Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6388. 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 22-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\computaional year 3\exercise 1\cyclohaxene TS1.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 -1.06811 0.13932 0. H -0.61532 0.71869 -0.79423 H -1.29088 0.70928 0.89359 C -2.99871 0.87337 -0.76797 H -2.60331 0.4842 -1.7005 H -2.89611 1.94618 -0.67454 C -3.82077 0.15802 0.04083 C -1.05736 -1.21725 0.00014 H -0.59354 -1.7893 -0.79314 H -1.27016 -1.79085 0.89391 C -2.97191 -1.9812 -0.76854 H -2.85164 -3.05243 -0.67595 H -2.58352 -1.58508 -1.701 C -3.8076 -1.28145 0.0401 H -4.37506 -1.78125 0.82555 H -4.3964 0.64654 0.82731 Add virtual bond connecting atoms C4 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H5 and C1 Dist= 4.38D+00. Add virtual bond connecting atoms H5 and H2 Dist= 4.15D+00. Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms H13 and C8 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0824 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2036 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.3168 calculate D2E/DX2 analytically ! ! R5 R(1,8) 1.3566 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.1974 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0851 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.3571 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.4395 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0824 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0831 calculate D2E/DX2 analytically ! ! R14 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R15 R(8,13) 2.3148 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.085 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.3572 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0903 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1914 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 86.1277 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 122.1425 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 86.1029 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 113.0142 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 121.8561 calculate D2E/DX2 analytically ! ! A7 A(4,1,8) 109.8821 calculate D2E/DX2 analytically ! ! A8 A(5,1,8) 98.8695 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 102.5427 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 98.4769 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 113.2887 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 122.9478 calculate D2E/DX2 analytically ! ! A13 A(6,4,7) 121.9204 calculate D2E/DX2 analytically ! ! A14 A(2,5,4) 86.3851 calculate D2E/DX2 analytically ! ! A15 A(4,7,14) 121.4168 calculate D2E/DX2 analytically ! ! A16 A(4,7,16) 120.9028 calculate D2E/DX2 analytically ! ! A17 A(14,7,16) 116.9539 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 122.1268 calculate D2E/DX2 analytically ! ! A19 A(1,8,10) 121.8772 calculate D2E/DX2 analytically ! ! A20 A(1,8,11) 109.8955 calculate D2E/DX2 analytically ! ! A21 A(1,8,13) 98.8355 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 114.1455 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 86.1765 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 70.1202 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 86.1831 calculate D2E/DX2 analytically ! ! A26 A(10,8,13) 113.1245 calculate D2E/DX2 analytically ! ! A27 A(8,11,12) 102.543 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 98.5485 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 113.2803 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 121.8676 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 122.9722 calculate D2E/DX2 analytically ! ! A32 A(7,14,11) 121.4334 calculate D2E/DX2 analytically ! ! A33 A(7,14,15) 116.9534 calculate D2E/DX2 analytically ! ! A34 A(11,14,15) 120.8876 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,6) -59.6231 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,7) 174.8695 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,6) 54.9773 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,7) -70.5301 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,6) 177.5185 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,7) 52.0111 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) 0.1286 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) 163.7306 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,11) -98.1231 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,13) -71.8878 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) -163.6573 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,10) -0.0553 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,11) 98.091 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,13) 124.3264 calculate D2E/DX2 analytically ! ! D15 D(4,1,8,9) 98.3164 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,10) -98.0816 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,11) 0.0647 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,13) 26.3001 calculate D2E/DX2 analytically ! ! D19 D(5,1,8,9) 72.0911 calculate D2E/DX2 analytically ! ! D20 D(5,1,8,10) -124.3069 calculate D2E/DX2 analytically ! ! D21 D(5,1,8,11) -26.1606 calculate D2E/DX2 analytically ! ! D22 D(5,1,8,13) 0.0748 calculate D2E/DX2 analytically ! ! D23 D(4,2,5,1) -52.6956 calculate D2E/DX2 analytically ! ! D24 D(6,4,5,2) 77.2486 calculate D2E/DX2 analytically ! ! D25 D(7,4,5,2) -117.9684 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,14) -60.3335 calculate D2E/DX2 analytically ! ! D27 D(1,4,7,16) 109.6032 calculate D2E/DX2 analytically ! ! D28 D(5,4,7,14) 25.5874 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,16) -164.4758 calculate D2E/DX2 analytically ! ! D30 D(6,4,7,14) -170.9141 calculate D2E/DX2 analytically ! ! D31 D(6,4,7,16) -0.9774 calculate D2E/DX2 analytically ! ! D32 D(4,7,14,11) 0.0554 calculate D2E/DX2 analytically ! ! D33 D(4,7,14,15) 170.3763 calculate D2E/DX2 analytically ! ! D34 D(16,7,14,11) -170.2614 calculate D2E/DX2 analytically ! ! D35 D(16,7,14,15) 0.0595 calculate D2E/DX2 analytically ! ! D36 D(1,8,11,12) -177.5948 calculate D2E/DX2 analytically ! ! D37 D(1,8,11,14) -52.1171 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,12) 59.5427 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,14) -174.9796 calculate D2E/DX2 analytically ! ! D40 D(10,8,11,12) -54.998 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,14) 70.4797 calculate D2E/DX2 analytically ! ! D42 D(8,11,14,7) 60.3841 calculate D2E/DX2 analytically ! ! D43 D(8,11,14,15) -109.5585 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,7) 170.9959 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,15) 1.0533 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,7) -25.6679 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 164.3895 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068111 0.139319 0.000000 2 1 0 -0.615317 0.718687 -0.794229 3 1 0 -1.290880 0.709278 0.893587 4 6 0 -2.998710 0.873369 -0.767974 5 1 0 -2.603311 0.484198 -1.700503 6 1 0 -2.896114 1.946180 -0.674536 7 6 0 -3.820767 0.158022 0.040826 8 6 0 -1.057357 -1.217247 0.000138 9 1 0 -0.593540 -1.789304 -0.793143 10 1 0 -1.270163 -1.790852 0.893905 11 6 0 -2.971911 -1.981200 -0.768536 12 1 0 -2.851636 -3.052427 -0.675945 13 1 0 -2.583521 -1.585080 -1.700995 14 6 0 -3.807604 -1.281447 0.040096 15 1 0 -4.375059 -1.781248 0.825547 16 1 0 -4.396399 0.646545 0.827311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082354 0.000000 3 H 1.083041 1.818020 0.000000 4 C 2.203594 2.388551 2.388387 0.000000 5 H 2.316785 2.197371 2.915894 1.085083 0.000000 6 H 2.657318 2.592894 2.562365 1.081749 1.809899 7 C 2.753022 3.359549 2.726062 1.357076 2.149608 8 C 1.356609 2.138752 2.136418 2.954577 2.859557 9 H 2.138663 2.508086 3.094229 3.588217 3.167222 10 H 2.136692 3.094577 2.500216 3.584381 3.699201 11 C 2.951559 3.583795 3.581507 2.854695 2.661318 12 H 3.718213 4.385934 4.364609 3.929628 3.690407 13 H 2.857167 3.162814 3.696871 2.662120 2.069373 14 C 3.086261 3.858410 3.320442 2.439368 2.756358 15 H 3.912290 4.796771 3.964784 3.388309 3.827828 16 H 3.466875 4.114751 3.106860 2.133054 3.103444 6 7 8 9 10 6 H 0.000000 7 C 2.136407 0.000000 8 C 3.720683 3.086982 0.000000 9 H 4.389733 3.860386 1.082437 0.000000 10 H 4.366822 3.321360 1.083111 1.817678 0.000000 11 C 3.929236 2.439650 2.200000 2.386227 2.386606 12 H 4.998805 3.429280 2.654131 2.590022 2.560675 13 H 3.690681 2.757376 2.314807 2.196799 2.915606 14 C 3.429153 1.439529 2.751286 3.358930 2.725269 15 H 4.281501 2.164208 3.465046 4.113406 3.105663 16 H 2.489066 1.090214 3.912434 4.798017 3.964680 11 12 13 14 15 11 C 0.000000 12 H 1.081927 0.000000 13 H 1.085006 1.809895 0.000000 14 C 1.357175 2.136109 2.149877 0.000000 15 H 2.133051 2.488211 3.103467 1.090293 0.000000 16 H 3.388353 4.281176 3.828708 2.164149 2.427887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493253 -0.690385 -0.252863 2 1 0 1.946047 -1.269753 0.541366 3 1 0 1.270484 -1.260345 -1.146450 4 6 0 -0.437346 -1.424437 0.515111 5 1 0 -0.041947 -1.035266 1.447640 6 1 0 -0.334748 -2.497248 0.421673 7 6 0 -1.259403 -0.709091 -0.293689 8 6 0 1.504005 0.666181 -0.253001 9 1 0 1.967822 1.238238 0.540280 10 1 0 1.291199 1.239785 -1.146768 11 6 0 -0.410549 1.430132 0.515673 12 1 0 -0.290275 2.501359 0.423082 13 1 0 -0.022159 1.034012 1.448132 14 6 0 -1.246242 0.730378 -0.292959 15 1 0 -1.813697 1.230178 -1.078410 16 1 0 -1.835035 -1.197615 -1.080174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388813 3.7738011 2.4035577 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.821838711092 -1.304639499479 -0.477841942383 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 3.677496457955 -2.399485496010 1.023033354413 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 2.400867384707 -2.381706336426 -2.166476648290 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 -0.826463287466 -2.691796606972 0.973418594794 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 -0.079268197932 -1.956369252688 2.735643015768 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -0.632582922627 -4.719115395900 0.796846364389 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -2.379927231690 -1.339988236769 -0.554991901484 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 C8 Shell 8 SP 6 bf 17 - 20 2.842158268468 1.258898741977 -0.478102724589 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 H9 Shell 9 S 6 bf 21 - 21 3.718644295777 2.339930678785 1.020981111832 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.440012127648 2.342854699240 -2.167077581200 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 -0.775825898388 2.702557080973 0.974480620881 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 -0.548541107279 4.726882963872 0.799508988511 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 -0.041874418855 1.953999497424 2.736572761025 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 -2.355055480353 1.380213974824 -0.553612401407 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 -3.427390965335 2.324699915975 -2.037899682208 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 -3.467713144030 -2.263164001591 -2.041233159107 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 143.6467402179 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) = 0.108546608435 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0052 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=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.44D-04 Max=4.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.64D-05 Max=6.34D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.28D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.41D-06 Max=2.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.81D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.50D-08 Max=8.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.55D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.75D-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 -- -1.05881 -0.95772 -0.93332 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66023 -0.62072 -0.58880 -0.53655 -0.51503 Alpha occ. eigenvalues -- -0.50749 -0.46084 -0.45547 -0.43935 -0.42892 Alpha occ. eigenvalues -- -0.33512 -0.33327 Alpha virt. eigenvalues -- 0.01644 0.03791 0.09267 0.17695 0.19501 Alpha virt. eigenvalues -- 0.20994 0.21524 0.21695 0.21980 0.22185 Alpha virt. eigenvalues -- 0.22882 0.23614 0.23713 0.23877 0.24633 Alpha virt. eigenvalues -- 0.24635 0.24901 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05881 -0.95772 -0.93332 -0.80524 -0.75246 1 1 C 1S 0.27609 0.51214 -0.10589 -0.11776 0.40890 2 1PX -0.04342 0.03706 0.02908 -0.04682 0.02185 3 1PY 0.06583 0.15256 0.07511 -0.07779 -0.28823 4 1PZ 0.01233 -0.00247 -0.00906 0.05724 0.00156 5 2 H 1S 0.11405 0.20664 -0.07340 -0.00957 0.29313 6 3 H 1S 0.11914 0.19342 -0.07633 -0.05154 0.27522 7 4 C 1S 0.35166 -0.10921 -0.47034 0.36192 -0.02975 8 1PX -0.03946 0.10852 0.05837 0.06931 0.15435 9 1PY 0.10031 -0.04340 0.00216 -0.08715 -0.02707 10 1PZ -0.06137 0.04177 0.06586 0.12231 0.06124 11 5 H 1S 0.16347 -0.01084 -0.17157 0.23424 0.04919 12 6 H 1S 0.12114 -0.02498 -0.22128 0.21534 0.01349 13 7 C 1S 0.41805 -0.29596 -0.29936 -0.27879 -0.17463 14 1PX 0.08871 0.00953 -0.08146 0.14608 0.02047 15 1PY 0.05768 -0.05676 0.20847 -0.20601 0.11073 16 1PZ 0.06355 -0.01710 -0.07024 0.18319 -0.00605 17 8 C 1S 0.27645 0.51307 0.10104 -0.11673 -0.40885 18 1PX -0.04456 0.03453 -0.02842 -0.04562 -0.02693 19 1PY -0.06487 -0.15246 0.07720 0.07927 -0.28793 20 1PZ 0.01241 -0.00238 0.00924 0.05737 -0.00130 21 9 H 1S 0.11424 0.20733 0.07148 -0.00890 -0.29311 22 10 H 1S 0.11933 0.19406 0.07449 -0.05093 -0.27529 23 11 C 1S 0.35226 -0.10495 0.47106 0.36145 0.03061 24 1PX -0.04122 0.10921 -0.05927 0.07108 -0.15507 25 1PY -0.09950 0.04133 0.00318 0.08582 -0.02441 26 1PZ -0.06144 0.04112 -0.06603 0.12257 -0.06062 27 12 H 1S 0.12143 -0.02305 0.22152 0.21507 -0.01313 28 13 H 1S 0.16370 -0.00917 0.17158 0.23422 -0.04843 29 14 C 1S 0.41828 -0.29347 0.30126 -0.27927 0.17410 30 1PX 0.08780 0.01138 0.08513 0.14982 -0.01798 31 1PY -0.05916 0.05830 0.20665 0.20282 0.11145 32 1PZ 0.06350 -0.01642 0.07040 0.18321 0.00695 33 15 H 1S 0.13877 -0.11879 0.13701 -0.19367 0.11195 34 16 H 1S 0.13869 -0.11988 -0.13616 -0.19345 -0.11257 6 7 8 9 10 O O O O O Eigenvalues -- -0.66023 -0.62072 -0.58880 -0.53655 -0.51503 1 1 C 1S -0.14522 0.01572 -0.00411 -0.02413 0.01160 2 1PX -0.02285 0.00315 0.18925 -0.12578 -0.08486 3 1PY 0.09924 -0.07452 -0.04581 -0.20988 0.56123 4 1PZ 0.04171 -0.13499 0.43542 -0.21039 -0.04556 5 2 H 1S -0.07831 -0.02785 0.28172 -0.06024 -0.26164 6 3 H 1S -0.12272 0.11298 -0.24455 0.20146 -0.17457 7 4 C 1S 0.24302 0.06133 -0.00795 -0.00399 0.03381 8 1PX 0.15636 -0.02970 0.08217 0.25587 0.01415 9 1PY -0.12284 -0.35091 -0.10271 -0.05110 -0.06534 10 1PZ 0.25187 -0.15424 0.14819 0.28927 0.16266 11 5 H 1S 0.24312 -0.15249 0.10039 0.23160 0.10722 12 6 H 1S 0.19298 0.26328 0.06258 0.04135 0.05035 13 7 C 1S -0.27848 -0.00376 0.02392 -0.01658 -0.01543 14 1PX 0.07167 -0.12768 -0.19424 -0.15829 -0.14290 15 1PY 0.15645 -0.30334 0.04044 0.28410 -0.00823 16 1PZ 0.12073 -0.23008 -0.14299 -0.18566 -0.06138 17 8 C 1S 0.14546 0.01509 -0.00405 -0.02422 0.01204 18 1PX 0.02459 0.00426 0.19017 -0.12234 -0.09399 19 1PY 0.09867 0.07406 0.04290 0.21177 -0.55968 20 1PZ -0.04296 -0.13496 0.43529 -0.21007 -0.04431 21 9 H 1S 0.07785 -0.02819 0.28176 -0.06016 -0.26084 22 10 H 1S 0.12343 0.11256 -0.24441 0.20114 -0.17523 23 11 C 1S -0.24299 0.06159 -0.00845 -0.00392 0.03467 24 1PX -0.15856 -0.02355 0.08391 0.25687 0.01398 25 1PY -0.11945 0.35167 0.10084 0.04648 0.05660 26 1PZ -0.25239 -0.15369 0.14807 0.28907 0.16461 27 12 H 1S -0.19257 0.26358 0.06210 0.04132 0.04447 28 13 H 1S -0.24361 -0.15219 0.10020 0.23154 0.11044 29 14 C 1S 0.27850 -0.00419 0.02447 -0.01668 -0.01444 30 1PX -0.06886 -0.12214 -0.19537 -0.16350 -0.14032 31 1PY 0.15808 0.30563 -0.03646 -0.28102 0.01068 32 1PZ -0.12070 -0.22948 -0.14328 -0.18577 -0.05763 33 15 H 1S 0.25541 0.23887 0.14043 0.06036 0.08231 34 16 H 1S -0.25527 0.23931 0.13976 0.06050 0.08465 11 12 13 14 15 O O O O O Eigenvalues -- -0.50749 -0.46084 -0.45547 -0.43935 -0.42892 1 1 C 1S 0.01506 0.00473 -0.01994 -0.00605 -0.00389 2 1PX -0.00470 -0.09245 -0.30325 -0.14674 -0.16902 3 1PY 0.00332 -0.00508 0.05885 -0.06421 0.00468 4 1PZ 0.03374 -0.24559 0.18402 0.03257 -0.39451 5 2 H 1S 0.02133 -0.18025 -0.02553 -0.00162 -0.30064 6 3 H 1S -0.02208 0.18471 -0.08640 0.02617 0.29142 7 4 C 1S 0.05139 0.04324 0.00088 -0.00681 -0.00160 8 1PX -0.07609 -0.12827 0.30317 0.04891 0.11099 9 1PY 0.48577 -0.05778 -0.02238 0.32396 0.07107 10 1PZ 0.08625 -0.30822 -0.24279 0.05854 0.20227 11 5 H 1S 0.16756 -0.22924 -0.07471 0.17303 0.16841 12 6 H 1S -0.34060 0.08197 0.05790 -0.27180 -0.06411 13 7 C 1S 0.05609 -0.07462 -0.02308 -0.05040 0.02049 14 1PX 0.15629 0.24108 0.32708 0.00306 -0.11290 15 1PY 0.00913 0.01645 0.12332 -0.41682 0.00962 16 1PZ 0.22405 0.21603 -0.27909 -0.16833 -0.12773 17 8 C 1S -0.01473 -0.00447 -0.01999 -0.00589 0.00375 18 1PX 0.00401 0.09753 -0.30343 -0.14614 0.16916 19 1PY -0.00627 -0.00512 -0.05407 0.06658 0.00206 20 1PZ -0.03504 0.24236 0.18748 0.03198 0.39490 21 9 H 1S -0.02568 0.18077 -0.02359 -0.00225 0.30084 22 10 H 1S 0.01933 -0.18299 -0.08910 0.02665 -0.29171 23 11 C 1S -0.05082 -0.04329 0.00012 -0.00699 0.00161 24 1PX 0.08393 0.12260 0.30636 0.04437 -0.10920 25 1PY 0.48555 -0.05997 0.01740 -0.32522 0.07202 26 1PZ -0.08244 0.31126 -0.23859 0.05906 -0.20248 27 12 H 1S 0.34140 -0.08246 0.05733 -0.27226 0.06334 28 13 H 1S -0.16546 0.22972 -0.07161 0.17372 -0.16804 29 14 C 1S -0.05638 0.07518 -0.02208 -0.05015 -0.02064 30 1PX -0.15975 -0.24565 0.32031 0.00981 0.11412 31 1PY 0.01265 0.02227 -0.12869 0.41690 0.00865 32 1PZ -0.22398 -0.21098 -0.28398 -0.16917 0.12655 33 15 H 1S 0.15270 0.27883 -0.03239 0.22987 -0.14118 34 16 H 1S -0.15128 -0.27886 -0.03749 0.22866 0.14183 16 17 18 19 20 O O V V V Eigenvalues -- -0.33512 -0.33327 0.01644 0.03791 0.09267 1 1 C 1S -0.06576 0.03303 -0.02809 0.04696 -0.04182 2 1PX 0.50812 0.19341 0.14348 -0.53171 0.33831 3 1PY 0.08177 -0.02521 0.02648 -0.04488 0.03345 4 1PZ -0.19092 -0.10388 -0.06085 0.21021 -0.13916 5 2 H 1S -0.01973 0.03040 -0.03838 -0.03495 -0.00341 6 3 H 1S -0.03460 0.06207 -0.03232 -0.02627 -0.00172 7 4 C 1S 0.05432 -0.03852 0.05547 -0.01321 0.03477 8 1PX 0.14192 -0.45383 0.47312 0.08208 0.34334 9 1PY 0.07292 -0.12672 0.11522 0.00733 0.07867 10 1PZ -0.02333 0.28296 -0.30006 -0.06105 -0.19282 11 5 H 1S 0.08911 -0.00641 -0.01312 -0.05777 -0.01309 12 6 H 1S -0.02119 0.03027 -0.00595 -0.00001 0.01811 13 7 C 1S -0.00573 -0.00011 0.00570 0.01567 0.05085 14 1PX 0.32202 -0.23729 -0.28459 -0.30771 -0.33041 15 1PY 0.00756 -0.03115 -0.04482 0.00004 0.00299 16 1PZ -0.27134 0.24584 0.23896 0.24374 0.29576 17 8 C 1S -0.05885 -0.04489 -0.02757 -0.04783 0.04228 18 1PX 0.53323 -0.09485 0.13536 0.53231 -0.33838 19 1PY -0.08447 -0.03844 -0.02819 -0.05426 0.03926 20 1PZ -0.20750 0.06597 -0.05792 -0.21116 0.13970 21 9 H 1S -0.01396 -0.03384 -0.03908 0.03486 0.00348 22 10 H 1S -0.02193 -0.06756 -0.03279 0.02595 0.00193 23 11 C 1S 0.04634 0.04846 0.05574 0.01389 -0.03516 24 1PX 0.05339 0.46901 0.47116 -0.07570 -0.34305 25 1PY -0.04872 -0.14583 -0.12314 0.00706 0.08467 26 1PZ 0.03050 -0.28228 -0.30077 0.05699 0.19362 27 12 H 1S -0.01499 -0.03363 -0.00617 0.00016 -0.01805 28 13 H 1S 0.08676 0.02281 -0.01393 0.05792 0.01306 29 14 C 1S -0.00563 -0.00089 0.00570 -0.01558 -0.05092 30 1PX 0.27188 0.29209 -0.28666 0.30406 0.33036 31 1PY -0.00629 -0.03737 0.04987 -0.00467 -0.00281 32 1PZ -0.22104 -0.29214 0.24167 -0.24106 -0.29647 33 15 H 1S 0.01035 0.04321 0.02490 0.00788 0.00426 34 16 H 1S 0.01817 -0.04078 0.02503 -0.00765 -0.00454 21 22 23 24 25 V V V V V Eigenvalues -- 0.17695 0.19501 0.20994 0.21524 0.21695 1 1 C 1S 0.00526 0.00804 -0.02479 0.11513 -0.01844 2 1PX 0.00058 -0.00542 -0.16498 -0.05646 0.00895 3 1PY 0.00719 -0.00590 0.02154 0.60588 0.01516 4 1PZ 0.00085 -0.00442 -0.39791 0.01244 0.05480 5 2 H 1S 0.00391 0.00206 0.41086 0.23112 -0.03727 6 3 H 1S 0.00003 -0.01421 -0.36611 0.21981 0.07371 7 4 C 1S 0.01426 -0.10221 -0.02867 -0.04900 -0.13711 8 1PX -0.08784 0.20138 0.01234 -0.01276 0.11550 9 1PY 0.19070 -0.03567 -0.05258 -0.00437 -0.42731 10 1PZ 0.00257 0.30634 -0.01227 -0.03988 -0.01413 11 5 H 1S -0.08548 -0.25165 0.04077 0.07195 0.23173 12 6 H 1S 0.24169 0.06713 -0.03220 0.02735 -0.31652 13 7 C 1S 0.20805 0.02194 0.03506 0.02543 0.24189 14 1PX -0.01597 0.27056 0.01008 -0.02589 0.10650 15 1PY 0.58177 -0.03389 -0.02401 -0.01438 -0.14837 16 1PZ -0.02579 0.29594 0.01172 -0.01457 0.11095 17 8 C 1S -0.00521 0.00802 -0.02412 -0.11502 -0.01828 18 1PX -0.00045 -0.00542 -0.16651 0.06593 0.00806 19 1PY 0.00721 0.00585 -0.02113 0.60494 -0.01877 20 1PZ -0.00078 -0.00446 -0.39892 -0.01375 0.05509 21 9 H 1S -0.00404 0.00214 0.41251 -0.23019 -0.03567 22 10 H 1S 0.00000 -0.01415 -0.36641 -0.22098 0.07548 23 11 C 1S -0.01414 -0.10236 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0.00739 -0.03618 14 1PX 0.05561 -0.01329 -0.03188 0.19357 15 1PY 0.24654 -0.00972 -0.00397 0.04513 16 1PZ 0.11588 -0.01467 -0.02219 0.25974 17 8 C 1S -0.03418 -0.18699 -0.32990 -0.07732 18 1PX -0.00100 0.15737 -0.06916 0.00284 19 1PY -0.02586 -0.03776 -0.28051 -0.01442 20 1PZ 0.00016 0.44887 -0.05388 -0.00626 21 9 H 1S 0.03307 -0.19944 0.38495 0.07312 22 10 H 1S 0.03094 0.48946 0.28274 0.05884 23 11 C 1S 0.10550 0.01108 0.08894 0.32275 24 1PX -0.14424 0.01202 0.03379 0.03580 25 1PY 0.13543 0.00646 -0.02152 -0.10681 26 1PZ -0.23973 0.00884 0.04811 0.16123 27 12 H 1S -0.19732 -0.01790 -0.04492 -0.10253 28 13 H 1S 0.17756 -0.01324 -0.11702 -0.39319 29 14 C 1S -0.30726 0.01085 0.00367 0.03622 30 1PX 0.05073 -0.00082 -0.03533 -0.19246 31 1PY -0.24552 -0.00729 0.00840 0.04893 32 1PZ 0.11471 0.00431 -0.02729 -0.25915 33 15 H 1S 0.38106 -0.00530 -0.03681 -0.26008 34 16 H 1S 0.38218 -0.00955 -0.03459 0.26047 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11794 2 1PX 0.00612 1.02474 3 1PY -0.06230 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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 1PZ 1.04506 17 8 C 1S 0.00000 1.11790 18 1PX 0.00000 0.00000 1.02457 19 1PY 0.00000 0.00000 0.00000 1.02758 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11732 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 0.86156 22 10 H 1S 0.00000 0.85454 23 11 C 1S 0.00000 0.00000 1.12342 24 1PX 0.00000 0.00000 0.00000 0.99559 25 1PY 0.00000 0.00000 0.00000 0.00000 1.09461 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 1.06826 27 12 H 1S 0.00000 0.86199 28 13 H 1S 0.00000 0.00000 0.84725 29 14 C 1S 0.00000 0.00000 0.00000 1.10220 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00584 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 0.98902 32 1PZ 0.00000 1.04526 33 15 H 1S 0.00000 0.00000 0.86294 34 16 H 1S 0.00000 0.00000 0.00000 0.86296 Gross orbital populations: 1 1 1 C 1S 1.11794 2 1PX 1.02474 3 1PY 1.02776 4 1PZ 1.11734 5 2 H 1S 0.86153 6 3 H 1S 0.85451 7 4 C 1S 1.12343 8 1PX 0.99617 9 1PY 1.09424 10 1PZ 1.06844 11 5 H 1S 0.84726 12 6 H 1S 0.86194 13 7 C 1S 1.10216 14 1PX 1.00656 15 1PY 0.98808 16 1PZ 1.04506 17 8 C 1S 1.11790 18 1PX 1.02457 19 1PY 1.02758 20 1PZ 1.11732 21 9 H 1S 0.86156 22 10 H 1S 0.85454 23 11 C 1S 1.12342 24 1PX 0.99559 25 1PY 1.09461 26 1PZ 1.06826 27 12 H 1S 0.86199 28 13 H 1S 0.84725 29 14 C 1S 1.10220 30 1PX 1.00584 31 1PY 0.98902 32 1PZ 1.04526 33 15 H 1S 0.86294 34 16 H 1S 0.86296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287776 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861535 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854511 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.282290 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847258 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861936 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.141870 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.287372 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854541 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.281890 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861990 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 0.847254 0.000000 0.000000 0.000000 14 C 0.000000 4.142313 0.000000 0.000000 15 H 0.000000 0.000000 0.862942 0.000000 16 H 0.000000 0.000000 0.000000 0.862959 Mulliken charges: 1 1 C -0.287776 2 H 0.138465 3 H 0.145489 4 C -0.282290 5 H 0.152742 6 H 0.138064 7 C -0.141870 8 C -0.287372 9 H 0.138436 10 H 0.145459 11 C -0.281890 12 H 0.138010 13 H 0.152746 14 C -0.142313 15 H 0.137058 16 H 0.137041 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003822 4 C 0.008516 7 C -0.004829 8 C -0.003477 11 C 0.008867 14 C -0.005256 APT charges: 1 1 C -0.287776 2 H 0.138465 3 H 0.145489 4 C -0.282290 5 H 0.152742 6 H 0.138064 7 C -0.141870 8 C -0.287372 9 H 0.138436 10 H 0.145459 11 C -0.281890 12 H 0.138010 13 H 0.152746 14 C -0.142313 15 H 0.137058 16 H 0.137041 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003822 4 C 0.008516 7 C -0.004829 8 C -0.003477 11 C 0.008867 14 C -0.005256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3202 Y= 0.0004 Z= 0.1328 Tot= 0.3466 N-N= 1.436467402179D+02 E-N=-2.452729094407D+02 KE=-2.102481375024D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058809 -1.073886 2 O -0.957724 -0.974536 3 O -0.933324 -0.943673 4 O -0.805238 -0.816526 5 O -0.752462 -0.778556 6 O -0.660230 -0.681521 7 O -0.620718 -0.612363 8 O -0.588795 -0.586239 9 O -0.536545 -0.502113 10 O -0.515033 -0.490704 11 O -0.507489 -0.505212 12 O -0.460839 -0.479717 13 O -0.455473 -0.447581 14 O -0.439345 -0.447102 15 O -0.428921 -0.459560 16 O -0.335118 -0.355424 17 O -0.333269 -0.357692 18 V 0.016443 -0.262483 19 V 0.037907 -0.252310 20 V 0.092667 -0.219717 21 V 0.176953 -0.175569 22 V 0.195014 -0.200894 23 V 0.209944 -0.237618 24 V 0.215236 -0.160655 25 V 0.216948 -0.197473 26 V 0.219805 -0.165610 27 V 0.221853 -0.242318 28 V 0.228816 -0.244863 29 V 0.236142 -0.196262 30 V 0.237134 -0.235346 31 V 0.238774 -0.203412 32 V 0.246335 -0.201406 33 V 0.246354 -0.226144 34 V 0.249005 -0.209125 Total kinetic energy from orbitals=-2.102481375024D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.921 0.123 56.967 12.479 -0.118 25.953 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 0.017622807 -0.006677920 0.007106443 2 1 0.000024315 0.000018246 -0.000007093 3 1 0.000006925 0.000030990 -0.000043826 4 6 -0.017647042 0.006563729 -0.007111434 5 1 0.000001409 0.000049343 0.000035613 6 1 0.000006469 0.000053216 0.000009563 7 6 0.000004565 0.000136471 0.000028321 8 6 0.017731605 0.006952564 0.007156064 9 1 0.000013132 -0.000009386 -0.000042061 10 1 0.000013828 0.000026274 -0.000011251 11 6 -0.017740151 -0.007003581 -0.007156188 12 1 0.000048804 -0.000011178 0.000001913 13 1 -0.000013153 -0.000004783 -0.000009791 14 6 -0.000089793 -0.000149389 0.000060737 15 1 0.000024465 0.000046972 -0.000015042 16 1 -0.000008185 -0.000021568 -0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.017740151 RMS 0.005844758 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016607139 RMS 0.002518767 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 --- -0.01775 0.00170 0.00614 0.00856 0.01020 Eigenvalues --- 0.01174 0.01340 0.01507 0.01624 0.01881 Eigenvalues --- 0.02105 0.02325 0.02538 0.02653 0.03094 Eigenvalues --- 0.03398 0.04069 0.04328 0.04603 0.05442 Eigenvalues --- 0.05857 0.06012 0.06631 0.08120 0.09244 Eigenvalues --- 0.10761 0.10975 0.12152 0.21792 0.22646 Eigenvalues --- 0.25029 0.26079 0.26440 0.27087 0.27233 Eigenvalues --- 0.27341 0.27687 0.27912 0.40377 0.60314 Eigenvalues --- 0.61753 0.69443 Eigenvectors required to have negative eigenvalues: R14 R3 D46 D28 D47 1 0.52680 0.48966 0.24597 -0.21414 0.19442 D8 D11 D29 A14 D25 1 0.18094 -0.17626 -0.16673 0.15940 0.13816 RFO step: Lambda0=1.355216977D-02 Lambda=-3.77423421D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.02595485 RMS(Int)= 0.00146074 Iteration 2 RMS(Cart)= 0.00114451 RMS(Int)= 0.00085391 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00085391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04535 -0.00112 0.00000 0.00029 0.00035 2.04570 R2 2.04665 -0.00002 0.00000 0.00101 0.00101 2.04766 R3 4.16419 0.01468 0.00000 -0.15744 -0.15759 4.00660 R4 4.37809 0.00381 0.00000 -0.01031 -0.01046 4.36763 R5 2.56362 -0.00096 0.00000 0.02805 0.02784 2.59146 R6 4.15243 0.00185 0.00000 0.07428 0.07410 4.22653 R7 2.05051 -0.00007 0.00000 -0.00017 0.00040 2.05091 R8 2.04421 0.00005 0.00000 0.00148 0.00148 2.04569 R9 2.56450 0.00069 0.00000 0.02405 0.02412 2.58862 R10 2.72032 0.00111 0.00000 -0.03245 -0.03224 2.68807 R11 2.06021 -0.00001 0.00000 -0.00112 -0.00112 2.05909 R12 2.04551 0.00004 0.00000 0.00079 0.00079 2.04630 R13 2.04678 -0.00003 0.00000 0.00091 0.00091 2.04769 R14 4.15740 0.01661 0.00000 -0.15109 -0.15098 4.00642 R15 4.37435 0.00347 0.00000 -0.00170 -0.00199 4.37237 R16 2.04455 0.00002 0.00000 0.00129 0.00129 2.04584 R17 2.05036 -0.00077 0.00000 -0.00008 0.00039 2.05075 R18 2.56469 0.00045 0.00000 0.02387 0.02401 2.58869 R19 2.06036 -0.00005 0.00000 -0.00125 -0.00125 2.05911 A1 1.99302 -0.00006 0.00000 0.00086 -0.00280 1.99021 A2 1.50321 -0.00073 0.00000 0.04624 0.04651 1.54973 A3 2.13179 0.00086 0.00000 -0.01292 -0.01392 2.11786 A4 1.50278 0.00073 0.00000 0.06158 0.06254 1.56532 A5 1.97247 -0.00020 0.00000 0.06648 0.06635 2.03882 A6 2.12679 -0.00064 0.00000 -0.01664 -0.01872 2.10807 A7 1.91780 -0.00059 0.00000 0.00216 0.00193 1.91973 A8 1.72560 0.00053 0.00000 -0.00097 -0.00015 1.72544 A9 1.78971 -0.00016 0.00000 -0.01255 -0.01279 1.77691 A10 1.71875 0.00320 0.00000 0.03386 0.03421 1.75296 A11 1.97726 -0.00032 0.00000 -0.00075 -0.00198 1.97528 A12 2.14584 0.00092 0.00000 -0.00942 -0.01235 2.13350 A13 2.12791 -0.00025 0.00000 -0.01357 -0.01401 2.11390 A14 1.50770 0.00513 0.00000 -0.06342 -0.06284 1.44487 A15 2.11912 0.00022 0.00000 -0.01310 -0.01366 2.10546 A16 2.11015 -0.00009 0.00000 -0.00750 -0.00734 2.10281 A17 2.04123 -0.00004 0.00000 0.01699 0.01714 2.05837 A18 2.13152 0.00070 0.00000 -0.01333 -0.01481 2.11670 A19 2.12716 -0.00063 0.00000 -0.01709 -0.01923 2.10793 A20 1.91804 -0.00138 0.00000 0.00074 0.00039 1.91843 A21 1.72501 -0.00007 0.00000 -0.00296 -0.00183 1.72317 A22 1.99222 0.00000 0.00000 0.00056 -0.00300 1.98922 A23 1.50406 0.00025 0.00000 0.04872 0.04926 1.55333 A24 1.22383 0.00036 0.00000 0.04509 0.04496 1.26879 A25 1.50418 0.00098 0.00000 0.06382 0.06487 1.56904 A26 1.97439 -0.00016 0.00000 0.06808 0.06786 2.04226 A27 1.78971 -0.00037 0.00000 -0.01476 -0.01489 1.77482 A28 1.72000 0.00323 0.00000 0.03157 0.03186 1.75186 A29 1.97711 -0.00022 0.00000 -0.00171 -0.00355 1.97356 A30 2.12699 -0.00005 0.00000 -0.01206 -0.01245 2.11454 A31 2.14627 0.00092 0.00000 -0.00941 -0.01146 2.13481 A32 2.11941 -0.00011 0.00000 -0.01346 -0.01395 2.10546 A33 2.04122 0.00011 0.00000 0.01709 0.01721 2.05843 A34 2.10989 0.00006 0.00000 -0.00729 -0.00718 2.10271 D1 -1.04062 0.00005 0.00000 -0.00743 -0.00800 -1.04862 D2 3.05205 -0.00085 0.00000 -0.00134 -0.00134 3.05071 D3 0.95953 -0.00001 0.00000 -0.01797 -0.01771 0.94182 D4 -1.23098 -0.00090 0.00000 -0.01188 -0.01104 -1.24203 D5 3.09828 -0.00050 0.00000 -0.01177 -0.01210 3.08618 D6 0.90776 -0.00139 0.00000 -0.00568 -0.00543 0.90233 D7 0.00224 0.00047 0.00000 0.00348 0.00347 0.00571 D8 2.85764 0.00077 0.00000 -0.12591 -0.12532 2.73232 D9 -1.71257 0.00078 0.00000 -0.05262 -0.05222 -1.76479 D10 -1.25468 0.00011 0.00000 -0.04853 -0.04861 -1.30329 D11 -2.85636 -0.00025 0.00000 0.12922 0.12862 -2.72774 D12 -0.00096 0.00006 0.00000 -0.00017 -0.00017 -0.00114 D13 1.71201 0.00007 0.00000 0.07312 0.07293 1.78494 D14 2.16991 -0.00060 0.00000 0.07721 0.07653 2.24644 D15 1.71595 -0.00048 0.00000 0.05761 0.05717 1.77312 D16 -1.71185 -0.00017 0.00000 -0.07178 -0.07162 -1.78346 D17 0.00113 -0.00016 0.00000 0.00151 0.00149 0.00262 D18 0.45902 -0.00083 0.00000 0.00560 0.00509 0.46411 D19 1.25823 -0.00004 0.00000 0.05201 0.05216 1.31039 D20 -2.16956 0.00026 0.00000 -0.07737 -0.07662 -2.24619 D21 -0.45659 0.00027 0.00000 -0.00408 -0.00352 -0.46011 D22 0.00131 -0.00040 0.00000 0.00000 0.00008 0.00139 D23 -0.91971 -0.00130 0.00000 0.03958 0.04101 -0.87871 D24 1.34824 -0.00116 0.00000 0.01687 0.01733 1.36557 D25 -2.05894 0.00024 0.00000 -0.08102 -0.08064 -2.13958 D26 -1.05302 0.00111 0.00000 0.02192 0.02140 -1.03162 D27 1.91294 0.00171 0.00000 -0.00120 -0.00142 1.91152 D28 0.44658 -0.00243 0.00000 0.12262 0.12224 0.56883 D29 -2.87064 -0.00184 0.00000 0.09950 0.09943 -2.77122 D30 -2.98301 -0.00090 0.00000 0.01842 0.01845 -2.96456 D31 -0.01706 -0.00031 0.00000 -0.00470 -0.00436 -0.02142 D32 0.00097 0.00010 0.00000 -0.00252 -0.00251 -0.00155 D33 2.97363 0.00056 0.00000 -0.02729 -0.02729 2.94634 D34 -2.97162 -0.00047 0.00000 0.02195 0.02200 -2.94963 D35 0.00104 0.00000 0.00000 -0.00282 -0.00278 -0.00174 D36 -3.09961 0.00046 0.00000 0.00852 0.00899 -3.09062 D37 -0.90962 0.00151 0.00000 0.00244 0.00234 -0.90727 D38 1.03922 -0.00018 0.00000 0.00385 0.00499 1.04421 D39 -3.05397 0.00087 0.00000 -0.00224 -0.00165 -3.05563 D40 -0.95990 -0.00005 0.00000 0.01497 0.01479 -0.94511 D41 1.23010 0.00100 0.00000 0.00888 0.00814 1.23824 D42 1.05390 -0.00148 0.00000 -0.01955 -0.01900 1.03490 D43 -1.91216 -0.00197 0.00000 0.00389 0.00409 -1.90807 D44 2.98444 0.00037 0.00000 -0.01988 -0.01972 2.96472 D45 0.01838 -0.00012 0.00000 0.00356 0.00337 0.02176 D46 -0.44799 0.00316 0.00000 -0.12069 -0.12031 -0.56830 D47 2.86914 0.00267 0.00000 -0.09725 -0.09722 2.77192 Item Value Threshold Converged? Maximum Force 0.016607 0.000450 NO RMS Force 0.002519 0.000300 NO Maximum Displacement 0.079248 0.001800 NO RMS Displacement 0.026115 0.001200 NO Predicted change in Energy= 5.372891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108989 0.146221 -0.017052 2 1 0 -0.611009 0.712696 -0.793593 3 1 0 -1.267806 0.700348 0.900475 4 6 0 -2.966521 0.855416 -0.753173 5 1 0 -2.634717 0.488336 -1.719105 6 1 0 -2.854178 1.926444 -0.642932 7 6 0 -3.833118 0.149290 0.038571 8 6 0 -1.097875 -1.225076 -0.015813 9 1 0 -0.585847 -1.783855 -0.789224 10 1 0 -1.246675 -1.779919 0.902979 11 6 0 -2.942539 -1.962978 -0.755786 12 1 0 -2.810535 -3.032017 -0.647280 13 1 0 -2.617692 -1.590148 -1.721787 14 6 0 -3.820408 -1.273119 0.037944 15 1 0 -4.389653 -1.789105 0.810615 16 1 0 -4.412845 0.654257 0.810711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082540 0.000000 3 H 1.083575 1.816975 0.000000 4 C 2.120202 2.360178 2.375759 0.000000 5 H 2.311249 2.236583 2.962363 1.085296 0.000000 6 H 2.570332 2.554935 2.530216 1.082531 1.809549 7 C 2.724699 3.375190 2.761770 1.369841 2.154192 8 C 1.371343 2.144048 2.139093 2.892056 2.863366 9 H 2.143623 2.496681 3.080814 3.554527 3.197717 10 H 2.139025 3.081486 2.480359 3.556080 3.734563 11 C 2.890736 3.549182 3.555452 2.818497 2.651731 12 H 3.659733 4.345365 4.325056 3.892003 3.684102 13 H 2.863090 3.192399 3.734276 2.653428 2.078555 14 C 3.060938 3.864603 3.339807 2.426036 2.756049 15 H 3.897855 4.807352 3.993918 3.385887 3.829624 16 H 3.443654 4.126883 3.146657 2.139638 3.096650 6 7 8 9 10 6 H 0.000000 7 C 2.140338 0.000000 8 C 3.661961 3.061600 0.000000 9 H 4.351212 3.868729 1.082853 0.000000 10 H 4.325626 3.340470 1.083592 1.816662 0.000000 11 C 3.892062 2.426069 2.120105 2.363727 2.379279 12 H 4.958655 3.411273 2.568461 2.554857 2.533123 13 H 3.685956 2.757130 2.313756 2.244012 2.967339 14 C 3.410923 1.422466 2.723487 3.377490 2.762106 15 H 4.275019 2.159435 3.440481 4.126555 3.144348 16 H 2.482132 1.089622 3.899239 4.811455 3.994792 11 12 13 14 15 11 C 0.000000 12 H 1.082610 0.000000 13 H 1.085212 1.808519 0.000000 14 C 1.369878 2.140817 2.154921 0.000000 15 H 2.139622 2.482720 3.097174 1.089634 0.000000 16 H 3.386094 4.275717 3.830597 2.159382 2.443473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456920 -0.692724 -0.252237 2 1 0 1.965005 -1.257337 0.519096 3 1 0 1.290128 -1.247644 -1.167867 4 6 0 -0.390326 -1.407745 0.503859 5 1 0 -0.049431 -1.039292 1.466096 6 1 0 -0.275674 -2.478435 0.392714 7 6 0 -1.267623 -0.704687 -0.278778 8 6 0 1.463547 0.678602 -0.253962 9 1 0 1.981976 1.239281 0.513790 10 1 0 1.303141 1.232679 -1.171263 11 6 0 -0.375511 1.410713 0.505460 12 1 0 -0.248160 2.480144 0.395265 13 1 0 -0.039158 1.039236 1.468039 14 6 0 -1.259546 0.717756 -0.278669 15 1 0 -1.838685 1.231650 -1.045358 16 1 0 -1.853907 -1.211775 -1.044552 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4139653 3.8617318 2.4511261 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 144.1289810760 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:\computaional year 3\exercise 1\cyclohaxene TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000069 -0.005464 -0.001704 Ang= 0.66 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) = 0.113008130532 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 0.005495535 0.003289811 0.002729597 2 1 0.000241369 0.000149155 -0.000346454 3 1 -0.000433621 0.000371838 0.000062888 4 6 -0.002722868 0.005166153 -0.004799701 5 1 -0.000255770 -0.000176437 -0.000534461 6 1 -0.000129950 0.000206244 -0.000156528 7 6 -0.001935973 -0.006046995 0.003224935 8 6 0.005939366 -0.003149595 0.002641647 9 1 -0.000093913 -0.000161153 -0.000370300 10 1 -0.000564548 -0.000381733 0.000011717 11 6 -0.002332724 -0.005340464 -0.004648678 12 1 -0.000220615 -0.000200247 -0.000097098 13 1 -0.000254186 0.000316336 -0.000485737 14 6 -0.002018063 0.005956512 0.003105646 15 1 -0.000372894 0.000120752 -0.000186830 16 1 -0.000341145 -0.000120176 -0.000150644 ------------------------------------------------------------------- Cartesian Forces: Max 0.006046995 RMS 0.002564776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005523212 RMS 0.001192336 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 --- -0.03947 0.00170 0.00625 0.00856 0.01024 Eigenvalues --- 0.01198 0.01347 0.01510 0.01625 0.01881 Eigenvalues --- 0.02104 0.02318 0.02618 0.02674 0.03095 Eigenvalues --- 0.03396 0.04070 0.04385 0.04688 0.05437 Eigenvalues --- 0.05854 0.06095 0.06615 0.08096 0.09288 Eigenvalues --- 0.10756 0.10970 0.12147 0.21765 0.22627 Eigenvalues --- 0.25014 0.26079 0.26437 0.27084 0.27230 Eigenvalues --- 0.27336 0.27686 0.27910 0.40140 0.60304 Eigenvalues --- 0.61741 0.69045 Eigenvectors required to have negative eigenvalues: R14 R3 D46 D28 D47 1 0.54178 0.50150 0.23577 -0.20095 0.19939 D29 A14 D8 D11 R4 1 -0.16771 0.16693 0.16651 -0.16162 0.12893 RFO step: Lambda0=5.902072413D-04 Lambda=-5.15346571D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01044593 RMS(Int)= 0.00022322 Iteration 2 RMS(Cart)= 0.00015803 RMS(Int)= 0.00012218 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04570 0.00018 0.00000 0.00085 0.00083 2.04654 R2 2.04766 0.00031 0.00000 -0.00010 -0.00010 2.04756 R3 4.00660 0.00399 0.00000 -0.04265 -0.04264 3.96396 R4 4.36763 0.00142 0.00000 0.03825 0.03806 4.40568 R5 2.59146 0.00552 0.00000 0.02178 0.02176 2.61323 R6 4.22653 0.00085 0.00000 0.08237 0.08246 4.30899 R7 2.05091 0.00012 0.00000 0.00049 0.00071 2.05162 R8 2.04569 0.00017 0.00000 -0.00038 -0.00038 2.04531 R9 2.58862 0.00504 0.00000 0.01991 0.01993 2.60855 R10 2.68807 -0.00268 0.00000 -0.02611 -0.02609 2.66198 R11 2.05909 0.00002 0.00000 0.00012 0.00012 2.05921 R12 2.04630 0.00030 0.00000 0.00043 0.00043 2.04673 R13 2.04769 0.00028 0.00000 -0.00012 -0.00012 2.04758 R14 4.00642 0.00454 0.00000 -0.04172 -0.04170 3.96471 R15 4.37237 0.00153 0.00000 0.03103 0.03092 4.40328 R16 2.04584 0.00016 0.00000 -0.00062 -0.00062 2.04522 R17 2.05075 -0.00002 0.00000 0.00095 0.00114 2.05189 R18 2.58869 0.00491 0.00000 0.01983 0.01983 2.60853 R19 2.05911 0.00001 0.00000 0.00011 0.00011 2.05922 A1 1.99021 -0.00009 0.00000 0.00070 0.00033 1.99055 A2 1.54973 -0.00019 0.00000 0.02193 0.02192 1.57164 A3 2.11786 0.00037 0.00000 -0.01001 -0.01017 2.10769 A4 1.56532 0.00011 0.00000 0.01647 0.01666 1.58198 A5 2.03882 -0.00013 0.00000 0.01413 0.01402 2.05283 A6 2.10807 -0.00009 0.00000 -0.00439 -0.00460 2.10346 A7 1.91973 -0.00040 0.00000 -0.00137 -0.00139 1.91835 A8 1.72544 -0.00002 0.00000 -0.00301 -0.00286 1.72258 A9 1.77691 0.00011 0.00000 0.00260 0.00254 1.77946 A10 1.75296 0.00037 0.00000 -0.00634 -0.00636 1.74660 A11 1.97528 -0.00016 0.00000 0.00176 0.00135 1.97663 A12 2.13350 0.00019 0.00000 -0.00876 -0.00898 2.12452 A13 2.11390 0.00018 0.00000 -0.00563 -0.00572 2.10818 A14 1.44487 0.00129 0.00000 -0.03667 -0.03663 1.40824 A15 2.10546 0.00057 0.00000 -0.00037 -0.00039 2.10507 A16 2.10281 -0.00008 0.00000 -0.00674 -0.00675 2.09606 A17 2.05837 -0.00039 0.00000 0.00868 0.00868 2.06705 A18 2.11670 0.00032 0.00000 -0.00899 -0.00909 2.10762 A19 2.10793 -0.00008 0.00000 -0.00431 -0.00449 2.10344 A20 1.91843 -0.00054 0.00000 0.00128 0.00127 1.91970 A21 1.72317 -0.00018 0.00000 -0.00098 -0.00089 1.72228 A22 1.98922 -0.00008 0.00000 0.00175 0.00150 1.99072 A23 1.55333 0.00006 0.00000 0.01684 0.01680 1.57013 A24 1.26879 0.00010 0.00000 0.01866 0.01880 1.28759 A25 1.56904 0.00010 0.00000 0.01267 0.01283 1.58188 A26 2.04226 -0.00016 0.00000 0.01122 0.01114 2.05340 A27 1.77482 0.00018 0.00000 0.00651 0.00649 1.78132 A28 1.75186 0.00034 0.00000 -0.00619 -0.00621 1.74565 A29 1.97356 0.00002 0.00000 0.00345 0.00307 1.97663 A30 2.11454 0.00021 0.00000 -0.00595 -0.00603 2.10851 A31 2.13481 0.00003 0.00000 -0.01005 -0.01030 2.12451 A32 2.10546 0.00055 0.00000 -0.00031 -0.00033 2.10513 A33 2.05843 -0.00038 0.00000 0.00862 0.00863 2.06706 A34 2.10271 -0.00006 0.00000 -0.00667 -0.00668 2.09603 D1 -1.04862 0.00001 0.00000 -0.00427 -0.00446 -1.05309 D2 3.05071 -0.00038 0.00000 0.00333 0.00325 3.05396 D3 0.94182 -0.00008 0.00000 -0.00432 -0.00433 0.93750 D4 -1.24203 -0.00047 0.00000 0.00328 0.00339 -1.23864 D5 3.08618 -0.00023 0.00000 -0.00234 -0.00244 3.08374 D6 0.90233 -0.00061 0.00000 0.00526 0.00528 0.90761 D7 0.00571 0.00015 0.00000 -0.00487 -0.00486 0.00085 D8 2.73232 0.00057 0.00000 -0.03748 -0.03740 2.69492 D9 -1.76479 0.00029 0.00000 -0.02270 -0.02253 -1.78732 D10 -1.30329 0.00014 0.00000 -0.02616 -0.02624 -1.32954 D11 -2.72774 -0.00037 0.00000 0.03484 0.03477 -2.69298 D12 -0.00114 0.00005 0.00000 0.00223 0.00223 0.00109 D13 1.78494 -0.00023 0.00000 0.01701 0.01710 1.80204 D14 2.24644 -0.00038 0.00000 0.01355 0.01338 2.25982 D15 1.77312 -0.00019 0.00000 0.01711 0.01693 1.79005 D16 -1.78346 0.00024 0.00000 -0.01550 -0.01561 -1.79907 D17 0.00262 -0.00005 0.00000 -0.00072 -0.00074 0.00188 D18 0.46411 -0.00020 0.00000 -0.00418 -0.00446 0.45966 D19 1.31039 -0.00012 0.00000 0.02146 0.02157 1.33196 D20 -2.24619 0.00030 0.00000 -0.01115 -0.01098 -2.25716 D21 -0.46011 0.00002 0.00000 0.00363 0.00390 -0.45621 D22 0.00139 -0.00013 0.00000 0.00017 0.00018 0.00157 D23 -0.87871 -0.00024 0.00000 0.01786 0.01775 -0.86096 D24 1.36557 -0.00013 0.00000 0.02401 0.02404 1.38961 D25 -2.13958 0.00051 0.00000 -0.01339 -0.01341 -2.15298 D26 -1.03162 -0.00006 0.00000 -0.00753 -0.00756 -1.03918 D27 1.91152 0.00055 0.00000 0.00280 0.00275 1.91427 D28 0.56883 -0.00116 0.00000 0.03508 0.03508 0.60390 D29 -2.77122 -0.00055 0.00000 0.04540 0.04538 -2.72583 D30 -2.96456 -0.00054 0.00000 -0.00383 -0.00380 -2.96836 D31 -0.02142 0.00007 0.00000 0.00650 0.00650 -0.01491 D32 -0.00155 0.00000 0.00000 0.00240 0.00240 0.00085 D33 2.94634 0.00064 0.00000 0.01118 0.01124 2.95758 D34 -2.94963 -0.00062 0.00000 -0.00598 -0.00604 -2.95567 D35 -0.00174 0.00002 0.00000 0.00280 0.00280 0.00106 D36 -3.09062 0.00024 0.00000 0.00323 0.00333 -3.08729 D37 -0.90727 0.00067 0.00000 -0.00319 -0.00321 -0.91048 D38 1.04421 -0.00001 0.00000 0.00561 0.00575 1.04996 D39 -3.05563 0.00041 0.00000 -0.00080 -0.00079 -3.05642 D40 -0.94511 0.00007 0.00000 0.00428 0.00433 -0.94078 D41 1.23824 0.00049 0.00000 -0.00213 -0.00221 1.23603 D42 1.03490 -0.00005 0.00000 0.00299 0.00299 1.03789 D43 -1.90807 -0.00067 0.00000 -0.00773 -0.00771 -1.91578 D44 2.96472 0.00051 0.00000 0.00414 0.00411 2.96883 D45 0.02176 -0.00011 0.00000 -0.00658 -0.00659 0.01517 D46 -0.56830 0.00132 0.00000 -0.03425 -0.03423 -0.60253 D47 2.77192 0.00069 0.00000 -0.04497 -0.04493 2.72699 Item Value Threshold Converged? Maximum Force 0.005523 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.044477 0.001800 NO RMS Displacement 0.010455 0.001200 NO Predicted change in Energy= 3.736915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121464 0.153125 -0.016397 2 1 0 -0.598300 0.710710 -0.783370 3 1 0 -1.269886 0.702797 0.905476 4 6 0 -2.955398 0.852622 -0.756315 5 1 0 -2.658253 0.492408 -1.736436 6 1 0 -2.848472 1.923814 -0.644281 7 6 0 -3.825994 0.141761 0.045064 8 6 0 -1.110527 -1.229691 -0.015526 9 1 0 -0.577876 -1.779872 -0.781455 10 1 0 -1.251253 -1.780473 0.906902 11 6 0 -2.931195 -1.961827 -0.757752 12 1 0 -2.806572 -3.031277 -0.647832 13 1 0 -2.638285 -1.594501 -1.736663 14 6 0 -3.814203 -1.266849 0.043954 15 1 0 -4.386533 -1.791112 0.808820 16 1 0 -4.406196 0.655157 0.811358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082982 0.000000 3 H 1.083521 1.817496 0.000000 4 C 2.097639 2.361521 2.371697 0.000000 5 H 2.331388 2.280219 2.991910 1.085673 0.000000 6 H 2.551889 2.560126 2.526769 1.082330 1.810499 7 C 2.705252 3.380534 2.754769 1.380386 2.158775 8 C 1.382859 2.148747 2.146661 2.878948 2.884894 9 H 2.148786 2.490667 3.080302 3.547290 3.225402 10 H 2.146654 3.080480 2.483340 3.550153 3.759371 11 C 2.880583 3.547606 3.553378 2.814553 2.656236 12 H 3.657693 4.347103 4.326370 3.888263 3.690991 13 H 2.883446 3.222469 3.759121 2.655193 2.087005 14 C 3.044801 3.864872 3.330957 2.422836 2.756990 15 H 3.888666 4.810914 3.992795 3.389266 3.831415 16 H 3.424424 4.128719 3.138083 2.145089 3.094034 6 7 8 9 10 6 H 0.000000 7 C 2.146266 0.000000 8 C 3.655185 3.042747 0.000000 9 H 4.346460 3.863428 1.083081 0.000000 10 H 4.321923 3.326716 1.083530 1.817687 0.000000 11 C 3.888177 2.422862 2.098036 2.360462 2.371954 12 H 4.955270 3.404042 2.553838 2.559483 2.529966 13 H 3.689989 2.756775 2.330116 2.278611 2.991133 14 C 3.403915 1.408660 2.704586 3.379099 2.752672 15 H 4.275256 2.152563 3.424464 4.127344 3.136832 16 H 2.480903 1.089687 3.885592 4.808581 3.986864 11 12 13 14 15 11 C 0.000000 12 H 1.082284 0.000000 13 H 1.085814 1.810580 0.000000 14 C 1.380373 2.146415 2.158874 0.000000 15 H 2.145064 2.481154 3.094271 1.089694 0.000000 16 H 3.389150 4.275258 3.831303 2.152550 2.446349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451453 -0.682074 -0.253505 2 1 0 1.992253 -1.231078 0.507402 3 1 0 1.300630 -1.234478 -1.173352 4 6 0 -0.362520 -1.409471 0.508389 5 1 0 -0.059378 -1.044170 1.484783 6 1 0 -0.240358 -2.478941 0.395479 7 6 0 -1.253467 -0.712607 -0.282850 8 6 0 1.440967 0.700745 -0.255001 9 1 0 1.974087 1.259521 0.504351 10 1 0 1.280792 1.248781 -1.175891 11 6 0 -0.381883 1.405015 0.508528 12 1 0 -0.275146 2.476206 0.396752 13 1 0 -0.071724 1.042798 1.484024 14 6 0 -1.263476 0.696018 -0.282386 15 1 0 -1.852892 1.210944 -1.040590 16 1 0 -1.834704 -1.235337 -1.042016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4109047 3.8974297 2.4706918 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 144.2106284244 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:\computaional year 3\exercise 1\cyclohaxene TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000126 -0.000629 -0.005996 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) = 0.112714727638 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.003811849 0.005843702 -0.001577356 2 1 0.000449882 -0.000002771 0.000008216 3 1 0.000265454 -0.000012358 0.000272322 4 6 0.006307373 0.000867188 -0.000574283 5 1 -0.000366228 -0.000011342 -0.000293946 6 1 -0.000135395 0.000113787 -0.000141747 7 6 -0.002528568 -0.003882944 0.002482834 8 6 -0.003523351 -0.006014377 -0.001574027 9 1 0.000445222 0.000028823 0.000051465 10 1 0.000291135 0.000018406 0.000267238 11 6 0.006291718 -0.000598925 -0.000655140 12 1 -0.000100724 -0.000097709 -0.000105389 13 1 -0.000441554 -0.000051267 -0.000276667 14 6 -0.002598185 0.003803985 0.002477801 15 1 -0.000266783 -0.000036374 -0.000175535 16 1 -0.000278145 0.000032174 -0.000185787 ------------------------------------------------------------------- Cartesian Forces: Max 0.006307373 RMS 0.002235901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004689405 RMS 0.000901230 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 --- -0.07583 0.00175 0.00783 0.00908 0.01033 Eigenvalues --- 0.01302 0.01422 0.01518 0.01694 0.01919 Eigenvalues --- 0.02104 0.02374 0.02641 0.02837 0.03251 Eigenvalues --- 0.03398 0.04093 0.04408 0.04769 0.05441 Eigenvalues --- 0.05847 0.06229 0.06613 0.08088 0.09286 Eigenvalues --- 0.10758 0.10973 0.12144 0.21730 0.22601 Eigenvalues --- 0.24998 0.26078 0.26435 0.27080 0.27227 Eigenvalues --- 0.27325 0.27686 0.27908 0.39629 0.60301 Eigenvalues --- 0.61712 0.67940 Eigenvectors required to have negative eigenvalues: R14 R3 D46 D47 D28 1 0.54185 0.49786 0.22799 0.21233 -0.19364 A14 D29 D8 D11 R10 1 0.18509 -0.17994 0.15558 -0.14584 0.13326 RFO step: Lambda0=4.550872273D-04 Lambda=-1.32342682D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00561195 RMS(Int)= 0.00004922 Iteration 2 RMS(Cart)= 0.00003801 RMS(Int)= 0.00002745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04654 0.00035 0.00000 -0.00017 -0.00018 2.04636 R2 2.04756 0.00019 0.00000 -0.00030 -0.00030 2.04726 R3 3.96396 -0.00263 0.00000 0.03488 0.03490 3.99886 R4 4.40568 -0.00071 0.00000 -0.00323 -0.00325 4.40243 R5 2.61323 0.00469 0.00000 -0.00278 -0.00278 2.61045 R6 4.30899 -0.00012 0.00000 -0.01931 -0.01932 4.28967 R7 2.05162 0.00022 0.00000 -0.00032 -0.00026 2.05136 R8 2.04531 0.00008 0.00000 -0.00069 -0.00069 2.04462 R9 2.60855 0.00418 0.00000 -0.00200 -0.00199 2.60656 R10 2.66198 -0.00174 0.00000 0.00461 0.00461 2.66659 R11 2.05921 0.00003 0.00000 0.00011 0.00011 2.05932 R12 2.04673 0.00017 0.00000 -0.00038 -0.00038 2.04634 R13 2.04758 0.00018 0.00000 -0.00027 -0.00027 2.04730 R14 3.96471 -0.00296 0.00000 0.03306 0.03306 3.99777 R15 4.40328 -0.00046 0.00000 0.00376 0.00374 4.40702 R16 2.04522 0.00007 0.00000 -0.00061 -0.00061 2.04461 R17 2.05189 0.00026 0.00000 -0.00046 -0.00043 2.05146 R18 2.60853 0.00420 0.00000 -0.00185 -0.00186 2.60667 R19 2.05922 0.00003 0.00000 0.00009 0.00009 2.05931 A1 1.99055 0.00006 0.00000 0.00294 0.00283 1.99337 A2 1.57164 0.00024 0.00000 -0.00862 -0.00862 1.56302 A3 2.10769 -0.00019 0.00000 0.00250 0.00246 2.11015 A4 1.58198 0.00003 0.00000 -0.01109 -0.01105 1.57093 A5 2.05283 0.00021 0.00000 -0.01076 -0.01079 2.04204 A6 2.10346 0.00002 0.00000 0.00273 0.00267 2.10614 A7 1.91835 0.00002 0.00000 0.00027 0.00026 1.91861 A8 1.72258 -0.00019 0.00000 0.00008 0.00013 1.72271 A9 1.77946 0.00010 0.00000 0.00394 0.00394 1.78340 A10 1.74660 -0.00035 0.00000 -0.00211 -0.00213 1.74447 A11 1.97663 0.00005 0.00000 0.00184 0.00180 1.97842 A12 2.12452 -0.00035 0.00000 0.00155 0.00146 2.12599 A13 2.10818 0.00008 0.00000 0.00306 0.00304 2.11122 A14 1.40824 -0.00087 0.00000 0.01665 0.01668 1.42492 A15 2.10507 0.00005 0.00000 0.00253 0.00252 2.10760 A16 2.09606 0.00001 0.00000 0.00068 0.00067 2.09673 A17 2.06705 -0.00005 0.00000 -0.00213 -0.00214 2.06491 A18 2.10762 -0.00015 0.00000 0.00269 0.00265 2.11027 A19 2.10344 0.00001 0.00000 0.00261 0.00255 2.10599 A20 1.91970 0.00000 0.00000 -0.00202 -0.00202 1.91768 A21 1.72228 -0.00020 0.00000 -0.00175 -0.00172 1.72057 A22 1.99072 0.00005 0.00000 0.00222 0.00214 1.99286 A23 1.57013 0.00018 0.00000 -0.00632 -0.00632 1.56381 A24 1.28759 0.00017 0.00000 -0.00522 -0.00521 1.28238 A25 1.58188 0.00005 0.00000 -0.00946 -0.00943 1.57245 A26 2.05340 0.00022 0.00000 -0.00988 -0.00990 2.04350 A27 1.78132 0.00006 0.00000 0.00085 0.00085 1.78217 A28 1.74565 -0.00029 0.00000 -0.00168 -0.00170 1.74395 A29 1.97663 0.00002 0.00000 0.00204 0.00199 1.97862 A30 2.10851 0.00002 0.00000 0.00273 0.00272 2.11123 A31 2.12451 -0.00037 0.00000 0.00090 0.00085 2.12536 A32 2.10513 0.00009 0.00000 0.00247 0.00246 2.10758 A33 2.06706 -0.00007 0.00000 -0.00219 -0.00219 2.06487 A34 2.09603 0.00000 0.00000 0.00071 0.00071 2.09674 D1 -1.05309 -0.00001 0.00000 0.00133 0.00130 -1.05178 D2 3.05396 0.00000 0.00000 -0.00262 -0.00262 3.05135 D3 0.93750 0.00005 0.00000 0.00410 0.00411 0.94160 D4 -1.23864 0.00006 0.00000 0.00015 0.00018 -1.23845 D5 3.08374 0.00009 0.00000 0.00228 0.00227 3.08602 D6 0.90761 0.00010 0.00000 -0.00167 -0.00165 0.90596 D7 0.00085 -0.00005 0.00000 0.00142 0.00141 0.00227 D8 2.69492 -0.00027 0.00000 0.02153 0.02154 2.71646 D9 -1.78732 -0.00020 0.00000 0.00948 0.00949 -1.77782 D10 -1.32954 -0.00014 0.00000 0.00846 0.00845 -1.32109 D11 -2.69298 0.00022 0.00000 -0.02056 -0.02058 -2.71355 D12 0.00109 0.00000 0.00000 -0.00045 -0.00045 0.00064 D13 1.80204 0.00007 0.00000 -0.01251 -0.01250 1.78954 D14 2.25982 0.00013 0.00000 -0.01352 -0.01354 2.24628 D15 1.79005 0.00017 0.00000 -0.00808 -0.00811 1.78194 D16 -1.79907 -0.00005 0.00000 0.01204 0.01202 -1.78705 D17 0.00188 0.00002 0.00000 -0.00002 -0.00003 0.00185 D18 0.45966 0.00008 0.00000 -0.00103 -0.00107 0.45859 D19 1.33196 0.00009 0.00000 -0.00801 -0.00799 1.32397 D20 -2.25716 -0.00012 0.00000 0.01210 0.01214 -2.24502 D21 -0.45621 -0.00006 0.00000 0.00005 0.00009 -0.45612 D22 0.00157 0.00001 0.00000 -0.00097 -0.00095 0.00062 D23 -0.86096 0.00027 0.00000 -0.00952 -0.00948 -0.87044 D24 1.38961 0.00025 0.00000 -0.00408 -0.00409 1.38552 D25 -2.15298 -0.00029 0.00000 0.01330 0.01328 -2.13971 D26 -1.03918 -0.00014 0.00000 0.00060 0.00058 -1.03860 D27 1.91427 -0.00009 0.00000 0.00701 0.00699 1.92126 D28 0.60390 0.00055 0.00000 -0.02241 -0.02241 0.58150 D29 -2.72583 0.00060 0.00000 -0.01600 -0.01599 -2.74183 D30 -2.96836 -0.00005 0.00000 -0.00405 -0.00406 -2.97242 D31 -0.01491 0.00000 0.00000 0.00235 0.00236 -0.01256 D32 0.00085 -0.00002 0.00000 -0.00179 -0.00179 -0.00094 D33 2.95758 0.00005 0.00000 0.00433 0.00433 2.96190 D34 -2.95567 -0.00008 0.00000 -0.00838 -0.00838 -2.96405 D35 0.00106 -0.00001 0.00000 -0.00226 -0.00226 -0.00120 D36 -3.08729 -0.00005 0.00000 -0.00157 -0.00156 -3.08885 D37 -0.91048 -0.00012 0.00000 0.00106 0.00105 -0.90944 D38 1.04996 0.00003 0.00000 -0.00128 -0.00126 1.04870 D39 -3.05642 -0.00004 0.00000 0.00134 0.00135 -3.05507 D40 -0.94078 -0.00002 0.00000 -0.00339 -0.00338 -0.94416 D41 1.23603 -0.00009 0.00000 -0.00076 -0.00077 1.23526 D42 1.03789 0.00027 0.00000 0.00310 0.00311 1.04100 D43 -1.91578 0.00021 0.00000 -0.00282 -0.00282 -1.91859 D44 2.96883 0.00014 0.00000 0.00409 0.00409 2.97293 D45 0.01517 0.00008 0.00000 -0.00183 -0.00184 0.01333 D46 -0.60253 -0.00078 0.00000 0.02035 0.02035 -0.58218 D47 2.72699 -0.00084 0.00000 0.01443 0.01442 2.74141 Item Value Threshold Converged? Maximum Force 0.004689 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.021772 0.001800 NO RMS Displacement 0.005612 0.001200 NO Predicted change in Energy= 1.626257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110551 0.151541 -0.014404 2 1 0 -0.597398 0.711554 -0.786225 3 1 0 -1.268538 0.703432 0.904362 4 6 0 -2.962332 0.856921 -0.756867 5 1 0 -2.650131 0.490233 -1.729725 6 1 0 -2.858392 1.928445 -0.648785 7 6 0 -3.828189 0.143402 0.045466 8 6 0 -1.099006 -1.229801 -0.013607 9 1 0 -0.574850 -1.782138 -0.783549 10 1 0 -1.248361 -1.783075 0.905800 11 6 0 -2.937494 -1.964829 -0.758703 12 1 0 -2.814395 -3.034436 -0.651795 13 1 0 -2.633771 -1.591609 -1.731820 14 6 0 -3.815412 -1.267639 0.044980 15 1 0 -4.389271 -1.789891 0.810141 16 1 0 -4.412316 0.654681 0.810278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082888 0.000000 3 H 1.083363 1.818950 0.000000 4 C 2.116107 2.369579 2.377431 0.000000 5 H 2.329666 2.269997 2.982057 1.085533 0.000000 6 H 2.571921 2.571344 2.537826 1.081966 1.811148 7 C 2.718310 3.384156 2.757381 1.379331 2.158568 8 C 1.381391 2.148816 2.146811 2.894621 2.882632 9 H 2.148877 2.493796 3.083554 3.558851 3.219582 10 H 2.146743 3.083809 2.486589 3.559738 3.752183 11 C 2.893221 3.555254 3.559609 2.821860 2.655709 12 H 3.668760 4.354950 4.333931 3.895585 3.689473 13 H 2.882411 3.216446 3.752403 2.655896 2.081908 14 C 3.055138 3.868296 3.333200 2.425790 2.756368 15 H 3.898595 4.814968 3.995562 3.390764 3.830730 16 H 3.440190 4.135898 3.145564 2.144597 3.095796 6 7 8 9 10 6 H 0.000000 7 C 2.146828 0.000000 8 C 3.670615 3.055751 0.000000 9 H 4.359032 3.870295 1.082879 0.000000 10 H 4.334088 3.332716 1.083387 1.818658 0.000000 11 C 3.895629 2.425832 2.115531 2.369827 2.378397 12 H 4.963077 3.407727 2.570321 2.569275 2.538596 13 H 3.689743 2.756019 2.332095 2.274791 2.985474 14 C 3.407660 1.411098 2.717301 3.384141 2.756163 15 H 4.277626 2.153407 3.437747 4.133971 3.142374 16 H 2.483147 1.089747 3.899754 4.817106 3.995296 11 12 13 14 15 11 C 0.000000 12 H 1.081962 0.000000 13 H 1.085586 1.811306 0.000000 14 C 1.379391 2.146882 2.158297 0.000000 15 H 2.144652 2.483220 3.095587 1.089741 0.000000 16 H 3.390963 4.277919 3.830313 2.153436 2.444681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.454409 -0.696401 -0.253321 2 1 0 1.978065 -1.254020 0.513160 3 1 0 1.289236 -1.249145 -1.170309 4 6 0 -0.386386 -1.409763 0.508581 5 1 0 -0.065630 -1.041534 1.478068 6 1 0 -0.278883 -2.480840 0.399560 7 6 0 -1.263717 -0.700192 -0.284739 8 6 0 1.459884 0.684978 -0.254424 9 1 0 1.989642 1.239747 0.509915 10 1 0 1.298486 1.237427 -1.172290 11 6 0 -0.373911 1.412070 0.509780 12 1 0 -0.256632 2.482187 0.401446 13 1 0 -0.058384 1.040360 1.479714 14 6 0 -1.257126 0.710891 -0.284574 15 1 0 -1.841250 1.230485 -1.043756 16 1 0 -1.853569 -1.214165 -1.043325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985064 3.8646577 2.4540719 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 144.0377099886 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:\computaional year 3\exercise 1\cyclohaxene TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000157 0.000908 0.005498 Ang= -0.64 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) = 0.112860299840 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 0.000446638 -0.000147519 0.000208459 2 1 -0.000025577 -0.000004259 0.000043292 3 1 -0.000053939 -0.000008154 -0.000043902 4 6 -0.000342467 0.000084985 -0.000232384 5 1 -0.000087009 0.000000164 -0.000046592 6 1 0.000060856 -0.000037533 0.000032804 7 6 0.000007863 0.000414794 0.000029254 8 6 0.000411181 0.000182628 0.000176570 9 1 -0.000093935 0.000004738 -0.000013787 10 1 -0.000066061 0.000009589 -0.000041975 11 6 -0.000326432 -0.000095418 -0.000184237 12 1 0.000049799 0.000029790 0.000019450 13 1 0.000008465 -0.000007781 0.000010937 14 6 -0.000004442 -0.000423947 0.000022776 15 1 -0.000002501 -0.000012975 0.000001522 16 1 0.000017559 0.000010900 0.000017813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446638 RMS 0.000159636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389632 RMS 0.000060717 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08262 0.00175 0.00805 0.00928 0.01038 Eigenvalues --- 0.01324 0.01459 0.01530 0.01716 0.01901 Eigenvalues --- 0.02105 0.02425 0.02643 0.02878 0.03331 Eigenvalues --- 0.03469 0.04122 0.04408 0.04755 0.05446 Eigenvalues --- 0.05852 0.06218 0.06618 0.08092 0.09255 Eigenvalues --- 0.10758 0.10974 0.12146 0.21748 0.22613 Eigenvalues --- 0.25003 0.26078 0.26435 0.27082 0.27227 Eigenvalues --- 0.27322 0.27686 0.27907 0.39587 0.60303 Eigenvalues --- 0.61706 0.67805 Eigenvectors required to have negative eigenvalues: R14 R3 D46 D47 D28 1 0.54385 0.50044 0.22367 0.21048 -0.19025 A14 D29 D8 D11 R10 1 0.18754 -0.17814 0.15477 -0.14399 0.14230 RFO step: Lambda0=2.222333810D-06 Lambda=-2.35879357D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122481 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04636 -0.00007 0.00000 -0.00018 -0.00018 2.04618 R2 2.04726 -0.00003 0.00000 -0.00008 -0.00008 2.04718 R3 3.99886 0.00024 0.00000 -0.00233 -0.00233 3.99653 R4 4.40243 0.00012 0.00000 0.00458 0.00458 4.40701 R5 2.61045 -0.00008 0.00000 0.00073 0.00073 2.61118 R6 4.28967 0.00006 0.00000 0.00673 0.00673 4.29641 R7 2.05136 -0.00002 0.00000 0.00003 0.00003 2.05139 R8 2.04462 -0.00003 0.00000 -0.00011 -0.00011 2.04450 R9 2.60656 0.00000 0.00000 0.00079 0.00079 2.60735 R10 2.66659 0.00039 0.00000 0.00013 0.00013 2.66672 R11 2.05932 0.00001 0.00000 -0.00015 -0.00015 2.05917 R12 2.04634 -0.00004 0.00000 -0.00014 -0.00014 2.04621 R13 2.04730 -0.00003 0.00000 -0.00009 -0.00009 2.04722 R14 3.99777 0.00026 0.00000 -0.00196 -0.00196 3.99581 R15 4.40702 0.00006 0.00000 0.00052 0.00052 4.40754 R16 2.04461 -0.00002 0.00000 -0.00008 -0.00008 2.04453 R17 2.05146 -0.00002 0.00000 -0.00002 -0.00002 2.05145 R18 2.60667 -0.00001 0.00000 0.00074 0.00074 2.60742 R19 2.05931 0.00001 0.00000 -0.00016 -0.00016 2.05915 A1 1.99337 0.00000 0.00000 0.00010 0.00010 1.99348 A2 1.56302 -0.00003 0.00000 0.00017 0.00017 1.56318 A3 2.11015 0.00000 0.00000 0.00006 0.00006 2.11021 A4 1.57093 -0.00001 0.00000 0.00102 0.00102 1.57194 A5 2.04204 -0.00003 0.00000 0.00087 0.00087 2.04290 A6 2.10614 0.00002 0.00000 -0.00031 -0.00031 2.10583 A7 1.91861 0.00000 0.00000 -0.00072 -0.00072 1.91789 A8 1.72271 0.00001 0.00000 -0.00146 -0.00146 1.72124 A9 1.78340 -0.00004 0.00000 -0.00225 -0.00225 1.78115 A10 1.74447 0.00003 0.00000 -0.00034 -0.00034 1.74413 A11 1.97842 0.00000 0.00000 0.00029 0.00029 1.97872 A12 2.12599 0.00003 0.00000 -0.00070 -0.00070 2.12529 A13 2.11122 -0.00001 0.00000 0.00007 0.00007 2.11129 A14 1.42492 0.00004 0.00000 -0.00405 -0.00404 1.42088 A15 2.10760 -0.00004 0.00000 -0.00078 -0.00078 2.10682 A16 2.09673 0.00001 0.00000 0.00018 0.00018 2.09691 A17 2.06491 0.00003 0.00000 0.00050 0.00050 2.06541 A18 2.11027 0.00000 0.00000 -0.00011 -0.00011 2.11016 A19 2.10599 0.00002 0.00000 -0.00027 -0.00027 2.10572 A20 1.91768 0.00002 0.00000 0.00020 0.00020 1.91787 A21 1.72057 0.00002 0.00000 0.00024 0.00024 1.72081 A22 1.99286 0.00000 0.00000 0.00049 0.00049 1.99335 A23 1.56381 -0.00004 0.00000 -0.00012 -0.00012 1.56369 A24 1.28238 -0.00003 0.00000 -0.00018 -0.00018 1.28220 A25 1.57245 -0.00002 0.00000 -0.00029 -0.00029 1.57216 A26 2.04350 -0.00004 0.00000 -0.00030 -0.00030 2.04320 A27 1.78217 -0.00003 0.00000 -0.00081 -0.00081 1.78135 A28 1.74395 0.00003 0.00000 0.00022 0.00022 1.74417 A29 1.97862 0.00001 0.00000 -0.00001 -0.00001 1.97861 A30 2.11123 -0.00001 0.00000 0.00000 0.00000 2.11122 A31 2.12536 0.00003 0.00000 -0.00023 -0.00023 2.12513 A32 2.10758 -0.00006 0.00000 -0.00083 -0.00084 2.10675 A33 2.06487 0.00004 0.00000 0.00057 0.00057 2.06544 A34 2.09674 0.00002 0.00000 0.00020 0.00020 2.09694 D1 -1.05178 0.00000 0.00000 0.00146 0.00146 -1.05033 D2 3.05135 0.00002 0.00000 0.00233 0.00233 3.05367 D3 0.94160 0.00000 0.00000 0.00155 0.00155 0.94315 D4 -1.23845 0.00001 0.00000 0.00242 0.00242 -1.23603 D5 3.08602 0.00002 0.00000 0.00149 0.00149 3.08750 D6 0.90596 0.00003 0.00000 0.00236 0.00236 0.90832 D7 0.00227 0.00000 0.00000 -0.00108 -0.00108 0.00118 D8 2.71646 0.00004 0.00000 -0.00065 -0.00065 2.71581 D9 -1.77782 0.00003 0.00000 -0.00102 -0.00102 -1.77884 D10 -1.32109 0.00002 0.00000 -0.00101 -0.00101 -1.32210 D11 -2.71355 -0.00004 0.00000 -0.00070 -0.00070 -2.71425 D12 0.00064 0.00000 0.00000 -0.00026 -0.00026 0.00038 D13 1.78954 -0.00001 0.00000 -0.00063 -0.00063 1.78891 D14 2.24628 -0.00002 0.00000 -0.00063 -0.00063 2.24565 D15 1.78194 -0.00004 0.00000 -0.00134 -0.00134 1.78060 D16 -1.78705 0.00000 0.00000 -0.00090 -0.00090 -1.78795 D17 0.00185 0.00000 0.00000 -0.00127 -0.00127 0.00058 D18 0.45859 -0.00002 0.00000 -0.00127 -0.00127 0.45732 D19 1.32397 -0.00002 0.00000 -0.00037 -0.00037 1.32361 D20 -2.24502 0.00002 0.00000 0.00007 0.00007 -2.24495 D21 -0.45612 0.00002 0.00000 -0.00030 -0.00030 -0.45642 D22 0.00062 0.00000 0.00000 -0.00030 -0.00030 0.00032 D23 -0.87044 -0.00003 0.00000 -0.00068 -0.00068 -0.87112 D24 1.38552 -0.00004 0.00000 -0.00122 -0.00122 1.38430 D25 -2.13971 0.00001 0.00000 -0.00209 -0.00209 -2.14180 D26 -1.03860 0.00000 0.00000 -0.00198 -0.00198 -1.04058 D27 1.92126 -0.00001 0.00000 -0.00249 -0.00249 1.91876 D28 0.58150 -0.00003 0.00000 0.00192 0.00193 0.58342 D29 -2.74183 -0.00004 0.00000 0.00141 0.00141 -2.74042 D30 -2.97242 0.00003 0.00000 0.00102 0.00102 -2.97140 D31 -0.01256 0.00003 0.00000 0.00050 0.00050 -0.01205 D32 -0.00094 0.00001 0.00000 0.00116 0.00116 0.00022 D33 2.96190 0.00000 0.00000 0.00078 0.00078 2.96268 D34 -2.96405 0.00002 0.00000 0.00170 0.00170 -2.96235 D35 -0.00120 0.00001 0.00000 0.00132 0.00132 0.00012 D36 -3.08885 -0.00002 0.00000 0.00034 0.00034 -3.08851 D37 -0.90944 -0.00003 0.00000 0.00013 0.00013 -0.90931 D38 1.04870 -0.00001 0.00000 0.00046 0.00046 1.04916 D39 -3.05507 -0.00002 0.00000 0.00025 0.00025 -3.05483 D40 -0.94416 -0.00001 0.00000 -0.00003 -0.00003 -0.94419 D41 1.23526 -0.00002 0.00000 -0.00025 -0.00025 1.23501 D42 1.04100 -0.00003 0.00000 -0.00032 -0.00032 1.04068 D43 -1.91859 -0.00002 0.00000 0.00003 0.00003 -1.91856 D44 2.97293 -0.00005 0.00000 -0.00117 -0.00117 2.97175 D45 0.01333 -0.00003 0.00000 -0.00082 -0.00082 0.01251 D46 -0.58218 0.00005 0.00000 -0.00187 -0.00187 -0.58405 D47 2.74141 0.00006 0.00000 -0.00152 -0.00152 2.73989 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.004920 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-6.822236D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111283 0.152102 -0.013727 2 1 0 -0.597507 0.712632 -0.784622 3 1 0 -1.269875 0.703119 0.905408 4 6 0 -2.961615 0.855905 -0.757780 5 1 0 -2.652388 0.488645 -1.731391 6 1 0 -2.855789 1.927187 -0.649734 7 6 0 -3.827768 0.143411 0.045865 8 6 0 -1.099598 -1.229626 -0.013749 9 1 0 -0.575483 -1.781318 -0.784079 10 1 0 -1.249209 -1.783188 0.905389 11 6 0 -2.937017 -1.964423 -0.758760 12 1 0 -2.812952 -3.033863 -0.651752 13 1 0 -2.634532 -1.591172 -1.732242 14 6 0 -3.815577 -1.267706 0.045306 15 1 0 -4.389383 -1.790263 0.810182 16 1 0 -4.410431 0.655350 0.811235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082792 0.000000 3 H 1.083319 1.818893 0.000000 4 C 2.114871 2.368598 2.377292 0.000000 5 H 2.332087 2.273560 2.984970 1.085550 0.000000 6 H 2.568800 2.567718 2.536125 1.081905 1.811285 7 C 2.717152 3.383535 2.755885 1.379751 2.158551 8 C 1.381777 2.149118 2.146939 2.893117 2.883384 9 H 2.149101 2.494048 3.083663 3.556581 3.219265 10 H 2.146891 3.083824 2.486392 3.558549 3.752698 11 C 2.892759 3.555362 3.558735 2.820436 2.654160 12 H 3.667850 4.354547 4.332536 3.894052 3.687745 13 H 2.883155 3.217913 3.752766 2.654194 2.079894 14 C 3.054921 3.868656 3.332345 2.425679 2.755799 15 H 3.898402 4.815205 3.994664 3.391051 3.830165 16 H 3.437760 4.133815 3.142330 2.145017 3.095715 6 7 8 9 10 6 H 0.000000 7 C 2.147197 0.000000 8 C 3.667990 3.054782 0.000000 9 H 4.355555 3.869205 1.082806 0.000000 10 H 4.332018 3.331596 1.083341 1.818849 0.000000 11 C 3.893984 2.425660 2.114492 2.368758 2.377169 12 H 4.961235 3.407579 2.568638 2.567616 2.536567 13 H 3.687767 2.755767 2.332371 2.274830 2.985479 14 C 3.407581 1.411170 2.716888 3.383769 2.755306 15 H 4.278165 2.153761 3.437420 4.133713 3.141624 16 H 2.483729 1.089665 3.898121 4.815517 3.993576 11 12 13 14 15 11 C 0.000000 12 H 1.081917 0.000000 13 H 1.085578 1.811256 0.000000 14 C 1.379785 2.147198 2.158512 0.000000 15 H 2.145059 2.483733 3.095651 1.089658 0.000000 16 H 3.391024 4.278150 3.830137 2.153750 2.445703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456188 -0.691667 -0.253931 2 1 0 1.982494 -1.247849 0.511643 3 1 0 1.292412 -1.244184 -1.171255 4 6 0 -0.380539 -1.410108 0.509586 5 1 0 -0.064094 -1.040119 1.479839 6 1 0 -0.267248 -2.480534 0.400632 7 6 0 -1.260753 -0.704806 -0.285072 8 6 0 1.456774 0.690110 -0.254282 9 1 0 1.984479 1.246197 0.510417 10 1 0 1.293106 1.242209 -1.171902 11 6 0 -0.378586 1.410327 0.509798 12 1 0 -0.264242 2.480700 0.401304 13 1 0 -0.062936 1.039775 1.480126 14 6 0 -1.259893 0.706364 -0.284897 15 1 0 -1.845854 1.224093 -1.043817 16 1 0 -1.847268 -1.221610 -1.044206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993422 3.8662083 2.4556601 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 144.0484882729 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:\computaional year 3\exercise 1\cyclohaxene TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000060 -0.000036 -0.001807 Ang= 0.21 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) = 0.112860307674 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 0.000005831 -0.000075750 0.000000664 2 1 0.000050791 -0.000006561 0.000028537 3 1 0.000009034 -0.000003233 -0.000001963 4 6 -0.000034340 -0.000017657 0.000027047 5 1 -0.000039692 0.000011815 -0.000025206 6 1 -0.000020563 0.000004680 -0.000004532 7 6 0.000025164 -0.000000391 -0.000020529 8 6 0.000023265 0.000071991 0.000017462 9 1 0.000010574 0.000004384 0.000010250 10 1 0.000022560 0.000004079 0.000000563 11 6 -0.000065686 0.000011399 -0.000000310 12 1 -0.000005492 0.000000244 0.000005794 13 1 -0.000015218 -0.000009271 -0.000006822 14 6 0.000041154 0.000004622 -0.000018829 15 1 -0.000001948 -0.000003362 -0.000005023 16 1 -0.000005435 0.000003010 -0.000007102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075750 RMS 0.000024690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064684 RMS 0.000012367 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08070 0.00129 0.00804 0.00899 0.01038 Eigenvalues --- 0.01331 0.01422 0.01557 0.01679 0.01905 Eigenvalues --- 0.02107 0.02442 0.02643 0.02865 0.03322 Eigenvalues --- 0.03493 0.04141 0.04412 0.04715 0.05444 Eigenvalues --- 0.05850 0.06193 0.06595 0.08086 0.09188 Eigenvalues --- 0.10752 0.10973 0.12145 0.21745 0.22611 Eigenvalues --- 0.25002 0.26078 0.26437 0.27082 0.27227 Eigenvalues --- 0.27322 0.27686 0.27907 0.39699 0.60303 Eigenvalues --- 0.61707 0.67972 Eigenvectors required to have negative eigenvalues: R14 R3 D46 D47 D28 1 0.54391 0.49982 0.22048 0.20747 -0.18918 A14 D29 D8 D11 R10 1 0.18008 -0.17728 0.15861 -0.14991 0.14291 RFO step: Lambda0=2.469217490D-08 Lambda=-2.00780956D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053934 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04618 0.00000 0.00000 -0.00001 -0.00001 2.04617 R2 2.04718 0.00000 0.00000 0.00001 0.00001 2.04718 R3 3.99653 0.00003 0.00000 0.00003 0.00003 3.99655 R4 4.40701 0.00002 0.00000 0.00061 0.00061 4.40761 R5 2.61118 -0.00006 0.00000 0.00000 0.00000 2.61118 R6 4.29641 0.00003 0.00000 0.00220 0.00220 4.29861 R7 2.05139 0.00000 0.00000 -0.00001 -0.00001 2.05139 R8 2.04450 0.00000 0.00000 0.00002 0.00002 2.04452 R9 2.60735 -0.00004 0.00000 0.00003 0.00003 2.60738 R10 2.66672 -0.00002 0.00000 -0.00014 -0.00014 2.66659 R11 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R12 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R13 2.04722 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 3.99581 0.00004 0.00000 0.00021 0.00021 3.99602 R15 4.40754 0.00002 0.00000 0.00046 0.00046 4.40800 R16 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R17 2.05145 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R18 2.60742 -0.00005 0.00000 0.00002 0.00002 2.60744 R19 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 A1 1.99348 0.00000 0.00000 -0.00012 -0.00012 1.99336 A2 1.56318 0.00001 0.00000 0.00042 0.00042 1.56360 A3 2.11021 0.00000 0.00000 0.00001 0.00001 2.11021 A4 1.57194 0.00000 0.00000 0.00012 0.00012 1.57206 A5 2.04290 0.00000 0.00000 0.00016 0.00016 2.04306 A6 2.10583 -0.00001 0.00000 -0.00011 -0.00011 2.10572 A7 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A8 1.72124 0.00001 0.00000 -0.00032 -0.00032 1.72093 A9 1.78115 0.00001 0.00000 0.00040 0.00040 1.78155 A10 1.74413 0.00000 0.00000 -0.00016 -0.00016 1.74397 A11 1.97872 0.00000 0.00000 -0.00010 -0.00010 1.97861 A12 2.12529 0.00000 0.00000 -0.00001 -0.00001 2.12528 A13 2.11129 -0.00001 0.00000 -0.00008 -0.00008 2.11121 A14 1.42088 0.00001 0.00000 -0.00060 -0.00060 1.42028 A15 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A16 2.09691 0.00000 0.00000 -0.00005 -0.00005 2.09687 A17 2.06541 0.00000 0.00000 0.00005 0.00005 2.06546 A18 2.11016 0.00000 0.00000 -0.00005 -0.00005 2.11011 A19 2.10572 -0.00001 0.00000 0.00000 0.00000 2.10572 A20 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A21 1.72081 0.00000 0.00000 0.00046 0.00046 1.72127 A22 1.99335 0.00000 0.00000 -0.00004 -0.00004 1.99331 A23 1.56369 0.00001 0.00000 0.00045 0.00045 1.56414 A24 1.28220 0.00000 0.00000 0.00011 0.00011 1.28230 A25 1.57216 0.00001 0.00000 -0.00024 -0.00024 1.57191 A26 2.04320 0.00000 0.00000 -0.00040 -0.00040 2.04280 A27 1.78135 0.00000 0.00000 -0.00007 -0.00007 1.78128 A28 1.74417 0.00000 0.00000 0.00000 0.00000 1.74418 A29 1.97861 0.00000 0.00000 0.00002 0.00002 1.97863 A30 2.11122 0.00000 0.00000 -0.00010 -0.00010 2.11112 A31 2.12513 0.00001 0.00000 0.00005 0.00005 2.12519 A32 2.10675 0.00001 0.00000 0.00011 0.00011 2.10686 A33 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 A34 2.09694 -0.00001 0.00000 -0.00010 -0.00010 2.09684 D1 -1.05033 0.00000 0.00000 0.00106 0.00106 -1.04926 D2 3.05367 0.00000 0.00000 0.00107 0.00107 3.05475 D3 0.94315 0.00000 0.00000 0.00094 0.00094 0.94409 D4 -1.23603 0.00000 0.00000 0.00095 0.00095 -1.23508 D5 3.08750 -0.00001 0.00000 0.00087 0.00087 3.08838 D6 0.90832 -0.00001 0.00000 0.00088 0.00088 0.90920 D7 0.00118 0.00000 0.00000 -0.00107 -0.00107 0.00011 D8 2.71581 -0.00002 0.00000 -0.00133 -0.00133 2.71448 D9 -1.77884 -0.00001 0.00000 -0.00163 -0.00163 -1.78047 D10 -1.32210 -0.00001 0.00000 -0.00146 -0.00146 -1.32356 D11 -2.71425 0.00001 0.00000 -0.00043 -0.00043 -2.71468 D12 0.00038 0.00000 0.00000 -0.00069 -0.00069 -0.00031 D13 1.78891 0.00000 0.00000 -0.00099 -0.00099 1.78792 D14 2.24565 0.00000 0.00000 -0.00082 -0.00082 2.24483 D15 1.78060 0.00001 0.00000 -0.00053 -0.00053 1.78007 D16 -1.78795 0.00000 0.00000 -0.00079 -0.00079 -1.78874 D17 0.00058 0.00000 0.00000 -0.00109 -0.00109 -0.00051 D18 0.45732 0.00000 0.00000 -0.00092 -0.00092 0.45640 D19 1.32361 0.00001 0.00000 -0.00029 -0.00029 1.32332 D20 -2.24495 0.00000 0.00000 -0.00055 -0.00055 -2.24550 D21 -0.45642 0.00000 0.00000 -0.00085 -0.00085 -0.45727 D22 0.00032 0.00000 0.00000 -0.00068 -0.00068 -0.00036 D23 -0.87112 0.00000 0.00000 -0.00061 -0.00061 -0.87172 D24 1.38430 0.00001 0.00000 0.00041 0.00041 1.38471 D25 -2.14180 0.00000 0.00000 -0.00015 -0.00015 -2.14195 D26 -1.04058 0.00001 0.00000 0.00007 0.00007 -1.04051 D27 1.91876 0.00001 0.00000 0.00010 0.00010 1.91886 D28 0.58342 0.00000 0.00000 0.00034 0.00034 0.58376 D29 -2.74042 0.00001 0.00000 0.00037 0.00037 -2.74005 D30 -2.97140 -0.00001 0.00000 -0.00027 -0.00027 -2.97167 D31 -0.01205 -0.00001 0.00000 -0.00024 -0.00024 -0.01230 D32 0.00022 0.00000 0.00000 -0.00043 -0.00043 -0.00022 D33 2.96268 0.00000 0.00000 -0.00036 -0.00036 2.96233 D34 -2.96235 -0.00001 0.00000 -0.00045 -0.00045 -2.96279 D35 0.00012 0.00000 0.00000 -0.00037 -0.00037 -0.00025 D36 -3.08851 0.00001 0.00000 0.00107 0.00107 -3.08744 D37 -0.90931 0.00001 0.00000 0.00094 0.00094 -0.90837 D38 1.04916 0.00000 0.00000 0.00093 0.00093 1.05009 D39 -3.05483 0.00000 0.00000 0.00080 0.00080 -3.05403 D40 -0.94419 0.00000 0.00000 0.00096 0.00096 -0.94323 D41 1.23501 0.00000 0.00000 0.00083 0.00083 1.23584 D42 1.04068 0.00000 0.00000 0.00011 0.00011 1.04079 D43 -1.91856 -0.00001 0.00000 0.00002 0.00002 -1.91854 D44 2.97175 0.00000 0.00000 -0.00002 -0.00002 2.97173 D45 0.01251 0.00000 0.00000 -0.00011 -0.00011 0.01240 D46 -0.58405 0.00000 0.00000 -0.00010 -0.00010 -0.58415 D47 2.73989 0.00000 0.00000 -0.00019 -0.00019 2.73971 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002281 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-8.804454D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111418 0.152064 -0.013391 2 1 0 -0.596956 0.713152 -0.783415 3 1 0 -1.270531 0.702430 0.906049 4 6 0 -2.961531 0.855887 -0.758010 5 1 0 -2.652399 0.488537 -1.731614 6 1 0 -2.856026 1.927245 -0.650316 7 6 0 -3.827765 0.143536 0.045700 8 6 0 -1.099420 -1.229659 -0.014183 9 1 0 -0.575175 -1.780749 -0.784844 10 1 0 -1.248658 -1.783759 0.904682 11 6 0 -2.937180 -1.964524 -0.758595 12 1 0 -2.813169 -3.033934 -0.651175 13 1 0 -2.635009 -1.591702 -1.732318 14 6 0 -3.815495 -1.267508 0.045502 15 1 0 -4.389112 -1.789905 0.810643 16 1 0 -4.410564 0.655682 0.810834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082787 0.000000 3 H 1.083323 1.818821 0.000000 4 C 2.114886 2.369015 2.377419 0.000000 5 H 2.332408 2.274726 2.985394 1.085547 0.000000 6 H 2.569163 2.568099 2.536974 1.081914 1.811228 7 C 2.717002 3.383787 2.755360 1.379766 2.158554 8 C 1.381776 2.149116 2.146875 2.893136 2.883316 9 H 2.149061 2.493996 3.083637 3.556299 3.218834 10 H 2.146882 3.083658 2.486285 3.558961 3.752849 11 C 2.892867 3.556291 3.558286 2.820515 2.654312 12 H 3.667876 4.355427 4.331870 3.894115 3.687954 13 H 2.883879 3.219693 3.753108 2.654540 2.080312 14 C 3.054617 3.868994 3.331372 2.425632 2.755836 15 H 3.897891 4.815264 3.993292 3.390999 3.830215 16 H 3.437636 4.133828 3.141823 2.145006 3.095662 6 7 8 9 10 6 H 0.000000 7 C 2.147169 0.000000 8 C 3.668293 3.055015 0.000000 9 H 4.355410 3.869368 1.082797 0.000000 10 H 4.332805 3.332282 1.083334 1.818814 0.000000 11 C 3.894120 2.425684 2.114601 2.369289 2.377030 12 H 4.961365 3.407544 2.568678 2.568454 2.536005 13 H 3.688165 2.755914 2.332615 2.275161 2.985401 14 C 3.407520 1.411097 2.716995 3.384164 2.755604 15 H 4.278079 2.153704 3.437483 4.134220 3.141868 16 H 2.483631 1.089669 3.898569 4.815868 3.994662 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085559 1.811255 0.000000 14 C 1.379797 2.147156 2.158539 0.000000 15 H 2.145019 2.483570 3.095612 1.089668 0.000000 16 H 3.391083 4.278131 3.830268 2.153718 2.445681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455481 -0.692801 -0.254278 2 1 0 1.982000 -1.249987 0.510411 3 1 0 1.290737 -1.244511 -1.171919 4 6 0 -0.381620 -1.409776 0.509758 5 1 0 -0.064982 -1.039984 1.480019 6 1 0 -0.269521 -2.480371 0.401131 7 6 0 -1.261326 -0.703875 -0.284959 8 6 0 1.457520 0.688973 -0.253823 9 1 0 1.985805 1.244006 0.511227 10 1 0 1.294688 1.241771 -1.171163 11 6 0 -0.377610 1.410736 0.509653 12 1 0 -0.262446 2.480989 0.400778 13 1 0 -0.062591 1.040327 1.480220 14 6 0 -1.259234 0.707220 -0.285107 15 1 0 -1.844574 1.225291 -1.044288 16 1 0 -1.848384 -1.220387 -1.043878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992132 3.8661067 2.4555993 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 144.0470968773 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:\computaional year 3\exercise 1\cyclohaxene TS1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 0.000398 Ang= 0.05 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) = 0.112860210400 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 0.000006386 -0.000040374 0.000006938 2 1 0.000016266 -0.000003111 0.000007564 3 1 0.000007197 0.000003099 -0.000000425 4 6 -0.000025412 -0.000013365 0.000008728 5 1 -0.000020832 0.000004205 -0.000015753 6 1 -0.000000538 -0.000001975 0.000005885 7 6 0.000026034 0.000033279 -0.000013768 8 6 0.000004146 0.000049472 0.000012217 9 1 0.000001183 -0.000000990 0.000003380 10 1 0.000009306 0.000000455 0.000000845 11 6 -0.000037935 0.000012891 0.000012885 12 1 -0.000001353 0.000001142 0.000000801 13 1 -0.000006492 -0.000001143 -0.000003656 14 6 0.000028411 -0.000042955 -0.000018823 15 1 -0.000004201 -0.000002405 -0.000004383 16 1 -0.000002166 0.000001775 -0.000002433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049472 RMS 0.000016668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042132 RMS 0.000007551 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08217 0.00211 0.00789 0.00903 0.01043 Eigenvalues --- 0.01327 0.01389 0.01572 0.01673 0.01882 Eigenvalues --- 0.02108 0.02446 0.02645 0.02875 0.03322 Eigenvalues --- 0.03506 0.04145 0.04415 0.04692 0.05442 Eigenvalues --- 0.05849 0.06176 0.06587 0.08080 0.09146 Eigenvalues --- 0.10757 0.10973 0.12144 0.21745 0.22611 Eigenvalues --- 0.25002 0.26078 0.26438 0.27082 0.27227 Eigenvalues --- 0.27323 0.27686 0.27908 0.39811 0.60303 Eigenvalues --- 0.61711 0.67925 Eigenvectors required to have negative eigenvalues: R14 R3 D46 D47 D28 1 0.54901 0.50345 0.21789 0.20429 -0.18540 A14 D29 D11 D8 R10 1 0.17578 -0.17383 -0.15337 0.14709 0.14145 RFO step: Lambda0=8.059370532D-09 Lambda=-4.28796998D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013569 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 2.04617 0.00000 0.00000 0.00001 0.00001 2.04618 R2 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R3 3.99655 0.00001 0.00000 -0.00027 -0.00027 3.99628 R4 4.40761 0.00001 0.00000 0.00058 0.00058 4.40820 R5 2.61118 -0.00004 0.00000 -0.00002 -0.00002 2.61116 R6 4.29861 0.00001 0.00000 0.00107 0.00107 4.29968 R7 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R9 2.60738 -0.00003 0.00000 0.00001 0.00001 2.60739 R10 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R14 3.99602 0.00002 0.00000 0.00021 0.00021 3.99623 R15 4.40800 0.00001 0.00000 0.00016 0.00016 4.40816 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R17 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R18 2.60744 -0.00004 0.00000 -0.00004 -0.00004 2.60740 R19 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 A1 1.99336 0.00000 0.00000 -0.00007 -0.00007 1.99329 A2 1.56360 0.00000 0.00000 0.00020 0.00020 1.56380 A3 2.11021 0.00000 0.00000 -0.00003 -0.00003 2.11018 A4 1.57206 0.00000 0.00000 0.00012 0.00012 1.57218 A5 2.04306 0.00000 0.00000 0.00008 0.00008 2.04314 A6 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A7 1.91790 0.00000 0.00000 -0.00008 -0.00008 1.91783 A8 1.72093 0.00000 0.00000 -0.00010 -0.00010 1.72083 A9 1.78155 0.00000 0.00000 -0.00020 -0.00020 1.78134 A10 1.74397 0.00000 0.00000 -0.00003 -0.00003 1.74393 A11 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A12 2.12528 0.00000 0.00000 -0.00005 -0.00005 2.12523 A13 2.11121 0.00000 0.00000 -0.00003 -0.00003 2.11118 A14 1.42028 0.00000 0.00000 -0.00043 -0.00043 1.41984 A15 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A16 2.09687 0.00000 0.00000 0.00000 0.00000 2.09686 A17 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A18 2.11011 0.00000 0.00000 0.00001 0.00001 2.11011 A19 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A20 1.91788 0.00000 0.00000 0.00008 0.00008 1.91796 A21 1.72127 0.00000 0.00000 0.00011 0.00011 1.72138 A22 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99329 A23 1.56414 0.00000 0.00000 -0.00012 -0.00012 1.56403 A24 1.28230 0.00000 0.00000 -0.00013 -0.00013 1.28217 A25 1.57191 0.00000 0.00000 0.00004 0.00004 1.57195 A26 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 A27 1.78128 0.00000 0.00000 0.00010 0.00010 1.78138 A28 1.74418 0.00000 0.00000 -0.00008 -0.00008 1.74410 A29 1.97863 0.00000 0.00000 0.00001 0.00001 1.97864 A30 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A31 2.12519 0.00000 0.00000 -0.00001 -0.00001 2.12518 A32 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A33 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A34 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 D1 -1.04926 0.00000 0.00000 0.00008 0.00008 -1.04919 D2 3.05475 0.00000 0.00000 0.00019 0.00019 3.05494 D3 0.94409 0.00000 0.00000 0.00001 0.00001 0.94410 D4 -1.23508 0.00000 0.00000 0.00013 0.00013 -1.23496 D5 3.08838 0.00000 0.00000 0.00005 0.00005 3.08842 D6 0.90920 0.00000 0.00000 0.00016 0.00016 0.90937 D7 0.00011 0.00000 0.00000 -0.00039 -0.00039 -0.00028 D8 2.71448 -0.00001 0.00000 -0.00041 -0.00041 2.71407 D9 -1.78047 0.00000 0.00000 -0.00030 -0.00030 -1.78077 D10 -1.32356 0.00000 0.00000 -0.00030 -0.00030 -1.32386 D11 -2.71468 0.00000 0.00000 -0.00011 -0.00011 -2.71479 D12 -0.00031 0.00000 0.00000 -0.00013 -0.00013 -0.00044 D13 1.78792 0.00000 0.00000 -0.00002 -0.00002 1.78790 D14 2.24483 0.00000 0.00000 -0.00002 -0.00002 2.24481 D15 1.78007 0.00000 0.00000 -0.00021 -0.00021 1.77986 D16 -1.78874 0.00000 0.00000 -0.00023 -0.00023 -1.78897 D17 -0.00051 0.00000 0.00000 -0.00012 -0.00012 -0.00063 D18 0.45640 0.00000 0.00000 -0.00012 -0.00012 0.45628 D19 1.32332 0.00000 0.00000 -0.00013 -0.00013 1.32318 D20 -2.24550 0.00000 0.00000 -0.00015 -0.00015 -2.24565 D21 -0.45727 0.00000 0.00000 -0.00004 -0.00004 -0.45730 D22 -0.00036 0.00000 0.00000 -0.00004 -0.00004 -0.00040 D23 -0.87172 0.00000 0.00000 0.00009 0.00009 -0.87164 D24 1.38471 0.00000 0.00000 -0.00001 -0.00001 1.38471 D25 -2.14195 0.00000 0.00000 -0.00021 -0.00021 -2.14216 D26 -1.04051 0.00000 0.00000 -0.00025 -0.00025 -1.04075 D27 1.91886 0.00000 0.00000 -0.00021 -0.00021 1.91865 D28 0.58376 0.00000 0.00000 0.00025 0.00025 0.58401 D29 -2.74005 0.00000 0.00000 0.00028 0.00028 -2.73978 D30 -2.97167 0.00000 0.00000 0.00004 0.00004 -2.97163 D31 -0.01230 0.00000 0.00000 0.00007 0.00007 -0.01223 D32 -0.00022 0.00000 0.00000 0.00013 0.00013 -0.00008 D33 2.96233 0.00000 0.00000 0.00021 0.00021 2.96254 D34 -2.96279 0.00000 0.00000 0.00010 0.00010 -2.96269 D35 -0.00025 0.00000 0.00000 0.00018 0.00018 -0.00007 D36 -3.08744 0.00000 0.00000 0.00008 0.00008 -3.08737 D37 -0.90837 0.00000 0.00000 0.00008 0.00008 -0.90829 D38 1.05009 0.00000 0.00000 0.00010 0.00010 1.05019 D39 -3.05403 0.00000 0.00000 0.00011 0.00011 -3.05392 D40 -0.94323 0.00000 0.00000 0.00013 0.00013 -0.94310 D41 1.23584 0.00000 0.00000 0.00014 0.00014 1.23598 D42 1.04079 0.00000 0.00000 -0.00015 -0.00015 1.04064 D43 -1.91854 -0.00001 0.00000 -0.00023 -0.00023 -1.91877 D44 2.97173 0.00000 0.00000 -0.00008 -0.00008 2.97165 D45 0.01240 0.00000 0.00000 -0.00016 -0.00016 0.01224 D46 -0.58415 0.00000 0.00000 -0.00008 -0.00008 -0.58423 D47 2.73971 0.00000 0.00000 -0.00016 -0.00016 2.73955 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000475 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.741018D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1149 -DE/DX = 0.0 ! ! R4 R(1,5) 2.3324 -DE/DX = 0.0 ! ! R5 R(1,8) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2747 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0819 -DE/DX = 0.0 ! ! R9 R(4,7) 1.3798 -DE/DX = 0.0 ! ! R10 R(7,14) 1.4111 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0897 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0828 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,11) 2.1146 -DE/DX = 0.0 ! ! R15 R(8,13) 2.3326 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(11,14) 1.3798 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2109 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.588 -DE/DX = 0.0 ! ! A3 A(2,1,8) 120.9063 -DE/DX = 0.0 ! ! A4 A(3,1,4) 90.0724 -DE/DX = 0.0 ! ! A5 A(3,1,5) 117.0588 -DE/DX = 0.0 ! ! A6 A(3,1,8) 120.649 -DE/DX = 0.0 ! ! A7 A(4,1,8) 109.8876 -DE/DX = 0.0 ! ! A8 A(5,1,8) 98.6019 -DE/DX = 0.0 ! ! A9 A(1,4,6) 102.075 -DE/DX = 0.0 ! ! A10 A(1,4,7) 99.922 -DE/DX = 0.0 ! ! A11 A(5,4,6) 113.366 -DE/DX = 0.0 ! ! A12 A(5,4,7) 121.7694 -DE/DX = 0.0 ! ! A13 A(6,4,7) 120.9632 -DE/DX = 0.0 ! ! A14 A(2,5,4) 81.3759 -DE/DX = 0.0 ! ! A15 A(4,7,14) 120.7121 -DE/DX = 0.0 ! ! A16 A(4,7,16) 120.1415 -DE/DX = 0.0 ! ! A17 A(14,7,16) 118.3419 -DE/DX = 0.0 ! ! A18 A(1,8,9) 120.9002 -DE/DX = 0.0 ! ! A19 A(1,8,10) 120.6488 -DE/DX = 0.0 ! ! A20 A(1,8,11) 109.8867 -DE/DX = 0.0 ! ! A21 A(1,8,13) 98.6217 -DE/DX = 0.0 ! ! A22 A(9,8,10) 114.2085 -DE/DX = 0.0 ! ! A23 A(9,8,11) 89.6189 -DE/DX = 0.0 ! ! A24 A(9,8,13) 73.4706 -DE/DX = 0.0 ! ! A25 A(10,8,11) 90.064 -DE/DX = 0.0 ! ! A26 A(10,8,13) 117.0438 -DE/DX = 0.0 ! ! A27 A(8,11,12) 102.0598 -DE/DX = 0.0 ! ! A28 A(8,11,14) 99.9339 -DE/DX = 0.0 ! ! A29 A(12,11,13) 113.3669 -DE/DX = 0.0 ! ! A30 A(12,11,14) 120.9585 -DE/DX = 0.0 ! ! A31 A(13,11,14) 121.7642 -DE/DX = 0.0 ! ! A32 A(7,14,11) 120.7141 -DE/DX = 0.0 ! ! A33 A(7,14,15) 118.3408 -DE/DX = 0.0 ! ! A34 A(11,14,15) 120.1403 -DE/DX = 0.0 ! ! D1 D(2,1,4,6) -60.1184 -DE/DX = 0.0 ! ! D2 D(2,1,4,7) 175.024 -DE/DX = 0.0 ! ! D3 D(3,1,4,6) 54.0925 -DE/DX = 0.0 ! ! D4 D(3,1,4,7) -70.765 -DE/DX = 0.0 ! ! D5 D(8,1,4,6) 176.951 -DE/DX = 0.0 ! ! D6 D(8,1,4,7) 52.0935 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 0.0064 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) 155.5285 -DE/DX = 0.0 ! ! D9 D(2,1,8,11) -102.0134 -DE/DX = 0.0 ! ! D10 D(2,1,8,13) -75.8346 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) -155.5398 -DE/DX = 0.0 ! ! D12 D(3,1,8,10) -0.0178 -DE/DX = 0.0 ! ! D13 D(3,1,8,11) 102.4403 -DE/DX = 0.0 ! ! D14 D(3,1,8,13) 128.6192 -DE/DX = 0.0 ! ! D15 D(4,1,8,9) 101.9907 -DE/DX = 0.0 ! ! D16 D(4,1,8,10) -102.4872 -DE/DX = 0.0 ! ! D17 D(4,1,8,11) -0.0291 -DE/DX = 0.0 ! ! D18 D(4,1,8,13) 26.1497 -DE/DX = 0.0 ! ! D19 D(5,1,8,9) 75.8204 -DE/DX = 0.0 ! ! D20 D(5,1,8,10) -128.6575 -DE/DX = 0.0 ! ! D21 D(5,1,8,11) -26.1994 -DE/DX = 0.0 ! ! D22 D(5,1,8,13) -0.0206 -DE/DX = 0.0 ! ! D23 D(4,2,5,1) -49.9461 -DE/DX = 0.0 ! ! D24 D(6,4,5,2) 79.3383 -DE/DX = 0.0 ! ! D25 D(7,4,5,2) -122.7248 -DE/DX = 0.0 ! ! D26 D(1,4,7,14) -59.6166 -DE/DX = 0.0 ! ! D27 D(1,4,7,16) 109.9426 -DE/DX = 0.0 ! ! D28 D(5,4,7,14) 33.4473 -DE/DX = 0.0 ! ! D29 D(5,4,7,16) -156.9935 -DE/DX = 0.0 ! ! D30 D(6,4,7,14) -170.2639 -DE/DX = 0.0 ! ! D31 D(6,4,7,16) -0.7047 -DE/DX = 0.0 ! ! D32 D(4,7,14,11) -0.0124 -DE/DX = 0.0 ! ! D33 D(4,7,14,15) 169.7288 -DE/DX = 0.0 ! ! D34 D(16,7,14,11) -169.7556 -DE/DX = 0.0 ! ! D35 D(16,7,14,15) -0.0144 -DE/DX = 0.0 ! ! D36 D(1,8,11,12) -176.8975 -DE/DX = 0.0 ! ! D37 D(1,8,11,14) -52.0459 -DE/DX = 0.0 ! ! D38 D(9,8,11,12) 60.1656 -DE/DX = 0.0 ! ! D39 D(9,8,11,14) -174.9829 -DE/DX = 0.0 ! ! D40 D(10,8,11,12) -54.0431 -DE/DX = 0.0 ! ! D41 D(10,8,11,14) 70.8085 -DE/DX = 0.0 ! ! D42 D(8,11,14,7) 59.6327 -DE/DX = 0.0 ! ! D43 D(8,11,14,15) -109.9245 -DE/DX = 0.0 ! ! D44 D(12,11,14,7) 170.2677 -DE/DX = 0.0 ! ! D45 D(12,11,14,15) 0.7105 -DE/DX = 0.0 ! ! D46 D(13,11,14,7) -33.4691 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 156.9737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111418 0.152064 -0.013391 2 1 0 -0.596956 0.713152 -0.783415 3 1 0 -1.270531 0.702430 0.906049 4 6 0 -2.961531 0.855887 -0.758010 5 1 0 -2.652399 0.488537 -1.731614 6 1 0 -2.856026 1.927245 -0.650316 7 6 0 -3.827765 0.143536 0.045700 8 6 0 -1.099420 -1.229659 -0.014183 9 1 0 -0.575175 -1.780749 -0.784844 10 1 0 -1.248658 -1.783759 0.904682 11 6 0 -2.937180 -1.964524 -0.758595 12 1 0 -2.813169 -3.033934 -0.651175 13 1 0 -2.635009 -1.591702 -1.732318 14 6 0 -3.815495 -1.267508 0.045502 15 1 0 -4.389112 -1.789905 0.810643 16 1 0 -4.410564 0.655682 0.810834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082787 0.000000 3 H 1.083323 1.818821 0.000000 4 C 2.114886 2.369015 2.377419 0.000000 5 H 2.332408 2.274726 2.985394 1.085547 0.000000 6 H 2.569163 2.568099 2.536974 1.081914 1.811228 7 C 2.717002 3.383787 2.755360 1.379766 2.158554 8 C 1.381776 2.149116 2.146875 2.893136 2.883316 9 H 2.149061 2.493996 3.083637 3.556299 3.218834 10 H 2.146882 3.083658 2.486285 3.558961 3.752849 11 C 2.892867 3.556291 3.558286 2.820515 2.654312 12 H 3.667876 4.355427 4.331870 3.894115 3.687954 13 H 2.883879 3.219693 3.753108 2.654540 2.080312 14 C 3.054617 3.868994 3.331372 2.425632 2.755836 15 H 3.897891 4.815264 3.993292 3.390999 3.830215 16 H 3.437636 4.133828 3.141823 2.145006 3.095662 6 7 8 9 10 6 H 0.000000 7 C 2.147169 0.000000 8 C 3.668293 3.055015 0.000000 9 H 4.355410 3.869368 1.082797 0.000000 10 H 4.332805 3.332282 1.083334 1.818814 0.000000 11 C 3.894120 2.425684 2.114601 2.369289 2.377030 12 H 4.961365 3.407544 2.568678 2.568454 2.536005 13 H 3.688165 2.755914 2.332615 2.275161 2.985401 14 C 3.407520 1.411097 2.716995 3.384164 2.755604 15 H 4.278079 2.153704 3.437483 4.134220 3.141868 16 H 2.483631 1.089669 3.898569 4.815868 3.994662 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085559 1.811255 0.000000 14 C 1.379797 2.147156 2.158539 0.000000 15 H 2.145019 2.483570 3.095612 1.089668 0.000000 16 H 3.391083 4.278131 3.830268 2.153718 2.445681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455481 -0.692801 -0.254278 2 1 0 1.982000 -1.249987 0.510411 3 1 0 1.290737 -1.244511 -1.171919 4 6 0 -0.381620 -1.409776 0.509758 5 1 0 -0.064982 -1.039984 1.480019 6 1 0 -0.269521 -2.480371 0.401131 7 6 0 -1.261326 -0.703875 -0.284959 8 6 0 1.457520 0.688973 -0.253823 9 1 0 1.985805 1.244006 0.511227 10 1 0 1.294688 1.241771 -1.171163 11 6 0 -0.377610 1.410736 0.509653 12 1 0 -0.262446 2.480989 0.400778 13 1 0 -0.062591 1.040327 1.480220 14 6 0 -1.259234 0.707220 -0.285107 15 1 0 -1.844574 1.225291 -1.044288 16 1 0 -1.848384 -1.220387 -1.043878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992132 3.8661067 2.4555993 ********************************************************************** 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27705 0.50612 -0.11953 -0.12812 -0.40897 2 1PX -0.04584 0.04504 0.03291 -0.05749 -0.03648 3 1PY 0.06292 0.14397 0.08508 -0.08306 0.27848 4 1PZ 0.01260 -0.00504 -0.01093 0.06220 0.00325 5 2 H 1S 0.11322 0.21065 -0.07943 -0.01906 -0.28971 6 3 H 1S 0.11893 0.19659 -0.08213 -0.05949 -0.27192 7 4 C 1S 0.34936 -0.08945 -0.47054 0.36871 0.04131 8 1PX -0.04132 0.11780 0.05600 0.05838 -0.16478 9 1PY 0.09852 -0.03999 0.01105 -0.08501 0.02328 10 1PZ -0.05784 0.03551 0.05754 0.12102 -0.05072 11 5 H 1S 0.16156 -0.00775 -0.17523 0.23630 -0.03405 12 6 H 1S 0.12144 -0.01636 -0.22679 0.21653 -0.00734 13 7 C 1S 0.42076 -0.30416 -0.28774 -0.26958 0.18327 14 1PX 0.08929 0.01571 -0.08283 0.14961 -0.01624 15 1PY 0.06839 -0.06941 0.20478 -0.20415 -0.12113 16 1PZ 0.05898 -0.01162 -0.06469 0.17738 0.00869 17 8 C 1S 0.27705 0.50620 0.11921 -0.12801 0.40900 18 1PX -0.04603 0.04461 -0.03273 -0.05728 0.03737 19 1PY -0.06279 -0.14404 0.08527 0.08327 0.27836 20 1PZ 0.01254 -0.00513 0.01094 0.06222 -0.00311 21 9 H 1S 0.11321 0.21071 0.07926 -0.01903 0.28969 22 10 H 1S 0.11893 0.19665 0.08204 -0.05940 0.27195 23 11 C 1S 0.34936 -0.08914 0.47062 0.36865 -0.04137 24 1PX -0.04159 0.11789 -0.05604 0.05860 0.16483 25 1PY -0.09840 0.03966 0.01120 0.08485 0.02286 26 1PZ -0.05783 0.03546 -0.05757 0.12102 0.05069 27 12 H 1S 0.12145 -0.01621 0.22682 0.21650 0.00735 28 13 H 1S 0.16154 -0.00768 0.17526 0.23628 0.03395 29 14 C 1S 0.42075 -0.30397 0.28792 -0.26962 -0.18319 30 1PX 0.08908 0.01598 0.08340 0.15018 0.01581 31 1PY -0.06864 0.06950 0.20452 0.20372 -0.12120 32 1PZ 0.05900 -0.01159 0.06468 0.17735 -0.00872 33 15 H 1S 0.13871 -0.12360 0.13522 -0.18306 -0.11909 34 16 H 1S 0.13871 -0.12369 -0.13515 -0.18304 0.11917 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.14385 0.01039 -0.00304 -0.02077 0.02205 2 1PX -0.03165 0.00545 0.20013 -0.11021 -0.11483 3 1PY 0.09375 -0.09567 -0.04513 -0.19063 0.56156 4 1PZ 0.04982 -0.13633 0.42613 -0.22204 -0.02981 5 2 H 1S -0.07764 -0.02116 0.28216 -0.07454 -0.25525 6 3 H 1S -0.12482 0.11916 -0.24207 0.19874 -0.17000 7 4 C 1S 0.23980 0.06014 -0.00929 -0.00421 0.02873 8 1PX 0.14980 -0.01605 0.08306 0.24098 0.00981 9 1PY -0.11936 -0.34622 -0.09889 -0.04841 -0.04951 10 1PZ 0.25299 -0.15530 0.15872 0.30672 0.14782 11 5 H 1S 0.24391 -0.14806 0.10456 0.23686 0.10515 12 6 H 1S 0.18743 0.26314 0.05774 0.03524 0.03424 13 7 C 1S -0.28057 0.00135 0.02507 -0.01989 -0.01982 14 1PX 0.07071 -0.13066 -0.20764 -0.18601 -0.14055 15 1PY 0.16656 -0.29707 0.03827 0.28637 -0.05504 16 1PZ 0.11735 -0.23156 -0.13240 -0.16014 -0.07101 17 8 C 1S 0.14382 0.01033 -0.00306 -0.02076 0.02207 18 1PX 0.03202 0.00571 0.20023 -0.10963 -0.11653 19 1PY 0.09362 0.09570 0.04424 0.19112 -0.56119 20 1PZ -0.04963 -0.13633 0.42617 -0.22195 -0.03006 21 9 H 1S 0.07770 -0.02126 0.28215 -0.07457 -0.25518 22 10 H 1S 0.12471 0.11916 -0.24207 0.19876 -0.17009 23 11 C 1S -0.23982 0.06010 -0.00918 -0.00426 0.02884 24 1PX -0.15002 -0.01503 0.08323 0.24103 0.00975 25 1PY -0.11899 0.34623 0.09865 0.04787 0.04857 26 1PZ -0.25300 -0.15542 0.15886 0.30672 0.14800 27 12 H 1S -0.18743 0.26313 0.05774 0.03528 0.03357 28 13 H 1S -0.24391 -0.14809 0.10467 0.23678 0.10549 29 14 C 1S 0.28061 0.00138 0.02504 -0.01991 -0.01973 30 1PX -0.07021 -0.12978 -0.20771 -0.18686 -0.14006 31 1PY 0.16668 0.29742 -0.03770 -0.28586 0.05541 32 1PZ -0.11745 -0.23166 -0.13232 -0.16014 -0.07064 33 15 H 1S 0.25962 0.24391 0.13830 0.04721 0.10207 34 16 H 1S -0.25959 0.24388 0.13839 0.04720 0.10237 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S 0.02234 -0.01008 -0.00109 0.00362 -0.00035 2 1PX 0.00007 -0.30288 0.11994 0.16852 -0.15850 3 1PY -0.00297 0.03461 0.00150 0.10836 0.00134 4 1PZ 0.04559 0.19021 0.26946 -0.04905 -0.37569 5 2 H 1S 0.03474 -0.02450 0.20556 -0.00873 -0.28234 6 3 H 1S -0.02474 -0.09215 -0.19966 -0.03143 0.27937 7 4 C 1S 0.05077 0.00683 -0.05271 0.00576 -0.01049 8 1PX -0.08662 0.31302 0.11317 -0.07467 0.10616 9 1PY 0.48481 -0.04685 0.01139 -0.32981 0.05666 10 1PZ 0.11761 -0.22572 0.29512 -0.03747 0.23676 11 5 H 1S 0.18676 -0.09079 0.20060 -0.15863 0.18448 12 6 H 1S -0.34730 0.08480 -0.05397 0.26972 -0.06245 13 7 C 1S 0.06363 -0.02295 0.06565 0.04694 0.02032 14 1PX 0.14279 0.28429 -0.25192 -0.04154 -0.14726 15 1PY 0.00382 0.18410 -0.02545 0.38726 0.00573 16 1PZ 0.20116 -0.27687 -0.20589 0.19838 -0.13749 17 8 C 1S -0.02233 -0.01004 0.00112 0.00356 0.00034 18 1PX -0.00045 -0.30365 -0.11840 0.16810 0.15856 19 1PY -0.00406 -0.03381 0.00219 -0.10885 0.00062 20 1PZ -0.04539 0.18893 -0.27038 -0.04937 0.37570 21 9 H 1S -0.03519 -0.02550 -0.20543 -0.00893 0.28237 22 10 H 1S 0.02426 -0.09125 0.20008 -0.03124 -0.27937 23 11 C 1S -0.05072 0.00719 0.05265 0.00573 0.01051 24 1PX 0.08824 0.31269 -0.11456 -0.07359 -0.10603 25 1PY 0.48460 0.04565 0.01146 0.33004 0.05725 26 1PZ -0.11755 -0.22702 -0.29412 -0.03728 -0.23683 27 12 H 1S 0.34738 0.08487 0.05360 0.26971 0.06273 28 13 H 1S -0.18661 -0.09168 -0.20024 -0.15841 -0.18465 29 14 C 1S -0.06370 -0.02326 -0.06551 0.04697 -0.02028 30 1PX -0.14285 0.28511 0.25036 -0.04294 0.14716 31 1PY 0.00429 -0.18515 -0.02536 -0.38709 0.00503 32 1PZ -0.20149 -0.27566 0.20742 0.19827 0.13773 33 15 H 1S 0.12706 -0.05510 -0.27249 -0.22239 -0.16206 34 16 H 1S -0.12686 -0.05368 0.27268 -0.22262 0.16188 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.02633 -0.07482 -0.04543 0.06999 -0.05842 2 1PX -0.21318 0.47964 0.21483 -0.48706 0.34848 3 1PY 0.02403 0.09907 0.04193 -0.06952 0.05578 4 1PZ 0.10711 -0.18689 -0.09113 0.19692 -0.14645 5 2 H 1S -0.05228 -0.00960 -0.04851 -0.04308 -0.00080 6 3 H 1S -0.07587 -0.02274 -0.04267 -0.03130 0.00193 7 4 C 1S 0.05793 0.04389 0.08127 -0.01812 0.04918 8 1PX 0.46850 0.03072 0.47992 0.03088 0.34798 9 1PY 0.15966 0.03666 0.14392 -0.00629 0.09760 10 1PZ -0.26426 0.04514 -0.28387 -0.02194 -0.18002 11 5 H 1S 0.00758 0.09699 -0.01188 -0.07275 -0.01728 12 6 H 1S -0.04138 -0.00834 -0.00710 -0.00184 0.02126 13 7 C 1S 0.00040 -0.00637 0.00424 0.01677 0.05368 14 1PX 0.21004 0.33962 -0.22857 -0.34385 -0.30365 15 1PY 0.03515 0.02094 -0.04697 -0.00881 -0.00243 16 1PZ -0.25710 -0.29413 0.20877 0.29280 0.29859 17 8 C 1S 0.02484 -0.07537 -0.04525 -0.07017 0.05848 18 1PX 0.22262 0.47503 0.21332 0.48736 -0.34845 19 1PY 0.02140 -0.10084 -0.04234 -0.07099 0.05677 20 1PZ -0.11079 -0.18472 -0.09053 -0.19713 0.14647 21 9 H 1S 0.05203 -0.01058 -0.04858 0.04298 0.00082 22 10 H 1S 0.07546 -0.02425 -0.04282 0.03123 -0.00192 23 11 C 1S -0.05708 0.04506 0.08126 0.01831 -0.04928 24 1PX -0.46735 0.03979 0.47961 -0.02961 -0.34789 25 1PY 0.16031 -0.03988 -0.14535 -0.00656 0.09873 26 1PZ 0.26483 0.03988 -0.28364 0.02117 0.17996 27 12 H 1S 0.04121 -0.00911 -0.00710 0.00187 -0.02127 28 13 H 1S -0.00563 0.09711 -0.01211 0.07274 0.01731 29 14 C 1S -0.00053 -0.00639 0.00428 -0.01678 -0.05367 30 1PX -0.20317 0.34380 -0.22927 0.34329 0.30375 31 1PY 0.03539 -0.02273 0.04771 -0.00977 -0.00340 32 1PZ 0.25116 -0.29908 0.20937 -0.29218 -0.29854 33 15 H 1S -0.05365 0.00716 0.03353 0.01105 0.00103 34 16 H 1S 0.05375 0.00616 0.03352 -0.01092 -0.00102 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.01090 0.00311 0.20531 -0.02411 0.01630 2 1PX -0.00018 -0.01143 -0.06642 -0.17245 -0.00054 3 1PY 0.02358 -0.00179 0.62747 0.02439 -0.01611 4 1PZ 0.00049 -0.00454 0.02794 -0.39913 -0.04775 5 2 H 1S 0.00906 0.00540 0.16365 0.41312 0.02800 6 3 H 1S 0.00326 -0.00747 0.16820 -0.36493 -0.06342 7 4 C 1S 0.03957 -0.14401 -0.02914 -0.01888 0.14536 8 1PX -0.12964 0.22018 0.00102 0.00917 -0.10857 9 1PY 0.22609 -0.08954 0.00204 -0.04001 0.40410 10 1PZ -0.02698 0.31180 -0.00551 -0.01827 0.07999 11 5 H 1S -0.07526 -0.20584 0.01948 0.03872 -0.28619 12 6 H 1S 0.24690 0.04553 0.02664 -0.02810 0.29818 13 7 C 1S 0.14342 0.07206 -0.00629 0.02416 -0.24183 14 1PX -0.05629 0.29663 -0.00670 0.00118 -0.07198 15 1PY 0.56930 -0.06276 -0.03695 -0.01744 0.15082 16 1PZ -0.04738 0.29513 0.00630 0.00464 -0.06962 17 8 C 1S -0.01087 0.00309 -0.20504 -0.02578 0.01619 18 1PX 0.00026 -0.01141 0.06980 -0.17189 -0.00047 19 1PY 0.02359 0.00194 0.62751 -0.01826 0.01636 20 1PZ -0.00048 -0.00453 -0.02410 -0.39947 -0.04775 21 9 H 1S -0.00908 0.00534 -0.16725 0.41172 0.02798 22 10 H 1S -0.00330 -0.00749 -0.16512 -0.36647 -0.06345 23 11 C 1S -0.03957 -0.14404 0.02929 -0.01852 0.14556 24 1PX 0.13036 0.22038 -0.00110 0.00922 -0.11002 25 1PY 0.22576 0.08895 0.00182 0.04003 -0.40384 26 1PZ 0.02705 0.31193 0.00558 -0.01836 0.07983 27 12 H 1S -0.24692 0.04561 -0.02652 -0.02841 0.29808 28 13 H 1S 0.07518 -0.20591 -0.01969 0.03862 -0.28607 29 14 C 1S -0.14339 0.07224 0.00616 0.02410 -0.24216 30 1PX 0.05804 0.29676 0.00655 0.00119 -0.07264 31 1PY 0.56916 0.06180 -0.03707 0.01708 -0.15060 32 1PZ 0.04732 0.29522 -0.00637 0.00453 -0.06979 33 15 H 1S -0.11075 0.31072 0.01454 -0.02073 0.16611 34 16 H 1S 0.11081 0.31075 -0.01449 -0.02087 0.16609 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.00714 0.08910 0.09917 0.47078 -0.02680 2 1PX -0.01917 0.03854 0.02237 0.13192 0.00491 3 1PY -0.00761 0.02374 -0.06800 0.03080 -0.04028 4 1PZ 0.00284 0.01455 -0.01952 0.06231 0.02910 5 2 H 1S 0.00305 -0.07174 -0.07826 -0.40770 -0.02323 6 3 H 1S 0.00449 -0.03602 -0.10347 -0.25308 0.01885 7 4 C 1S -0.21349 0.16672 0.39959 0.00834 -0.18668 8 1PX 0.23213 0.01963 0.04578 -0.01076 -0.05038 9 1PY -0.03921 0.11582 -0.14269 -0.01541 0.36988 10 1PZ 0.34129 0.15109 0.14479 0.01119 0.00766 11 5 H 1S -0.20126 -0.31404 -0.32115 0.00306 0.02477 12 6 H 1S 0.14841 0.00149 -0.38440 -0.00021 0.43435 13 7 C 1S 0.35241 -0.34025 -0.00636 0.07384 -0.15148 14 1PX 0.24867 0.13162 -0.05822 -0.04259 -0.07906 15 1PY -0.03159 -0.05546 0.03312 -0.00470 -0.28432 16 1PZ 0.17396 0.15573 -0.08043 -0.07042 -0.10157 17 8 C 1S 0.00712 -0.08908 0.09929 -0.47075 0.02679 18 1PX 0.01922 -0.03848 0.02259 -0.13191 -0.00501 19 1PY -0.00768 0.02388 0.06787 0.03127 -0.04025 20 1PZ -0.00265 -0.01452 -0.01963 -0.06233 -0.02909 21 9 H 1S -0.00320 0.07173 -0.07821 0.40772 0.02318 22 10 H 1S -0.00430 0.03600 -0.10364 0.25301 -0.01881 23 11 C 1S 0.21335 -0.16688 0.39966 -0.00825 0.18652 24 1PX -0.23198 -0.01929 0.04609 0.01076 0.05135 25 1PY -0.03827 0.11580 0.14281 -0.01536 0.36965 26 1PZ -0.34135 -0.15136 0.14477 -0.01114 -0.00787 27 12 H 1S -0.14866 -0.00138 -0.38460 0.00007 -0.43416 28 13 H 1S 0.20143 0.31431 -0.32110 -0.00313 -0.02458 29 14 C 1S -0.35221 0.34011 -0.00607 -0.07382 0.15135 30 1PX -0.24860 -0.13172 -0.05835 0.04258 0.07823 31 1PY -0.03077 -0.05520 -0.03316 -0.00481 -0.28460 32 1PZ -0.17384 -0.15567 -0.08056 0.07044 0.10170 33 15 H 1S 0.04829 -0.39967 -0.05192 0.11433 0.11034 34 16 H 1S -0.04832 0.39985 -0.05169 -0.11433 -0.11019 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.04522 0.10604 -0.35959 0.06493 2 1PX -0.00372 -0.16427 -0.05107 -0.01038 3 1PY 0.03331 0.00685 0.27301 -0.01630 4 1PZ 0.00753 -0.45099 0.04951 0.00107 5 2 H 1S 0.04093 0.27255 0.33020 -0.05609 6 3 H 1S 0.04581 -0.42475 0.37603 -0.05687 7 4 C 1S 0.09242 0.00171 0.10159 -0.31175 8 1PX -0.12691 -0.00441 0.04628 -0.02376 9 1PY -0.14316 0.02437 0.01118 -0.08965 10 1PZ -0.22867 0.01063 0.05688 -0.17363 11 5 H 1S 0.17204 -0.01654 -0.12826 0.38451 12 6 H 1S -0.19926 0.02397 -0.06164 0.10423 13 7 C 1S -0.29810 -0.01260 0.01763 -0.06276 14 1PX 0.06844 -0.01052 -0.03845 0.19810 15 1PY 0.24342 -0.02369 -0.01487 0.05182 16 1PZ 0.12814 -0.01412 -0.02851 0.26124 17 8 C 1S -0.04515 -0.10910 -0.35877 -0.06466 18 1PX -0.00386 0.16377 -0.05337 0.01037 19 1PY -0.03327 0.00373 -0.27283 -0.01612 20 1PZ 0.00740 0.45133 0.04547 -0.00113 21 9 H 1S 0.04095 -0.26964 0.33256 0.05582 22 10 H 1S 0.04566 0.42786 0.37241 0.05659 23 11 C 1S 0.09241 -0.00069 0.10185 0.31157 24 1PX -0.12640 0.00487 0.04623 0.02334 25 1PY 0.14332 0.02433 -0.01149 -0.08963 26 1PZ -0.22867 -0.01020 0.05713 0.17358 27 12 H 1S -0.19912 -0.02469 -0.06158 -0.10415 28 13 H 1S 0.17191 0.01541 -0.12866 -0.38429 29 14 C 1S -0.29827 0.01267 0.01768 0.06276 30 1PX 0.06772 0.01011 -0.03866 -0.19785 31 1PY -0.24347 -0.02367 0.01519 0.05234 32 1PZ 0.12828 0.01388 -0.02887 -0.26125 33 15 H 1S 0.39645 0.01075 -0.05164 -0.28372 34 16 H 1S 0.39631 -0.01111 -0.05123 0.28376 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.01105 1.02282 3 1PY -0.05839 -0.00967 1.02278 4 1PZ -0.00610 0.03904 0.00807 1.11570 5 2 H 1S 0.55475 0.38317 -0.39939 0.59506 0.86254 6 3 H 1S 0.55446 -0.14507 -0.39608 -0.69521 -0.01060 7 4 C 1S 0.01369 -0.13448 -0.01922 0.04800 -0.00043 8 1PX 0.10895 -0.39996 -0.08520 0.17383 0.02493 9 1PY 0.04805 -0.14844 -0.01698 0.05770 0.00035 10 1PZ -0.06670 0.22216 0.04962 -0.09435 -0.01255 11 5 H 1S 0.00532 -0.02228 0.00138 0.01240 0.00612 12 6 H 1S -0.00498 0.00257 -0.00106 -0.00026 0.00682 13 7 C 1S -0.00181 0.00221 0.00067 0.00572 0.00801 14 1PX -0.02102 -0.00767 0.02389 -0.00272 -0.03163 15 1PY -0.00425 0.00050 0.00595 -0.00784 -0.00789 16 1PZ 0.02368 0.01319 -0.02098 0.00325 0.03353 17 8 C 1S 0.30556 -0.07324 0.49442 0.03045 -0.00971 18 1PX -0.07465 0.66175 0.04988 -0.22472 0.01902 19 1PY -0.49424 -0.05365 -0.64642 0.02014 0.01500 20 1PZ 0.03009 -0.22477 -0.02002 0.19352 -0.01895 21 9 H 1S -0.00971 0.01900 -0.01503 -0.01897 -0.02605 22 10 H 1S -0.00745 0.01683 -0.01205 0.00263 0.07691 23 11 C 1S -0.00427 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5 H 1S 0.85078 12 6 H 1S -0.00634 0.86533 13 7 C 1S 0.00167 -0.01343 1.10056 14 1PX -0.02991 -0.01603 -0.05283 1.00962 15 1PY 0.00612 0.00255 -0.02891 0.02691 0.99300 16 1PZ 0.00067 -0.00267 -0.03460 0.00529 0.02304 17 8 C 1S -0.00850 0.00903 -0.00624 -0.03932 -0.00573 18 1PX 0.05381 0.00540 0.01330 0.21607 0.02285 19 1PY -0.00741 -0.01367 -0.00014 -0.02960 -0.00576 20 1PZ -0.01923 -0.00214 -0.00548 -0.08625 -0.01095 21 9 H 1S 0.00586 -0.00197 0.00203 0.00865 0.00210 22 10 H 1S 0.00253 -0.00233 0.00161 0.00246 -0.00099 23 11 C 1S 0.00452 0.01343 -0.00276 0.00707 -0.00750 24 1PX 0.00083 0.01321 0.00244 0.00223 0.02568 25 1PY -0.01641 -0.00997 0.01311 -0.01873 0.01552 26 1PZ 0.00243 -0.00218 -0.00891 0.01477 0.00067 27 12 H 1S 0.00060 0.00219 0.04892 -0.00297 0.06705 28 13 H 1S 0.04885 0.00059 -0.01653 0.03878 -0.01714 29 14 C 1S -0.01653 0.04892 0.28490 -0.01586 0.48760 30 1PX 0.03883 -0.00319 -0.01730 0.36972 -0.01512 31 1PY 0.01703 -0.06704 -0.48754 0.01205 -0.64804 32 1PZ -0.03438 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-0.01991 0.07758 0.56720 -0.42492 34 16 H 1S -0.02003 -0.01274 0.00759 -0.01954 0.00768 31 32 33 34 31 1PY 0.99316 32 1PZ -0.02304 1.05072 33 15 H 1S 0.38063 -0.56418 0.86249 34 16 H 1S 0.01994 -0.01000 -0.01510 0.86250 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02282 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86254 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.85614 7 4 C 1S 0.00000 1.12398 8 1PX 0.00000 0.00000 0.98524 9 1PY 0.00000 0.00000 0.00000 1.08814 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.85078 12 6 H 1S 0.00000 0.86533 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00962 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99300 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PZ 1.05066 17 8 C 1S 0.00000 1.11901 18 1PX 0.00000 0.00000 1.02288 19 1PY 0.00000 0.00000 0.00000 1.02273 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11574 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 0.86255 22 10 H 1S 0.00000 0.85613 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98514 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 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 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85080 29 14 C 1S 0.00000 0.00000 0.00000 1.10057 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00950 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 0.99316 32 1PZ 0.00000 1.05072 33 15 H 1S 0.00000 0.00000 0.86249 34 16 H 1S 0.00000 0.00000 0.00000 0.86250 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02282 3 1PY 1.02278 4 1PZ 1.11570 5 2 H 1S 0.86254 6 3 H 1S 0.85614 7 4 C 1S 1.12398 8 1PX 0.98524 9 1PY 1.08814 10 1PZ 1.07116 11 5 H 1S 0.85078 12 6 H 1S 0.86533 13 7 C 1S 1.10056 14 1PX 1.00962 15 1PY 0.99300 16 1PZ 1.05066 17 8 C 1S 1.11901 18 1PX 1.02288 19 1PY 1.02273 20 1PZ 1.11574 21 9 H 1S 0.86255 22 10 H 1S 0.85613 23 11 C 1S 1.12398 24 1PX 0.98514 25 1PY 1.08813 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85080 29 14 C 1S 1.10057 30 1PX 1.00950 31 1PY 0.99316 32 1PZ 1.05072 33 15 H 1S 0.86249 34 16 H 1S 0.86250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280322 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268511 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850782 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865331 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153841 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.280357 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862550 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856133 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268408 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 0.850798 0.000000 0.000000 0.000000 14 C 0.000000 4.153953 0.000000 0.000000 15 H 0.000000 0.000000 0.862493 0.000000 16 H 0.000000 0.000000 0.000000 0.862499 Mulliken charges: 1 1 C -0.280322 2 H 0.137456 3 H 0.143862 4 C -0.268511 5 H 0.149218 6 H 0.134669 7 C -0.153841 8 C -0.280357 9 H 0.137450 10 H 0.143867 11 C -0.268408 12 H 0.134659 13 H 0.149202 14 C -0.153953 15 H 0.137507 16 H 0.137501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000996 4 C 0.015375 7 C -0.016340 8 C 0.000961 11 C 0.015454 14 C -0.016445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0006 Z= 0.1477 Tot= 0.5518 N-N= 1.440470968773D+02 E-N=-2.461441037782D+02 KE=-2.102705043269D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075211 2 O -0.952666 -0.971428 3 O -0.926213 -0.941257 4 O -0.805968 -0.818327 5 O -0.751850 -0.777570 6 O -0.656493 -0.680200 7 O -0.619266 -0.613092 8 O -0.588268 -0.586496 9 O -0.530481 -0.499584 10 O -0.512341 -0.489802 11 O -0.501747 -0.505149 12 O -0.462270 -0.453804 13 O -0.461055 -0.480599 14 O -0.440236 -0.447722 15 O -0.429253 -0.457700 16 O -0.327550 -0.360855 17 O -0.325336 -0.354729 18 V 0.017314 -0.260070 19 V 0.030665 -0.254560 20 V 0.098256 -0.218325 21 V 0.184945 -0.168040 22 V 0.193653 -0.188133 23 V 0.209691 -0.151708 24 V 0.210100 -0.237059 25 V 0.216289 -0.211606 26 V 0.218222 -0.178902 27 V 0.224916 -0.243695 28 V 0.229009 -0.244547 29 V 0.234949 -0.245867 30 V 0.238250 -0.189013 31 V 0.239725 -0.207086 32 V 0.244456 -0.201743 33 V 0.244613 -0.228605 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102705043269D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|XZ9215|22-Jan-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.1114181305,0.15206421 79,-0.013390825|H,-0.5969562875,0.7131517407,-0.7834151386|H,-1.270531 2153,0.7024296613,0.9060494636|C,-2.9615309782,0.8558865385,-0.7580100 205|H,-2.6523991284,0.4885374602,-1.7316140987|H,-2.8560257885,1.92724 50164,-0.6503161257|C,-3.8277645119,0.1435355212,0.0456998725|C,-1.099 4196192,-1.2296589611,-0.0141834197|H,-0.5751752122,-1.7807491651,-0.7 848439049|H,-1.2486583431,-1.7837588229,0.9046816891|C,-2.9371800228,- 1.9645235377,-0.7585950163|H,-2.8131689342,-3.0339344899,-0.6511751784 |H,-2.6350085843,-1.5917019803,-1.732317576|C,-3.815495233,-1.26750849 02,0.0455019328|H,-4.3891122418,-1.7899051803,0.8106431562|H,-4.410563 6091,0.6556815515,0.8108341897||Version=EM64W-G09RevD.01|State=1-A|HF= 0.1128602|RMSD=7.779e-009|RMSF=1.667e-005|Dipole=0.2085315,0.0017538,- 0.0603049|PG=C01 [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:37:19 2018. 