Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Nov-2017 ****************************************** %chk=H:\_Transition Structures\diels-alder-tsopt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------ diels-alder-tsopt1 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11237 -0.91015 -0.28528 H -1.59049 -1.50771 -1.06099 C -1.36236 0.49978 -0.2925 H -2.01565 0.88771 -1.07425 C -0.15178 -1.4505 0.51861 H 0.1346 -1.00285 1.46586 H 0.14075 -2.48914 0.4305 C -0.65635 1.34549 0.50781 H -0.21562 1.0342 1.44878 H -0.7233 2.41965 0.4009 C 1.56917 -0.44496 -0.25211 H 1.467 -1.03499 -1.15574 H 2.14435 -0.92735 0.52909 C 1.35828 0.90196 -0.25675 H 1.7304 1.54255 0.53173 H 1.0604 1.42818 -1.15463 Add virtual bond connecting atoms C11 and C5 Dist= 4.04D+00. Add virtual bond connecting atoms H13 and H6 Dist= 4.19D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and H9 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4319 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3642 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3617 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0861 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0826 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.137 calculate D2E/DX2 analytically ! ! R9 R(6,13) 2.2186 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0847 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0815 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,15) 2.2105 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3633 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.3715 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.747 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.0589 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.2984 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.2014 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 120.7418 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 122.4354 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.487 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.6808 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.2743 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 84.7374 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 101.7986 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 83.3749 calculate D2E/DX2 analytically ! ! A14 A(3,8,9) 122.8394 calculate D2E/DX2 analytically ! ! A15 A(3,8,10) 121.7788 calculate D2E/DX2 analytically ! ! A16 A(3,8,14) 98.3565 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3244 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 82.6193 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 102.8596 calculate D2E/DX2 analytically ! ! A20 A(8,9,15) 86.0903 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 88.2026 calculate D2E/DX2 analytically ! ! A22 A(5,11,13) 87.5916 calculate D2E/DX2 analytically ! ! A23 A(5,11,14) 109.97 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.1262 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 121.3541 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.6313 calculate D2E/DX2 analytically ! ! A27 A(6,13,11) 80.7169 calculate D2E/DX2 analytically ! ! A28 A(8,14,11) 109.8551 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 86.6939 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 86.4601 