0.14517 RFO step: Lambda0=3.606447518D-08 Lambda=-1.50508686D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00190788 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05165 -0.00002 0.00000 -0.00026 -0.00025 2.05140 R2 2.04468 -0.00001 0.00000 -0.00011 -0.00011 2.04457 R3 2.60777 -0.00010 0.00000 -0.00026 -0.00026 2.60752 R4 3.99097 0.00010 0.00000 0.00475 0.00475 3.99572 R5 4.40700 0.00000 0.00000 0.00058 0.00058 4.40758 R6 2.05906 0.00000 0.00000 0.00012 0.00012 2.05918 R7 2.66699 -0.00010 0.00000 -0.00048 -0.00048 2.66651 R8 2.60680 0.00010 0.00000 0.00049 0.00049 2.60729 R9 2.05921 0.00000 0.00000 -0.00002 -0.00002 2.05919 R10 2.04431 0.00002 0.00000 0.00021 0.00021 2.04452 R11 2.05138 -0.00001 0.00000 -0.00001 -0.00001 2.05136 R12 4.00235 -0.00002 0.00000 -0.00561 -0.00561 3.99674 R13 4.41262 -0.00002 0.00000 -0.00408 -0.00408 4.40853 R14 4.30090 -0.00001 0.00000 0.00066 0.00066 4.30157 R15 2.04594 0.00003 0.00000 0.00019 0.00019 2.04613 R16 2.04698 0.00001 0.00000 0.00018 0.00018 2.04716 R17 2.61100 0.00000 0.00000 0.00013 0.00013 2.61112 R18 2.04746 -0.00002 0.00000 -0.00025 -0.00025 2.04721 R19 2.04643 -0.00002 0.00000 -0.00022 -0.00022 2.04621 A1 1.97847 -0.00001 0.00000 0.00021 0.00021 1.97868 A2 2.12463 0.00003 0.00000 0.00051 0.00051 2.12514 A3 2.11085 -0.00001 0.00000 0.00009 0.00009 2.11094 A4 1.78084 0.00001 0.00000 0.00056 0.00057 1.78140 A5 1.74532 0.00000 0.00000 -0.00074 -0.00074 1.74458 A6 2.09701 -0.00002 0.00000 -0.00026 -0.00026 2.09675 A7 2.10652 0.00003 0.00000 0.00044 0.00044 2.10696 A8 2.06557 -0.00002 0.00000 -0.00012 -0.00012 2.06545 A9 2.10676 0.00000 0.00000 0.00002 0.00002 2.10679 A10 2.06536 0.00000 0.00000 0.00014 0.00014 2.06549 A11 2.09707 0.00000 0.00000 -0.00021 -0.00021 2.09686 A12 2.11184 0.00000 0.00000 -0.00060 -0.00060 2.11124 A13 2.12516 0.00001 0.00000 0.00017 0.00017 2.12532 A14 1.74276 -0.00001 0.00000 0.00080 0.00080 1.74357 A15 1.97912 -0.00002 0.00000 -0.00061 -0.00061 1.97851 A16 1.78021 0.00003 0.00000 0.00142 0.00142 1.78163 A17 1.42039 0.00002 0.00000 -0.00145 -0.00145 1.41894 A18 1.56208 0.00001 0.00000 0.00146 0.00146 1.56353 A19 1.57150 0.00000 0.00000 0.00134 0.00134 1.57284 A20 1.91735 0.00000 0.00000 0.00020 0.00020 1.91754 A21 2.04192 -0.00001 0.00000 0.00209 0.00209 2.04401 A22 1.72066 0.00001 0.00000 -0.00110 -0.00111 1.71955 A23 1.99331 0.00000 0.00000 -0.00019 -0.00019 1.99312 A24 2.11089 0.00001 0.00000 -0.00049 -0.00049 2.11041 A25 2.10613 -0.00001 0.00000 -0.00051 -0.00051 2.10562 A26 1.91826 -0.00001 0.00000 0.00002 0.00002 1.91828 A27 1.57317 0.00000 0.00000 -0.00207 -0.00206 1.57110 A28 1.56513 0.00000 0.00000 -0.00029 -0.00029 1.56484 A29 1.72114 0.00000 0.00000 0.00163 0.00163 1.72277 A30 2.04434 -0.00001 0.00000 -0.00260 -0.00260 2.04174 A31 1.28350 0.00000 0.00000 -0.00159 -0.00159 1.28191 A32 2.10532 0.00000 0.00000 0.00042 0.00042 2.10574 A33 2.10982 0.00000 0.00000 0.00013 0.00013 2.10994 A34 1.99294 0.00000 0.00000 0.00040 0.00040 1.99334 D1 -2.73797 -0.00003 0.00000 -0.00123 -0.00123 -2.73921 D2 0.58615 -0.00004 0.00000 -0.00159 -0.00159 0.58455 D3 -0.01357 0.00001 0.00000 0.00117 0.00117 -0.01240 D4 -2.97264 0.00000 0.00000 0.00082 0.00082 -2.97183 D5 1.91751 0.00001 0.00000 0.00139 0.00139 1.91890 D6 -1.04155 0.00001 0.00000 0.00103 0.00103 -1.04052 D7 3.08811 0.00000 0.00000 -0.00352 -0.00352 3.08459 D8 0.94370 0.00000 0.00000 -0.00309 -0.00309 0.94061 D9 -1.04923 0.00000 0.00000 -0.00350 -0.00350 -1.05274 D10 0.90906 0.00000 0.00000 -0.00355 -0.00355 0.90552 D11 -1.23535 0.00000 0.00000 -0.00312 -0.00312 -1.23846 D12 3.05491 0.00001 0.00000 -0.00353 -0.00353 3.05138 D13 -0.00118 0.00000 0.00000 0.00193 0.00193 0.00075 D14 2.96170 0.00001 0.00000 0.00159 0.00159 2.96329 D15 -2.96347 0.00000 0.00000 0.00159 0.00159 -2.96188 D16 -0.00058 0.00001 0.00000 0.00125 0.00125 0.00067 D17 2.96917 0.00004 0.00000 0.00251 0.00251 2.97168 D18 -0.58316 0.00002 0.00000 -0.00068 -0.00068 -0.58384 D19 1.04025 0.00001 0.00000 0.00044 0.00044 1.04068 D20 0.00951 0.00003 0.00000 0.00283 0.00282 0.01234 D21 2.74037 0.00001 0.00000 -0.00036 -0.00036 2.74001 D22 -1.91941 0.00000 0.00000 0.00075 0.00075 -1.91866 D23 2.14022 -0.00001 0.00000 0.00217 0.00217 2.14239 D24 -1.38352 -0.00003 0.00000 -0.00081 -0.00081 -1.38433 D25 -3.05462 0.00002 0.00000 -0.00299 -0.00299 -3.05761 D26 1.23525 0.00001 0.00000 -0.00279 -0.00279 1.23246 D27 -0.90911 0.00003 0.00000 -0.00285 -0.00285 -0.91196 D28 1.04965 0.00001 0.00000 -0.00316 -0.00316 1.04649 D29 -0.94367 0.00000 0.00000 -0.00296 -0.00296 -0.94663 D30 -3.08803 0.00002 0.00000 -0.00302 -0.00302 -3.09105 D31 2.15200 0.00003 0.00000 -0.00212 -0.00212 2.14989 D32 0.00006 0.00000 0.00000 0.00371 0.00371 0.00377 D33 -0.45689 0.00000 0.00000 0.00309 0.00309 -0.45380 D34 1.78994 -0.00001 0.00000 0.00132 0.00132 1.79126 D35 -1.78187 0.00000 0.00000 0.00400 0.00400 -1.77788 D36 0.45622 0.00001 0.00000 0.00363 0.00362 0.45985 D37 -0.00073 0.00001 0.00000 0.00300 0.00300 0.00227 D38 2.24610 0.00000 0.00000 0.00123 0.00123 2.24733 D39 -1.32572 0.00001 0.00000 0.00391 0.00391 -1.32181 D40 1.77805 0.00002 0.00000 0.00545 0.00545 1.78350 D41 1.32110 0.00002 0.00000 0.00483 0.00483 1.32593 D42 -2.71527 0.00001 0.00000 0.00306 0.00306 -2.71220 D43 -0.00389 0.00002 0.00000 0.00574 0.00574 0.00185 D44 -1.78748 0.00002 0.00000 0.00214 0.00213 -1.78534 D45 -2.24443 0.00002 0.00000 0.00151 0.00151 -2.24291 D46 0.00240 0.00001 0.00000 -0.00026 -0.00026 0.00214 D47 2.71377 0.00002 0.00000 0.00242 0.00242 2.71619 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006332 0.001800 NO RMS Displacement 0.001908 0.001200 NO Predicted change in Energy=-7.345158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224222 -1.444175 0.510198 2 1 0 0.032651 -1.038073 1.483606 3 1 0 0.013978 -2.494503 0.406922 4 6 0 -1.169589 -0.848047 -0.299039 5 1 0 -1.681301 -1.431585 -1.063902 6 6 0 -1.333275 0.553473 -0.304468 7 6 0 -0.550799 1.357378 0.498711 8 1 0 -0.560579 2.433502 0.387388 9 1 0 -1.965503 0.997519 -1.072909 10 1 0 -0.206802 1.028702 1.474428 11 6 0 1.365968 0.853417 -0.239652 12 1 0 1.815305 1.471400 0.527537 13 1 0 1.150719 1.377922 -1.162757 14 6 0 1.526843 -0.518902 -0.230424 15 1 0 1.442144 -1.091064 -1.146438 16 1 0 2.104421 -1.005714 0.545388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085554 0.000000 3 H 1.081940 1.811294 0.000000 4 C 1.379838 2.158545 2.147098 0.000000 5 H 2.145001 3.095526 2.483362 1.089670 0.000000 6 C 2.425753 2.756082 3.407540 1.411057 2.153675 7 C 2.820547 2.654924 3.894148 2.425532 3.390886 8 H 3.894175 3.688557 4.961425 3.407439 4.277985 9 H 3.391188 3.830409 4.278138 2.153710 2.445689 10 H 2.654273 2.080621 3.687993 2.755781 3.830180 11 C 2.893080 2.885323 3.668039 3.054105 3.896983 12 H 3.558167 3.223256 4.357490 3.869451 4.815210 13 H 3.557172 3.753711 4.330329 3.329381 3.990418 14 C 2.114446 2.332391 2.568652 2.717313 3.438003 15 H 2.376111 2.984394 2.534212 2.756500 3.143036 16 H 2.369824 2.274540 2.570141 3.384828 4.135562 6 7 8 9 10 6 C 0.000000 7 C 1.379720 0.000000 8 H 2.147145 1.081911 0.000000 9 H 1.089675 2.144966 2.483612 0.000000 10 H 2.158531 1.085535 1.811154 3.095631 0.000000 11 C 2.716631 2.114983 2.569325 3.437119 2.332895 12 H 3.383545 2.369024 2.567120 4.132856 2.276291 13 H 2.754379 2.378247 2.538846 3.140640 2.986564 14 C 3.055446 2.892864 3.668203 3.899461 2.882209 15 H 3.334122 3.559944 4.334292 3.997454 3.752515 16 H 3.869248 3.554796 4.353780 4.816235 3.216165 11 12 13 14 15 11 C 0.000000 12 H 1.082767 0.000000 13 H 1.083310 1.818654 0.000000 14 C 1.381748 2.149190 2.146778 0.000000 15 H 2.146874 3.083449 2.486178 1.083339 0.000000 16 H 2.148946 2.493993 3.083671 1.082805 1.818838 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 0.376478 1.411356 0.509000 2 1 0 0.062349 1.041465 1.480046 3 1 0 0.260542 2.481463 0.399345 4 6 0 1.258547 0.708059 -0.285533 5 1 0 1.843260 1.226237 -1.045127 6 6 0 1.261984 -0.702993 -0.284530 7 6 0 0.382740 -1.409184 0.510362 8 1 0 0.271647 -2.479949 0.402415 9 1 0 1.849712 -1.219443 -1.042979 10 1 0 0.065517 -1.039153 1.480327 11 6 0 -1.454477 -0.694138 -0.255467 12 1 0 -1.981169 -1.253611 0.507402 13 1 0 -1.288100 -1.243868 -1.173985 14 6 0 -1.458489 0.687601 -0.252547 15 1 0 -1.297291 1.242288 -1.169040 16 1 0 -1.987164 1.240367 0.513887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992452 3.8661348 2.4555886 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 144.0469642009 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:\Desktop\labs\year_3\Comp_TS\exercise\ex1_TS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000252 0.000077 0.006055 Ang= 0.69 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) = 0.112860438968 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 -0.000048262 0.000024069 -0.000010362 2 1 -0.000002446 0.000002015 0.000002845 3 1 0.000011195 0.000009074 0.000003971 4 6 0.000034219 -0.000067220 0.000024253 5 1 -0.000005391 -0.000001173 0.000002169 6 6 -0.000009417 0.000003691 -0.000025559 7 6 0.000044057 0.000029374 0.000013367 8 1 0.000001888 0.000001484 -0.000011849 9 1 -0.000001466 -0.000000416 -0.000000880 10 1 -0.000006627 -0.000002837 0.000014811 11 6 -0.000015642 0.000020544 0.000011429 12 1 -0.000007823 -0.000007161 0.000022495 13 1 -0.000000108 0.000013387 -0.000008344 14 6 -0.000000112 -0.000018133 -0.000027440 15 1 0.000003360 0.000001277 -0.000003046 16 1 0.000002574 -0.000007973 -0.000007859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067220 RMS 0.000018613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045679 RMS 0.000009456 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 --- -0.08938 0.00218 0.00538 0.00812 0.00882 Eigenvalues --- 0.01234 0.01324 0.01502 0.01614 0.01865 Eigenvalues --- 0.02083 0.02302 0.02608 0.02758 0.03125 Eigenvalues --- 0.03348 0.04023 0.04257 0.04822 0.05432 Eigenvalues --- 0.05829 0.06251 0.06527 0.08019 0.09226 Eigenvalues --- 0.10746 0.10981 0.12106 0.21787 0.22670 Eigenvalues --- 0.25058 0.26075 0.26428 0.27088 0.27260 Eigenvalues --- 0.27343 0.27682 0.27911 0.39963 0.61148 Eigenvalues --- 0.62487 0.68907 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.55113 -0.51007 0.22285 0.19964 -0.19070 A17 D21 D42 D47 R7 1 -0.17071 -0.16817 0.15199 -0.14770 -0.14170 RFO step: Lambda0=7.331987170D-10 Lambda=-2.89311004D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093905 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00003 0.00003 2.05143 R2 2.04457 -0.00001 0.00000 -0.00001 -0.00001 2.04456 R3 2.60752 -0.00005 0.00000 -0.00005 -0.00005 2.60747 R4 3.99572 0.00001 0.00000 -0.00021 -0.00021 3.99552 R5 4.40758 0.00000 0.00000 0.00049 0.00049 4.40807 R6 2.05918 0.00000 0.00000 -0.00002 -0.00002 2.05916 R7 2.66651 0.00004 0.00000 0.00011 0.00011 2.66662 R8 2.60729 0.00004 0.00000 0.00000 0.00000 2.60730 R9 2.05919 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.04452 0.00000 0.00000 -0.00002 -0.00002 2.04450 R11 2.05136 0.00001 0.00000 0.00004 0.00004 2.05140 R12 3.99674 -0.00003 0.00000 0.00027 0.00027 3.99701 R13 4.40853 0.00001 0.00000 0.00056 0.00056 4.40909 R14 4.30157 0.00000 0.00000 -0.00043 -0.00043 4.30114 R15 2.04613 0.00001 0.00000 0.00001 0.00001 2.04614 R16 2.04716 0.00001 0.00000 0.00000 0.00000 2.04716 R17 2.61112 0.00002 0.00000 0.00000 0.00000 2.61113 R18 2.04721 0.00000 0.00000 0.00002 0.00002 2.04723 R19 2.04621 0.00000 0.00000 0.00002 0.00002 2.04622 A1 1.97868 0.00000 0.00000 -0.00004 -0.00004 1.97863 A2 2.12514 0.00000 0.00000 -0.00007 -0.00006 2.12508 A3 2.11094 0.00000 0.00000 0.00009 0.00009 2.11104 A4 1.78140 -0.00001 0.00000 -0.00009 -0.00009 1.78131 A5 1.74458 0.00000 0.00000 -0.00022 -0.00022 1.74436 A6 2.09675 0.00000 0.00000 0.00010 0.00010 2.09685 A7 2.10696 0.00000 0.00000 -0.00014 -0.00015 2.10681 A8 2.06545 0.00000 0.00000 0.00004 0.00004 2.06548 A9 2.10679 0.00000 0.00000 0.00003 0.00003 2.10681 A10 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A11 2.09686 0.00000 0.00000 0.00002 0.00002 2.09688 A12 2.11124 0.00001 0.00000 0.00002 0.00002 2.11126 A13 2.12532 -0.00001 0.00000 -0.00008 -0.00008 2.12525 A14 1.74357 -0.00001 0.00000 0.00006 0.00006 1.74363 A15 1.97851 0.00000 0.00000 0.00012 0.00012 1.97863 A16 1.78163 0.00000 0.00000 -0.00039 -0.00039 1.78124 A17 1.41894 -0.00001 0.00000 0.00047 0.00047 1.41941 A18 1.56353 0.00000 0.00000 0.00017 0.00017 1.56370 A19 1.57284 0.00000 0.00000 -0.00058 -0.00058 1.57225 A20 1.91754 0.00000 0.00000 0.00013 0.00013 1.91768 A21 2.04401 0.00000 0.00000 -0.00080 -0.00080 2.04321 A22 1.71955 0.00000 0.00000 0.00082 0.00082 1.72038 A23 1.99312 0.00000 0.00000 0.00009 0.00009 1.99321 A24 2.11041 0.00000 0.00000 -0.00010 -0.00010 2.11031 A25 2.10562 0.00000 0.00000 0.00012 0.00012 2.10574 A26 1.91828 0.00000 0.00000 -0.00018 -0.00018 1.91810 A27 1.57110 0.00000 0.00000 0.00082 0.00082 1.57192 A28 1.56484 0.00000 0.00000 -0.00055 -0.00055 1.56429 A29 1.72277 -0.00001 0.00000 -0.00096 -0.00096 1.72182 A30 2.04174 0.00000 0.00000 0.00097 0.00097 2.04271 A31 1.28191 0.00000 0.00000 0.00021 0.00021 1.28211 A32 2.10574 0.00001 0.00000 -0.00004 -0.00004 2.10570 A33 2.10994 0.00000 0.00000 0.00010 0.00010 2.11004 A34 1.99334 0.00000 0.00000 -0.00008 -0.00008 1.99325 D1 -2.73921 0.00000 0.00000 0.00011 0.00011 -2.73910 D2 0.58455 0.00000 0.00000 0.00012 0.00012 0.58468 D3 -0.01240 0.00001 0.00000 0.00006 0.00006 -0.01234 D4 -2.97183 0.00001 0.00000 0.00007 0.00007 -2.97175 D5 1.91890 0.00000 0.00000 -0.00016 -0.00016 1.91874 D6 -1.04052 0.00000 0.00000 -0.00015 -0.00015 -1.04067 D7 3.08459 0.00001 0.00000 0.00194 0.00194 3.08652 D8 0.94061 0.00000 0.00000 0.00168 0.00168 0.94228 D9 -1.05274 0.00001 0.00000 0.00176 0.00176 -1.05097 D10 0.90552 0.00002 0.00000 0.00195 0.00195 0.90746 D11 -1.23846 0.00001 0.00000 0.00169 0.00169 -1.23678 D12 3.05138 0.00001 0.00000 0.00178 0.00178 3.05316 D13 0.00075 -0.00001 0.00000 -0.00066 -0.00066 0.00009 D14 2.96329 0.00000 0.00000 -0.00061 -0.00061 2.96268 D15 -2.96188 0.00000 0.00000 -0.00066 -0.00066 -2.96253 D16 0.00067 0.00000 0.00000 -0.00061 -0.00061 0.00006 D17 2.97168 0.00000 0.00000 -0.00032 -0.00032 2.97136 D18 -0.58384 0.00000 0.00000 -0.00011 -0.00011 -0.58395 D19 1.04068 0.00001 