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:\computaional year 3\exercise 1\cyclohaxene TS1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1114181305,0.1520642179,-0.013390825 H,0,-0.5969562875,0.7131517407,-0.7834151386 H,0,-1.2705312153,0.7024296613,0.9060494636 C,0,-2.9615309782,0.8558865385,-0.7580100205 H,0,-2.6523991284,0.4885374602,-1.7316140987 H,0,-2.8560257885,1.9272450164,-0.6503161257 C,0,-3.8277645119,0.1435355212,0.0456998725 C,0,-1.0994196192,-1.2296589611,-0.0141834197 H,0,-0.5751752122,-1.7807491651,-0.7848439049 H,0,-1.2486583431,-1.7837588229,0.9046816891 C,0,-2.9371800228,-1.9645235377,-0.7585950163 H,0,-2.8131689342,-3.0339344899,-0.6511751784 H,0,-2.6350085843,-1.5917019803,-1.732317576 C,0,-3.815495233,-1.2675084902,0.0455019328 H,0,-4.3891122418,-1.7899051803,0.8106431562 H,0,-4.4105636091,0.6556815515,0.8108341897 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1149 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.3324 calculate D2E/DX2 analytically ! ! R5 R(1,8) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.2747 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.4111 calculate D2E/DX2 analytically ! ! R11 R(7,16) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(8,11) 2.1146 calculate D2E/DX2 analytically ! ! R15 R(8,13) 2.3326 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.3798 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2109 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 89.588 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 120.9063 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 90.0724 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 117.0588 calculate D2E/DX2 analytically ! ! A6 A(3,1,8) 120.649 calculate D2E/DX2 analytically ! ! A7 A(4,1,8) 109.8876 calculate D2E/DX2 analytically ! ! A8 A(5,1,8) 98.6019 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 102.075 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 99.922 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 113.366 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 121.7694 calculate D2E/DX2 analytically ! ! A13 A(6,4,7) 120.9632 calculate D2E/DX2 analytically ! ! A14 A(2,5,4) 81.3759 calculate D2E/DX2 analytically ! ! A15 A(4,7,14) 120.7121 calculate D2E/DX2 analytically ! ! A16 A(4,7,16) 120.1415 calculate D2E/DX2 analytically ! ! A17 A(14,7,16) 118.3419 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 120.9002 calculate D2E/DX2 analytically ! ! A19 A(1,8,10) 120.6488 calculate D2E/DX2 analytically ! ! A20 A(1,8,11) 109.8867 calculate D2E/DX2 analytically ! ! A21 A(1,8,13) 98.6217 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 114.2085 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 89.6189 calculate D2E/DX2 analytically ! ! A24 A(9,8,13) 73.4706 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 90.064 calculate D2E/DX2 analytically ! ! A26 A(10,8,13) 117.0438 calculate D2E/DX2 analytically ! ! A27 A(8,11,12) 102.0598 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 99.9339 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 113.3669 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 120.9585 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 121.7642 calculate D2E/DX2 analytically ! ! A32 A(7,14,11) 120.7141 calculate D2E/DX2 analytically ! ! A33 A(7,14,15) 118.3408 calculate D2E/DX2 analytically ! ! A34 A(11,14,15) 120.1403 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,6) -60.1184 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,7) 175.024 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,6) 54.0925 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,7) -70.765 calculate D2E/DX2 analytically ! ! D5 D(8,1,4,6) 176.951 calculate D2E/DX2 analytically ! ! D6 D(8,1,4,7) 52.0935 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) 0.0064 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,10) 155.5285 calculate D2E/DX2 analytically ! ! D9 D(2,1,8,11) -102.0134 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,13) -75.8346 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) -155.5398 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,10) -0.0178 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,11) 102.4403 calculate D2E/DX2 analytically ! ! D14 D(3,1,8,13) 128.6192 calculate D2E/DX2 analytically ! ! D15 D(4,1,8,9) 101.9907 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,10) -102.4872 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,11) -0.0291 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,13) 26.1497 calculate D2E/DX2 analytically ! ! D19 D(5,1,8,9) 75.8204 calculate D2E/DX2 analytically ! ! D20 D(5,1,8,10) -128.6575 calculate D2E/DX2 analytically ! ! D21 D(5,1,8,11) -26.1994 calculate D2E/DX2 analytically ! ! D22 D(5,1,8,13) -0.0206 calculate D2E/DX2 analytically ! ! D23 D(4,2,5,1) -49.9461 calculate D2E/DX2 analytically ! ! D24 D(6,4,5,2) 79.3383 calculate D2E/DX2 analytically ! ! D25 D(7,4,5,2) -122.7248 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,14) -59.6166 calculate D2E/DX2 analytically ! ! D27 D(1,4,7,16) 109.9426 calculate D2E/DX2 analytically ! ! D28 D(5,4,7,14) 33.4473 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,16) -156.9935 calculate D2E/DX2 analytically ! ! D30 D(6,4,7,14) -170.2639 calculate D2E/DX2 analytically ! ! D31 D(6,4,7,16) -0.7047 calculate D2E/DX2 analytically ! ! D32 D(4,7,14,11) -0.0124 calculate D2E/DX2 analytically ! ! D33 D(4,7,14,15) 169.7288 calculate D2E/DX2 analytically ! ! D34 D(16,7,14,11) -169.7556 calculate D2E/DX2 analytically ! ! D35 D(16,7,14,15) -0.0144 calculate D2E/DX2 analytically ! ! D36 D(1,8,11,12) -176.8975 calculate D2E/DX2 analytically ! ! D37 D(1,8,11,14) -52.0459 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,12) 60.1656 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,14) -174.9829 calculate D2E/DX2 analytically ! ! D40 D(10,8,11,12) -54.0431 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,14) 70.8085 calculate D2E/DX2 analytically ! ! D42 D(8,11,14,7) 59.6327 calculate D2E/DX2 analytically ! ! D43 D(8,11,14,15) -109.9245 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,7) 170.2677 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,15) 0.7105 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,7) -33.4691 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 156.9737 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111418 0.152064 -0.013391 2 1 0 -0.596956 0.713152 -0.783415 3 1 0 -1.270531 0.702430 0.906049 4 6 0 -2.961531 0.855887 -0.758010 5 1 0 -2.652399 0.488537 -1.731614 6 1 0 -2.856026 1.927245 -0.650316 7 6 0 -3.827765 0.143536 0.045700 8 6 0 -1.099420 -1.229659 -0.014183 9 1 0 -0.575175 -1.780749 -0.784844 10 1 0 -1.248658 -1.783759 0.904682 11 6 0 -2.937180 -1.964524 -0.758595 12 1 0 -2.813169 -3.033934 -0.651175 13 1 0 -2.635009 -1.591702 -1.732318 14 6 0 -3.815495 -1.267508 0.045502 15 1 0 -4.389112 -1.789905 0.810643 16 1 0 -4.410564 0.655682 0.810834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082787 0.000000 3 H 1.083323 1.818821 0.000000 4 C 2.114886 2.369015 2.377419 0.000000 5 H 2.332408 2.274726 2.985394 1.085547 0.000000 6 H 2.569163 2.568099 2.536974 1.081914 1.811228 7 C 2.717002 3.383787 2.755360 1.379766 2.158554 8 C 1.381776 2.149116 2.146875 2.893136 2.883316 9 H 2.149061 2.493996 3.083637 3.556299 3.218834 10 H 2.146882 3.083658 2.486285 3.558961 3.752849 11 C 2.892867 3.556291 3.558286 2.820515 2.654312 12 H 3.667876 4.355427 4.331870 3.894115 3.687954 13 H 2.883879 3.219693 3.753108 2.654540 2.080312 14 C 3.054617 3.868994 3.331372 2.425632 2.755836 15 H 3.897891 4.815264 3.993292 3.390999 3.830215 16 H 3.437636 4.133828 3.141823 2.145006 3.095662 6 7 8 9 10 6 H 0.000000 7 C 2.147169 0.000000 8 C 3.668293 3.055015 0.000000 9 H 4.355410 3.869368 1.082797 0.000000 10 H 4.332805 3.332282 1.083334 1.818814 0.000000 11 C 3.894120 2.425684 2.114601 2.369289 2.377030 12 H 4.961365 3.407544 2.568678 2.568454 2.536005 13 H 3.688165 2.755914 2.332615 2.275161 2.985401 14 C 3.407520 1.411097 2.716995 3.384164 2.755604 15 H 4.278079 2.153704 3.437483 4.134220 3.141868 16 H 2.483631 1.089669 3.898569 4.815868 3.994662 11 12 13 14 15 11 C 0.000000 12 H 1.081923 0.000000 13 H 1.085559 1.811255 0.000000 14 C 1.379797 2.147156 2.158539 0.000000 15 H 2.145019 2.483570 3.095612 1.089668 0.000000 16 H 3.391083 4.278131 3.830268 2.153718 2.445681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455481 -0.692801 -0.254278 2 1 0 1.982000 -1.249987 0.510411 3 1 0 1.290737 -1.244511 -1.171919 4 6 0 -0.381620 -1.409776 0.509758 5 1 0 -0.064982 -1.039984 1.480019 6 1 0 -0.269521 -2.480371 0.401131 7 6 0 -1.261326 -0.703875 -0.284959 8 6 0 1.457520 0.688973 -0.253823 9 1 0 1.985805 1.244006 0.511227 10 1 0 1.294688 1.241771 -1.171163 11 6 0 -0.377610 1.410736 0.509653 12 1 0 -0.262446 2.480989 0.400778 13 1 0 -0.062591 1.040327 1.480220 14 6 0 -1.259234 0.707220 -0.285107 15 1 0 -1.844574 1.225291 -1.044288 16 1 0 -1.848384 -1.220387 -1.043878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992132 3.8661067 2.4555993 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.750460154532 -1.309204625333 -0.480515097946 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 3.745437848189 -2.362133821887 0.964536678828 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 2.439138532423 -2.351784655899 -2.214605663169 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 -0.721156483916 -2.664091449203 0.963302190400 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 -0.122798278961 -1.965285306404 2.796830423351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -0.509320362151 -4.687221769053 0.758028267120 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 -2.383560282593 -1.330131599134 -0.538494762625 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 C8 Shell 8 SP 6 bf 17 - 20 2.754312801812 1.301969666069 -0.479656853141 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 H9 Shell 9 S 6 bf 21 - 21 3.752627189693 2.350830668015 0.966079868870 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.446605258311 2.346607073315 -2.213177293173 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 -0.713578677138 2.665904547785 0.963105110040 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 -0.495950973948 4.688389175853 0.757359964459 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 -0.118280637286 1.965932502014 2.797210311365 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 -2.379607439883 1.336453025191 -0.538774080246 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 -3.485739268862 2.315465010481 -1.973418335140 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 -3.492939744289 -2.306196268686 -1.972643261397 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 144.0470968773 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:\computaional year 3\exercise 1\cyclohaxene TS1.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) = 0.112860210400 A.U. after 2 cycles NFock= 1 Conv=0.28D-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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-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=3.53D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.35D-08 Max=4.33D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=9.19D-09 Max=1.10D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.16D-09 Max=1.76D-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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.27705 0.50612 -0.11953 -0.12812 -0.40897 2 1PX -0.04584 0.04504 0.03291 -0.05749 -0.03648 3 1PY 0.06292 0.14397 0.08508 -0.08306 0.27848 4 1PZ 0.01260 -0.00504 -0.01093 0.06220 0.00325 5 2 H 1S 0.11322 0.21065 -0.07943 -0.01906 -0.28971 6 3 H 1S 0.11893 0.19659 -0.08213 -0.05949 -0.27192 7 4 C 1S 0.34936 -0.08945 -0.47054 0.36871 0.04131 8 1PX -0.04132 0.11780 0.05600 0.05838 -0.16478 9 1PY 0.09852 -0.03999 0.01105 -0.08501 0.02328 10 1PZ -0.05784 0.03551 0.05754 0.12102 -0.05072 11 5 H 1S 0.16156 -0.00775 -0.17523 0.23630 -0.03405 12 6 H 1S 0.12144 -0.01636 -0.22679 0.21653 -0.00734 13 7 C 1S 0.42076 -0.30416 -0.28774 -0.26958 0.18327 14 1PX 0.08929 0.01571 -0.08283 0.14961 -0.01624 15 1PY 0.06839 -0.06941 0.20478 -0.20415 -0.12113 16 1PZ 0.05898 -0.01162 -0.06469 0.17738 0.00869 17 8 C 1S 0.27705 0.50620 0.11921 -0.12801 0.40900 18 1PX -0.04603 0.04461 -0.03273 -0.05728 0.03737 19 1PY -0.06279 -0.14404 0.08527 0.08327 0.27836 20 1PZ 0.01254 -0.00513 0.01094 0.06222 -0.00311 21 9 H 1S 0.11321 0.21071 0.07926 -0.01903 0.28969 22 10 H 1S 0.11893 0.19665 0.08204 -0.05940 0.27195 23 11 C 1S 0.34936 -0.08914 0.47062 0.36865 -0.04137 24 1PX -0.04159 0.11789 -0.05604 0.05860 0.16483 25 1PY -0.09840 0.03966 0.01120 0.08485 0.02286 26 1PZ -0.05783 0.03546 -0.05757 0.12102 0.05069 27 12 H 1S 0.12145 -0.01621 0.22682 0.21650 0.00735 28 13 H 1S 0.16154 -0.00768 0.17526 0.23628 0.03395 29 14 C 1S 0.42075 -0.30397 0.28792 -0.26962 -0.18319 30 1PX 0.08908 0.01598 0.08340 0.15018 0.01581 31 1PY -0.06864 0.06950 0.20452 0.20372 -0.12120 32 1PZ 0.05900 -0.01159 0.06468 0.17735 -0.00872 33 15 H 1S 0.13871 -0.12360 0.13522 -0.18306 -0.11909 34 16 H 1S 0.13871 -0.12369 -0.13515 -0.18304 0.11917 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.14385 0.01039 -0.00304 -0.02077 0.02205 2 1PX -0.03165 0.00545 0.20013 -0.11021 -0.11483 3 1PY 0.09375 -0.09567 -0.04513 -0.19063 0.56156 4 1PZ 0.04982 -0.13633 0.42613 -0.22204 -0.02981 5 2 H 1S -0.07764 -0.02116 0.28216 -0.07454 -0.25525 6 3 H 1S -0.12482 0.11916 -0.24207 0.19874 -0.17000 7 4 C 1S 0.23980 0.06014 -0.00929 -0.00421 0.02873 8 1PX 0.14980 -0.01605 0.08306 0.24098 0.00981 9 1PY -0.11936 -0.34622 -0.09889 -0.04841 -0.04951 10 1PZ 0.25299 -0.15530 0.15872 0.30672 0.14782 11 5 H 1S 0.24391 -0.14806 0.10456 0.23686 0.10515 12 6 H 1S 0.18743 0.26314 0.05774 0.03524 0.03424 13 7 C 1S -0.28057 0.00135 0.02507 -0.01989 -0.01982 14 1PX 0.07071 -0.13066 -0.20764 -0.18601 -0.14055 15 1PY 0.16656 -0.29707 0.03827 0.28637 -0.05504 16 1PZ 0.11735 -0.23156 -0.13240 -0.16014 -0.07101 17 8 C 1S 0.14382 0.01033 -0.00306 -0.02076 0.02207 18 1PX 0.03202 0.00571 0.20023 -0.10963 -0.11653 19 1PY 0.09362 0.09570 0.04424 0.19112 -0.56119 20 1PZ -0.04963 -0.13633 0.42617 -0.22195 -0.03006 21 9 H 1S 0.07770 -0.02126 0.28215 -0.07457 -0.25518 22 10 H 1S 0.12471 0.11916 -0.24207 0.19876 -0.17009 23 11 C 1S -0.23982 0.06010 -0.00918 -0.00426 0.02884 24 1PX -0.15002 -0.01503 0.08323 0.24103 0.00975 25 1PY -0.11899 0.34623 0.09865 0.04787 0.04857 26 1PZ -0.25300 -0.15542 0.15886 0.30672 0.14800 27 12 H 1S -0.18743 0.26313 0.05774 0.03528 0.03357 28 13 H 1S -0.24391 -0.14809 0.10467 0.23678 0.10549 29 14 C 1S 0.28061 0.00138 0.02504 -0.01991 -0.01973 30 1PX -0.07021 -0.12978 -0.20771 -0.18686 -0.14006 31 1PY 0.16668 0.29742 -0.03770 -0.28586 0.05541 32 1PZ -0.11745 -0.23166 -0.13232 -0.16014 -0.07064 33 15 H 1S 0.25962 0.24391 0.13830 0.04721 0.10207 34 16 H 1S -0.25959 0.24388 0.13839 0.04720 0.10237 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S 0.02234 -0.01008 -0.00109 0.00362 -0.00035 2 1PX 0.00007 -0.30288 0.11994 0.16852 -0.15850 3 1PY -0.00297 0.03461 0.00150 0.10836 0.00134 4 1PZ 0.04559 0.19021 0.26946 -0.04905 -0.37569 5 2 H 1S 0.03474 -0.02450 0.20556 -0.00873 -0.28234 6 3 H 1S -0.02474 -0.09215 -0.19966 -0.03143 0.27937 7 4 C 1S 0.05077 0.00683 -0.05271 0.00576 -0.01049 8 1PX -0.08662 0.31302 0.11317 -0.07467 0.10616 9 1PY 0.48481 -0.04685 0.01139 -0.32981 0.05666 10 1PZ 0.11761 -0.22572 0.29512 -0.03747 0.23676 11 5 H 1S 0.18676 -0.09079 0.20060 -0.15863 0.18448 12 6 H 1S -0.34730 0.08480 -0.05397 0.26972 -0.06245 13 7 C 1S 0.06363 -0.02295 0.06565 0.04694 0.02032 14 1PX 0.14279 0.28429 -0.25192 -0.04154 -0.14726 15 1PY 0.00382 0.18410 -0.02545 0.38726 0.00573 16 1PZ 0.20116 -0.27687 -0.20589 0.19838 -0.13749 17 8 C 1S -0.02233 -0.01004 0.00112 0.00356 0.00034 18 1PX -0.00045 -0.30365 -0.11840 0.16810 0.15856 19 1PY -0.00406 -0.03381 0.00219 -0.10885 0.00062 20 1PZ -0.04539 0.18893 -0.27038 -0.04937 0.37570 21 9 H 1S -0.03519 -0.02550 -0.20543 -0.00893 0.28237 22 10 H 1S 0.02426 -0.09125 0.20008 -0.03124 -0.27937 23 11 C 1S -0.05072 0.00719 0.05265 0.00573 0.01051 24 1PX 0.08824 0.31269 -0.11456 -0.07359 -0.10603 25 1PY 0.48460 0.04565 0.01146 0.33004 0.05725 26 1PZ -0.11755 -0.22702 -0.29412 -0.03728 -0.23683 27 12 H 1S 0.34738 0.08487 0.05360 0.26971 0.06273 28 13 H 1S -0.18661 -0.09168 -0.20024 -0.15841 -0.18465 29 14 C 1S -0.06370 -0.02326 -0.06551 0.04697 -0.02028 30 1PX -0.14285 0.28511 0.25036 -0.04293 0.14716 31 1PY 0.00429 -0.18515 -0.02536 -0.38709 0.00503 32 1PZ -0.20149 -0.27566 0.20742 0.19827 0.13773 33 15 H 1S 0.12706 -0.05510 -0.27249 -0.22239 -0.16206 34 16 H 1S -0.12686 -0.05368 0.27268 -0.22262 0.16188 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S -0.02633 -0.07482 -0.04543 0.06999 -0.05842 2 1PX -0.21318 0.47964 0.21483 -0.48706 0.34848 3 1PY 0.02403 0.09907 0.04193 -0.06952 0.05578 4 1PZ 0.10711 -0.18689 -0.09113 0.19692 -0.14645 5 2 H 1S -0.05228 -0.00960 -0.04851 -0.04308 -0.00080 6 3 H 1S -0.07587 -0.02274 -0.04267 -0.03130 0.00193 7 4 C 1S 0.05793 0.04389 0.08127 -0.01812 0.04918 8 1PX 0.46850 0.03072 0.47992 0.03088 0.34798 9 1PY 0.15966 0.03666 0.14392 -0.00629 0.09760 10 1PZ -0.26426 0.04514 -0.28387 -0.02194 -0.18002 11 5 H 1S 0.00758 0.09699 -0.01188 -0.07275 -0.01728 12 6 H 1S -0.04138 -0.00834 -0.00710 -0.00184 0.02126 13 7 C 1S 0.00040 -0.00637 0.00424 0.01677 0.05368 14 1PX 0.21004 0.33962 -0.22857 -0.34385 -0.30365 15 1PY 0.03515 0.02094 -0.04697 -0.00881 -0.00243 16 1PZ -0.25710 -0.29413 0.20877 0.29280 0.29859 17 8 C 1S 0.02484 -0.07537 -0.04525 -0.07017 0.05848 18 1PX 0.22262 0.47503 0.21332 0.48736 -0.34845 19 1PY 0.02140 -0.10084 -0.04234 -0.07099 0.05677 20 1PZ -0.11079 -0.18472 -0.09053 -0.19713 0.14647 21 9 H 1S 0.05203 -0.01058 -0.04858 0.04298 0.00082 22 10 H 1S 0.07546 -0.02425 -0.04282 0.03123 -0.00192 23 11 C 1S -0.05708 0.04506 0.08126 0.01831 -0.04928 24 1PX -0.46735 0.03979 0.47961 -0.02961 -0.34789 25 1PY 0.16031 -0.03988 -0.14535 -0.00656 0.09873 26 1PZ 0.26483 0.03988 -0.28364 0.02117 0.17996 27 12 H 1S 0.04121 -0.00911 -0.00710 0.00187 -0.02127 28 13 H 1S -0.00563 0.09711 -0.01211 0.07274 0.01731 29 14 C 1S -0.00053 -0.00639 0.00428 -0.01678 -0.05367 30 1PX -0.20317 0.34380 -0.22927 0.34329 0.30375 31 1PY 0.03539 -0.02273 0.04771 -0.00977 -0.00340 32 1PZ 0.25116 -0.29908 0.20937 -0.29218 -0.29854 33 15 H 1S -0.05365 0.00716 0.03353 0.01105 0.00103 34 16 H 1S 0.05375 0.00616 0.03352 -0.01092 -0.00102 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.01090 0.00311 0.20531 -0.02411 0.01630 2 1PX -0.00018 -0.01143 -0.06642 -0.17245 -0.00054 3 1PY 0.02358 -0.00179 0.62747 0.02439 -0.01611 4 1PZ 0.00049 -0.00454 0.02794 -0.39913 -0.04775 5 2 H 1S 0.00906 0.00540 0.16365 0.41312 0.02800 6 3 H 1S 0.00326 -0.00747 0.16820 -0.36493 -0.06342 7 4 C 1S 0.03957 -0.14401 -0.02914 -0.01888 0.14536 8 1PX -0.12964 0.22018 0.00102 0.00917 -0.10857 9 1PY 0.22609 -0.08954 0.00204 -0.04001 0.40410 10 1PZ -0.02698 0.31180 -0.00551 -0.01827 0.07999 11 5 H 1S -0.07526 -0.20584 0.01948 0.03872 -0.28619 12 6 H 1S 0.24690 0.04553 0.02664 -0.02810 0.29818 13 7 C 1S 0.14342 0.07206 -0.00629 0.02416 -0.24183 14 1PX -0.05629 0.29663 -0.00670 0.00118 -0.07198 15 1PY 0.56930 -0.06276 -0.03695 -0.01744 0.15082 16 1PZ -0.04738 0.29513 0.00630 0.00464 -0.06962 17 8 C 1S -0.01087 0.00309 -0.20504 -0.02578 0.01619 18 1PX 0.00026 -0.01141 0.06980 -0.17189 -0.00047 19 1PY 0.02359 0.00194 0.62751 -0.01826 0.01636 20 1PZ -0.00048 -0.00453 -0.02410 -0.39947 -0.04775 21 9 H 1S -0.00908 0.00534 -0.16725 0.41172 0.02798 22 10 H 1S -0.00330 -0.00749 -0.16512 -0.36647 -0.06345 23 11 C 1S -0.03957 -0.14404 0.02929 -0.01852 0.14556 24 1PX 0.13036 0.22038 -0.00110 0.00922 -0.11002 25 1PY 0.22576 0.08895 0.00182 0.04003 -0.40384 26 1PZ 0.02705 0.31193 0.00558 -0.01836 0.07983 27 12 H 1S -0.24692 0.04561 -0.02652 -0.02841 0.29808 28 13 H 1S 0.07518 -0.20591 -0.01969 0.03862 -0.28607 29 14 C 1S -0.14339 0.07224 0.00616 0.02410 -0.24216 30 1PX 0.05804 0.29676 0.00655 0.00119 -0.07264 31 1PY 0.56916 0.06180 -0.03707 0.01708 -0.15060 32 1PZ 0.04732 0.29522 -0.00637 0.00453 -0.06979 33 15 H 1S -0.11075 0.31072 0.01454 -0.02073 0.16610 34 16 H 1S 0.11081 0.31075 -0.01449 -0.02087 0.16609 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.00714 0.08910 0.09917 0.47078 -0.02680 2 1PX -0.01917 0.03854 0.02237 0.13192 0.00491 3 1PY -0.00761 0.02374 -0.06800 0.03080 -0.04028 4 1PZ 0.00284 0.01455 -0.01952 0.06231 0.02910 5 2 H 1S 0.00305 -0.07174 -0.07826 -0.40770 -0.02323 6 3 H 1S 0.00449 -0.03602 -0.10347 -0.25308 0.01885 7 4 C 1S -0.21349 0.16672 0.39959 0.00834 -0.18668 8 1PX 0.23213 0.01963 0.04578 -0.01076 -0.05038 9 1PY -0.03921 0.11582 -0.14269 -0.01541 0.36988 10 1PZ 0.34129 0.15109 0.14479 0.01119 0.00766 11 5 H 1S -0.20126 -0.31404 -0.32115 0.00306 0.02477 12 6 H 1S 0.14841 0.00149 -0.38440 -0.00021 0.43435 13 7 C 1S 0.35241 -0.34025 -0.00636 0.07384 -0.15148 14 1PX 0.24867 0.13162 -0.05822 -0.04259 -0.07906 15 1PY -0.03159 -0.05546 0.03312 -0.00470 -0.28432 16 1PZ 0.17396 0.15573 -0.08043 -0.07042 -0.10157 17 8 C 1S 0.00712 -0.08908 0.09929 -0.47075 0.02679 18 1PX 0.01922 -0.03848 0.02259 -0.13191 -0.00501 19 1PY -0.00768 0.02388 0.06787 0.03127 -0.04025 20 1PZ -0.00265 -0.01452 -0.01963 -0.06233 -0.02909 21 9 H 1S -0.00320 0.07173 -0.07821 0.40772 0.02318 22 10 H 1S -0.00430 0.03600 -0.10364 0.25301 -0.01881 23 11 C 1S 0.21335 -0.16688 0.39966 -0.00825 0.18652 24 1PX -0.23198 -0.01929 0.04609 0.01076 0.05135 25 1PY -0.03827 0.11580 0.14281 -0.01536 0.36965 26 1PZ -0.34135 -0.15136 0.14477 -0.01114 -0.00787 27 12 H 1S -0.14866 -0.00138 -0.38460 0.00007 -0.43416 28 13 H 1S 0.20143 0.31431 -0.32110 -0.00313 -0.02458 29 14 C 1S -0.35221 0.34011 -0.00607 -0.07382 0.15135 30 1PX -0.24860 -0.13172 -0.05835 0.04258 0.07823 31 1PY -0.03077 -0.05520 -0.03316 -0.00481 -0.28460 32 1PZ -0.17384 -0.15567 -0.08056 0.07044 0.10170 33 15 H 1S 0.04829 -0.39967 -0.05192 0.11433 0.11034 34 16 H 1S -0.04832 0.39985 -0.05169 -0.11433 -0.11019 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S -0.04522 0.10604 -0.35959 0.06493 2 1PX -0.00372 -0.16427 -0.05107 -0.01038 3 1PY 0.03331 0.00685 0.27301 -0.01630 4 1PZ 0.00753 -0.45099 0.04950 0.00107 5 2 H 1S 0.04093 0.27254 0.33021 -0.05609 6 3 H 1S 0.04581 -0.42475 0.37603 -0.05687 7 4 C 1S 0.09242 0.00171 0.10159 -0.31175 8 1PX -0.12691 -0.00441 0.04628 -0.02376 9 1PY -0.14316 0.02437 0.01118 -0.08965 10 1PZ -0.22867 0.01063 0.05688 -0.17363 11 5 H 1S 0.17204 -0.01654 -0.12826 0.38451 12 6 H 1S -0.19926 0.02397 -0.06164 0.10423 13 7 C 1S -0.29810 -0.01260 0.01763 -0.06276 14 1PX 0.06844 -0.01052 -0.03845 0.19810 15 1PY 0.24342 -0.02369 -0.01487 0.05182 16 1PZ 0.12814 -0.01412 -0.02851 0.26124 17 8 C 1S -0.04515 -0.10910 -0.35877 -0.06466 18 1PX -0.00386 0.16377 -0.05337 0.01037 19 1PY -0.03327 0.00373 -0.27283 -0.01612 20 1PZ 0.00740 0.45133 0.04548 -0.00113 21 9 H 1S 0.04095 -0.26964 0.33256 0.05582 22 10 H 1S 0.04566 0.42786 0.37241 0.05659 23 11 C 1S 0.09241 -0.00069 0.10185 0.31157 24 1PX -0.12640 0.00486 0.04623 0.02334 25 1PY 0.14332 0.02433 -0.01149 -0.08963 26 1PZ -0.22867 -0.01020 0.05713 0.17358 27 12 H 1S -0.19912 -0.02469 -0.06158 -0.10415 28 13 H 1S 0.17191 0.01541 -0.12866 -0.38429 29 14 C 1S -0.29827 0.01267 0.01768 0.06276 30 1PX 0.06772 0.01011 -0.03866 -0.19785 31 1PY -0.24347 -0.02367 0.01519 0.05234 32 1PZ 0.12828 0.01388 -0.02887 -0.26125 33 15 H 1S 0.39645 0.01075 -0.05164 -0.28372 34 16 H 1S 0.39631 -0.01111 -0.05123 0.28376 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.01105 1.02282 3 1PY -0.05839 -0.00967 1.02278 4 1PZ -0.00610 0.03904 0.00807 1.11570 5 2 H 1S 0.55475 0.38317 -0.39939 0.59506 0.86254 6 3 H 1S 0.55446 -0.14507 -0.39608 -0.69521 -0.01060 7 4 C 1S 0.01369 -0.13448 -0.01922 0.04800 -0.00043 8 1PX 0.10895 -0.39996 -0.08520 0.17383 0.02493 9 1PY 0.04805 -0.14844 -0.01698 0.05770 0.00035 10 1PZ -0.06670 0.22216 0.04962 -0.09435 -0.01255 11 5 H 1S 0.00532 -0.02228 0.00138 0.01240 0.00612 12 6 H 1S -0.00498 0.00257 -0.00106 -0.00026 0.00682 13 7 C 1S -0.00181 0.00221 0.00067 0.00572 0.00801 14 1PX -0.02102 -0.00767 0.02389 -0.00272 -0.03163 15 1PY -0.00425 0.00050 0.00595 -0.00784 -0.00789 16 1PZ 0.02368 0.01319 -0.02098 0.00325 0.03353 17 8 C 1S 0.30556 -0.07324 0.49442 0.03045 -0.00971 18 1PX -0.07465 0.66175 0.04988 -0.22472 0.01902 19 1PY -0.49424 -0.05365 -0.64642 0.02014 0.01500 20 1PZ 0.03009 -0.22477 -0.02002 0.19352 -0.01895 21 9 H 1S -0.00971 0.01900 -0.01503 -0.01897 -0.02605 22 10 H 1S -0.00745 0.01683 -0.01205 0.00263 0.07691 23 11 C 1S -0.00427 0.03246 0.00087 -0.01398 0.00897 24 1PX 0.00869 0.00861 -0.02250 -0.00302 0.03438 25 1PY 0.00407 -0.00736 0.01022 0.00282 -0.01423 26 1PZ -0.01254 0.01821 0.01453 -0.00980 -0.02080 27 12 H 1S 0.00903 0.00547 0.01366 -0.00214 -0.00197 28 13 H 1S -0.00851 0.05386 0.00726 -0.01925 0.00584 29 14 C 1S -0.00624 0.01328 0.00010 -0.00547 0.00204 30 1PX -0.03930 0.21622 0.02900 -0.08629 0.00863 31 1PY 0.00585 -0.02355 -0.00580 0.01123 -0.00213 32 1PZ 0.02946 -0.17260 -0.02438 0.06742 -0.00718 33 15 H 1S 0.00346 -0.00329 -0.00006 0.00160 0.00247 34 16 H 1S 0.00420 -0.02528 -0.00138 0.00859 0.00015 6 7 8 9 10 6 3 H 1S 0.85614 7 4 C 1S 0.00667 1.12398 8 1PX 0.01389 0.03114 0.98524 9 1PY 0.00270 -0.03054 0.00309 1.08814 10 1PZ -0.01079 0.03544 0.02445 0.04789 1.07116 11 5 H 1S 0.00104 0.55216 0.24756 0.30632 0.70753 12 6 H 1S 0.00619 0.55288 0.07159 -0.80685 -0.10548 13 7 C 1S 0.00072 0.29854 -0.33369 0.25656 -0.27032 14 1PX -0.02821 0.36375 0.19719 0.34366 -0.51651 15 1PY -0.00424 -0.23936 0.30618 -0.06744 0.18147 16 1PZ 0.02076 0.25176 -0.62756 0.12862 0.07714 17 8 C 1S -0.00744 -0.00427 0.00868 -0.00410 -0.01256 18 1PX 0.01684 0.03245 0.00873 0.00740 0.01815 19 1PY 0.01201 -0.00096 0.02249 0.01013 -0.01458 20 1PZ 0.00266 -0.01399 -0.00306 -0.00282 -0.00979 21 9 H 1S 0.07692 0.00896 0.03439 0.01411 -0.02080 22 10 H 1S -0.02616 0.00882 0.03344 0.01337 -0.01844 23 11 C 1S 0.00881 -0.03375 -0.04142 -0.02939 0.01852 24 1PX 0.03336 -0.04133 -0.22927 -0.07184 0.12800 25 1PY -0.01345 0.02951 0.07259 0.02695 -0.04480 26 1PZ -0.01840 0.01849 0.12797 0.04436 -0.11515 27 12 H 1S -0.00232 0.01343 0.01324 0.00994 -0.00218 28 13 H 1S 0.00253 0.00452 0.00088 0.01640 0.00242 29 14 C 1S 0.00161 -0.00277 0.00239 -0.01312 -0.00890 30 1PX 0.00248 0.00710 0.00220 0.01879 0.01477 31 1PY 0.00098 0.00747 -0.02563 0.01553 -0.00071 32 1PZ -0.00104 -0.01580 0.02080 -0.00118 -0.01490 33 15 H 1S 0.00308 0.03982 -0.05909 0.02676 -0.01999 34 16 H 1S 0.00670 -0.01270 0.01420 -0.00703 0.02010 11 12 13 14 15 11 5 H 1S 0.85078 12 6 H 1S -0.00634 0.86533 13 7 C 1S 0.00167 -0.01343 1.10056 14 1PX -0.02991 -0.01603 -0.05283 1.00962 15 1PY 0.00612 0.00255 -0.02891 0.02691 0.99300 16 1PZ 0.00067 -0.00267 -0.03460 0.00529 0.02304 17 8 C 1S -0.00850 0.00903 -0.00624 -0.03932 -0.00573 18 1PX 0.05381 0.00540 0.01330 0.21607 0.02285 19 1PY -0.00741 -0.01367 -0.00014 -0.02960 -0.00576 20 1PZ -0.01923 -0.00214 -0.00548 -0.08625 -0.01095 21 9 H 1S 0.00586 -0.00197 0.00203 0.00865 0.00210 22 10 H 1S 0.00253 -0.00233 0.00161 0.00246 -0.00099 23 11 C 1S 0.00452 0.01343 -0.00276 0.00707 -0.00750 24 1PX 0.00083 0.01321 0.00244 0.00223 0.02568 25 1PY -0.01641 -0.00997 0.01311 -0.01873 0.01552 26 1PZ 0.00243 -0.00218 -0.00891 0.01477 0.00067 27 12 H 1S 0.00060 0.00219 0.04892 -0.00297 0.06705 28 13 H 1S 0.04885 0.00059 -0.01653 0.03878 -0.01714 29 14 C 1S -0.01653 0.04892 0.28490 -0.01586 0.48760 30 1PX 0.03883 -0.00319 -0.01730 0.36972 -0.01512 31 1PY 0.01703 -0.06704 -0.48754 0.01205 -0.64804 32 1PZ -0.03438 0.00972 0.03094 -0.24234 0.01698 33 15 H 1S 0.00759 -0.01274 -0.01954 0.00764 -0.01996 34 16 H 1S 0.07759 -0.01991 0.56720 -0.42617 -0.37950 16 17 18 19 20 16 1PZ 1.05066 17 8 C 1S 0.02948 1.11901 18 1PX -0.17249 0.01120 1.02288 19 1PY 0.02485 0.05836 0.00964 1.02273 20 1PZ 0.06739 -0.00605 0.03898 -0.00824 1.11574 21 9 H 1S -0.00719 0.55473 0.38438 0.39782 0.59534 22 10 H 1S -0.00103 0.55445 -0.14371 0.39695 -0.69499 23 11 C 1S -0.01581 0.01373 -0.13451 0.01961 0.04803 24 1PX 0.02077 0.10894 -0.39944 0.08631 0.17368 25 1PY 0.00111 -0.04841 0.14960 -0.01765 -0.05818 26 1PZ -0.01487 -0.06669 0.22186 -0.05020 -0.09423 27 12 H 1S 0.00970 -0.00498 0.00256 0.00106 -0.00024 28 13 H 1S -0.03439 0.00532 -0.02225 -0.00131 0.01236 29 14 C 1S 0.03084 -0.00181 0.00221 -0.00068 0.00571 30 1PX -0.24245 -0.02102 -0.00769 -0.02387 -0.00271 31 1PY -0.01606 0.00432 -0.00046 0.00602 0.00784 32 1PZ 0.31147 0.02368 0.01323 0.02094 0.00323 33 15 H 1S -0.01001 0.00421 -0.02530 0.00146 0.00860 34 16 H 1S -0.56401 0.00346 -0.00329 0.00007 0.00160 21 22 23 24 25 21 9 H 1S 0.86255 22 10 H 1S -0.01060 0.85613 23 11 C 1S -0.00044 0.00667 1.12398 24 1PX 0.02489 0.01392 0.03122 0.98514 25 1PY -0.00043 -0.00274 0.03045 -0.00278 1.08813 26 1PZ -0.01252 -0.01082 0.03544 0.02431 -0.04796 27 12 H 1S 0.00680 0.00619 0.55287 0.07392 0.80662 28 13 H 1S 0.00610 0.00104 0.55216 0.24633 -0.30683 29 14 C 1S 0.00802 0.00072 0.29852 -0.33438 -0.25565 30 1PX -0.03159 -0.02826 0.36445 0.19551 -0.34455 31 1PY 0.00800 0.00434 0.23832 -0.30706 -0.06560 32 1PZ 0.03352 0.02081 0.25172 -0.62781 -0.12682 33 15 H 1S 0.00014 0.00669 -0.01270 0.01420 0.00700 34 16 H 1S 0.00247 0.00308 0.03982 -0.05913 -0.02660 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S -0.10565 0.86534 28 13 H 1S 0.70774 -0.00635 0.85080 29 14 C 1S -0.27034 -0.01343 0.00167 1.10057 30 1PX -0.51687 -0.01605 -0.02994 -0.05274 1.00950 31 1PY -0.18000 -0.00250 -0.00603 0.02907 -0.02696 32 1PZ 0.07687 -0.00266 0.00068 -0.03461 0.00518 33 15 H 1S 0.02011 -0.01991 0.07758 0.56720 -0.42492 34 16 H 1S -0.02003 -0.01274 0.00759 -0.01954 0.00768 31 32 33 34 31 1PY 0.99316 32 1PZ -0.02304 1.05072 33 15 H 1S 0.38063 -0.56418 0.86249 34 16 H 1S 0.01994 -0.01000 -0.01510 0.86250 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11902 2 1PX 0.00000 1.02282 3 1PY 0.00000 0.00000 1.02278 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86254 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.85614 7 4 C 1S 0.00000 1.12398 8 1PX 0.00000 0.00000 0.98524 9 1PY 0.00000 0.00000 0.00000 1.08814 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.85078 12 6 H 1S 0.00000 0.86533 13 7 C 1S 0.00000 0.00000 1.10056 14 1PX 0.00000 0.00000 0.00000 1.00962 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99300 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 1PZ 1.05066 17 8 C 1S 0.00000 1.11901 18 1PX 0.00000 0.00000 1.02288 19 1PY 0.00000 0.00000 0.00000 1.02273 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11574 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 0.86255 22 10 H 1S 0.00000 0.85613 23 11 C 1S 0.00000 0.00000 1.12398 24 1PX 0.00000 0.00000 0.00000 0.98514 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 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 1.07116 27 12 H 1S 0.00000 0.86534 28 13 H 1S 0.00000 0.00000 0.85080 29 14 C 1S 0.00000 0.00000 0.00000 1.10057 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00950 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 0.99316 32 1PZ 0.00000 1.05072 33 15 H 1S 0.00000 0.00000 0.86249 34 16 H 1S 0.00000 0.00000 0.00000 0.86250 Gross orbital populations: 1 1 1 C 1S 1.11902 2 1PX 1.02282 3 1PY 1.02278 4 1PZ 1.11570 5 2 H 1S 0.86254 6 3 H 1S 0.85614 7 4 C 1S 1.12398 8 1PX 0.98524 9 1PY 1.08814 10 1PZ 1.07116 11 5 H 1S 0.85078 12 6 H 1S 0.86533 13 7 C 1S 1.10056 14 1PX 1.00962 15 1PY 0.99300 16 1PZ 1.05066 17 8 C 1S 1.11901 18 1PX 1.02288 19 1PY 1.02273 20 1PZ 1.11574 21 9 H 1S 0.86255 22 10 H 1S 0.85613 23 11 C 1S 1.12398 24 1PX 0.98514 25 1PY 1.08813 26 1PZ 1.07116 27 12 H 1S 0.86534 28 13 H 1S 0.85080 29 14 C 1S 1.10057 30 1PX 1.00950 31 1PY 0.99316 32 1PZ 1.05072 33 15 H 1S 0.86249 34 16 H 1S 0.86250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280322 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856138 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268511 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850782 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865331 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153841 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.280357 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862550 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856133 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268408 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 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 0.850798 0.000000 0.000000 0.000000 14 C 0.000000 4.153953 0.000000 0.000000 15 H 0.000000 0.000000 0.862493 0.000000 16 H 0.000000 0.000000 0.000000 0.862499 Mulliken charges: 1 1 C -0.280322 2 H 0.137456 3 H 0.143862 4 C -0.268511 5 H 0.149218 6 H 0.134669 7 C -0.153841 8 C -0.280357 9 H 0.137450 10 H 0.143867 11 C -0.268408 12 H 0.134659 13 H 0.149202 14 C -0.153953 15 H 0.137507 16 H 0.137501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000996 4 C 0.015375 7 C -0.016340 8 C 0.000961 11 C 0.015454 14 C -0.016445 APT charges: 1 1 C -0.303717 2 H 0.150707 3 H 0.135700 4 C -0.219896 5 H 0.122234 6 H 0.154948 7 C -0.194205 8 C -0.303831 9 H 0.150707 10 H 0.135735 11 C -0.219661 12 H 0.154942 13 H 0.122220 14 C -0.194516 15 H 0.154286 16 H 0.154272 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017311 4 C 0.057286 7 C -0.039933 8 C -0.017388 11 C 0.057501 14 C -0.040231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0006 Z= 0.1477 Tot= 0.5518 N-N= 1.440470968773D+02 E-N=-2.461441037771D+02 KE=-2.102705043237D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075211 2 O -0.952666 -0.971428 3 O -0.926213 -0.941257 4 O -0.805968 -0.818327 5 O -0.751850 -0.777570 6 O -0.656493 -0.680200 7 O -0.619266 -0.613092 8 O -0.588268 -0.586496 9 O -0.530481 -0.499584 10 O -0.512341 -0.489802 11 O -0.501747 -0.505149 12 O -0.462270 -0.453804 13 O -0.461055 -0.480599 14 O -0.440236 -0.447722 15 O -0.429253 -0.457700 16 O -0.327550 -0.360855 17 O -0.325336 -0.354729 18 V 0.017314 -0.260070 19 V 0.030665 -0.254560 20 V 0.098256 -0.218325 21 V 0.184945 -0.168040 22 V 0.193653 -0.188133 23 V 0.209691 -0.151708 24 V 0.210100 -0.237059 25 V 0.216289 -0.211606 26 V 0.218222 -0.178902 27 V 0.224916 -0.243695 28 V 0.229009 -0.244547 29 V 0.234949 -0.245867 30 V 0.238250 -0.189013 31 V 0.239725 -0.207086 32 V 0.244456 -0.201743 33 V 0.244613 -0.228605 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102705043237D+01 Exact polarizability: 62.759 0.009 67.156 6.717 -0.011 33.556 Approx polarizability: 52.477 0.012 60.151 7.646 -0.011 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 --- -948.5030 -3.4193 -1.4443 -0.1262 -0.0061 2.0234 Low frequencies --- 5.2951 145.1136 200.5462 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5148047 4.9012381 3.6316277 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 -- -948.5030 145.1135 200.5462 Red. masses -- 6.8313 2.0456 4.7245 Frc consts -- 3.6210 0.0254 0.1120 IR Inten -- 15.7396 0.5781 2.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 -0.12 0.07 0.04 0.16 -0.02 -0.21 0.09 2 1 -0.19 -0.05 0.08 0.02 0.28 0.37 0.09 -0.09 0.12 3 1 -0.19 -0.05 0.08 0.20 -0.21 0.29 0.17 -0.30 0.09 4 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 0.24 0.15 -0.10 5 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 6 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 7 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 8 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 0.01 -0.21 -0.09 9 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 -0.09 -0.09 -0.12 10 1 -0.19 0.05 0.08 -0.20 -0.21 -0.30 -0.17 -0.30 -0.09 11 6 -0.33 0.09 0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 12 1 -0.10 0.06 0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 13 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 14 6 0.03 0.11 0.04 0.01 0.02 0.05 -0.12 0.08 0.06 15 1 0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 0.04 0.12 16 1 0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 4 5 6 A A A Frequencies -- 272.3439 355.0755 406.8817 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6348 1.2537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 0.02 2 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 3 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 4 6 -0.03 0.07 0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 5 1 -0.12 0.22 0.14 0.02 0.47 -0.07 -0.28 0.02 0.13 6 1 -0.03 0.06 0.35 0.09 0.21 0.26 0.06 0.00 0.09 7 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 8 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 -0.02 9 1 -0.03 0.01 -0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 10 1 -0.20 0.00 -0.06 0.09 0.01 0.01 0.18 0.06 -0.01 11 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 12 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 13 1 -0.13 -0.22 0.14 0.02 -0.47 -0.07 0.29 0.02 -0.13 14 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 15 1 0.33 0.04 -0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 16 1 0.33 -0.04 -0.21 -0.19 -0.10 0.10 0.39 0.01 -0.36 7 8 9 A A A Frequencies -- 467.5312 592.4233 662.0114 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5607 3.2309 5.9876 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 2 1 0.29 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 3 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 4 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 5 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 6 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 7 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 8 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 9 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 10 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 11 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 12 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 13 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 14 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 15 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 16 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 10 11 12 A A A Frequencies -- 712.9498 796.8009 863.1647 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7868 0.0022 9.0551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 0.01 0.00 0.03 2 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 3 1 0.01 -0.02 0.02 0.03 0.02 -0.03 0.05 0.42 -0.26 4 6 0.00 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 5 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 -0.02 0.01 0.01 6 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 7 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 0.01 0.00 0.00 8 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 0.01 0.00 0.03 9 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 -0.21 0.42 -0.16 10 1 0.01 0.02 0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 11 6 0.01 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 12 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 13 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 -0.02 -0.01 0.01 14 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 15 1 -0.28 0.03 0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 16 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 898.0273 924.2204 927.0698 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8654 26.8030 0.8782 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 2 1 0.21 0.03 -0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 3 1 0.24 -0.01 -0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 4 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 5 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 6 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 0.01 0.00 0.02 7 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 8 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 9 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 10 1 0.24 0.01 -0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 11 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 12 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 13 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 14 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 15 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 16 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 16 17 18 A A A Frequencies -- 954.6883 973.5468 1035.6165 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4531 2.0748 0.7623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.01 0.00 0.00 0.04 0.00 -0.02 2 1 -0.21 -0.02 0.10 0.00 -0.02 -0.01 -0.28 -0.05 0.16 3 1 -0.21 -0.02 0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 4 6 -0.01 0.10 0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 