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.9569 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.711 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.2877 calculate D2E/DX2 analytically ! ! A34 A(9,15,14) 82.148 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0144 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -170.1088 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.6749 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -0.4195 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -161.6161 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -1.859 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 108.4892 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 29.0418 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -171.2011 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) -60.8529 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) -27.2644 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) 170.1431 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) 59.3114 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) 162.9808 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 0.3883 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) -110.4434 calculate D2E/DX2 analytically ! ! D17 D(1,5,6,13) -121.4529 calculate D2E/DX2 analytically ! ! D18 D(7,5,6,13) 77.2821 calculate D2E/DX2 analytically ! ! D19 D(11,5,6,13) -23.3153 calculate D2E/DX2 analytically ! ! D20 D(1,5,11,12) -70.0164 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,13) 175.7392 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,14) 52.8365 calculate D2E/DX2 analytically ! ! D23 D(6,5,11,12) 167.9317 calculate D2E/DX2 analytically ! ! D24 D(6,5,11,13) 53.6873 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,14) -69.2154 calculate D2E/DX2 analytically ! ! D26 D(7,5,11,12) 55.2178 calculate D2E/DX2 analytically ! ! D27 D(7,5,11,13) -59.0266 calculate D2E/DX2 analytically ! ! D28 D(7,5,11,14) 178.0707 calculate D2E/DX2 analytically ! ! D29 D(5,6,13,11) 51.971 calculate D2E/DX2 analytically ! ! D30 D(3,8,9,15) 117.9144 calculate D2E/DX2 analytically ! ! D31 D(10,8,9,15) -78.1639 calculate D2E/DX2 analytically ! ! D32 D(14,8,9,15) 22.7039 calculate D2E/DX2 analytically ! ! D33 D(3,8,14,11) -51.3841 calculate D2E/DX2 analytically ! ! D34 D(3,8,14,15) -174.2593 calculate D2E/DX2 analytically ! ! D35 D(3,8,14,16) 71.1354 calculate D2E/DX2 analytically ! ! D36 D(9,8,14,11) 70.8687 calculate D2E/DX2 analytically ! ! D37 D(9,8,14,15) -52.0064 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,16) -166.6118 calculate D2E/DX2 analytically ! ! D39 D(10,8,14,11) -176.801 calculate D2E/DX2 analytically ! ! D40 D(10,8,14,15) 60.3238 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,16) -54.2815 calculate D2E/DX2 analytically ! ! D42 D(8,9,15,14) -51.7869 calculate D2E/DX2 analytically ! ! D43 D(5,11,13,6) -23.4549 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,6) -110.4033 calculate D2E/DX2 analytically ! ! D45 D(14,11,13,6) 88.6045 calculate D2E/DX2 analytically ! ! D46 D(5,11,14,8) -0.7285 calculate D2E/DX2 analytically ! ! D47 D(5,11,14,15) 98.0723 calculate D2E/DX2 analytically ! ! D48 D(5,11,14,16) -99.1211 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,8) 99.7769 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) -161.4223 