0.00000 0.00011 0.00011 1.04079 D20 0.01234 0.00000 0.00000 -0.00036 -0.00036 0.01198 D21 2.74001 -0.00001 0.00000 -0.00015 -0.00015 2.73986 D22 -1.91866 0.00000 0.00000 0.00007 0.00007 -1.91859 D23 2.14239 0.00000 0.00000 -0.00033 -0.00033 2.14206 D24 -1.38433 0.00000 0.00000 -0.00015 -0.00015 -1.38448 D25 -3.05761 0.00001 0.00000 0.00170 0.00170 -3.05591 D26 1.23246 0.00001 0.00000 0.00160 0.00160 1.23406 D27 -0.91196 0.00001 0.00000 0.00169 0.00169 -0.91027 D28 1.04649 0.00001 0.00000 0.00179 0.00179 1.04828 D29 -0.94663 0.00001 0.00000 0.00170 0.00170 -0.94493 D30 -3.09105 0.00001 0.00000 0.00179 0.00179 -3.08927 D31 2.14989 0.00000 0.00000 0.00167 0.00167 2.15155 D32 0.00377 0.00000 0.00000 -0.00213 -0.00213 0.00165 D33 -0.45380 0.00000 0.00000 -0.00166 -0.00166 -0.45546 D34 1.79126 0.00000 0.00000 -0.00124 -0.00124 1.79002 D35 -1.77788 0.00000 0.00000 -0.00135 -0.00135 -1.77923 D36 0.45985 0.00000 0.00000 -0.00182 -0.00182 0.45803 D37 0.00227 0.00000 0.00000 -0.00135 -0.00135 0.00092 D38 2.24733 0.00000 0.00000 -0.00093 -0.00093 2.24640 D39 -1.32181 0.00000 0.00000 -0.00104 -0.00104 -1.32284 D40 1.78350 -0.00001 0.00000 -0.00187 -0.00187 1.78162 D41 1.32593 0.00000 0.00000 -0.00141 -0.00141 1.32452 D42 -2.71220 0.00000 0.00000 -0.00099 -0.00099 -2.71319 D43 0.00185 0.00000 0.00000 -0.00110 -0.00110 0.00075 D44 -1.78534 0.00000 0.00000 -0.00154 -0.00154 -1.78688 D45 -2.24291 0.00000 0.00000 -0.00108 -0.00107 -2.24399 D46 0.00214 0.00000 0.00000 -0.00065 -0.00065 0.00149 D47 2.71619 0.00000 0.00000 -0.00076 -0.00076 2.71543 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003270 0.001800 NO RMS Displacement 0.000939 0.001200 YES Predicted change in Energy=-1.442891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223999 -1.443902 0.510675 2 1 0 0.032915 -1.037219 1.483846 3 1 0 0.014363 -2.494249 0.407999 4 6 0 -1.169544 -0.848321 -0.298711 5 1 0 -1.681415 -1.432241 -1.063164 6 6 0 -1.333180 0.553260 -0.304791 7 6 0 -0.551051 1.357498 0.498394 8 1 0 -0.560524 2.433549 0.386422 9 1 0 -1.965088 0.996965 -1.073690 10 1 0 -0.207617 1.029195 1.474459 11 6 0 1.366208 0.853397 -0.239002 12 1 0 1.815381 1.470214 0.529229 13 1 0 1.151386 1.379157 -1.161495 14 6 0 1.526551 -0.518995 -0.231308 15 1 0 1.441250 -1.090108 -1.147932 16 1 0 2.104322 -1.006949 0.543658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085569 0.000000 3 H 1.081936 1.811278 0.000000 4 C 1.379811 2.158495 2.147127 0.000000 5 H 2.145033 3.095518 2.483515 1.089661 0.000000 6 C 2.425681 2.755914 3.407529 1.411114 2.153743 7 C 2.820454 2.654581 3.894075 2.425603 3.390992 8 H 3.894010 3.688189 4.961265 3.407489 4.278086 9 H 3.391082 3.830262 4.278108 2.153732 2.445736 10 H 2.654310 2.080387 3.687990 2.755813 3.830180 11 C 2.892811 2.884493 3.667810 3.054415 3.897613 12 H 3.556892 3.221132 4.356067 3.869220 4.815344 13 H 3.557738 3.753355 4.331213 3.330582 3.992291 14 C 2.114336 2.332650 2.568473 2.716971 3.437593 15 H 2.376805 2.985375 2.535457 2.756064 3.142495 16 H 2.369196 2.274993 2.568733 3.384220 4.134555 6 7 8 9 10 6 C 0.000000 7 C 1.379722 0.000000 8 H 2.147151 1.081902 0.000000 9 H 1.089673 2.144978 2.483646 0.000000 10 H 2.158503 1.085556 1.811236 3.095610 0.000000 11 C 2.716819 2.115125 2.569111 3.437273 2.333190 12 H 3.383759 2.369315 2.567749 4.133431 2.276065 13 H 2.754835 2.377813 2.537406 3.141049 2.986237 14 C 3.055028 2.893117 3.668105 3.898626 2.883378 15 H 3.333018 3.559555 4.333302 3.995563 3.753284 16 H 3.869178 3.555793 4.354670 4.815763 3.218281 11 12 13 14 15 11 C 0.000000 12 H 1.082773 0.000000 13 H 1.083312 1.818716 0.000000 14 C 1.381749 2.149137 2.146853 0.000000 15 H 2.146858 3.083519 2.486257 1.083350 0.000000 16 H 2.149013 2.493999 3.083688 1.082815 1.818806 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 0.376604 1.411005 0.509433 2 1 0 0.062349 1.040632 1.480272 3 1 0 0.260755 2.481178 0.400369 4 6 0 1.258686 0.708003 -0.285298 5 1 0 1.843669 1.226388 -1.044530 6 6 0 1.261729 -0.703108 -0.284925 7 6 0 0.382676 -1.409443 0.510052 8 1 0 0.271024 -2.480077 0.401475 9 1 0 1.849004 -1.219342 -1.043871 10 1 0 0.066124 -1.039752 1.480389 11 6 0 -1.454905 -0.693759 -0.254700 12 1 0 -1.981399 -1.251946 0.509256 13 1 0 -1.289303 -1.244739 -1.172612 14 6 0 -1.458023 0.687986 -0.253327 15 1 0 -1.296267 1.241507 -1.170440 16 1 0 -1.986558 1.242046 0.512282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991893 3.8661998 2.4557045 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 144.0473070857 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:\Desktop\labs\year_3\Comp_TS\exercise\ex1_TS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000022 0.000110 Ang= -0.01 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) = 0.112860248190 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.000038410 0.000001152 -0.000001144 2 1 0.000007380 0.000000747 -0.000002583 3 1 0.000004057 0.000004835 0.000001006 4 6 0.000014394 -0.000005089 0.000013299 5 1 0.000001507 0.000001000 -0.000001882 6 6 -0.000014275 -0.000023311 -0.000016250 7 6 0.000037432 0.000012372 0.000002642 8 1 -0.000009792 0.000004867 0.000000312 9 1 -0.000001514 -0.000000368 0.000000903 10 1 0.000002223 0.000003090 -0.000002062 11 6 -0.000018071 0.000005782 0.000015305 12 1 -0.000004957 -0.000003942 0.000011767 13 1 0.000007305 0.000004892 -0.000006835 14 6 0.000011196 -0.000008146 -0.000010938 15 1 -0.000006336 0.000000588 0.000005064 16 1 0.000007860 0.000001530 -0.000008603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038410 RMS 0.000011295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025779 RMS 0.000004627 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 --- -0.08901 0.00143 0.00521 0.00732 0.00821 Eigenvalues --- 0.01255 0.01323 0.01516 0.01612 0.01872 Eigenvalues --- 0.02076 0.02321 0.02600 0.02758 0.03111 Eigenvalues --- 0.03318 0.04019 0.04257 0.04826 0.05432 Eigenvalues --- 0.05829 0.06258 0.06525 0.08014 0.09236 Eigenvalues --- 0.10747 0.10981 0.12109 0.21787 0.22670 Eigenvalues --- 0.25060 0.26075 0.26430 0.27088 0.27260 Eigenvalues --- 0.27342 0.27682 0.27910 0.40045 0.61137 Eigenvalues --- 0.62488 0.68923 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.55113 -0.50997 0.22272 0.19894 -0.19090 A17 D21 D42 D47 R7 1 -0.16965 -0.16757 0.15211 -0.14828 -0.14162 RFO step: Lambda0=7.620362674D-13 Lambda=-1.32488891D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078024 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00000 0.00000 0.00000 0.00000 2.05143 R2 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04455 R3 2.60747 -0.00002 0.00000 -0.00007 -0.00007 2.60740 R4 3.99552 0.00001 0.00000 0.00029 0.00029 3.99580 R5 4.40807 0.00000 0.00000 0.00015 0.00015 4.40822 R6 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R7 2.66662 -0.00001 0.00000 0.00000 0.00000 2.66661 R8 2.60730 0.00003 0.00000 0.00003 0.00003 2.60732 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R11 2.05140 0.00000 0.00000 -0.00002 -0.00002 2.05139 R12 3.99701 -0.00001 0.00000 -0.00027 -0.00027 3.99673 R13 4.40909 0.00000 0.00000 -0.00082 -0.00082 4.40827 R14 4.30114 -0.00001 0.00000 -0.00164 -0.00164 4.29950 R15 2.04614 0.00001 0.00000 0.00003 0.00003 2.04617 R16 2.04716 0.00001 0.00000 0.00002 0.00002 2.04718 R17 2.61113 0.00001 0.00000 -0.00001 -0.00001 2.61112 R18 2.04723 0.00000 0.00000 -0.00002 -0.00002 2.04721 R19 2.04622 0.00000 0.00000 -0.00001 -0.00001 2.04622 A1 1.97863 0.00000 0.00000 -0.00004 -0.00004 1.97859 A2 2.12508 0.00001 0.00000 0.00009 0.00009 2.12517 A3 2.11104 0.00000 0.00000 0.00007 0.00007 2.11111 A4 1.78131 0.00000 0.00000 -0.00003 -0.00003 1.78128 A5 1.74436 0.00000 0.00000 -0.00022 -0.00022 1.74414 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A7 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A8 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A9 2.10681 0.00000 0.00000 0.00004 0.00004 2.10686 A10 2.06545 0.00000 0.00000 -0.00002 -0.00002 2.06543 A11 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A12 2.11126 0.00000 0.00000 -0.00012 -0.00012 2.11114 A13 2.12525 0.00000 0.00000 0.00000 0.00000 2.12524 A14 1.74363 0.00000 0.00000 0.00040 0.00040 1.74403 A15 1.97863 0.00000 0.00000 0.00001 0.00001 1.97864 A16 1.78124 0.00000 0.00000 0.00015 0.00015 1.78140 A17 1.41941 0.00000 0.00000 0.00086 0.00086 1.42027 A18 1.56370 0.00000 0.00000 0.00024 0.00024 1.56394 A19 1.57225 0.00000 0.00000 -0.00030 -0.00030 1.57196 A20 1.91768 0.00000 0.00000 0.00022 0.00022 1.91790 A21 2.04321 0.00000 0.00000 -0.00039 -0.00039 2.04282 A22 1.72038 0.00000 0.00000 0.00084 0.00084 1.72122 A23 1.99321 0.00000 0.00000 0.00004 0.00004 1.99325 A24 2.11031 0.00000 0.00000 -0.00013 -0.00013 2.11018 A25 2.10574 0.00000 0.00000 0.00002 0.00002 2.10576 A26 1.91810 0.00000 0.00000 -0.00018 -0.00019 1.91791 A27 1.57192 0.00000 0.00000 0.00033 0.00033 1.57224 A28 1.56429 0.00000 0.00000 -0.00020 -0.00020 1.56409 A29 1.72182 0.00000 0.00000 -0.00074 -0.00074 1.72108 A30 2.04271 0.00000 0.00000 0.00045 0.00045 2.04316 A31 1.28211 0.00000 0.00000 0.00034 0.00034 1.28246 A32 2.10570 0.00000 0.00000 0.00001 0.00001 2.10571 A33 2.11004 0.00000 0.00000 0.00005 0.00005 2.11009 A34 1.99325 0.00000 0.00000 -0.00004 -0.00004 1.99321 D1 -2.73910 -0.00001 0.00000 -0.00034 -0.00034 -2.73944 D2 0.58468 0.00000 0.00000 -0.00030 -0.00030 0.58438 D3 -0.01234 0.00000 0.00000 0.00001 0.00001 -0.01233 D4 -2.97175 0.00000 0.00000 0.00005 0.00005 -2.97170 D5 1.91874 0.00000 0.00000 -0.00016 -0.00016 1.91858 D6 -1.04067 0.00000 0.00000 -0.00012 -0.00012 -1.04079 D7 3.08652 0.00000 0.00000 0.00145 0.00145 3.08797 D8 0.94228 0.00000 0.00000 0.00134 0.00134 0.94362 D9 -1.05097 0.00000 0.00000 0.00138 0.00138 -1.04959 D10 0.90746 0.00000 0.00000 0.00147 0.00147 0.90893 D11 -1.23678 0.00000 0.00000 0.00136 0.00136 -1.23542 D12 3.05316 0.00000 0.00000 0.00140 0.00140 3.05456 D13 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D14 2.96268 0.00000 0.00000 -0.00004 -0.00004 2.96263 D15 -2.96253 0.00000 0.00000 -0.00002 -0.00002 -2.96255 D16 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D17 2.97136 0.00001 0.00000 0.00008 0.00008 2.97144 D18 -0.58395 0.00000 0.00000 -0.00022 -0.00022 -0.58417 D19 1.04079 0.00000 0.00000 -0.00034 -0.00034 1.04045 D20 0.01198 0.00000 0.00000 0.00007 0.00007 0.01205 D21 2.73986 0.00000 0.00000 -0.00024 -0.00024 2.73962 D22 -1.91859 0.00000 0.00000 -0.00035 -0.00035 -1.91894 D23 2.14206 0.00000 0.00000 -0.00012 -0.00012 2.14194 D24 -1.38448 0.00000 0.00000 -0.00043 -0.00043 -1.38492 D25 -3.05591 0.00001 0.00000 0.00166 0.00166 -3.05424 D26 1.23406 0.00000 0.00000 0.00162 0.00162 1.23568 D27 -0.91027 0.00001 0.00000 0.00167 0.00167 -0.90860 D28 1.04828 0.00000 0.00000 0.00159 0.00159 1.04987 D29 -0.94493 0.00000 0.00000 0.00154 0.00154 -0.94339 D30 -3.08927 0.00000 0.00000 0.00159 0.00159 -3.08767 D31 2.15155 0.00000 0.00000 0.00164 0.00164 2.15319 D32 0.00165 0.00000 0.00000 -0.00182 -0.00182 -0.00017 D33 -0.45546 0.00000 0.00000 -0.00149 -0.00149 -0.45695 D34 1.79002 0.00000 0.00000 -0.00153 -0.00153 1.78849 D35 -1.77923 0.00000 0.00000 -0.00147 -0.00147 -1.78070 D36 0.45803 0.00000 0.00000 -0.00138 -0.00138 0.45665 D37 0.00092 0.00000 0.00000 -0.00105 -0.00105 -0.00013 D38 2.24640 0.00000 0.00000 -0.00109 -0.00109 2.24531 D39 -1.32284 0.00000 0.00000 -0.00103 -0.00103 -1.32387 D40 1.78162 0.00000 0.00000 -0.00143 -0.00143 1.78019 D41 1.32452 0.00000 0.00000 -0.00110 -0.00110 1.32342 D42 -2.71319 0.00000 0.00000 -0.00113 -0.00113 -2.71433 D43 0.00075 0.00000 0.00000 -0.00108 -0.00108 -0.00033 D44 -1.78688 0.00000 0.00000 -0.00161 -0.00161 -1.78849 D45 -2.24399 0.00000 0.00000 -0.00128 -0.00128 -2.24527 D46 0.00149 0.00000 0.00000 -0.00131 -0.00131 0.00017 D47 2.71543 0.00000 0.00000 -0.00126 -0.00126 2.71417 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003027 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-6.624448D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223974 -1.443817 0.511059 2 1 0 0.033286 -1.036719 1.483967 3 1 0 0.014469 -2.494173 0.408750 4 6 0 -1.169569 -0.848533 -0.298429 5 1 0 -1.681477 -1.432711 -1.062668 6 6 0 -1.333238 0.553040 -0.305001 7 6 0 -0.551128 1.357638 0.497868 8 1 0 -0.560807 2.433653 0.385438 9 1 0 -1.965191 0.996441 -1.074039 10 1 0 -0.207828 1.029807 1.474128 11 6 0 1.366409 0.853410 -0.238302 12 1 0 1.815439 1.469234 0.530831 13 1 0 1.152315 1.380195 -1.160392 14 6 0 1.526402 -0.519027 -0.231911 15 1 0 1.440354 -1.089326 -1.148960 16 1 0 2.104499 -1.007860 0.542250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085570 0.000000 3 H 1.081930 1.811248 0.000000 4 C 1.379777 2.158521 2.147134 0.000000 5 H 2.145007 3.095573 2.483548 1.089667 0.000000 6 C 2.425666 2.755926 3.407530 1.411112 2.153726 7 C 2.820523 2.654595 3.894135 2.425644 3.391018 8 H 3.894099 3.688251 4.961346 3.407493 4.278046 9 H 3.391051 3.830280 4.278096 2.153721 2.445690 10 H 2.654539 2.080568 3.688209 2.755915 3.830271 11 C 2.892769 2.883751 3.667797 3.054736 3.898146 12 H 3.556045 3.219369 4.355111 3.869107 4.815490 13 H 3.558506 3.753177 4.332162 3.331869 3.994041 14 C 2.114487 2.332732 2.568577 2.716847 3.437363 15 H 2.377249 2.985785 2.536376 2.755555 3.141845 16 H 2.369139 2.275432 2.568107 3.384029 4.133990 6 7 8 9 10 6 C 0.000000 7 C 1.379736 0.000000 8 H 2.147105 1.081916 0.000000 9 H 1.089674 2.144977 2.483534 0.000000 10 H 2.158508 1.085547 1.811249 3.095577 0.000000 11 C 2.717125 2.114980 2.569121 3.437800 2.332757 12 H 3.384109 2.369426 2.568616 4.134283 2.275195 13 H 2.755695 2.377405 2.536563 3.142223 2.985541 14 C 3.054867 2.893195 3.668226 3.898338 2.883923 15 H 3.332033 3.558886 4.332482 3.994217 3.753374 16 H 3.869403 3.556671 4.355739 4.815806 3.219836 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.083324 1.818763 0.000000 14 C 1.381746 2.149069 2.146873 0.000000 15 H 2.146855 3.083603 2.486288 1.083339 0.000000 16 H 2.149038 2.493929 3.083578 1.082810 1.818767 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 0.377532 1.410667 0.509738 2 1 0 0.062603 1.040203 1.480324 3 1 0 0.262353 2.480936 0.400969 4 6 0 1.259225 0.707285 -0.285030 5 1 0 1.844656 1.225466 -1.044064 6 6 0 1.261316 -0.703825 -0.285060 7 6 0 0.381727 -1.409853 0.509621 8 1 0 0.269540 -2.480405 0.400652 9 1 0 1.848329 -1.220222 -1.044098 10 1 0 0.065485 -1.040364 1.480127 11 6 0 -1.455608 -0.692761 -0.254002 12 1 0 -1.982271 -1.249557 0.510875 13 1 0 -1.291214 -1.244848 -1.171479 14 6 0 -1.457384 0.688984 -0.254012 15 1 0 -1.294560 1.241438 -1.171567 16 1 0 -1.985763 1.244370 0.510736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992263 3.8660880 2.4555798 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 144.0466453969 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:\Desktop\labs\year_3\Comp_TS\exercise\ex1_TS_PM6_jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000010 0.000345 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) = 0.112860185696 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 -0.000007179 -0.000004570 0.000005640 2 1 -0.000000336 0.000000064 -0.000002696 3 1 -0.000000920 0.000001387 -0.000000828 4 6 0.000003124 -0.000001116 0.000001684 5 1 -0.000000792 -0.000000349 0.000000526 6 6 -0.000001296 -0.000008990 -0.000013520 7 6 0.000008810 0.000007162 0.000009526 8 1 0.000000770 0.000000835 0.000001227 9 1 0.000000221 -0.000000182 -0.000000469 10 1 -0.000002055 0.000000343 0.000004960 11 6 -0.000003139 0.000008603 -0.000005566 12 1 0.000000129 -0.000000325 0.000000926 13 1 -0.000002573 0.000000874 -0.000000050 14 6 0.000011609 -0.000003385 -0.000002287 15 1 -0.000002763 -0.000000355 0.000001097 16 1 -0.000003607 0.000000003 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013520 RMS 0.000004434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013729 RMS 0.000002229 Search for a saddle point. Step number 8 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 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08878 0.00161 0.00492 0.00621 0.00819 Eigenvalues --- 0.01253 0.01322 0.01549 0.01611 0.01870 Eigenvalues --- 0.02070 0.02331 0.02582 0.02763 0.03090 Eigenvalues --- 0.03293 0.04018 0.04258 0.04829 0.05431 Eigenvalues --- 0.05830 0.06268 0.06524 0.08009 0.09241 Eigenvalues --- 0.10748 0.10980 0.12110 0.21788 0.22670 Eigenvalues --- 0.25060 0.26075 0.26431 0.27088 0.27260 Eigenvalues --- 0.27342 0.27681 0.27909 0.40104 0.61132 Eigenvalues --- 0.62487 0.68933 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.55026 -0.51090 0.22228 0.19799 -0.19093 A17 D21 D42 D47 R7 1 -0.16990 -0.16769 0.15202 -0.14889 -0.14121 RFO step: Lambda0=4.002423393D-12 Lambda=-1.53140413D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015037 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R2 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 R3 2.60740 0.00000 0.00000 -0.00002 -0.00002 2.60738 R4 3.99580 0.00000 0.00000 0.00052 0.00052 3.99633 R5 4.40822 0.00000 0.00000 0.00018 0.00018 4.40840 R6 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66660 R8 2.60732 0.00001 0.00000 0.00007 0.00007 2.60739 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 3.99673 -0.00001 0.00000 -0.00054 -0.00054 3.99620 R13 4.40827 0.00000 0.00000 0.00026 0.00026 4.40853 R14 4.29950 0.00000 0.00000 0.00055 0.00055 4.30005 R15 2.04617 0.00000 0.00000 0.00001 0.00001 2.04619 R16 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61112 0.00001 0.00000 0.00003 0.00003 2.61115 R18 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04719 R19 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 A1 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A2 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A3 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A4 1.78128 0.00000 0.00000 0.00011 0.00011 1.78139 A5 1.74414 0.00000 0.00000 -0.00018 -0.00018 1.74396 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A8 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A9 2.10686 0.00000 0.00000 -0.00001 -0.00001 2.10685 A10 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A11 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A12 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11112 A13 2.12524 0.00000 0.00000 -0.00004 -0.00004 2.12520 A14 1.74403 0.00000 0.00000 -0.00004 -0.00004 1.74398 A15 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97861 A16 1.78140 0.00000 0.00000 -0.00009 -0.00009 1.78130 A17 1.42027 0.00000 0.00000 -0.00041 -0.00041 1.41986 A18 1.56394 0.00000 0.00000 0.00010 0.00010 1.56404 A19 1.57196 0.00000 0.00000 0.00013 0.00013 1.57209 A20 1.91790 0.00000 0.00000 0.00000 0.00000 1.91789 A21 2.04282 0.00000 0.00000 0.00014 0.00014 2.04295 A22 1.72122 0.00000 0.00000 -0.00007 -0.00007 1.72114 A23 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99325 A24 2.11018 0.00000 0.00000 -0.00006 -0.00006 2.11012 A25 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A26 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A27 1.57224 0.00000 0.00000 -0.00018 -0.00018 1.57207 A28 1.56409 0.00000 0.00000 -0.00011 -0.00011 1.56397 A29 1.72108 0.00000 0.00000 0.00003 0.00003 1.72111 A30 2.04316 0.00000 0.00000 -0.00021 -0.00021 2.04295 A31 1.28246 0.00000 0.00000 -0.00011 -0.00011 1.28235 A32 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A33 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A34 1.99321 0.00000 0.00000 0.00005 0.00005 1.99326 D1 -2.73944 0.00000 0.00000 -0.00009 -0.00009 -2.73953 D2 0.58438 0.00000 0.00000 -0.00015 -0.00015 0.58423 D3 -0.01233 0.00000 0.00000 0.00016 0.00016 -0.01217 D4 -2.97170 0.00000 0.00000 0.00011 0.00011 -2.97159 D5 1.91858 0.00000 0.00000 0.00019 0.00019 1.91877 D6 -1.04079 0.00000 0.00000 0.00013 0.00013 -1.04066 D7 3.08797 0.00000 0.00000 -0.00005 -0.00005 3.08792 D8 0.94362 0.00000 0.00000 -0.00001 -0.00001 0.94361 D9 -1.04959 0.00000 0.00000 -0.00006 -0.00006 -1.04965 D10 0.90893 0.00000 0.00000 -0.00005 -0.00005 0.90888 D11 -1.23542 0.00000 0.00000 -0.00001 -0.00001 -1.23543 D12 3.05456 0.00000 0.00000 -0.00006 -0.00006 3.05450 D13 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D14 2.96263 0.00000 0.00000 -0.00009 -0.00009 2.96254 D15 -2.96255 0.00000 0.00000 -0.00016 -0.00016 -2.96271 D16 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D17 2.97144 0.00000 0.00000 0.00017 0.00017 2.97161 D18 -0.58417 0.00000 0.00000 -0.00010 -0.00010 -0.58427 D19 1.04045 0.00000 0.00000 0.00033 0.00033 1.04078 D20 0.01205 0.00000 0.00000 0.00015 0.00015 0.01220 D21 2.73962 0.00000 0.00000 -0.00012 -0.00012 2.73950 D22 -1.91894 0.00000 0.00000 0.00031 0.00031 -1.91863 D23 2.14194 0.00000 0.00000 0.00021 0.00021 2.14215 D24 -1.38492 0.00000 0.00000 -0.00004 -0.00004 -1.38495 D25 -3.05424 0.00000 0.00000 -0.00019 -0.00019 -3.05443 D26 1.23568 0.00000 0.00000 -0.00018 -0.00018 1.23551 D27 -0.90860 0.00000 0.00000 -0.00021 -0.00021 -0.90881 D28 1.04987 0.00000 0.00000 -0.00011 -0.00011 1.04976 D29 -0.94339 0.00000 0.00000 -0.00010 -0.00010 -0.94349 D30 -3.08767 0.00000 0.00000 -0.00013 -0.00013 -3.08780 D31 2.15319 0.00000 0.00000 -0.00011 -0.00011 2.15308 D32 -0.00017 0.00000 0.00000 0.00012 0.00012 -0.00005 D33 -0.45695 0.00000 0.00000 0.00014 0.00014 -0.45682 D34 1.78849 0.00000 0.00000 -0.00010 -0.00010 1.78839 D35 -1.78070 0.00000 0.00000 0.00025 0.00025 -1.78045 D36 0.45665 0.00000 0.00000 0.00007 0.00007 0.45672 D37 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00004 D38 2.24531 0.00000 0.00000 -0.00015 -0.00015 2.24517 D39 -1.32387 0.00000 0.00000 0.00020 0.00020 -1.32367 D40 1.78019 0.00000 0.00000 0.00021 0.00021 1.78041 D41 1.32342 0.00000 0.00000 0.00023 0.00023 1.32364 D42 -2.71433 0.00000 0.00000 0.00000 0.00000 -2.71433 D43 -0.00033 0.00000 0.00000 0.00034 0.00034 0.00001 D44 -1.78849 0.00000 0.00000 -0.00004 -0.00004 -1.78853 D45 -2.24527 0.00000 0.00000 -0.00002 -0.00002 -2.24529 D46 0.00017 0.00000 0.00000 -0.00025 -0.00025 -0.00008 D47 2.71417 0.00000 0.00000 0.00010 0.00010 2.71427 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-7.655002D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3797 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(7,11) 2.115 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3328 -DE/DX = 0.0 ! ! R14 R(10,12) 2.2752 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3649 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7634 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9576 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0598 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.932 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1409 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.713 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3416 -DE/DX = 0.0 ! ! A9 A(4,6,7) 120.7141 -DE/DX = 0.0 ! ! A10 A(4,6,9) 118.3407 -DE/DX = 0.0 ! ! A11 A(7,6,9) 120.141 -DE/DX = 0.0 ! ! A12 A(6,7,8) 120.9595 -DE/DX = 0.0 ! ! A13 A(6,7,10) 121.7675 -DE/DX = 0.0 ! ! A14 A(6,7,11) 99.9253 -DE/DX = 0.0 ! ! A15 A(8,7,10) 113.3679 -DE/DX = 0.0 ! ! A16 A(8,7,11) 102.0665 -DE/DX = 0.0 ! ! A17 A(7,10,12) 81.3755 -DE/DX = 0.0 ! ! A18 A(7,11,12) 89.6073 -DE/DX = 0.0 ! ! A19 A(7,11,13) 90.0666 -DE/DX = 0.0 ! ! A20 A(7,11,14) 109.8874 -DE/DX = 0.0 ! ! A21 A(10,11,13) 117.0449 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6184 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2051 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9041 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6513 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8882 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.083 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6157 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6106 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0644 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4795 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6483 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.8994 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2025 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9581 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4824 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7065 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.266 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9266 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6329 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.9278 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.0654 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.137 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.0781 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.7843 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 175.0132 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 0.0016 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) 169.7463 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -169.7418 -DE/DX = 0.0 ! ! D16 D(5,4,6,9) 0.0029 -DE/DX = 0.0 ! ! D17 D(4,6,7,8) 170.2509 -DE/DX = 0.0 ! ! D18 D(4,6,7,10) -33.4706 -DE/DX = 0.0 ! ! D19 D(4,6,7,11) 59.6134 -DE/DX = 0.0 ! ! D20 D(9,6,7,8) 0.6901 -DE/DX = 0.0 ! ! D21 D(9,6,7,10) 156.9687 -DE/DX = 0.0 ! ! D22 D(9,6,7,11) -109.9474 -DE/DX = 0.0 ! ! D23 D(6,7,10,12) 122.724 -DE/DX = 0.0 ! ! D24 D(8,7,10,12) -79.3499 -DE/DX = 0.0 ! ! D25 D(6,7,11,12) -174.9953 -DE/DX = 0.0 ! ! D26 D(6,7,11,13) 70.7995 -DE/DX = 0.0 ! ! D27 D(6,7,11,14) -52.0588 -DE/DX = 0.0 ! ! D28 D(8,7,11,12) 60.153 -DE/DX = 0.0 ! ! D29 D(8,7,11,13) -54.0522 -DE/DX = 0.0 ! ! D30 D(8,7,11,14) -176.9105 -DE/DX = 0.0 ! ! D31 D(7,10,11,12) 123.369 -DE/DX = 0.0 ! ! D32 D(7,11,14,1) -0.01 -DE/DX = 0.0 ! ! D33 D(7,11,14,2) -26.1815 -DE/DX = 0.0 ! ! D34 D(7,11,14,15) 102.4729 -DE/DX = 0.0 ! ! D35 D(7,11,14,16) -102.0264 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) 26.1641 -DE/DX = 0.0 ! ! D37 D(10,11,14,2) -0.0074 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) 128.647 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) -75.8523 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 101.9976 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.8261 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5195 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0188 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.473 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.6445 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0099 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223974 -1.443817 0.511059 2 1 0 0.033286 -1.036719 1.483967 3 1 0 0.014469 -2.494173 0.408750 4 6 0 -1.169569 -0.848533 -0.298429 5 1 0 -1.681477 -1.432711 -1.062668 6 6 0 -1.333238 0.553040 -0.305001 7 6 0 -0.551128 1.357638 0.497868 8 1 0 -0.560807 2.433653 0.385438 9 1 0 -1.965191 0.996441 -1.074039 10 1 0 -0.207828 1.029807 1.474128 11 6 0 1.366409 0.853410 -0.238302 12 1 0 1.815439 1.469234 0.530831 13 1 0 1.152315 1.380195 -1.160392 14 6 0 1.526402 -0.519027 -0.231911 15 1 0 1.440354 -1.089326 -1.148960 16 1 0 2.104499 -1.007860 0.542250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085570 0.000000 3 H 1.081930 1.811248 0.000000 4 C 1.379777 2.158521 2.147134 0.000000 5 H 2.145007 3.095573 2.483548 1.089667 0.000000 6 C 2.425666 2.755926 3.407530 1.411112 2.153726 7 C 2.820523 2.654595 3.894135 2.425644 3.391018 8 H 3.894099 3.688251 4.961346 3.407493 4.278046 9 H 3.391051 3.830280 4.278096 2.153721 2.445690 10 H 2.654539 2.080568 3.688209 2.755915 3.830271 11 C 2.892769 2.883751 3.667797 3.054736 3.898146 12 H 3.556045 3.219369 4.355111 3.869107 4.815490 13 H 3.558506 3.753177 4.332162 3.331869 3.994041 14 C 2.114487 2.332732 2.568577 2.716847 3.437363 15 H 2.377249 2.985785 2.536376 2.755555 3.141845 16 H 2.369139 2.275432 2.568107 3.384029 4.133990 6 7 8 9 10 6 C 0.000000 7 C 1.379736 0.000000 8 H 2.147105 1.081916 0.000000 9 H 1.089674 2.144977 2.483534 0.000000 10 H 2.158508 1.085547 1.811249 3.095577 0.000000 11 C 2.717125 2.114980 2.569121 3.437800 2.332757 12 H 3.384109 2.369426 2.568616 4.134283 2.275195 13 H 2.755695 2.377405 2.536563 3.142223 2.985541 14 C 3.054867 2.893195 3.668226 3.898338 2.883923 15 H 3.332033 3.558886 4.332482 3.994217 3.753374 16 H 3.869403 3.556671 4.355739 4.815806 3.219836 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.083324 1.818763 0.000000 14 C 1.381746 2.149069 2.146873 0.000000 15 H 2.146855 3.083603 2.486288 1.083339 0.000000 16 H 2.149038 2.493929 3.083578 1.082810 1.818767 