5 1 0.31 -0.23 0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 6 1 -0.04 0.11 -0.42 0.17 0.01 -0.05 0.19 0.07 -0.27 7 6 0.04 0.02 -0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 8 6 -0.02 -0.03 0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 9 1 -0.21 0.02 0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 10 1 -0.21 0.02 0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 11 6 -0.01 -0.10 0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 12 1 -0.04 -0.11 -0.42 -0.17 0.01 0.05 -0.19 0.08 0.27 13 1 0.31 0.23 0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 14 6 0.04 -0.02 -0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 15 1 -0.10 0.11 0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 16 1 -0.10 -0.11 0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 19 20 21 A A A Frequencies -- 1047.8378 1092.3049 1092.6864 Red. masses -- 1.4826 1.2140 1.3307 Frc consts -- 0.9591 0.8534 0.9361 IR Inten -- 10.1534 110.8932 2.6357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 -0.08 -0.01 0.02 2 1 0.13 0.02 -0.08 0.32 0.08 -0.17 0.24 0.08 -0.12 3 1 0.20 0.04 -0.05 0.39 0.08 -0.11 0.31 0.00 -0.06 4 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.03 5 1 0.15 -0.31 0.10 0.35 0.06 -0.12 0.30 0.13 -0.14 6 1 -0.39 0.05 -0.28 0.28 0.04 -0.16 0.30 0.03 -0.08 7 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 0.02 0.00 8 6 0.03 0.00 -0.01 -0.04 0.01 0.02 0.09 -0.01 -0.02 9 1 -0.13 0.02 0.08 0.28 -0.07 -0.15 -0.29 0.10 0.14 10 1 -0.20 0.04 0.05 0.34 -0.08 -0.10 -0.37 0.02 0.08 11 6 0.01 0.10 -0.04 -0.05 0.02 0.04 0.07 -0.04 -0.04 12 1 0.39 0.05 0.28 0.23 -0.04 -0.14 -0.34 0.03 0.11 13 1 -0.15 -0.31 -0.10 0.31 -0.04 -0.10 -0.35 0.14 0.16 14 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.02 0.01 15 1 0.04 -0.20 -0.06 0.00 0.06 0.01 0.00 0.07 0.04 16 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 22 23 24 A A A Frequencies -- 1132.4281 1176.4499 1247.8470 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3241 3.2343 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 0.04 0.00 -0.03 3 1 0.03 0.44 -0.17 -0.04 0.00 0.01 0.01 -0.01 0.01 4 6 -0.01 0.00 0.00 0.03 -0.04 0.02 -0.05 0.00 -0.05 5 1 0.07 0.04 -0.04 0.04 -0.17 0.05 -0.12 0.20 -0.10 6 1 0.03 0.00 -0.02 0.04 -0.06 0.14 -0.03 0.01 -0.08 7 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 0.01 0.03 0.02 8 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.14 -0.46 0.12 -0.05 0.01 0.03 -0.04 0.00 0.03 10 1 -0.03 0.44 0.17 -0.04 0.00 0.01 -0.01 -0.01 -0.01 11 6 0.01 0.00 0.00 0.03 0.04 0.02 0.05 0.00 0.05 12 1 -0.03 0.00 0.02 0.04 0.06 0.14 0.03 0.01 0.08 13 1 -0.07 0.04 0.04 0.04 0.17 0.05 0.12 0.20 0.10 14 6 0.00 0.00 0.00 -0.06 0.07 -0.04 -0.01 0.03 -0.02 15 1 -0.01 0.01 0.01 0.20 0.60 0.13 -0.26 -0.55 -0.21 16 1 0.01 0.01 -0.01 0.20 -0.60 0.13 0.26 -0.55 0.21 25 26 27 A A A Frequencies -- 1298.0755 1306.1305 1324.1644 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1913 0.3225 23.8722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 2 1 0.03 0.00 -0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 3 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 4 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 6 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 7 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 9 1 0.03 0.00 -0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 10 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 11 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 13 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 14 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 16 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1328.2317 1388.7001 1443.9556 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6789 15.5380 1.3768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 0.01 -0.07 0.26 0.03 2 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 0.14 -0.04 -0.31 3 1 0.00 -0.02 0.01 0.08 -0.03 0.02 0.30 -0.06 0.12 4 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 5 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 6 1 -0.26 0.00 -0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 7 6 0.02 -0.03 0.03 0.07 0.12 0.06 0.05 -0.21 0.04 8 6 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.07 -0.26 0.03 9 1 0.00 0.00 0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 10 1 0.00 -0.02 -0.01 0.08 0.03 0.02 0.30 0.05 0.12 11 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 12 1 0.26 -0.01 0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 13 1 0.15 0.44 0.09 0.01 0.32 0.01 -0.25 0.08 0.09 14 6 -0.02 -0.03 -0.03 0.07 -0.12 0.07 0.05 0.21 0.04 15 1 0.06 0.17 0.05 0.15 0.18 0.18 -0.09 -0.03 0.01 16 1 -0.05 0.17 -0.05 0.15 -0.18 0.18 -0.09 0.03 0.01 31 32 33 A A A Frequencies -- 1605.8500 1609.6606 2704.6864 Red. masses -- 8.9514 7.0475 1.0872 Frc consts -- 13.6003 10.7585 4.6859 IR Inten -- 1.6020 0.1674 0.7448 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.05 2 1 -0.11 0.00 -0.18 0.06 0.03 -0.02 0.24 -0.27 0.33 3 1 0.08 0.00 0.19 0.00 0.02 -0.02 0.06 0.26 0.39 4 6 0.12 -0.15 0.13 -0.20 0.19 -0.20 0.00 0.01 0.01 5 1 0.11 0.13 0.01 -0.09 -0.16 -0.09 -0.05 -0.05 -0.14 6 1 0.05 -0.09 0.05 0.02 0.16 0.09 0.01 -0.08 0.00 7 6 -0.14 0.35 -0.12 0.25 -0.21 0.23 0.00 0.00 0.00 8 6 0.01 -0.39 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.05 9 1 -0.11 0.01 -0.18 -0.05 0.03 0.02 -0.24 -0.27 -0.33 10 1 0.08 0.00 0.19 0.00 0.02 0.01 -0.06 0.26 -0.39 11 6 0.12 0.15 0.13 0.20 0.18 0.20 0.00 0.01 -0.01 12 1 0.05 0.10 0.04 -0.02 0.16 -0.09 -0.01 -0.09 0.00 13 1 0.11 -0.14 0.02 0.09 -0.16 0.09 0.05 -0.05 0.14 14 6 -0.14 -0.35 -0.13 -0.25 -0.21 -0.23 0.00 0.00 0.00 15 1 0.01 -0.02 -0.07 0.08 0.37 0.00 -0.02 0.02 -0.03 16 1 0.01 0.03 -0.07 -0.08 0.37 0.00 0.02 0.02 0.03 34 35 36 A A A Frequencies -- 2708.7041 2711.7479 2735.8117 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4377 10.0223 86.9674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 2 1 -0.03 0.04 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 3 1 0.00 -0.02 -0.02 0.02 0.07 0.10 -0.06 -0.27 -0.39 4 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 5 1 0.18 0.16 0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 6 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 7 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 9 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 10 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 11 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 12 1 -0.05 -0.36 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 13 1 0.18 -0.16 0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 14 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 15 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 16 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 37 38 39 A A A Frequencies -- 2752.0808 2758.4284 2762.5907 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8948 90.7078 28.1154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 2 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 3 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 4 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 5 1 -0.04 -0.03 -0.11 -0.02 -0.03 -0.07 -0.10 -0.13 -0.32 6 1 0.02 -0.16 -0.01 -0.03 0.28 0.03 -0.06 0.50 0.05 7 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 9 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 10 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 11 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 12 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 13 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 14 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 15 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 16 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.01 -0.01 -0.02 40 41 42 A A A Frequencies -- 2763.7509 2771.6695 2774.1297 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1327 24.7770 140.9871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 2 1 0.07 -0.07 0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 3 1 -0.03 -0.10 -0.17 -0.04 -0.11 -0.20 0.07 0.22 0.37 4 6 0.01 0.00 0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 5 1 -0.07 -0.07 -0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 6 1 -0.01 0.10 0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 7 6 0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 9 1 0.07 0.07 0.11 0.13 0.13 0.18 0.21 0.22 0.31 10 1 -0.03 0.10 -0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 11 6 0.01 0.00 0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 12 1 -0.01 -0.10 0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 13 1 -0.07 0.07 -0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 14 6 0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.33 0.29 -0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 16 1 -0.34 -0.29 -0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 -- 410.24182 466.81102 734.94938 X 0.99964 0.00061 0.02686 Y -0.00061 1.00000 -0.00004 Z -0.02686 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): 4.39921 3.86611 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.4 (Joules/Mol) 81.09379 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.79 288.54 391.84 510.87 585.41 (Kelvin) 672.67 852.36 952.49 1025.77 1146.42 1241.90 1292.06 1329.75 1333.85 1373.58 1400.71 1490.02 1507.60 1571.58 1572.13 1629.31 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.03 2077.53 2310.46 2315.94 3891.44 3897.22 3901.60 3936.22 3959.63 3968.76 3974.75 3976.42 3987.81 3991.35 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= 0.099767 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= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 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 11.933 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 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 0.128957D-45 -45.889554 -105.664604 Total V=0 0.356893D+14 13.552538 31.205872 Vib (Bot) 0.328536D-58 -58.483417 -134.663045 Vib (Bot) 1 0.139925D+01 0.145896 0.335939 Vib (Bot) 2 0.994054D+00 -0.002590 -0.005964 Vib (Bot) 3 0.708772D+00 -0.149493 -0.344221 Vib (Bot) 4 0.517887D+00 -0.285765 -0.657999 Vib (Bot) 5 0.435837D+00 -0.360676 -0.830487 Vib (Bot) 6 0.361526D+00 -0.441861 -1.017422 Vib (Bot) 7 0.254011D+00 -0.595147 -1.370377 Vib (V=0) 0.909232D+01 0.958675 2.207431 Vib (V=0) 1 0.198590D+01 0.297958 0.686074 Vib (V=0) 2 0.161272D+01 0.207559 0.477921 Vib (V=0) 3 0.136739D+01 0.135891 0.312901 Vib (V=0) 4 0.121987D+01 0.086312 0.198741 Vib (V=0) 5 0.116329D+01 0.065688 0.151252 Vib (V=0) 6 0.111701D+01 0.048057 0.110655 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128066 11.807808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006389 -0.000040379 0.000006939 2 1 0.000016266 -0.000003111 0.000007563 3 1 0.000007196 0.000003099 -0.000000425 4 6 -0.000025417 -0.000013364 0.000008728 5 1 -0.000020831 0.000004205 -0.000015752 6 1 -0.000000538 -0.000001976 0.000005884 7 6 0.000026036 0.000033283 -0.000013771 8 6 0.000004149 0.000049475 0.000012218 9 1 0.000001183 -0.000000989 0.000003381 10 1 0.000009306 0.000000455 0.000000845 11 6 -0.000037940 0.000012892 0.000012885 12 1 -0.000001353 0.000001141 0.000000801 13 1 -0.000006492 -0.000001143 -0.000003657 14 6 0.000028412 -0.000042959 -0.000018823 15 1 -0.000004200 -0.000002405 -0.000004383 16 1 -0.000002166 0.000001776 -0.000002432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049475 RMS 0.000016670 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042135 RMS 0.000007551 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 --- -0.09070 0.00167 0.00613 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01645 0.01868 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02884 0.03173 Eigenvalues --- 0.03907 0.04339 0.04542 0.04730 0.05584 Eigenvalues --- 0.06034 0.06111 0.06926 0.08345 0.09931 Eigenvalues --- 0.10827 0.10936 0.12413 0.21566 0.22361 Eigenvalues --- 0.24866 0.26004 0.26487 0.26990 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39976 0.54352 Eigenvalues --- 0.55789 0.63919 Eigenvectors required to have negative eigenvalues: R14 R3 D46 D47 A14 1 0.57066 0.51310 0.21236 0.19375 0.17083 D28 R10 R5 D29 R4 1 -0.16619 0.15521 -0.15261 -0.14902 0.13918 Angle between quadratic step and forces= 73.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027472 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R2 2.04718 0.00000 0.00000 0.00001 0.00001 2.04720 R3 3.99655 0.00001 0.00000 -0.00029 -0.00029 3.99626 R4 4.40761 0.00001 0.00000 0.00077 0.00077 4.40839 R5 2.61118 -0.00004 0.00000 -0.00003 -0.00003 2.61114 R6 4.29861 0.00001 0.00000 0.00126 0.00126 4.29987 R7 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R8 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R9 2.60738 -0.00003 0.00000 0.00000 0.00000 2.60738 R10 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R13 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R14 3.99602 0.00002 0.00000 0.00025 0.00025 3.99626 R15 4.40800 0.00001 0.00000 0.00038 0.00038 4.40839 R16 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R18 2.60744 -0.00004 0.00000 -0.00006 -0.00006 2.60738 R19 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 A1 1.99336 0.00000 0.00000 -0.00011 -0.00011 1.99325 A2 1.56360 0.00000 0.00000 0.00040 0.00040 1.56401 A3 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A4 1.57206 0.00000 0.00000 0.00003 0.00003 1.57209 A5 2.04306 0.00000 0.00000 -0.00010 -0.00010 2.04297 A6 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A7 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A8 1.72093 0.00000 0.00000 0.00020 0.00020 1.72113 A9 1.78155 0.00000 0.00000 -0.00020 -0.00020 1.78134 A10 1.74397 0.00000 0.00000 0.00004 0.00004 1.74401 A11 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A12 2.12528 0.00000 0.00000 -0.00007 -0.00007 2.12521 A13 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A14 1.42028 0.00000 0.00000 -0.00033 -0.00033 1.41994 A15 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A16 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A17 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A18 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A19 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A20 1.91788 0.00000 0.00000 0.00001 0.00001 1.91790 A21 1.72127 0.00000 0.00000 -0.00014 -0.00014 1.72113 A22 1.99331 0.00000 0.00000 -0.00007 -0.00007 1.99325 A23 1.56414 0.00000 0.00000 -0.00014 -0.00014 1.56401 A24 1.28230 0.00000 0.00000 0.00005 0.00005 1.28235 A25 1.57191 0.00000 0.00000 0.00017 0.00017 1.57209 A26 2.04280 0.00000 0.00000 0.00016 0.00016 2.04296 A27 1.78128 0.00000 0.00000 0.00006 0.00006 1.78134 A28 1.74418 0.00000 0.00000 -0.00017 -0.00017 1.74401 A29 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A30 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A31 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A32 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A33 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A34 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 D1 -1.04926 0.00000 0.00000 -0.00044 -0.00044 -1.04971 D2 3.05475 0.00000 0.00000 -0.00030 -0.00030 3.05445 D3 0.94409 0.00000 0.00000 -0.00055 -0.00055 0.94354 D4 -1.23508 0.00000 0.00000 -0.00041 -0.00041 -1.23549 D5 3.08838 0.00000 0.00000 -0.00052 -0.00052 3.08785 D6 0.90920 0.00000 0.00000 -0.00038 -0.00038 0.90882 D7 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D8 2.71448 -0.00001 0.00000 -0.00019 -0.00019 2.71429 D9 -1.78047 0.00000 0.00000 0.00004 0.00004 -1.78043 D10 -1.32356 0.00000 0.00000 -0.00009 -0.00009 -1.32365 D11 -2.71468 0.00000 0.00000 0.00039 0.00039 -2.71429 D12 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D13 1.78792 0.00000 0.00000 0.00055 0.00055 1.78847 D14 2.24483 0.00000 0.00000 0.00042 0.00042 2.24525 D15 1.78007 0.00000 0.00000 0.00035 0.00035 1.78043 D16 -1.78874 0.00000 0.00000 0.00027 0.00027 -1.78847 D17 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00000 D18 0.45640 0.00000 0.00000 0.00038 0.00038 0.45678 D19 1.32332 0.00000 0.00000 0.00033 0.00033 1.32365 D20 -2.24550 0.00000 0.00000 0.00025 0.00025 -2.24525 D21 -0.45727 0.00000 0.00000 0.00049 0.00049 -0.45678 D22 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D23 -0.87172 0.00000 0.00000 0.00059 0.00059 -0.87113 D24 1.38471 0.00000 0.00000 0.00022 0.00022 1.38493 D25 -2.14195 0.00000 0.00000 -0.00019 -0.00019 -2.14214 D26 -1.04051 0.00000 0.00000 -0.00018 -0.00018 -1.04069 D27 1.91886 0.00000 0.00000 -0.00015 -0.00015 1.91871 D28 0.58376 0.00000 0.00000 0.00049 0.00049 0.58425 D29 -2.74005 0.00000 0.00000 0.00052 0.00052 -2.73953 D30 -2.97167 0.00000 0.00000 0.00007 0.00007 -2.97159 D31 -0.01230 0.00000 0.00000 0.00011 0.00011 -0.01219 D32 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D33 2.96233 0.00000 0.00000 0.00029 0.00029 2.96261 D34 -2.96279 0.00000 0.00000 0.00018 0.00018 -2.96261 D35 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D36 -3.08744 0.00000 0.00000 -0.00041 -0.00041 -3.08785 D37 -0.90837 0.00000 0.00000 -0.00045 -0.00045 -0.90882 D38 1.05009 0.00000 0.00000 -0.00038 -0.00038 1.04971 D39 -3.05403 0.00000 0.00000 -0.00042 -0.00042 -3.05444 D40 -0.94323 0.00000 0.00000 -0.00031 -0.00031 -0.94354 D41 1.23584 0.00000 0.00000 -0.00035 -0.00035 1.23549 D42 1.04079 0.00000 0.00000 -0.00010 -0.00010 1.04069 D43 -1.91854 -0.00001 0.00000 -0.00017 -0.00017 -1.91872 D44 2.97173 0.00000 0.00000 -0.00014 -0.00014 2.97159 D45 0.01240 0.00000 0.00000 -0.00021 -0.00021 0.01219 D46 -0.58415 0.00000 0.00000 -0.00010 -0.00010 -0.58425 D47 2.73971 0.00000 0.00000 -0.00018 -0.00018 2.73953 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-3.072375D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1149 -DE/DX = 0.0 ! ! R4 R(1,5) 2.3324 -DE/DX = 0.0 ! ! R5 R(1,8) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2747 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0855 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0819 -DE/DX = 0.0 ! ! R9 R(4,7) 1.3798 -DE/DX = 0.0 ! ! R10 R(7,14) 1.4111 -DE/DX = 0.0 ! ! R11 R(7,16) 1.0897 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0828 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,11) 2.1146 -DE/DX = 0.0 ! ! R15 R(8,13) 2.3326 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(11,14) 1.3798 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2109 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.588 -DE/DX = 0.0 ! ! A3 A(2,1,8) 120.9063 -DE/DX = 0.0 ! ! A4 A(3,1,4) 90.0724 -DE/DX = 0.0 ! ! A5 A(3,1,5) 117.0588 -DE/DX = 0.0 ! ! A6 A(3,1,8) 120.649 -DE/DX = 0.0 ! ! A7 A(4,1,8) 109.8876 -DE/DX = 0.0 ! ! A8 A(5,1,8) 98.6019 -DE/DX = 0.0 ! ! A9 A(1,4,6) 102.075 -DE/DX = 0.0 ! ! A10 A(1,4,7) 99.922 -DE/DX = 0.0 ! ! A11 A(5,4,6) 113.366 -DE/DX = 0.0 ! ! A12 A(5,4,7) 121.7694 -DE/DX = 0.0 ! ! A13 A(6,4,7) 120.9632 -DE/DX = 0.0 ! ! A14 A(2,5,4) 81.3759 -DE/DX = 0.0 ! ! A15 A(4,7,14) 120.7121 -DE/DX = 0.0 ! ! A16 A(4,7,16) 120.1415 -DE/DX = 0.0 ! ! A17 A(14,7,16) 118.3419 -DE/DX = 0.0 ! ! A18 A(1,8,9) 120.9002 -DE/DX = 0.0 ! ! A19 A(1,8,10) 120.6488 -DE/DX = 0.0 ! ! A20 A(1,8,11) 109.8867 -DE/DX = 0.0 ! ! A21 A(1,8,13) 98.6217 -DE/DX = 0.0 ! ! A22 A(9,8,10) 114.2085 -DE/DX = 0.0 ! ! A23 A(9,8,11) 89.6189 -DE/DX = 0.0 ! ! A24 A(9,8,13) 73.4706 -DE/DX = 0.0 ! ! A25 A(10,8,11) 90.064 -DE/DX = 0.0 ! ! A26 A(10,8,13) 117.0438 -DE/DX = 0.0 ! ! A27 A(8,11,12) 102.0598 -DE/DX = 0.0 ! ! A28 A(8,11,14) 99.9339 -DE/DX = 0.0 ! ! A29 A(12,11,13) 113.3669 -DE/DX = 0.0 ! ! A30 A(12,11,14) 120.9585 -DE/DX = 0.0 ! ! A31 A(13,11,14) 121.7642 -DE/DX = 0.0 ! ! A32 A(7,14,11) 120.7141 -DE/DX = 0.0 ! ! A33 A(7,14,15) 118.3408 -DE/DX = 0.0 ! ! A34 A(11,14,15) 120.1403 -DE/DX = 0.0 ! ! D1 D(2,1,4,6) -60.1184 -DE/DX = 0.0 ! ! D2 D(2,1,4,7) 175.024 -DE/DX = 0.0 ! ! D3 D(3,1,4,6) 54.0925 -DE/DX = 0.0 ! ! D4 D(3,1,4,7) -70.765 -DE/DX = 0.0 ! ! D5 D(8,1,4,6) 176.951 -DE/DX = 0.0 ! ! D6 D(8,1,4,7) 52.0935 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) 0.0064 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) 155.5285 -DE/DX = 0.0 ! ! D9 D(2,1,8,11) -102.0134 -DE/DX = 0.0 ! ! D10 D(2,1,8,13) -75.8346 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) -155.5398 -DE/DX = 0.0 ! ! D12 D(3,1,8,10) -0.0178 -DE/DX = 0.0 ! ! D13 D(3,1,8,11) 102.4403 -DE/DX = 0.0 ! ! D14 D(3,1,8,13) 128.6192 -DE/DX = 0.0 ! ! D15 D(4,1,8,9) 101.9907 -DE/DX = 0.0 ! ! D16 D(4,1,8,10) -102.4872 -DE/DX = 0.0 ! ! D17 D(4,1,8,11) -0.0291 -DE/DX = 0.0 ! ! D18 D(4,1,8,13) 26.1497 -DE/DX = 0.0 ! ! D19 D(5,1,8,9) 75.8204 -DE/DX = 0.0 ! ! D20 D(5,1,8,10) -128.6575 -DE/DX = 0.0 ! ! D21 D(5,1,8,11) -26.1994 -DE/DX = 0.0 ! ! D22 D(5,1,8,13) -0.0206 -DE/DX = 0.0 ! ! D23 D(4,2,5,1) -49.9461 -DE/DX = 0.0 ! ! D24 D(6,4,5,2) 79.3383 -DE/DX = 0.0 ! ! D25 D(7,4,5,2) -122.7248 -DE/DX = 0.0 ! ! D26 D(1,4,7,14) -59.6166 -DE/DX = 0.0 ! ! D27 D(1,4,7,16) 109.9426 -DE/DX = 0.0 ! ! D28 D(5,4,7,14) 33.4473 -DE/DX = 0.0 ! ! D29 D(5,4,7,16) -156.9935 -DE/DX = 0.0 ! ! D30 D(6,4,7,14) -170.2639 -DE/DX = 0.0 ! ! D31 D(6,4,7,16) -0.7047 -DE/DX = 0.0 ! ! D32 D(4,7,14,11) -0.0124 -DE/DX = 0.0 ! ! D33 D(4,7,14,15) 169.7288 -DE/DX = 0.0 ! ! D34 D(16,7,14,11) -169.7556 -DE/DX = 0.0 ! ! D35 D(16,7,14,15) -0.0144 -DE/DX = 0.0 ! ! D36 D(1,8,11,12) -176.8975 -DE/DX = 0.0 ! ! D37 D(1,8,11,14) -52.0459 -DE/DX = 0.0 ! ! D38 D(9,8,11,12) 60.1656 -DE/DX = 0.0 ! ! D39 D(9,8,11,14) -174.9829 -DE/DX = 0.0 ! ! D40 D(10,8,11,12) -54.0431 -DE/DX = 0.0 ! ! D41 D(10,8,11,14) 70.8085 -DE/DX = 0.0 ! ! D42 D(8,11,14,7) 59.6327 -DE/DX = 0.0 ! ! D43 D(8,11,14,15) -109.9245 -DE/DX = 0.0 ! ! D44 D(12,11,14,7) 170.2677 -DE/DX = 0.0 ! ! D45 D(12,11,14,15) 0.7105 -DE/DX = 0.0 ! ! D46 D(13,11,14,7) -33.4691 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 15:37:25 2018.