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 1.3843 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,8) -100.5928 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -1.7919 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) 161.0146 calculate D2E/DX2 analytically ! ! D55 D(8,14,15,9) 22.7763 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,9) -88.6278 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,9) 107.3871 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 -1.112371 -0.910150 -0.285275 2 1 0 -1.590494 -1.507714 -1.060990 3 6 0 -1.362361 0.499777 -0.292501 4 1 0 -2.015650 0.887708 -1.074251 5 6 0 -0.151778 -1.450495 0.518611 6 1 0 0.134597 -1.002848 1.465862 7 1 0 0.140745 -2.489136 0.430504 8 6 0 -0.656346 1.345492 0.507813 9 1 0 -0.215617 1.034199 1.448778 10 1 0 -0.723300 2.419648 0.400899 11 6 0 1.569167 -0.444962 -0.252113 12 1 0 1.467002 -1.034987 -1.155742 13 1 0 2.144352 -0.927353 0.529092 14 6 0 1.358284 0.901964 -0.256745 15 1 0 1.730404 1.542547 0.531731 16 1 0 1.060395 1.428178 -1.154627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089687 0.000000 3 C 1.431936 2.161629 0.000000 4 H 2.161178 2.432895 1.090142 0.000000 5 C 1.364164 2.137362 2.434538 3.387982 0.000000 6 H 2.151744 3.100937 2.755105 3.827524 1.086132 7 H 2.139120 2.486952 3.422815 4.279883 1.082639 8 C 2.434105 3.387412 1.361688 2.135462 2.841170 9 H 2.755286 3.827603 2.152366 3.102782 2.653863 10 H 3.421953 4.279406 2.138950 2.488589 3.913886 11 C 2.721791 3.430333 3.080263 3.911884 2.136999 12 H 2.725154 3.095276 3.332564 3.978977 2.365704 13 H 3.357042 4.100519 3.874113 4.813603 2.354995 14 C 3.064100 3.892127 2.750444 3.471592 2.900953 15 H 3.842472 4.782177 3.366292 4.128064 3.535687 16 H 3.308242 3.956696 2.734033 3.124199 3.543423 6 7 8 9 10 6 H 0.000000 7 H 1.811369 0.000000 8 C 2.656718 3.917359 0.000000 9 H 2.067003 3.684802 1.084694 0.000000 10 H 3.685595 4.984337 1.081538 1.809768 0.000000 11 C 2.306657 2.585537 2.955693 2.875135 3.726637 12 H 2.940943 2.527782 3.597597 3.727769 4.376649 13 H 2.218638 2.542307 3.606964 3.203586 4.409340 14 C 2.844836 3.668006 2.200000 2.324534 2.658731 15 H 3.146146 4.334943 2.394990 2.210518 2.609039 16 H 3.692418 4.324783 2.391180 2.925943 2.565978 11 12 13 14 15 11 C 0.000000 12 H 1.084026 0.000000 13 H 1.083430 1.819080 0.000000 14 C 1.363342 2.138175 2.140524 0.000000 15 H 2.142569 3.092026 2.504349 1.081903 0.000000 16 H 2.140569 2.496500 3.091666 1.082511 1.818185 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 1.112372 0.910149 -0.285275 2 1 0 1.590496 1.507712 -1.060990 3 6 0 1.362361 -0.499779 -0.292501 4 1 0 2.015649 -0.887710 -1.074251 5 6 0 0.151780 1.450495 0.518611 6 1 0 -0.134596 1.002848 1.465862 7 1 0 -0.140742 2.489136 0.430504 8 6 0 0.656345 -1.345493 0.507813 9 1 0 0.215616 -1.034199 1.448778 10 1 0 0.723297 -2.419649 0.400899 11 6 0 -1.569166 0.444964 -0.252113 12 1 0 -1.467001 1.034989 -1.155742 13 1 0 -2.144351 0.927355 0.529092 14 6 0 -1.358285 -0.901963 -0.256745 15 1 0 -1.730406 -1.542545 0.531731 16 1 0 -1.060396 -1.428177 -1.154627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3690273 3.8127499 2.4267414 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.102078600918 1.719931849672 -0.539091458235 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 3.005601368610 2.849163164507 -2.004980365406 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.574488311481 -0.944444566380 -0.552746619271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 3.809024802206 -1.677529270317 -2.030040023655 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 C5 Shell 5 SP 6 bf 11 - 14 0.286822026890 2.741037910039 0.980032923826 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 H6 Shell 6 S 6 bf 15 - 15 -0.254349223218 1.895108270018 2.770077892928 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 H7 Shell 7 S 6 bf 16 - 16 -0.265964175649 4.703785557367 0.813534823436 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 C8 Shell 8 SP 6 bf 17 - 20 1.240311561035 -2.542612837973 0.959627661043 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 0.407455098103 -1.954353406440 2.737793811674 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 1.366834055817 -4.572473640888 0.757589481272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.965294799204 0.840859493175 -0.476424360216 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 -2.772229704620 1.955844942752 -2.184035695950 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 -4.052235924055 1.752447565570 0.999839143425 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 -2.566786477801 -1.704462205639 -0.485177571664 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 -3.269992695488 -2.914987868925 1.004826130689 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 -2.003858941621 -2.698863171005 -2.181928651311 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 143.8672066999 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=895192. 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) = 0.110969348595 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0053 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=1.65D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.85D-03 Max=3.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.08D-04 Max=5.45D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.80D-05 Max=8.67D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.57D-05 Max=1.12D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.75D-06 Max=2.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.87D-07 Max=4.90D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.08D-07 Max=1.06D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.97D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.94D-09 Max=1.69D-08 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 -- -1.05936 -0.95619 -0.93142 -0.80532 -0.75238 Alpha occ. eigenvalues -- -0.65887 -0.62046 -0.58888 -0.53465 -0.51444 Alpha occ. eigenvalues -- -0.50548 -0.46110 -0.45773 -0.43960 -0.42884 Alpha occ. eigenvalues -- -0.33465 -0.32784 Alpha virt. eigenvalues -- 0.01623 0.03573 0.09481 0.17939 0.19495 Alpha virt. eigenvalues -- 0.20995 0.21390 0.21668 0.21951 0.22280 Alpha virt. eigenvalues -- 0.22867 0.23633 0.23671 0.23917 0.24572 Alpha virt. eigenvalues -- 0.24594 0.24915 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05936 -0.95619 -0.93142 -0.80532 -0.75238 1 1 C 1S 0.41869 -0.27789 0.31279 -0.28084 -0.17398 2 1PX -0.07890 -0.03144 -0.11629 -0.18092 0.00724 3 1PY -0.07477 0.07177 0.18445 0.17093 -0.11811 4 1PZ 0.06209 -0.01010 0.06944 0.18152 -0.01506 5 2 H 1S 0.13859 -0.11172 0.14303 -0.19307 -0.10937 6 3 C 1S 