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 0.377532 1.410667 0.509738 2 1 0 0.062603 1.040203 1.480324 3 1 0 0.262353 2.480936 0.400969 4 6 0 1.259225 0.707285 -0.285030 5 1 0 1.844656 1.225466 -1.044064 6 6 0 1.261316 -0.703825 -0.285060 7 6 0 0.381727 -1.409853 0.509621 8 1 0 0.269540 -2.480405 0.400652 9 1 0 1.848329 -1.220222 -1.044098 10 1 0 0.065485 -1.040364 1.480127 11 6 0 -1.455608 -0.692761 -0.254002 12 1 0 -1.982271 -1.249557 0.510875 13 1 0 -1.291214 -1.244848 -1.171479 14 6 0 -1.457384 0.688984 -0.254012 15 1 0 -1.294560 1.241438 -1.171567 16 1 0 -1.985763 1.244370 0.510736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992263 3.8660880 2.4555798 ********************************************************************** 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 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 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 0.34939 -0.08902 0.47062 0.36866 -0.04137 2 1PX 0.04161 -0.11789 0.05609 -0.05861 -0.16483 3 1PY -0.09839 0.03965 0.01120 0.08486 0.02286 4 1PZ -0.05785 0.03543 -0.05757 0.12104 0.05064 5 2 H 1S 0.16154 -0.00764 0.17524 0.23628 0.03391 6 3 H 1S 0.12147 -0.01615 0.22681 0.21651 0.00736 7 4 C 1S 0.42077 -0.30385 0.28800 -0.26965 -0.18317 8 1PX -0.08909 -0.01600 -0.08340 -0.15020 -0.01582 9 1PY -0.06864 0.06953 0.20450 0.20370 -0.12117 10 1PZ 0.05899 -0.01158 0.06470 0.17738 -0.00876 11 5 H 1S 0.13872 -0.12355 0.13526 -0.18307 -0.11907 12 6 C 1S 0.42076 -0.30419 -0.28769 -0.26959 0.18322 13 1PX -0.08928 -0.01568 0.08283 -0.14961 0.01623 14 1PY 0.06838 -0.06934 0.20482 -0.20420 -0.12111 15 1PZ 0.05899 -0.01166 -0.06468 0.17737 0.00865 16 7 C 1S 0.34933 -0.08961 -0.47054 0.36869 0.04128 17 1PX 0.04134 -0.11779 -0.05598 -0.05836 0.16474 18 1PY 0.09852 -0.03999 0.01105 -0.08504 0.02329 19 1PZ -0.05783 0.03552 0.05755 0.12100 -0.05074 20 8 H 1S 0.12144 -0.01643 -0.22679 0.21652 -0.00736 21 9 H 1S 0.13872 -0.12371 -0.13512 -0.18304 0.11915 22 10 H 1S 0.16152 -0.00785 -0.17525 0.23629 -0.03405 23 11 C 1S 0.27702 0.50611 -0.11967 -0.12807 -0.40899 24 1PX 0.04584 -0.04504 -0.03288 0.05749 0.03655 25 1PY 0.06293 0.14401 0.08502 -0.08303 0.27850 26 1PZ 0.01256 -0.00510 -0.01091 0.06218 0.00317 27 12 H 1S 0.11320 0.21063 -0.07946 -0.01908 -0.28971 28 13 H 1S 0.11891 0.19658 -0.08220 -0.05945 -0.27196 29 14 C 1S 0.27706 0.50625 0.11903 -0.12795 0.40900 30 1PX 0.04601 -0.04465 0.03276 0.05728 -0.03735 31 1PY -0.06278 -0.14403 0.08531 0.08327 0.27838 32 1PZ 0.01256 -0.00509 0.01094 0.06221 -0.00321 33 15 H 1S 0.11893 0.19668 0.08194 -0.05938 0.27196 34 16 H 1S 0.11322 0.21073 0.07919 -0.01901 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23979 0.06013 -0.00926 -0.00422 0.02883 2 1PX 0.15005 0.01499 -0.08325 -0.24098 -0.00976 3 1PY -0.11891 0.34627 0.09860 0.04785 0.04845 4 1PZ -0.25306 -0.15532 0.15880 0.30678 0.14805 5 2 H 1S -0.24396 -0.14803 0.10460 0.23682 0.10556 6 3 H 1S -0.18738 0.26316 0.05770 0.03530 0.03348 7 4 C 1S 0.28060 0.00135 0.02509 -0.01991 -0.01970 8 1PX 0.07020 0.12980 0.20773 0.18690 0.14005 9 1PY 0.16677 0.29742 -0.03767 -0.28585 0.05545 10 1PZ -0.11743 -0.23162 -0.13233 -0.16009 -0.07063 11 5 H 1S 0.25963 0.24389 0.13835 0.04718 0.10210 12 6 C 1S -0.28060 0.00139 0.02501 -0.01986 -0.01986 13 1PX -0.07073 0.13069 0.20758 0.18606 0.14053 14 1PY 0.16649 -0.29705 0.03833 0.28639 -0.05505 15 1PZ 0.11738 -0.23167 -0.13228 -0.16008 -0.07108 16 7 C 1S 0.23982 0.06007 -0.00919 -0.00422 0.02872 17 1PX -0.14976 0.01601 -0.08298 -0.24088 -0.00983 18 1PY -0.11944 -0.34617 -0.09887 -0.04848 -0.04965 19 1PZ 0.25296 -0.15542 0.15883 0.30679 0.14772 20 8 H 1S 0.18745 0.26311 0.05774 0.03522 0.03431 21 9 H 1S -0.25959 0.24394 0.13826 0.04723 0.10237 22 10 H 1S 0.24390 -0.14808 0.10466 0.23687 0.10507 23 11 C 1S -0.14380 0.01041 -0.00306 -0.02076 0.02205 24 1PX 0.03172 -0.00550 -0.20012 0.11011 0.11501 25 1PY 0.09371 -0.09576 -0.04491 -0.19072 0.56152 26 1PZ 0.04963 -0.13629 0.42619 -0.22203 -0.02999 27 12 H 1S -0.07770 -0.02114 0.28215 -0.07455 -0.25527 28 13 H 1S -0.12469 0.11918 -0.24210 0.19876 -0.17002 29 14 C 1S 0.14381 0.01028 -0.00304 -0.02074 0.02210 30 1PX -0.03196 -0.00572 -0.20027 0.10958 0.11649 31 1PY 0.09362 0.09567 0.04442 0.19101 -0.56121 32 1PZ -0.04981 -0.13627 0.42617 -0.22199 -0.02983 33 15 H 1S 0.12479 0.11909 -0.24207 0.19874 -0.17009 34 16 H 1S 0.07762 -0.02121 0.28217 -0.07452 -0.25517 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05070 -0.00719 0.05266 0.00574 0.01051 2 1PX -0.08815 0.31270 0.11472 0.07386 0.10589 3 1PY 0.48460 -0.04595 0.01139 0.33007 0.05698 4 1PZ -0.11743 0.22721 -0.29404 -0.03743 -0.23675 5 2 H 1S -0.18657 0.09190 -0.20017 -0.15857 -0.18448 6 3 H 1S 0.34737 -0.08512 0.05350 0.26974 0.06250 7 4 C 1S -0.06369 0.02330 -0.06552 0.04695 -0.02029 8 1PX 0.14296 0.28510 -0.25029 0.04285 -0.14719 9 1PY 0.00439 0.18532 -0.02515 -0.38702 0.00528 10 1PZ -0.20138 0.27563 0.20747 0.19851 0.13751 11 5 H 1S 0.12707 0.05525 -0.27241 -0.22257 -0.16184 12 6 C 1S 0.06365 0.02288 0.06563 0.04698 0.02028 13 1PX -0.14262 0.28417 0.25210 0.04183 0.14715 14 1PY 0.00372 -0.18432 -0.02565 0.38714 0.00548 15 1PZ 0.20128 0.27676 -0.20589 0.19834 -0.13757 16 7 C 1S 0.05076 -0.00685 -0.05271 0.00573 -0.01050 17 1PX 0.08682 0.31309 -0.11294 0.07461 -0.10609 18 1PY 0.48477 0.04672 0.01141 -0.32975 0.05683 19 1PZ 0.11784 0.22541 0.29539 -0.03727 0.23673 20 8 H 1S -0.34733 -0.08477 -0.05410 0.26965 -0.06264 21 9 H 1S -0.12682 0.05368 0.27284 -0.22238 0.16196 22 10 H 1S 0.18680 0.09064 0.20077 -0.15840 0.18452 23 11 C 1S 0.02238 0.01004 -0.00106 0.00359 -0.00034 24 1PX -0.00015 -0.30278 -0.11996 -0.16853 0.15855 25 1PY -0.00285 -0.03454 0.00159 0.10843 0.00116 26 1PZ 0.04543 -0.19030 0.26929 -0.04930 -0.37577 27 12 H 1S 0.03467 0.02435 0.20550 -0.00888 -0.28240 28 13 H 1S -0.02469 0.09224 -0.19952 -0.03130 0.27942 29 14 C 1S -0.02233 0.01003 0.00113 0.00355 0.00034 30 1PX 0.00040 -0.30368 0.11832 -0.16831 -0.15852 31 1PY -0.00421 0.03375 0.00209 -0.10888 0.00077 32 1PZ -0.04551 -0.18878 -0.27033 -0.04925 0.37581 33 15 H 1S 0.02427 0.09114 0.20003 -0.03134 -0.27945 34 16 H 1S -0.03527 0.02563 -0.20536 -0.00880 0.28241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05693 -0.04529 -0.08128 -0.01837 0.04930 2 1PX -0.46715 0.04169 0.47959 -0.02930 -0.34793 3 1PY -0.16015 0.04053 0.14534 0.00666 -0.09874 4 1PZ -0.26494 -0.03882 0.28365 -0.02096 -0.17998 5 2 H 1S 0.00524 -0.09715 0.01217 -0.07275 -0.01733 6 3 H 1S -0.04119 0.00927 0.00711 -0.00187 0.02129 7 4 C 1S 0.00058 0.00638 -0.00427 0.01677 0.05369 8 1PX -0.20168 0.34463 -0.22942 0.34317 0.30369 9 1PY -0.03529 0.02283 -0.04771 0.00970 0.00334 10 1PZ -0.24993 0.30018 -0.20955 0.29212 0.29857 11 5 H 1S 0.05363 -0.00739 -0.03353 -0.01105 -0.00100 12 6 C 1S -0.00039 0.00638 -0.00423 -0.01678 -0.05367 13 1PX 0.21143 0.33882 -0.22837 -0.34403 -0.30366 14 1PY -0.03525 -0.02085 0.04699 0.00888 0.00243 15 1PZ 0.25831 0.29307 -0.20856 -0.29293 -0.29853 16 7 C 1S -0.05812 -0.04365 -0.08130 0.01806 -0.04921 17 1PX 0.46872 0.02878 0.47999 0.03118 0.34798 18 1PY -0.15997 -0.03599 -0.14406 0.00618 -0.09770 19 1PZ 0.26387 -0.04621 0.28368 0.02211 0.17988 20 8 H 1S 0.04145 0.00818 0.00707 0.00184 -0.02129 21 9 H 1S -0.05384 -0.00592 -0.03357 0.01091 0.00101 22 10 H 1S -0.00800 -0.09695 0.01188 0.07277 0.01733 23 11 C 1S 0.02660 0.07473 0.04549 -0.06999 0.05844 24 1PX -0.21128 0.48050 0.21520 -0.48688 0.34848 25 1PY -0.02439 -0.09904 -0.04200 0.06955 -0.05583 26 1PZ -0.10637 0.18727 0.09124 -0.19682 0.14641 27 12 H 1S 0.05229 0.00936 0.04844 0.04313 0.00078 28 13 H 1S 0.07599 0.02246 0.04268 0.03136 -0.00197 29 14 C 1S -0.02450 0.07550 0.04523 0.07024 -0.05853 30 1PX 0.22458 0.47404 0.21301 0.48746 -0.34847 31 1PY -0.02099 0.10095 0.04230 0.07104 -0.05680 32 1PZ 0.11150 0.18426 0.09043 0.19718 -0.14651 33 15 H 1S -0.07534 0.02453 0.04281 -0.03121 0.00194 34 16 H 1S -0.05206 0.01082 0.04865 -0.04299 -0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03957 -0.14404 0.02921 -0.01861 0.14547 2 1PX -0.13041 -0.22036 0.00104 -0.00925 0.11007 3 1PY 0.22577 0.08888 0.00195 0.03995 -0.40393 4 1PZ 0.02707 0.31197 0.00557 -0.01828 0.07979 5 2 H 1S 0.07517 -0.20596 -0.01959 0.03858 -0.28603 6 3 H 1S -0.24694 0.04566 -0.02660 -0.02827 0.29822 7 4 C 1S -0.14339 0.07223 0.00625 0.02408 -0.24222 8 1PX -0.05805 -0.29682 -0.00660 -0.00120 0.07264 9 1PY 0.56917 0.06169 -0.03703 0.01716 -0.15050 10 1PZ 0.04743 0.29519 -0.00632 0.00457 -0.06980 11 5 H 1S -0.11071 0.31077 0.01453 -0.02073 0.16612 12 6 C 1S 0.14346 0.07201 -0.00625 0.02406 -0.24176 13 1PX 0.05622 -0.29657 0.00666 -0.00114 0.07198 14 1PY 0.56930 -0.06281 -0.03700 -0.01728 0.15090 15 1PZ -0.04728 0.29514 0.00634 0.00459 -0.06963 16 7 C 1S 0.03951 -0.14396 -0.02918 -0.01870 0.14523 17 1PX 0.12966 -0.22008 -0.00106 -0.00913 0.10870 18 1PY 0.22603 -0.08963 0.00192 -0.03994 0.40409 19 1PZ -0.02691 0.31180 -0.00551 -0.01830 0.08001 20 8 H 1S 0.24690 0.04549 0.02655 -0.02816 0.29829 21 9 H 1S 0.11081 0.31077 -0.01448 -0.02076 0.16605 22 10 H 1S -0.07521 -0.20584 0.01954 0.03861 -0.28603 23 11 C 1S 0.01088 0.00310 0.20523 -0.02459 0.01624 24 1PX 0.00021 0.01141 0.06705 0.17218 0.00052 25 1PY 0.02358 -0.00187 0.62751 0.02255 -0.01610 26 1PZ 0.00050 -0.00453 0.02666 -0.39920 -0.04764 27 12 H 1S 0.00906 0.00536 0.16477 0.41262 0.02795 28 13 H 1S 0.00329 -0.00749 0.16724 -0.36540 -0.06327 29 14 C 1S -0.01087 0.00310 -0.20505 -0.02527 0.01616 30 1PX -0.00028 0.01143 -0.06929 0.17215 0.00044 31 1PY 0.02359 0.00186 0.62746 -0.02006 0.01631 32 1PZ -0.00048 -0.00453 -0.02538 -0.39943 -0.04768 33 15 H 1S -0.00328 -0.00745 -0.16612 -0.36606 -0.06334 34 16 H 1S -0.00909 0.00537 -0.16622 0.41223 0.02792 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21329 -0.16703 0.39969 0.00821 -0.18658 2 1PX 0.23200 0.01920 -0.04607 0.01078 0.05122 3 1PY -0.03816 0.11575 0.14276 0.01537 -0.36973 4 1PZ -0.34141 -0.15126 0.14483 0.01114 0.00806 5 2 H 1S 0.20155 0.31427 -0.32117 0.00315 0.02442 6 3 H 1S -0.14869 -0.00120 -0.38456 -0.00005 0.43427 7 4 C 1S -0.35213 0.34022 -0.00598 0.07375 -0.15103 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0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 9 H 1S 0.86250 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 1PZ 1.11573 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 1PY 1.02273 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98515 3 1PY 1.08814 4 1PZ 1.07114 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00949 9 1PY 0.99317 10 1PZ 1.05072 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00962 14 1PY 0.99300 15 1PZ 1.05068 16 7 C 1S 1.12397 17 1PX 0.98523 18 1PY 1.08812 19 1PZ 1.07118 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02278 26 1PZ 1.11573 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02286 31 1PY 1.02273 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268397 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865345 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153946 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862501 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850787 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280349 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856141 0.000000 0.000000 0.000000 14 C 0.000000 4.280307 0.000000 0.000000 15 H 0.000000 0.000000 0.856146 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268397 2 H 0.149203 3 H 0.134655 4 C -0.153946 5 H 0.137506 6 C -0.153856 7 C -0.268497 8 H 0.134665 9 H 0.137499 10 H 0.149213 11 C -0.280349 12 H 0.137447 13 H 0.143859 14 C -0.280307 15 H 0.143854 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015462 4 C -0.016440 6 C -0.016357 7 C 0.015381 11 C 0.000957 14 C 0.000998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0004 Z= 0.1477 Tot= 0.5519 N-N= 1.440466453969D+02 E-N=-2.461432587045D+02 KE=-2.102706729752D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952675 -0.971439 3 O -0.926219 -0.941262 4 O -0.805961 -0.818321 5 O -0.751847 -0.777571 6 O -0.656490 -0.680199 7 O -0.619262 -0.613089 8 O -0.588257 -0.586490 9 O -0.530477 -0.499584 10 O -0.512345 -0.489808 11 O -0.501747 -0.505154 12 O -0.462288 -0.453820 13 O -0.461049 -0.480587 14 O -0.440217 -0.447708 15 O -0.429247 -0.457706 16 O -0.327550 -0.360860 17 O -0.325331 -0.354731 18 V 0.017323 -0.260069 19 V 0.030664 -0.254565 20 V 0.098262 -0.218326 21 V 0.184946 -0.168041 22 V 0.193660 -0.188138 23 V 0.209699 -0.151706 24 V 0.210095 -0.237066 25 V 0.216294 -0.211591 26 V 0.218230 -0.178883 27 V 0.224917 -0.243709 28 V 0.229014 -0.244549 29 V 0.234956 -0.245853 30 V 0.238252 -0.189016 31 V 0.239729 -0.207081 32 V 0.244454 -0.201747 33 V 0.244615 -0.228605 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102706729752D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C6H10|IA2514|19-Jan-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.2239742882,-1.4438165 559,0.5110589908|H,0.0332855114,-1.0367191663,1.4839673322|H,0.0144694 842,-2.4941733476,0.4087496594|C,-1.1695692543,-0.8485328502,-0.298429 3567|H,-1.6814772514,-1.4327105175,-1.0626683198|C,-1.3332384265,0.553 0397644,-0.305000538|C,-0.5511283669,1.3576376891,0.4978676756|H,-0.56 08073826,2.4336529146,0.3854377347|H,-1.9651906765,0.9964409845,-1.074 0390804|H,-0.2078279285,1.0298073866,1.4741283118|C,1.3664089094,0.853 4102475,-0.2383015825|H,1.8154386954,1.4692335565,0.5308309268|H,1.152 3145285,1.3801949622,-1.1603923092|C,1.5264017275,-0.5190272384,-0.231 9105203|H,1.4403537135,-1.0893255291,-1.148959623|H,2.1044990049,-1.00 78603006,0.5422496985||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602 |RMSD=3.871e-009|RMSF=4.434e-006|Dipole=0.2070102,0.0242889,0.0608454| PG=C01 [X(C6H10)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 14:24:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\labs\year_3\Comp_TS\exercise\ex1_TS_PM6_jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2239742882,-1.4438165559,0.5110589908 H,0,0.0332855114,-1.0367191663,1.4839673322 H,0,0.0144694842,-2.4941733476,0.4087496594 C,0,-1.1695692543,-0.8485328502,-0.2984293567 H,0,-1.6814772514,-1.4327105175,-1.0626683198 C,0,-1.3332384265,0.5530397644,-0.305000538 C,0,-0.5511283669,1.3576376891,0.4978676756 H,0,-0.5608073826,2.4336529146,0.3854377347 H,0,-1.9651906765,0.9964409845,-1.0740390804 H,0,-0.2078279285,1.0298073866,1.4741283118 C,0,1.3664089094,0.8534102475,-0.2383015825 H,0,1.8154386954,1.4692335565,0.5308309268 H,0,1.1523145285,1.3801949622,-1.1603923092 C,0,1.5264017275,-0.5190272384,-0.2319105203 H,0,1.4403537135,-1.0893255291,-1.148959623 H,0,2.1044990049,-1.0078603006,0.5422496985 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1145 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3327 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3797 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.115 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3328 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.2752 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3649 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7634 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9576 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.0598 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.932 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1409 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.713 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3416 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 120.7141 calculate D2E/DX2 analytically ! ! A10 A(4,6,9) 118.3407 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 120.141 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 120.9595 calculate D2E/DX2 analytically ! ! A13 A(6,7,10) 121.7675 calculate D2E/DX2 analytically ! ! A14 A(6,7,11) 99.9253 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 113.3679 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 102.0665 calculate D2E/DX2 analytically ! ! A17 A(7,10,12) 81.3755 calculate D2E/DX2 analytically ! ! A18 A(7,11,12) 89.6073 calculate D2E/DX2 analytically ! ! A19 A(7,11,13) 90.0666 calculate D2E/DX2 analytically ! ! A20 A(7,11,14) 109.8874 calculate D2E/DX2 analytically ! ! A21 A(10,11,13) 117.0449 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.6184 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2051 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9041 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6513 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8882 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.083 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.6157 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.6106 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 117.0644 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 73.4795 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6483 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.8994 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2025 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9581 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4824 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.7065 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.266 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9266 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.6329 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 176.9278 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 54.0654 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -60.137 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.0781 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.7843 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 175.0132 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 0.0016 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,9) 169.7463 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -169.7418 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,9) 0.0029 calculate D2E/DX2 analytically ! ! D17 D(4,6,7,8) 170.2509 calculate D2E/DX2 analytically ! ! D18 D(4,6,7,10) -33.4706 calculate D2E/DX2 analytically ! ! D19 D(4,6,7,11) 59.6134 calculate D2E/DX2 analytically ! ! D20 D(9,6,7,8) 0.6901 calculate D2E/DX2 analytically ! ! D21 D(9,6,7,10) 156.9687 calculate D2E/DX2 analytically ! ! D22 D(9,6,7,11) -109.9474 calculate D2E/DX2 analytically ! ! D23 D(6,7,10,12) 122.724 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,12) -79.3499 calculate D2E/DX2 analytically ! ! D25 D(6,7,11,12) -174.9953 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,13) 70.7995 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,14) -52.0588 calculate D2E/DX2 analytically ! ! D28 D(8,7,11,12) 60.153 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,13) -54.0522 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,14) -176.9105 calculate D2E/DX2 analytically ! ! D31 D(7,10,11,12) 123.369 calculate D2E/DX2 analytically ! ! D32 D(7,11,14,1) -0.01 calculate D2E/DX2 analytically ! ! D33 D(7,11,14,2) -26.1815 calculate D2E/DX2 analytically ! ! D34 D(7,11,14,15) 102.4729 calculate D2E/DX2 analytically ! ! D35 D(7,11,14,16) -102.0264 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) 26.1641 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,2) -0.0074 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) 128.647 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) -75.8523 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 101.9976 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 75.8261 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5195 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0188 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -102.473 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -128.6445 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0099 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5106 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 -0.223974 -1.443817 0.511059 2 1 0 0.033286 -1.036719 1.483967 3 1 0 0.014469 -2.494173 0.408750 4 6 0 -1.169569 -0.848533 -0.298429 5 1 0 -1.681477 -1.432711 -1.062668 6 6 0 -1.333238 0.553040 -0.305001 7 6 0 -0.551128 1.357638 0.497868 8 1 0 -0.560807 2.433653 0.385438 9 1 0 -1.965191 0.996441 -1.074039 10 1 0 -0.207828 1.029807 1.474128 11 6 0 1.366409 0.853410 -0.238302 12 1 0 1.815439 1.469234 0.530831 13 1 0 1.152315 1.380195 -1.160392 14 6 0 1.526402 -0.519027 -0.231911 15 1 0 1.440354 -1.089326 -1.148960 16 1 0 2.104499 -1.007860 0.542250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085570 0.000000 3 H 1.081930 1.811248 0.000000 4 C 1.379777 2.158521 2.147134 0.000000 5 H 2.145007 3.095573 2.483548 1.089667 0.000000 6 C 2.425666 2.755926 3.407530 1.411112 2.153726 7 C 2.820523 2.654595 3.894135 2.425644 3.391018 8 H 3.894099 3.688251 4.961346 3.407493 4.278046 9 H 3.391051 3.830280 4.278096 2.153721 2.445690 10 H 2.654539 2.080568 3.688209 2.755915 3.830271 11 C 2.892769 2.883751 3.667797 3.054736 3.898146 12 H 3.556045 3.219369 4.355111 3.869107 4.815490 13 H 3.558506 3.753177 4.332162 3.331869 3.994041 14 C 2.114487 2.332732 2.568577 2.716847 3.437363 15 H 2.377249 2.985785 2.536376 2.755555 3.141845 16 H 2.369139 2.275432 2.568107 3.384029 4.133990 6 7 8 9 10 6 C 0.000000 7 C 1.379736 0.000000 8 H 2.147105 1.081916 0.000000 9 H 1.089674 2.144977 2.483534 0.000000 10 H 2.158508 1.085547 1.811249 3.095577 0.000000 11 C 2.717125 2.114980 2.569121 3.437800 2.332757 12 H 3.384109 2.369426 2.568616 4.134283 2.275195 13 H 2.755695 2.377405 2.536563 3.142223 2.985541 14 C 3.054867 2.893195 3.668226 3.898338 2.883923 15 H 3.332033 3.558886 4.332482 3.994217 3.753374 16 H 3.869403 3.556671 4.355739 4.815806 3.219836 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.083324 1.818763 0.000000 14 C 1.381746 2.149069 2.146873 0.000000 15 H 2.146855 3.083603 2.486288 1.083339 0.000000 16 H 2.149038 2.493929 3.083578 1.082810 1.818767 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 0.377532 1.410667 0.509738 2 1 0 0.062603 1.040203 1.480324 3 1 0 0.262353 2.480936 0.400969 4 6 0 1.259225 0.707285 -0.285030 5 1 0 1.844656 1.225466 -1.044064 6 6 0 1.261316 -0.703825 -0.285060 7 6 0 0.381727 -1.409853 0.509621 8 1 0 0.269540 -2.480405 0.400652 9 1 0 1.848329 -1.220222 -1.044098 10 1 0 0.065485 -1.040364 1.480127 11 6 0 -1.455608 -0.692761 -0.254002 12 1 0 -1.982271 -1.249557 0.510875 13 1 0 -1.291214 -1.244848 -1.171479 14 6 0 -1.457384 0.688984 -0.254012 15 1 0 -1.294560 1.241438 -1.171567 16 1 0 -1.985763 1.244370 0.510736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992263 3.8660880 2.4555798 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.713431183981 2.665774220374 0.963265037990 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.118302488832 1.965698091579 2.797407291172 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 0.495775534444 4.688289107688 0.757721468182 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 2.379589562499 1.336575640210 -0.538628176158 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 3.485895057313 2.315794419405 -1.972995708181 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 C6 Shell 6 SP 6 bf 12 - 15 2.383542558717 -1.330036314447 -0.538685315287 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 C7 Shell 7 SP 6 bf 16 - 19 0.721358592486 -2.664235799157 0.963043687730 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.509356437214 -4.687287076577 0.757122892272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.492836527399 -2.305884690885 -1.973059194217 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.123747991873 -1.966002425508 2.797033874987 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.750701082600 -1.309129094732 -0.479994565598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.745948941408 -2.361319583290 0.965413234262 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.440039913305 -2.352421845434 -2.213775214012 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 C14 Shell 14 SP 6 bf 29 - 32 -2.754056331596 1.301991089588 -0.480013834452 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 H15 Shell 15 S 6 bf 33 - 33 -2.446363118892 2.345977576364 -2.213940761421 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 H16 Shell 16 S 6 bf 34 - 34 -3.752548964394 2.351517975635 0.965151111609 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 144.0466453969 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:\Desktop\labs\year_3\Comp_TS\exercise\ex1_TS_PM6_jmol.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) = 0.112860185696 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.13D-08 Max=4.43D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=1.77D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 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 0.34939 -0.08902 0.47062 0.36866 -0.04137 2 1PX 0.04161 -0.11789 0.05609 -0.05861 -0.16483 3 1PY -0.09839 0.03965 0.01120 0.08486 0.02286 4 1PZ -0.05785 0.03543 -0.05757 0.12104 0.05064 5 2 H 1S 0.16154 -0.00764 0.17524 0.23628 0.03391 6 3 H 1S 0.12147 -0.01615 0.22681 0.21651 0.00736 7 4 C 1S 0.42077 -0.30385 0.28800 -0.26965 -0.18317 8 1PX -0.08909 -0.01600 -0.08340 -0.15020 -0.01582 9 1PY -0.06864 0.06953 0.20450 0.20370 -0.12117 10 1PZ 0.05899 -0.01158 0.06470 0.17738 -0.00876 11 5 H 1S 0.13872 -0.12355 0.13526 -0.18307 -0.11907 12 6 C 1S 0.42076 -0.30419 -0.28769 -0.26959 0.18322 13 1PX -0.08928 -0.01568 0.08283 -0.14961 0.01623 14 1PY 0.06838 -0.06934 0.20482 -0.20420 -0.12111 15 1PZ 0.05899 -0.01166 -0.06468 0.17737 0.00865 16 7 C 1S 0.34933 -0.08961 -0.47054 0.36869 0.04128 17 1PX 0.04134 -0.11779 -0.05598 -0.05836 0.16474 18 1PY 0.09852 -0.03999 0.01105 -0.08504 0.02329 19 1PZ -0.05783 0.03552 0.05755 0.12100 -0.05074 20 8 H 1S 0.12144 -0.01643 -0.22679 0.21652 -0.00736 21 9 H 1S 0.13872 -0.12371 -0.13512 -0.18304 0.11915 22 10 H 1S 0.16152 -0.00785 -0.17525 0.23629 -0.03405 23 11 C 1S 0.27702 0.50611 -0.11967 -0.12807 -0.40899 24 1PX 0.04584 -0.04504 -0.03288 0.05749 0.03655 25 1PY 0.06293 0.14401 0.08502 -0.08303 0.27850 26 1PZ 0.01256 -0.00510 -0.01091 0.06218 0.00317 27 12 H 1S 0.11320 0.21063 -0.07946 -0.01908 -0.28971 28 13 H 1S 0.11891 0.19658 -0.08220 -0.05945 -0.27196 29 14 C 1S 0.27706 0.50625 0.11903 -0.12795 0.40900 30 1PX 0.04601 -0.04465 0.03276 0.05728 -0.03735 31 1PY -0.06278 -0.14403 0.08531 0.08327 0.27838 32 1PZ 0.01256 -0.00509 0.01094 0.06221 -0.00321 33 15 H 1S 0.11893 0.19668 0.08194 -0.05938 0.27196 34 16 H 1S 0.11322 0.21073 0.07919 -0.01901 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23979 0.06013 -0.00926 -0.00422 0.02883 2 1PX 0.15005 0.01499 -0.08325 -0.24098 -0.00976 3 1PY -0.11891 0.34627 0.09860 0.04785 0.04845 4 1PZ -0.25306 -0.15532 0.15880 0.30678 0.14805 5 2 H 1S -0.24396 -0.14803 0.10460 0.23682 0.10556 6 3 H 1S -0.18738 0.26316 0.05770 0.03530 0.03348 7 4 C 1S 0.28060 0.00135 0.02509 -0.01991 -0.01970 8 1PX 0.07020 0.12980 0.20773 0.18690 0.14005 9 1PY 0.16677 0.29742 -0.03767 -0.28585 0.05545 10 1PZ -0.11743 -0.23162 -0.13233 -0.16009 -0.07063 11 5 H 1S 0.25963 0.24389 0.13835 0.04718 0.10210 12 6 C 1S -0.28060 0.00139 0.02501 -0.01986 -0.01986 13 1PX -0.07073 0.13069 0.20758 0.18606 0.14053 14 1PY 0.16649 -0.29705 0.03833 0.28639 -0.05505 15 1PZ 0.11738 -0.23167 -0.13228 -0.16008 -0.07108 16 7 C 1S 0.23982 0.06007 -0.00919 -0.00422 0.02872 17 1PX -0.14976 0.01601 -0.08298 -0.24088 -0.00983 18 1PY -0.11944 -0.34617 -0.09887 -0.04848 -0.04965 19 1PZ 0.25296 -0.15542 0.15883 0.30679 0.14772 20 8 H 1S 0.18745 0.26311 0.05774 0.03522 0.03431 21 9 H 1S -0.25959 0.24394 0.13826 0.04723 0.10237 22 10 H 1S 0.24390 -0.14808 0.10466 0.23687 0.10507 23 11 C 1S -0.14380 0.01041 -0.00306 -0.02076 0.02205 24 1PX 0.03172 -0.00550 -0.20012 0.11011 0.11501 25 1PY 0.09371 -0.09576 -0.04491 -0.19072 0.56152 26 1PZ 0.04963 -0.13629 0.42619 -0.22203 -0.02999 27 12 H 1S -0.07770 -0.02114 0.28215 -0.07455 -0.25527 28 13 H 1S -0.12469 0.11918 -0.24210 0.19876 -0.17002 29 14 C 1S 0.14381 0.01028 -0.00304 -0.02074 0.02210 30 1PX -0.03196 -0.00572 -0.20027 0.10958 0.11649 31 1PY 0.09362 0.09567 0.04442 0.19101 -0.56121 32 1PZ -0.04981 -0.13627 0.42617 -0.22199 -0.02983 33 15 H 1S 0.12479 0.11909 -0.24207 0.19874 -0.17009 34 16 H 1S 0.07762 -0.02121 0.28217 -0.07452 -0.25517 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05070 -0.00719 0.05266 0.00574 0.01051 2 1PX -0.08815 0.31270 0.11472 