0.41517 -0.32059 -0.27853 -0.27211 0.18385 7 1PX -0.09751 0.00332 0.04701 -0.11032 0.04223 8 1PY 0.04554 -0.04634 0.22125 -0.23051 -0.10687 9 1PZ 0.06200 -0.02074 -0.06695 0.18089 -0.00036 10 4 H 1S 0.13713 -0.13079 -0.12812 -0.18840 0.12125 11 5 C 1S 0.35676 -0.06624 0.47440 0.35973 -0.04131 12 1PX 0.05601 -0.11724 0.06430 -0.08267 -0.16328 13 1PY -0.09037 0.02170 0.01636 0.07268 -0.00069 14 1PZ -0.06091 0.03427 -0.06478 0.12467 0.05245 15 6 H 1S 0.16543 0.00363 0.17133 0.23424 0.03626 16 7 H 1S 0.12409 -0.00461 0.22386 0.21412 0.01023 17 8 C 1S 0.34609 -0.13954 -0.46376 0.36618 0.02620 18 1PX 0.02281 -0.10428 -0.05024 -0.04966 0.15163 19 1PY 0.10564 -0.06143 -0.00284 -0.09630 0.05031 20 1PZ -0.05920 0.04536 0.06142 0.12007 -0.06415 21 9 H 1S 0.16130 -0.02293 -0.17253 0.23503 -0.05336 22 10 H 1S 0.11878 -0.03913 -0.22067 0.21642 -0.01381 23 11 C 1S 0.28154 0.51597 0.06764 -0.11203 0.40825 24 1PX 0.05531 -0.01484 0.02069 0.03605 -0.07611 25 1PY -0.05511 -0.14747 0.09745 0.09429 0.27536 26 1PZ 0.01296 -0.00309 0.01158 0.06110 -0.00099 27 12 H 1S 0.12142 0.19913 0.06190 -0.04885 0.27340 28 13 H 1S 0.11621 0.21284 0.05825 -0.00558 0.29103 29 14 C 1S 0.27547 0.49941 -0.15022 -0.13125 -0.40740 30 1PX 0.03317 -0.06320 -0.03493 0.05991 -0.02088 31 1PY 0.07306 0.14702 0.06129 -0.06569 0.28592 32 1PZ 0.01256 -0.00301 -0.00817 0.05813 -0.00151 33 15 H 1S 0.11318 0.20083 -0.09183 -0.01829 -0.29204 34 16 H 1S 0.11840 0.18712 -0.09398 -0.05958 -0.27341 6 7 8 9 10 O O O O O Eigenvalues -- -0.65887 -0.62046 -0.58888 -0.53465 -0.51444 1 1 C 1S 0.27860 -0.00597 0.02937 -0.01998 -0.00732 2 1PX 0.04056 0.06941 0.20617 0.21480 0.11234 3 1PY 0.17309 0.31879 0.00117 -0.25055 0.04113 4 1PZ -0.12283 -0.22572 -0.14401 -0.17937 -0.02966 5 2 H 1S 0.25894 0.23582 0.14619 0.05418 0.06683 6 3 C 1S -0.27780 0.00088 0.02085 -0.01496 -0.02550 7 1PX -0.09616 0.17641 0.18724 0.11412 0.16575 8 1PY 0.14057 -0.27624 0.07494 0.30902 0.00536 9 1PZ 0.11735 -0.23304 -0.13903 -0.17619 -0.09774 10 4 H 1S -0.25319 0.24279 0.13648 0.05719 0.11121 11 5 C 1S -0.24126 0.06497 -0.01217 -0.00421 0.04114 12 1PX 0.17058 -0.03933 -0.09909 -0.25803 0.00251 13 1PY -0.08559 0.35198 0.08401 0.00660 -0.02038 14 1PZ -0.25716 -0.15007 0.15085 0.29012 0.17745 15 6 H 1S -0.24638 -0.14906 0.09936 0.22889 0.13865 16 7 H 1S -0.18714 0.26716 0.05945 0.04321 -0.01047 17 8 C 1S 0.24327 0.05780 -0.00507 -0.00453 0.02409 18 1PX -0.13252 0.08332 -0.06602 -0.24220 -0.00305 19 1PY -0.15159 -0.33626 -0.11781 -0.08555 -0.13975 20 1PZ 0.24720 -0.16051 0.15188 0.29365 0.13954 21 9 H 1S 0.24038 -0.15416 0.10381 0.23511 0.07758 22 10 H 1S 0.19519 0.25952 0.06470 0.03448 0.09878 23 11 C 1S 0.14765 0.00662 -0.00327 -0.02340 0.01692 24 1PX -0.04218 -0.01419 -0.19905 0.08614 0.18400 25 1PY 0.09116 0.07703 0.01366 0.22512 -0.52925 26 1PZ -0.05503 -0.13632 0.43127 -0.21118 -0.03544 27 12 H 1S 0.13031 0.11168 -0.24256 0.20004 -0.17354 28 13 H 1S 0.07439 -0.03068 0.28233 -0.06297 -0.25194 29 14 C 1S -0.14477 0.02125 -0.00429 -0.02359 0.01169 30 1PX 0.00903 0.00884 -0.18217 0.15350 0.00788 31 1PY 0.10292 -0.08609 -0.07545 -0.18599 0.56065 32 1PZ 0.03513 -0.13780 0.43047 -0.21698 -0.04858 33 15 H 1S -0.08274 -0.02182 0.28037 -0.06506 -0.26204 34 16 H 1S -0.11934 0.12118 -0.24249 0.20375 -0.16515 11 12 13 14 15 O O O O O Eigenvalues -- -0.50548 -0.46110 -0.45773 -0.43960 -0.42884 1 1 C 1S -0.05978 0.07638 0.01516 0.04850 -0.02092 2 1PX 0.17287 0.27314 0.24677 0.08323 -0.12605 3 1PY 0.04904 0.08676 0.18040 -0.40358 -0.00342 4 1PZ -0.21931 -0.16757 0.31361 0.17950 0.12768 5 2 H 1S 0.15791 0.27633 -0.00185 -0.23395 -0.14225 6 3 C 1S 0.05512 -0.06833 0.03162 0.05016 0.02018 7 1PX -0.12594 -0.20098 0.36195 -0.05405 0.12104 8 1PY -0.02218 -0.03060 -0.07948 0.40725 0.01908 9 1PZ 0.21176 0.24729 0.24373 0.16958 -0.13204 10 4 H 1S -0.13066 -0.27157 0.07784 -0.22187 0.15255 11 5 C 1S -0.04552 -0.04606 0.00327 0.00734 0.00357 12 1PX -0.16207 -0.06783 0.32631 -0.00019 0.09726 13 1PY 0.46606 -0.06264 0.03563 0.33524 0.08016 14 1PZ -0.06222 0.33402 0.19940 -0.05648 -0.21266 15 6 H 1S -0.15248 0.22833 0.05235 -0.17439 -0.17188 16 7 H 1S 0.34382 -0.08135 -0.05426 0.27555 0.05752 17 8 C 1S 0.05572 0.04493 -0.00762 0.00660 -0.00364 18 1PX 0.00370 0.16607 0.27145 0.09775 -0.11994 19 1PY 0.47845 -0.01579 0.07306 -0.31027 0.05547 20 1PZ 0.11973 -0.27382 0.27134 -0.05164 0.21357 21 9 H 1S 0.18469 -0.21226 0.10280 -0.16473 0.17599 22 10 H 1S -0.33286 0.06827 -0.07016 0.26909 -0.07053 23 11 C 1S -0.01479 -0.00087 0.01746 0.00301 0.00273 24 1PX 0.02361 -0.14529 -0.29935 -0.13892 -0.16608 25 1PY -0.09106 -0.01746 0.00368 -0.10201 -0.02573 26 1PZ -0.04313 0.22005 -0.22512 -0.03045 0.38942 27 12 H 1S -0.00797 -0.17119 0.11876 -0.03344 -0.28917 28 13 H 1S -0.06706 0.19046 0.00173 0.00316 0.29589 29 14 C 1S 0.02001 0.00558 0.01684 0.00743 -0.00290 30 1PX 0.00136 0.05936 -0.30125 -0.15651 0.16320 31 1PY 0.09038 -0.00382 -0.09546 0.05437 0.03076 32 1PZ 0.02999 -0.27872 -0.14922 -0.04056 -0.38773 33 15 H 1S -0.01479 -0.18368 0.04756 -0.00656 -0.29506 34 16 H 1S -0.04964 0.20193 0.05824 -0.02469 0.28624 16 17 18 19 20 O O V V V Eigenvalues -- -0.33465 -0.32784 0.01623 0.03573 0.09481 1 1 C 1S 0.00485 0.00518 -0.00700 0.01626 0.05353 2 1PX 0.05333 0.38441 -0.29176 0.27667 0.31647 3 1PY -0.00846 0.10249 -0.10016 0.04594 0.05685 4 1PZ 0.00159 0.37438 -0.26099 0.22534 0.29936 5 2 H 1S 0.02324 -0.03988 -0.02617 -0.01290 -0.00244 6 3 C 1S 0.00428 0.00343 -0.00415 -0.01694 -0.05181 7 1PX 0.39871 0.03464 -0.23537 -0.35025 -0.31351 8 1PY 0.03647 0.02127 0.00717 -0.04955 -0.05452 9 1PZ 0.37592 -0.00804 -0.20079 -0.28836 -0.29168 10 4 H 1S -0.04221 0.02427 -0.02833 0.00453 0.00509 11 5 C 1S -0.00063 -0.07352 -0.06442 -0.02299 0.04355 12 1PX -0.25273 0.34953 0.44432 -0.00116 -0.33575 13 1PY -0.10698 0.20089 0.20378 0.01352 -0.14914 14 1PZ -0.20524 0.18295 0.29588 -0.00491 -0.19543 15 6 H 1S -0.05837 -0.07383 0.02344 -0.06301 -0.01387 16 7 H 1S -0.01573 0.03299 0.00836 -0.00277 0.01962 17 8 C 1S -0.06557 -0.00153 -0.06165 0.00608 -0.03530 18 1PX 0.41199 -0.28062 0.48069 0.13930 0.34175 19 1PY -0.07657 0.01689 -0.04715 0.00035 -0.02708 20 1PZ 0.19204 -0.20919 0.29067 0.09452 0.18382 21 9 H 1S -0.07341 -0.05238 0.00400 0.06202 0.01388 22 10 H 1S 0.03755 -0.01256 0.00556 -0.00117 -0.01900 23 11 C 1S 0.02422 0.07628 0.02446 0.06293 -0.05170 24 1PX 0.45750 0.22639 0.07289 0.51472 -0.34037 25 1PY 0.11693 0.12081 0.03482 0.14503 -0.09973 26 1PZ 0.20296 0.07638 0.03565 0.21397 -0.14735 27 12 H 1S -0.03118 0.06744 0.04141 -0.02441 -0.00219 28 13 H 1S -0.01704 0.04000 0.05006 -0.03422 -0.00430 29 14 C 1S 0.07018 0.01954 0.03850 -0.04495 0.04293 30 1PX 0.25363 0.48514 0.24543 -0.49344 0.33880 