0.07386 0.10589 3 1PY 0.48460 -0.04595 0.01139 0.33007 0.05698 4 1PZ -0.11743 0.22721 -0.29404 -0.03743 -0.23675 5 2 H 1S -0.18657 0.09190 -0.20017 -0.15857 -0.18448 6 3 H 1S 0.34737 -0.08512 0.05350 0.26974 0.06250 7 4 C 1S -0.06369 0.02330 -0.06552 0.04695 -0.02029 8 1PX 0.14296 0.28510 -0.25029 0.04285 -0.14719 9 1PY 0.00439 0.18532 -0.02515 -0.38702 0.00528 10 1PZ -0.20138 0.27563 0.20747 0.19851 0.13751 11 5 H 1S 0.12707 0.05525 -0.27241 -0.22257 -0.16184 12 6 C 1S 0.06365 0.02288 0.06563 0.04698 0.02028 13 1PX -0.14262 0.28417 0.25210 0.04183 0.14715 14 1PY 0.00372 -0.18432 -0.02565 0.38714 0.00548 15 1PZ 0.20128 0.27676 -0.20589 0.19834 -0.13757 16 7 C 1S 0.05076 -0.00685 -0.05271 0.00573 -0.01050 17 1PX 0.08682 0.31309 -0.11294 0.07461 -0.10609 18 1PY 0.48477 0.04672 0.01141 -0.32975 0.05683 19 1PZ 0.11784 0.22541 0.29539 -0.03727 0.23673 20 8 H 1S -0.34733 -0.08477 -0.05410 0.26965 -0.06264 21 9 H 1S -0.12682 0.05368 0.27284 -0.22238 0.16196 22 10 H 1S 0.18680 0.09064 0.20077 -0.15840 0.18452 23 11 C 1S 0.02238 0.01004 -0.00106 0.00359 -0.00034 24 1PX -0.00015 -0.30278 -0.11996 -0.16853 0.15855 25 1PY -0.00285 -0.03454 0.00159 0.10843 0.00116 26 1PZ 0.04543 -0.19030 0.26929 -0.04930 -0.37577 27 12 H 1S 0.03467 0.02435 0.20550 -0.00888 -0.28240 28 13 H 1S -0.02469 0.09224 -0.19952 -0.03130 0.27942 29 14 C 1S -0.02233 0.01003 0.00113 0.00355 0.00034 30 1PX 0.00040 -0.30368 0.11832 -0.16831 -0.15852 31 1PY -0.00421 0.03375 0.00209 -0.10888 0.00077 32 1PZ -0.04551 -0.18878 -0.27033 -0.04925 0.37581 33 15 H 1S 0.02427 0.09114 0.20003 -0.03134 -0.27945 34 16 H 1S -0.03527 0.02563 -0.20536 -0.00880 0.28241 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S 0.05693 -0.04529 -0.08128 -0.01837 0.04930 2 1PX -0.46715 0.04169 0.47959 -0.02930 -0.34793 3 1PY -0.16015 0.04053 0.14534 0.00666 -0.09874 4 1PZ -0.26494 -0.03882 0.28365 -0.02096 -0.17998 5 2 H 1S 0.00524 -0.09715 0.01217 -0.07275 -0.01733 6 3 H 1S -0.04119 0.00927 0.00711 -0.00187 0.02129 7 4 C 1S 0.00058 0.00638 -0.00427 0.01677 0.05369 8 1PX -0.20168 0.34463 -0.22942 0.34317 0.30369 9 1PY -0.03529 0.02283 -0.04771 0.00970 0.00334 10 1PZ -0.24993 0.30018 -0.20955 0.29212 0.29857 11 5 H 1S 0.05363 -0.00739 -0.03353 -0.01105 -0.00100 12 6 C 1S -0.00039 0.00638 -0.00423 -0.01678 -0.05367 13 1PX 0.21143 0.33882 -0.22837 -0.34403 -0.30366 14 1PY -0.03525 -0.02085 0.04699 0.00888 0.00243 15 1PZ 0.25831 0.29307 -0.20856 -0.29293 -0.29853 16 7 C 1S -0.05812 -0.04365 -0.08130 0.01806 -0.04921 17 1PX 0.46872 0.02878 0.47999 0.03118 0.34798 18 1PY -0.15997 -0.03599 -0.14406 0.00618 -0.09770 19 1PZ 0.26387 -0.04621 0.28368 0.02211 0.17988 20 8 H 1S 0.04145 0.00818 0.00707 0.00184 -0.02129 21 9 H 1S -0.05384 -0.00592 -0.03357 0.01091 0.00101 22 10 H 1S -0.00800 -0.09695 0.01188 0.07277 0.01733 23 11 C 1S 0.02660 0.07473 0.04549 -0.06999 0.05844 24 1PX -0.21128 0.48050 0.21520 -0.48688 0.34848 25 1PY -0.02439 -0.09904 -0.04200 0.06955 -0.05583 26 1PZ -0.10637 0.18727 0.09124 -0.19682 0.14641 27 12 H 1S 0.05229 0.00936 0.04844 0.04313 0.00078 28 13 H 1S 0.07599 0.02246 0.04268 0.03136 -0.00197 29 14 C 1S -0.02450 0.07550 0.04523 0.07024 -0.05853 30 1PX 0.22458 0.47404 0.21301 0.48746 -0.34847 31 1PY -0.02099 0.10095 0.04230 0.07104 -0.05680 32 1PZ 0.11150 0.18426 0.09043 0.19718 -0.14651 33 15 H 1S -0.07534 0.02453 0.04281 -0.03121 0.00194 34 16 H 1S -0.05206 0.01082 0.04865 -0.04299 -0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.03957 -0.14404 0.02921 -0.01861 0.14547 2 1PX -0.13041 -0.22036 0.00104 -0.00925 0.11007 3 1PY 0.22577 0.08888 0.00195 0.03995 -0.40393 4 1PZ 0.02707 0.31197 0.00557 -0.01828 0.07979 5 2 H 1S 0.07517 -0.20596 -0.01959 0.03858 -0.28603 6 3 H 1S -0.24694 0.04566 -0.02660 -0.02827 0.29822 7 4 C 1S -0.14339 0.07223 0.00625 0.02408 -0.24222 8 1PX -0.05805 -0.29682 -0.00660 -0.00120 0.07264 9 1PY 0.56917 0.06169 -0.03703 0.01716 -0.15050 10 1PZ 0.04743 0.29519 -0.00632 0.00457 -0.06980 11 5 H 1S -0.11071 0.31077 0.01453 -0.02073 0.16612 12 6 C 1S 0.14346 0.07201 -0.00625 0.02406 -0.24176 13 1PX 0.05622 -0.29657 0.00666 -0.00114 0.07198 14 1PY 0.56930 -0.06281 -0.03700 -0.01728 0.15090 15 1PZ -0.04728 0.29514 0.00634 0.00459 -0.06963 16 7 C 1S 0.03951 -0.14396 -0.02918 -0.01870 0.14523 17 1PX 0.12966 -0.22008 -0.00106 -0.00913 0.10870 18 1PY 0.22603 -0.08963 0.00192 -0.03994 0.40409 19 1PZ -0.02691 0.31180 -0.00551 -0.01830 0.08001 20 8 H 1S 0.24690 0.04549 0.02655 -0.02816 0.29829 21 9 H 1S 0.11081 0.31077 -0.01448 -0.02076 0.16605 22 10 H 1S -0.07521 -0.20584 0.01954 0.03861 -0.28603 23 11 C 1S 0.01088 0.00310 0.20523 -0.02459 0.01624 24 1PX 0.00021 0.01141 0.06705 0.17218 0.00052 25 1PY 0.02358 -0.00187 0.62751 0.02255 -0.01610 26 1PZ 0.00050 -0.00453 0.02666 -0.39920 -0.04764 27 12 H 1S 0.00906 0.00536 0.16477 0.41262 0.02795 28 13 H 1S 0.00329 -0.00749 0.16724 -0.36540 -0.06327 29 14 C 1S -0.01087 0.00310 -0.20505 -0.02527 0.01616 30 1PX -0.00028 0.01143 -0.06929 0.17215 0.00044 31 1PY 0.02359 0.00186 0.62746 -0.02006 0.01631 32 1PZ -0.00048 -0.00453 -0.02538 -0.39943 -0.04768 33 15 H 1S -0.00328 -0.00745 -0.16612 -0.36606 -0.06334 34 16 H 1S -0.00909 0.00537 -0.16622 0.41223 0.02792 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21329 -0.16703 0.39969 0.00821 -0.18658 2 1PX 0.23200 0.01920 -0.04607 0.01078 0.05122 3 1PY -0.03816 0.11575 0.14276 0.01537 -0.36973 4 1PZ -0.34141 -0.15126 0.14483 0.01114 0.00806 5 2 H 1S 0.20155 0.31427 -0.32117 0.00315 0.02442 6 3 H 1S -0.14869 -0.00120 -0.38456 -0.00005 0.43427 7 4 C 1S -0.35213 0.34022 -0.00598 0.07375 -0.15103 8 1PX 0.24862 0.13165 0.05841 0.04251 0.07830 9 1PY -0.03081 -0.05516 -0.03323 0.00479 0.28485 10 1PZ -0.17382 -0.15558 -0.08062 -0.07035 -0.10179 11 5 H 1S 0.04825 -0.39967 -0.05201 -0.11418 -0.11076 12 6 C 1S 0.35227 -0.34040 -0.00657 -0.07379 0.15174 13 1PX -0.24872 -0.13155 0.05823 -0.04258 -0.07897 14 1PY -0.03162 -0.05545 0.03314 0.00469 0.28407 15 1PZ 0.17403 0.15567 -0.08045 0.07040 0.10148 16 7 C 1S -0.21337 0.16672 0.39965 -0.00842 0.18665 17 1PX -0.23205 -0.01945 -0.04567 -0.01073 -0.05052 18 1PY -0.03932 0.11592 -0.14251 0.01538 -0.36979 19 1PZ 0.34142 0.15103 0.14479 -0.01123 -0.00755 20 8 H 1S 0.14832 0.00162 -0.38423 0.00024 -0.43423 21 9 H 1S -0.04813 0.39992 -0.05156 0.11427 0.10981 22 10 H 1S -0.20141 -0.31397 -0.32129 -0.00295 -0.02495 23 11 C 1S -0.00710 0.08895 0.09918 -0.47068 0.02688 24 1PX 0.01919 -0.03852 -0.02238 0.13199 0.00492 25 1PY -0.00760 0.02376 -0.06802 -0.03103 0.04021 26 1PZ 0.00278 0.01454 -0.01956 -0.06241 -0.02917 27 12 H 1S 0.00308 -0.07163 -0.07823 0.40764 0.02318 28 13 H 1S 0.00441 -0.03591 -0.10354 0.25284 -0.01896 29 14 C 1S 0.00712 -0.08901 0.09926 0.47091 -0.02670 30 1PX -0.01919 0.03848 -0.02263 -0.13200 -0.00504 31 1PY -0.00765 0.02382 0.06784 -0.03121 0.04032 32 1PZ -0.00274 -0.01450 -0.01959 0.06229 0.02913 33 15 H 1S -0.00440 0.03599 -0.10354 -0.25314 0.01877 34 16 H 1S -0.00313 0.07167 -0.07825 -0.40782 -0.02332 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09221 -0.00090 0.10190 0.31154 2 1PX 0.12644 -0.00479 -0.04619 -0.02329 3 1PY 0.14301 0.02434 -0.01146 -0.08964 4 1PZ -0.22863 -0.01029 0.05706 0.17352 5 2 H 1S 0.17194 0.01563 -0.12862 -0.38420 6 3 H 1S -0.19870 -0.02453 -0.06165 -0.10413 7 4 C 1S -0.29837 0.01268 0.01763 0.06275 8 1PX -0.06769 -0.01018 0.03868 0.19788 9 1PY -0.24324 -0.02369 0.01514 0.05236 10 1PZ 0.12815 0.01392 -0.02888 -0.26125 11 5 H 1S 0.39633 0.01081 -0.05161 -0.28372 12 6 C 1S -0.29803 -0.01260 0.01757 -0.06274 13 1PX -0.06845 0.01045 0.03839 -0.19812 14 1PY 0.24366 -0.02373 -0.01483 0.05175 15 1PZ 0.12824 -0.01408 -0.02845 0.26131 16 7 C 1S 0.09265 0.00144 0.10155 -0.31182 17 1PX 0.12685 0.00449 -0.04625 0.02366 18 1PY -0.14343 0.02443 0.01111 -0.08961 19 1PZ -0.22881 0.01057 0.05684 -0.17366 20 8 H 1S -0.19968 0.02423 -0.06165 0.10426 21 9 H 1S 0.39642 -0.01107 -0.05112 0.28378 22 10 H 1S 0.17204 -0.01630 -0.12817 0.38454 23 11 C 1S -0.04508 0.10667 -0.35960 0.06495 24 1PX 0.00373 0.16414 0.05150 0.01037 25 1PY 0.03327 0.00620 0.27305 -0.01631 26 1PZ 0.00743 -0.45111 0.04865 0.00109 27 12 H 1S 0.04088 0.27199 0.33083 -0.05611 28 13 H 1S 0.04564 -0.42541 0.37544 -0.05688 29 14 C 1S -0.04513 -0.10857 -0.35879 -0.06461 30 1PX 0.00382 -0.16382 0.05304 -0.01037 31 1PY -0.03319 0.00434 -0.27281 -0.01607 32 1PZ 0.00751 0.45122 0.04635 -0.00114 33 15 H 1S 0.04568 0.42725 0.37303 0.05652 34 16 H 1S 0.04084 -0.27010 0.33196 0.05577 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03123 0.98515 3 1PY 0.03044 0.00278 1.08814 4 1PZ 0.03544 -0.02433 -0.04797 1.07114 5 2 H 1S 0.55216 -0.24629 -0.30688 0.70773 0.85080 6 3 H 1S 0.55286 -0.07393 0.80664 -0.10557 -0.00635 7 4 C 1S 0.29853 0.33440 -0.25561 -0.27035 0.00167 8 1PX -0.36449 0.19537 0.34450 0.51685 0.02995 9 1PY 0.23828 0.30700 -0.06554 -0.17999 -0.00602 10 1PZ 0.25172 0.62784 -0.12679 0.07687 0.00069 11 5 H 1S -0.01270 -0.01420 0.00700 0.02011 0.07758 12 6 C 1S -0.00276 -0.00243 0.01311 -0.00890 -0.01653 13 1PX -0.00707 0.00222 0.01873 -0.01476 -0.03879 14 1PY -0.00749 -0.02568 0.01551 0.00067 -0.01714 15 1PZ -0.01580 -0.02079 0.00111 -0.01488 -0.03440 16 7 C 1S -0.03375 0.04132 0.02951 0.01849 0.00452 17 1PX 0.04144 -0.22928 -0.07261 -0.12800 -0.00089 18 1PY -0.02940 0.07188 0.02696 0.04441 0.01641 19 1PZ 0.01852 -0.12790 -0.04477 -0.11509 0.00242 20 8 H 1S 0.01342 -0.01320 -0.00997 -0.00218 0.00059 21 9 H 1S 0.03982 0.05915 -0.02659 -0.02001 0.00759 22 10 H 1S 0.00452 -0.00083 -0.01640 0.00242 0.04883 23 11 C 1S -0.00427 -0.00869 0.00407 -0.01254 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16 7 C 1S 0.01343 -0.00276 -0.00710 0.00747 -0.01580 17 1PX -0.01324 -0.00239 0.00220 0.02564 -0.02079 18 1PY 0.00994 -0.01312 -0.01878 0.01553 -0.00117 19 1PZ -0.00218 -0.00891 -0.01477 -0.00071 -0.01490 20 8 H 1S 0.00219 0.04892 0.00320 -0.06705 0.00972 21 9 H 1S -0.01274 -0.01954 -0.00769 0.01994 -0.01000 22 10 H 1S 0.00060 -0.01653 -0.03885 0.01702 -0.03440 23 11 C 1S 0.00903 -0.00625 0.03932 0.00585 0.02948 24 1PX -0.00547 -0.01330 0.21625 0.02355 0.17266 25 1PY 0.01367 0.00010 -0.02902 -0.00579 -0.02440 26 1PZ -0.00215 -0.00548 0.08628 0.01122 0.06743 27 12 H 1S -0.00197 0.00203 -0.00864 -0.00213 -0.00719 28 13 H 1S -0.00233 0.00161 -0.00248 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 0.02101 0.00432 0.02367 30 1PX -0.00255 -0.00221 -0.00773 0.00046 -0.01326 31 1PY 0.00106 -0.00068 0.02386 0.00602 0.02094 32 1PZ -0.00025 0.00571 0.00272 0.00785 0.00325 33 15 H 1S 0.00618 0.00072 0.02824 0.00433 0.02079 34 16 H 1S 0.00681 0.00802 0.03161 0.00800 0.03355 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX -0.00763 0.05282 1.00962 14 1PY -0.01996 -0.02891 -0.02690 0.99300 15 1PZ -0.01001 -0.03461 -0.00529 0.02303 1.05068 16 7 C 1S 0.03982 0.29855 -0.36374 -0.23939 0.25175 17 1PX 0.05908 0.33365 0.19733 -0.30626 0.62748 18 1PY 0.02676 0.25662 -0.34380 -0.06748 0.12859 19 1PZ -0.02000 -0.27033 0.51635 0.18149 0.07699 20 8 H 1S -0.01274 -0.01343 0.01602 0.00254 -0.00267 21 9 H 1S -0.01510 0.56720 0.42612 -0.37941 -0.56411 22 10 H 1S 0.00759 0.00167 0.02992 0.00611 0.00069 23 11 C 1S 0.00346 -0.00181 0.02102 -0.00426 0.02366 24 1PX 0.00330 -0.00221 -0.00764 -0.00051 -0.01318 25 1PY -0.00006 0.00068 -0.02390 0.00595 -0.02097 26 1PZ 0.00160 0.00571 0.00272 -0.00784 0.00323 27 12 H 1S 0.00247 0.00801 0.03160 -0.00790 0.03350 28 13 H 1S 0.00308 0.00072 0.02823 -0.00425 0.02079 29 14 C 1S 0.00421 -0.00625 0.03934 -0.00573 0.02949 30 1PX 0.02530 -0.01329 0.21606 -0.02288 0.17246 31 1PY 0.00146 -0.00014 0.02961 -0.00577 0.02486 32 1PZ 0.00861 -0.00548 0.08625 -0.01096 0.06738 33 15 H 1S 0.00670 0.00161 -0.00247 -0.00099 -0.00104 34 16 H 1S 0.00014 0.00204 -0.00865 0.00210 -0.00719 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX -0.03115 0.98523 18 1PY -0.03054 -0.00308 1.08812 19 1PZ 0.03544 -0.02444 0.04789 1.07118 20 8 H 1S 0.55287 -0.07166 -0.80682 -0.10570 0.86534 21 9 H 1S -0.01270 -0.01418 -0.00704 0.02011 -0.01991 22 10 H 1S 0.55217 -0.24734 0.30611 0.70769 -0.00634 23 11 C 1S 0.01370 -0.10899 0.04808 -0.06667 -0.00498 24 1PX 0.13449 -0.40007 0.14854 -0.22204 -0.00257 25 1PY -0.01923 0.08525 -0.01702 0.04960 -0.00106 26 1PZ 0.04800 -0.17382 0.05771 -0.09426 -0.00025 27 12 H 1S -0.00044 -0.02488 0.00036 -0.01253 0.00681 28 13 H 1S 0.00667 -0.01390 0.00270 -0.01080 0.00619 29 14 C 1S -0.00427 -0.00868 -0.00409 -0.01255 0.00903 30 1PX -0.03244 0.00873 -0.00739 -0.01815 -0.00540 31 1PY -0.00096 -0.02249 0.01013 -0.01458 -0.01366 32 1PZ -0.01398 0.00304 -0.00282 -0.00979 -0.00213 33 15 H 1S 0.00882 -0.03342 0.01337 -0.01842 -0.00233 34 16 H 1S 0.00897 -0.03443 0.01413 -0.02080 -0.00197 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.07759 0.85079 23 11 C 1S 0.00421 0.00532 1.11901 24 1PX 0.02531 0.02226 -0.01104 1.02283 25 1PY -0.00139 0.00137 -0.05839 0.00964 1.02278 26 1PZ 0.00860 0.01237 -0.00607 -0.03902 0.00810 27 12 H 1S 0.00014 0.00611 0.55474 -0.38323 -0.39910 28 13 H 1S 0.00669 0.00104 0.55445 0.14486 -0.39636 29 14 C 1S 0.00346 -0.00851 0.30558 0.07338 0.49441 30 1PX 0.00329 -0.05381 0.07458 0.66169 -0.05007 31 1PY 0.00007 -0.00742 -0.49424 0.05351 -0.64641 32 1PZ 0.00160 -0.01924 0.03027 0.22474 -0.01979 33 15 H 1S 0.00308 0.00253 -0.00745 -0.01684 -0.01204 34 16 H 1S 0.00247 0.00585 -0.00971 -0.01902 -0.01502 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59523 0.86255 28 13 H 1S -0.69510 -0.01059 0.85614 29 14 C 1S 0.03029 -0.00971 -0.00745 1.11900 30 1PX 0.22466 -0.01902 -0.01685 -0.01118 1.02286 31 1PY 0.02040 0.01498 0.01201 0.05836 -0.00965 32 1PZ 0.19351 -0.01896 0.00265 -0.00607 -0.03901 33 15 H 1S 0.00264 0.07692 -0.02617 0.55444 0.14375 34 16 H 1S -0.01897 -0.02606 0.07692 0.55472 -0.38443 31 32 33 34 31 1PY 1.02273 32 1PZ -0.00820 1.11572 33 15 H 1S 0.39669 -0.69515 0.85615 34 16 H 1S 0.39809 0.59515 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98515 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07114 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 0.86534 7 4 C 1S 0.00000 1.10057 8 1PX 0.00000 0.00000 1.00949 9 1PY 0.00000 0.00000 0.00000 0.99317 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00962 14 1PY 0.00000 0.00000 0.00000 0.99300 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 7 C 1S 1.12397 17 1PX 0.00000 0.98523 18 1PY 0.00000 0.00000 1.08812 19 1PZ 0.00000 0.00000 0.00000 1.07118 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 9 H 1S 0.86250 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 1PZ 1.11573 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 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 1PY 1.02273 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98515 3 1PY 1.08814 4 1PZ 1.07114 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10057 8 1PX 1.00949 9 1PY 0.99317 10 1PZ 1.05072 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00962 14 1PY 0.99300 15 1PZ 1.05068 16 7 C 1S 1.12397 17 1PX 0.98523 18 1PY 1.08812 19 1PZ 1.07118 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02278 26 1PZ 1.11573 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11900 30 1PX 1.02286 31 1PY 1.02273 32 1PZ 1.11572 33 15 H 1S 0.85615 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268397 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865345 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153946 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862501 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850787 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280349 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856141 0.000000 0.000000 0.000000 14 C 0.000000 4.280307 0.000000 0.000000 15 H 0.000000 0.000000 0.856146 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268397 2 H 0.149203 3 H 0.134655 4 C -0.153946 5 H 0.137506 6 C -0.153856 7 C -0.268497 8 H 0.134665 9 H 0.137499 10 H 0.149213 11 C -0.280349 12 H 0.137447 13 H 0.143859 14 C -0.280307 15 H 0.143854 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015462 4 C -0.016440 6 C -0.016357 7 C 0.015381 11 C 0.000956 14 C 0.000998 APT charges: 1 1 C -0.219651 2 H 0.122221 3 H 0.154932 4 C -0.194514 5 H 0.154292 6 C -0.194207 7 C -0.219871 8 H 0.154924 9 H 0.154259 10 H 0.122242 11 C -0.303763 12 H 0.150689 13 H 0.135708 14 C -0.303740 15 H 0.135703 16 H 0.150701 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057502 4 C -0.040222 6 C -0.039948 7 C 0.057294 11 C -0.017366 14 C -0.017336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0004 Z= 0.1477 Tot= 0.5519 N-N= 1.440466453969D+02 E-N=-2.461432587034D+02 KE=-2.102706729804D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057659 -1.075205 2 O -0.952675 -0.971439 3 O -0.926219 -0.941262 4 O -0.805961 -0.818321 5 O -0.751847 -0.777571 6 O -0.656490 -0.680199 7 O -0.619262 -0.613089 8 O -0.588257 -0.586490 9 O -0.530477 -0.499584 10 O -0.512345 -0.489808 11 O -0.501747 -0.505154 12 O -0.462288 -0.453820 13 O -0.461049 -0.480587 14 O -0.440217 -0.447708 15 O -0.429247 -0.457706 16 O -0.327550 -0.360860 17 O -0.325331 -0.354731 18 V 0.017323 -0.260069 19 V 0.030664 -0.254565 20 V 0.098262 -0.218326 21 V 0.184946 -0.168041 22 V 0.193660 -0.188138 23 V 0.209699 -0.151706 24 V 0.210095 -0.237066 25 V 0.216294 -0.211591 26 V 0.218230 -0.178883 27 V 0.224917 -0.243709 28 V 0.229014 -0.244549 29 V 0.234956 -0.245853 30 V 0.238252 -0.189016 31 V 0.239729 -0.207081 32 V 0.244454 -0.201747 33 V 0.244615 -0.228605 34 V 0.249277 -0.209640 Total kinetic energy from orbitals=-2.102706729804D+01 Exact polarizability: 62.763 -0.007 67.155 -6.715 -0.011 33.557 Approx polarizability: 52.480 -0.008 60.149 -7.644 -0.012 24.970 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 --- -948.6719 -2.7322 -1.1854 -0.1845 -0.0063 2.4301 Low frequencies --- 3.6429 145.0377 200.5346 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132321 4.9020935 3.6315552 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 -- -948.6719 145.0377 200.5346 Red. masses -- 6.8312 2.0454 4.7267 Frc consts -- 3.6222 0.0254 0.1120 IR Inten -- 15.7258 0.5776 2.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 3 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 5 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 7 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 8 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 9 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 13 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 15 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 16 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.2922 355.0551 406.8571 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4117 0.6350 1.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 2 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 3 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 5 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 8 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 9 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 10 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.28 0.02 0.13 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 13 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 14 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 16 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.4320 592.4143 661.9907 Red. masses -- 3.6313 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5579 3.2324 5.9939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 1 -0.01 0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 3 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 4 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 7 6 0.09 0.02 0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 8 1 0.09 0.02 0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 9 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 10 1 0.01 0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 11 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 0.08 0.29 13 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 14 6 0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.05 0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 16 1 0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9462 796.7910 863.1635 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7777 0.0023 9.0553 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 3 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 4 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 7 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 8 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 9 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 10 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 13 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 14 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 16 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9706 924.2176 927.0302 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9016 26.7719 0.8786 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 3 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 5 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 7 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 8 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 9 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 13 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 15 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 16 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.7006 973.5375 1035.6175 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4567 2.0764 0.7641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 2 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 3 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 4 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 5 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 8 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 9 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 13 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 16 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 19 20 21 A A A Frequencies -- 1047.8457 1092.2820 1092.6880 Red. masses -- 1.4826 1.2165 1.3277 Frc consts -- 0.9591 0.8551 0.9340 IR Inten -- 10.1485 108.2732 5.1928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.05 0.01 0.04 -0.07 -0.04 -0.04 2 1 0.15 -0.31 -0.10 -0.27 -0.03 -0.09 0.38 0.14 0.17 3 1 -0.39 0.05 0.28 -0.20 -0.03 -0.13 0.36 0.04 0.12 4 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 0.01 0.01 5 1 -0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 0.07 0.04 6 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 0.02 0.00 7 6 0.01 0.10 0.04 0.07 -0.02 0.05 0.05 -0.03 0.03 8 1 0.39 0.05 -0.28 -0.30 0.04 -0.16 -0.27 0.02 -0.07 9 1 0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 0.09 -0.04 10 1 -0.15 -0.31 0.10 -0.38 0.07 -0.13 -0.26 0.12 -0.13 11 6 0.03 0.00 0.01 0.06 -0.01 0.02 0.08 -0.01 0.02 12 1 -0.13 0.01 -0.08 -0.34 0.09 -0.18 -0.21 0.08 -0.10 13 1 -0.20 0.04 -0.05 -0.42 0.08 -0.12 -0.27 0.00 -0.05 14 6 -0.03 0.00 -0.01 0.03 0.01 0.02 -0.09 -0.01 -0.02 15 1 0.20 0.04 0.05 -0.30 -0.08 -0.09 0.40 0.03 0.09 16 1 0.13 0.02 0.08 -0.26 -0.06 -0.13 0.31 0.10 0.16 22 23 24 A A A Frequencies -- 1132.4218 1176.4488 1247.8546 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3243 3.2344 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 2 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 3 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 5 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 8 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 9 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 10 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 13 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 16 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0815 1306.1395 1324.1653 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1903 0.3233 23.8823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 3 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 4 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 5 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 6 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 7 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 -0.16 -0.02 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 9 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 10 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 13 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 16 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2341 1388.7159 1444.0109 Red. masses -- 1.1035 2.1698 3.9010 Frc consts -- 1.1470 2.4655 4.7926 IR Inten -- 9.6758 15.5392 1.3756 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 2 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 3 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 4 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 5 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 6 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 7 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 8 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 9 1 0.05 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 10 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 16 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9377 1609.7668 2704.6679 Red. masses -- 8.9511 7.0489 1.0872 Frc consts -- 13.6014 10.7621 4.6858 IR Inten -- 1.6006 0.1671 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 3 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 4 6 0.14 -0.35 -0.13 -0.25 0.20 0.23 0.00 0.00 0.00 5 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 6 6 0.14 0.35 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 7 6 -0.12 -0.14 0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 8 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 9 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 10 1 -0.11 0.13 0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 11 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 12 1 0.11 0.00 -0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 13 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 14 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 0.02 0.00 -0.05 15 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 16 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 34 35 36 A A A Frequencies -- 2708.7063 2711.7426 2735.7943 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4428 10.0148 86.9642 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 -0.17 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 3 1 0.05 -0.36 0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 0.09 0.08 -0.11 0.11 0.10 -0.13 0.02 0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 7 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 8 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 9 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 10 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.03 0.04 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 13 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 0.01 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 16 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 37 38 39 A A A Frequencies -- 2752.0764 2758.4335 2762.5895 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8845 90.7784 28.1854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.10 -0.13 0.32 3 1 0.02 -0.16 0.01 0.04 -0.28 0.03 -0.06 0.50 -0.05 4 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.02 -0.02 0.02 6 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 7 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 8 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 0.06 0.50 0.05 9 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.01 -0.01 -0.02 10 1 0.04 -0.03 -0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 0.02 -0.19 -0.20 0.28 -0.11 -0.12 0.16 13 1 0.01 -0.02 -0.04 0.07 -0.21 -0.36 0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 16 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7488 2771.6690 2774.1342 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0643 24.7765 140.8957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 2 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 3 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 4 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.33 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 6 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 8 1 0.01 0.10 0.02 -0.06 -0.51 -0.05 0.03 0.26 0.03 9 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 10 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 11 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 13 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 -0.07 0.22 0.37 14 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 16 1 -0.07 0.07 0.11 -0.13 0.13 0.18 -0.21 0.22 0.31 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 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 -- 410.24059 466.81327 734.95522 X 0.99964 -0.00059 -0.02685 Y 0.00058 1.00000 -0.00004 Z 0.02685 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39923 3.86609 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09352 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.52 391.77 510.84 585.38 (Kelvin) 672.53 852.35 952.46 1025.77 1146.40 1241.90 1291.98 1329.74 1333.79 1373.60 1400.70 1490.02 1507.61 1571.55 1572.13 1629.30 1692.65 1795.38 1867.65 1879.24 1905.18 1911.03 1998.05 2077.61 2310.58 2316.09 3891.41 3897.22 3901.59 3936.19 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 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 77.509 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 2.736 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 0.129094D-45 -45.889093 -105.663543 Total V=0 0.357108D+14 13.552800 31.206474 Vib (Bot) 0.328883D-58 -58.482959 -134.661989 Vib (Bot) 1 0.140001D+01 0.146132 0.336482 Vib (Bot) 2 0.994116D+00 -0.002563 -0.005902 Vib (Bot) 3 0.708926D+00 -0.149399 -0.344004 Vib (Bot) 4 0.517923D+00 -0.285735 -0.657928 Vib (Bot) 5 0.435871D+00 -0.360642 -0.830408 Vib (Bot) 6 0.361633D+00 -0.441732 -1.017126 Vib (Bot) 7 0.254017D+00 -0.595137 -1.370353 Vib (V=0) 0.909776D+01 0.958935 2.208028 Vib (V=0) 1 0.198662D+01 0.298115 0.686435 Vib (V=0) 2 0.161277D+01 0.207573 0.477956 Vib (V=0) 3 0.136751D+01 0.135931 0.312993 Vib (V=0) 4 0.121989D+01 0.086321 0.198762 Vib (V=0) 5 0.116331D+01 0.065696 0.151272 Vib (V=0) 6 0.111707D+01 0.048081 0.110711 Vib (V=0) 7 0.106083D+01 0.025644 0.059047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128068 11.807812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007174 -0.000004569 0.000005640 2 1 -0.000000336 0.000000064 -0.000002696 3 1 -0.000000920 0.000001387 -0.000000828 4 6 0.000003122 -0.000001112 0.000001684 5 1 -0.000000793 -0.000000349 0.000000526 6 6 -0.000001298 -0.000008994 -0.000013522 7 6 0.000008814 0.000007162 0.000009526 8 1 0.000000770 0.000000835 0.000001227 9 1 0.000000221 -0.000000182 -0.000000469 10 1 -0.000002056 0.000000343 0.000004961 11 6 -0.000003142 0.000008607 -0.000005564 12 1 0.000000129 -0.000000325 0.000000925 13 1 -0.000002572 0.000000874 -0.000000050 14 6 0.000011606 -0.000003389 -0.000002286 15 1 -0.000002763 -0.000000355 0.000001097 16 1 -0.000003607 0.000000003 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013522 RMS 0.000004434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013731 RMS 0.000002229 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 --- -0.09129 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01868 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04495 0.04597 0.05591 Eigenvalues --- 0.06032 0.06100 0.06876 0.08286 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21574 0.22378 Eigenvalues --- 0.24867 0.26004 0.26487 0.26986 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39936 0.54366 Eigenvalues --- 0.55807 0.63933 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.56920 -0.51733 0.21227 0.19267 -0.17147 A17 R7 R17 D21 R3 1 -0.16756 -0.15591 0.15365 -0.15360 0.13788 Angle between quadratic step and forces= 67.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012623 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R2 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R3 2.60740 0.00000 0.00000 -0.00002 -0.00002 2.60738 R4 3.99580 0.00000 0.00000 0.00046 0.00046 3.99626 R5 4.40822 0.00000 0.00000 0.00016 0.00016 4.40839 R6 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66661 R8 2.60732 0.00001 0.00000 0.00006 0.00006 2.60738 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 3.99673 -0.00001 0.00000 -0.00047 -0.00047 3.99626 R13 4.40827 0.00000 0.00000 0.00011 0.00011 4.40839 R14 4.29950 0.00000 0.00000 0.00037 0.00037 4.29987 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61112 0.00001 0.00000 0.00002 0.00002 2.61114 R18 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04720 R19 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 A1 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A2 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A3 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A4 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A5 1.74414 0.00000 0.00000 -0.00013 -0.00013 1.74401 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A8 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A9 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A10 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11113 A13 2.12524 0.00000 0.00000 -0.00004 -0.00004 2.12521 A14 1.74403 0.00000 0.00000 -0.00002 -0.00002 1.74401 A15 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A16 1.78140 0.00000 0.00000 -0.00005 -0.00005 1.78134 A17 1.42027 0.00000 0.00000 -0.00033 -0.00033 1.41994 A18 1.56394 0.00000 0.00000 0.00006 0.00006 1.56401 A19 1.57196 0.00000 0.00000 0.00013 0.00013 1.57209 A20 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A21 2.04282 0.00000 0.00000 0.00015 0.00015 2.04296 A22 1.72122 0.00000 0.00000 -0.00009 -0.00009 1.72113 A23 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99325 A24 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A25 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A26 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A27 1.57224 0.00000 0.00000 -0.00016 -0.00016 1.57209 A28 1.56409 0.00000 0.00000 -0.00008 -0.00008 1.56401 A29 1.72108 0.00000 0.00000 0.00005 0.00005 1.72113 A30 2.04316 0.00000 0.00000 -0.00019 -0.00019 2.04296 A31 1.28246 0.00000 0.00000 -0.00011 -0.00011 1.28235 A32 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A33 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A34 1.99321 0.00000 0.00000 0.00004 0.00004 1.99325 D1 -2.73944 0.00000 0.00000 -0.00009 -0.00009 -2.73953 D2 0.58438 0.00000 0.00000 -0.00013 -0.00013 0.58425 D3 -0.01233 0.00000 0.00000 0.00014 0.00014 -0.01219 D4 -2.97170 0.00000 0.00000 0.00011 0.00011 -2.97159 D5 1.91858 0.00000 0.00000 0.00013 0.00013 1.91871 D6 -1.04079 0.00000 0.00000 0.00010 0.00010 -1.04069 D7 3.08797 0.00000 0.00000 -0.00012 -0.00012 3.08785 D8 0.94362 0.00000 0.00000 -0.00008 -0.00008 0.94354 D9 -1.04959 0.00000 0.00000 -0.00012 -0.00012 -1.04971 D10 0.90893 0.00000 0.00000 -0.00011 -0.00011 0.90882 D11 -1.23542 0.00000 0.00000 -0.00007 -0.00007 -1.23549 D12 3.05456 0.00000 0.00000 -0.00011 -0.00011 3.05445 D13 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D14 2.96263 0.00000 0.00000 -0.00002 -0.00002 2.96261 D15 -2.96255 0.00000 0.00000 -0.00006 -0.00006 -2.96261 D16 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D17 2.97144 0.00000 0.00000 0.00016 0.00016 2.97159 D18 -0.58417 0.00000 0.00000 -0.00008 -0.00008 -0.58425 D19 1.04045 0.00000 0.00000 0.00024 0.00024 1.04069 D20 0.01205 0.00000 0.00000 0.00014 0.00014 0.01219 D21 2.73962 0.00000 0.00000 -0.00009 -0.00009 2.73953 D22 -1.91894 0.00000 0.00000 0.00023 0.00023 -1.91871 D23 2.14194 0.00000 0.00000 0.00020 0.00020 2.14214 D24 -1.38492 0.00000 0.00000 -0.00001 -0.00001 -1.38493 D25 -3.05424 0.00000 0.00000 -0.00020 -0.00020 -3.05445 D26 1.23568 0.00000 0.00000 -0.00019 -0.00019 1.23549 D27 -0.90860 0.00000 0.00000 -0.00022 -0.00022 -0.90882 D28 1.04987 0.00000 0.00000 -0.00016 -0.00016 1.04971 D29 -0.94339 0.00000 0.00000 -0.00015 -0.00015 -0.94354 D30 -3.08767 0.00000 0.00000 -0.00018 -0.00018 -3.08785 D31 2.15319 0.00000 0.00000 -0.00016 -0.00016 2.15304 D32 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D33 -0.45695 0.00000 0.00000 0.00017 0.00017 -0.45678 D34 1.78849 0.00000 0.00000 -0.00002 -0.00002 1.78847 D35 -1.78070 0.00000 0.00000 0.00027 0.00027 -1.78043 D36 0.45665 0.00000 0.00000 0.00013 0.00013 0.45678 D37 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D38 2.24531 0.00000 0.00000 -0.00007 -0.00007 2.24525 D39 -1.32387 0.00000 0.00000 0.00022 0.00022 -1.32365 D40 1.78019 0.00000 0.00000 0.00023 0.00023 1.78043 D41 1.32342 0.00000 0.00000 0.00023 0.00023 1.32365 D42 -2.71433 0.00000 0.00000 0.00004 0.00004 -2.71429 D43 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D44 -1.78849 0.00000 0.00000 0.00002 0.00002 -1.78847 D45 -2.24527 0.00000 0.00000 0.00002 0.00002 -2.24525 D46 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D47 2.71417 0.00000 0.00000 0.00012 0.00012 2.71429 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-6.014067D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1145 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3797 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(7,11) 2.115 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3328 -DE/DX = 0.0 ! ! R14 R(10,12) 2.2752 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3649 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7634 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9576 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0598 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.932 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1409 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.713 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3416 -DE/DX = 0.0 ! ! A9 A(4,6,7) 120.7141 -DE/DX = 0.0 ! ! A10 A(4,6,9) 118.3407 -DE/DX = 0.0 ! ! A11 A(7,6,9) 120.141 -DE/DX = 0.0 ! ! A12 A(6,7,8) 120.9595 -DE/DX = 0.0 ! ! A13 A(6,7,10) 121.7675 -DE/DX = 0.0 ! ! A14 A(6,7,11) 99.9253 -DE/DX = 0.0 ! ! A15 A(8,7,10) 113.3679 -DE/DX = 0.0 ! ! A16 A(8,7,11) 102.0665 -DE/DX = 0.0 ! ! A17 A(7,10,12) 81.3755 -DE/DX = 0.0 ! ! A18 A(7,11,12) 89.6073 -DE/DX = 0.0 ! ! A19 A(7,11,13) 90.0666 -DE/DX = 0.0 ! ! A20 A(7,11,14) 109.8874 -DE/DX = 0.0 ! ! A21 A(10,11,13) 117.0449 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6184 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2051 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9041 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6513 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8882 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.083 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6157 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6106 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0644 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4795 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6483 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.8994 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2025 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9581 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4824 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7065 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.266 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9266 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6329 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.9278 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.0654 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.137 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.0781 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.7843 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 175.0132 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 0.0016 -DE/DX = 0.0 ! ! D14 D(1,4,6,9) 169.7463 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -169.7418 -DE/DX = 0.0 ! ! D16 D(5,4,6,9) 0.0029 -DE/DX = 0.0 ! ! D17 D(4,6,7,8) 170.2509 -DE/DX = 0.0 ! ! D18 D(4,6,7,10) -33.4706 -DE/DX = 0.0 ! ! D19 D(4,6,7,11) 59.6134 -DE/DX = 0.0 ! ! D20 D(9,6,7,8) 0.6901 -DE/DX = 0.0 ! ! D21 D(9,6,7,10) 156.9687 -DE/DX = 0.0 ! ! D22 D(9,6,7,11) -109.9474 -DE/DX = 0.0 ! ! D23 D(6,7,10,12) 122.724 -DE/DX = 0.0 ! ! D24 D(8,7,10,12) -79.3499 -DE/DX = 0.0 ! ! D25 D(6,7,11,12) -174.9953 -DE/DX = 0.0 ! ! D26 D(6,7,11,13) 70.7995 -DE/DX = 0.0 ! ! D27 D(6,7,11,14) -52.0588 -DE/DX = 0.0 ! ! D28 D(8,7,11,12) 60.153 -DE/DX = 0.0 ! ! D29 D(8,7,11,13) -54.0522 -DE/DX = 0.0 ! ! D30 D(8,7,11,14) -176.9105 -DE/DX = 0.0 ! ! D31 D(7,10,11,12) 123.369 -DE/DX = 0.0 ! ! D32 D(7,11,14,1) -0.01 -DE/DX = 0.0 ! ! D33 D(7,11,14,2) -26.1815 -DE/DX = 0.0 ! ! D34 D(7,11,14,15) 102.4729 -DE/DX = 0.0 ! ! D35 D(7,11,14,16) -102.0264 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) 26.1641 -DE/DX = 0.0 ! ! D37 D(10,11,14,2) -0.0074 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) 128.647 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) -75.8523 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 101.9976 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.8261 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5195 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0188 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.473 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.6445 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0099 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C6H10|IA2514|19-Jan-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.2239742882,-1.4438165559,0.5110589908|H,0.03 32855114,-1.0367191663,1.4839673322|H,0.0144694842,-2.4941733476,0.408 7496594|C,-1.1695692543,-0.8485328502,-0.2984293567|H,-1.6814772514,-1 .4327105175,-1.0626683198|C,-1.3332384265,0.5530397644,-0.305000538|C, -0.5511283669,1.3576376891,0.4978676756|H,-0.5608073826,2.4336529146,0 .3854377347|H,-1.9651906765,0.9964409845,-1.0740390804|H,-0.2078279285 ,1.0298073866,1.4741283118|C,1.3664089094,0.8534102475,-0.2383015825|H ,1.8154386954,1.4692335565,0.5308309268|H,1.1523145285,1.3801949622,-1 .1603923092|C,1.5264017275,-0.5190272384,-0.2319105203|H,1.4403537135, 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IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 19 14:24:41 2017.