31 1PY -0.04538 0.03673 0.00084 -0.02921 0.01313 32 1PZ 0.07112 0.20566 0.10033 -0.19524 0.13900 33 15 H 1S 0.03620 -0.01512 0.03459 0.04069 0.00131 34 16 H 1S 0.06872 -0.02673 0.03053 0.03143 -0.00050 21 22 23 24 25 V V V V V Eigenvalues -- 0.17939 0.19495 0.20995 0.21390 0.21668 1 1 C 1S -0.19023 0.04229 0.03389 -0.00283 -0.26303 2 1PX -0.13481 -0.28467 -0.01179 -0.01759 0.13346 3 1PY 0.56503 -0.01624 0.02121 -0.02076 -0.11949 4 1PZ 0.03707 0.29511 0.01015 0.00657 -0.10846 5 2 H 1S -0.08889 0.33911 -0.02261 0.02932 0.12878 6 3 C 1S 0.19433 0.02868 0.03125 0.01794 -0.22486 7 1PX -0.07466 -0.26226 -0.00250 0.01836 0.06430 8 1PY 0.57370 -0.09170 -0.02255 -0.02275 0.16778 9 1PZ -0.02561 0.29390 0.00786 -0.00169 -0.09456 10 4 H 1S 0.09259 0.34087 -0.02222 -0.03678 0.12049 11 5 C 1S -0.02050 -0.11439 -0.02637 0.04134 0.15184 12 1PX -0.13704 -0.21374 -0.02206 -0.01347 0.20024 13 1PY 0.18288 0.00673 0.04740 0.01589 -0.40253 14 1PZ 0.00826 0.31697 -0.01307 0.02779 0.02262 15 6 H 1S 0.08175 -0.24747 0.04062 -0.04484 -0.24885 16 7 H 1S -0.24720 0.06593 -0.03250 -0.04592 0.31095 17 8 C 1S 0.01906 -0.10946 -0.02536 -0.04237 0.13414 18 1PX 0.06221 -0.19325 -0.00176 0.00546 0.03738 19 1PY 0.21034 -0.08482 -0.04945 -0.01165 0.42482 20 1PZ 0.00095 0.30351 -0.01659 -0.02575 0.04092 21 9 H 1S -0.08499 -0.23810 0.04168 0.05470 -0.24749 22 10 H 1S 0.24256 0.05761 -0.03097 0.01648 0.30958 23 11 C 1S -0.00555 0.00640 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0.06307 -0.07215 0.09351 8 1PY -0.12771 -0.05530 0.03677 0.06104 -0.22512 9 1PZ 0.20044 0.16255 -0.08874 0.09196 -0.07270 10 4 H 1S -0.03316 0.42577 -0.04547 0.12252 -0.06441 11 5 C 1S 0.19343 -0.16660 0.42266 -0.03342 0.18510 12 1PX 0.24751 -0.00551 -0.07137 0.03148 -0.08848 13 1PY -0.00528 0.13708 0.12923 -0.08087 0.34544 14 1PZ -0.34902 -0.12858 0.13684 0.02157 -0.02507 15 6 H 1S 0.22282 0.30340 -0.32800 -0.00745 -0.00581 16 7 H 1S -0.11754 -0.01491 -0.39853 0.11310 -0.41947 17 8 C 1S -0.20416 0.14989 0.40036 0.01519 -0.21731 18 1PX -0.23422 -0.03636 -0.03410 -0.00019 -0.00653 19 1PY -0.12806 0.14643 -0.10464 -0.08653 0.36850 20 1PZ 0.34928 0.11205 0.13294 -0.02167 -0.01033 21 9 H 1S -0.20927 -0.28444 -0.32865 0.01907 0.05711 22 10 H 1S 0.09391 0.03980 -0.34906 -0.09970 0.44930 23 11 C 1S -0.00171 -0.07898 0.10105 0.49004 0.14278 24 1PX -0.01784 0.01298 -0.02519 -0.09468 -0.01461 25 1PY 0.00545 0.07046 0.04784 -0.09419 -0.07448 26 1PZ 0.00106 -0.01450 -0.02033 0.06979 0.00472 27 12 H 1S -0.00264 0.00987 -0.09949 -0.23975 -0.05623 28 13 H 1S -0.00683 0.03552 -0.06706 -0.38973 -0.07596 29 14 C 1S 0.00160 0.07572 0.08083 -0.46301 -0.14894 30 1PX 0.01508 -0.03218 0.00274 0.11396 0.03486 31 1PY 0.01085 0.06535 -0.07608 -0.08112 -0.06190 32 1PZ -0.00099 0.01622 -0.01407 -0.08194 -0.00628 33 15 H 1S 0.00772 -0.03246 -0.06504 0.36895 0.08111 34 16 H 1S 0.00220 -0.00654 -0.09496 0.20596 0.06099 31 32 33 34 V V V V Eigenvalues -- 0.23917 0.24572 0.24594 0.24915 1 1 C 1S -0.31367 0.01593 0.00400 0.04430 2 1PX -0.01702 0.02487 0.04060 0.17947 3 1PY -0.23437 0.00230 0.02471 0.08460 4 1PZ 0.11866 -0.01841 -0.04197 -0.25681 5 2 H 1S 0.38651 -0.03363 -0.05091 -0.26585 6 3 C 1S -0.29558 -0.00483 0.00941 -0.04247 7 1PX -0.10130 0.02366 0.00913 -0.20405 8 1PY 0.24846 -0.00900 0.00545 0.01253 9 1PZ 0.12091 -0.01662 0.00333 0.26429 10 4 H 1S 0.38625 -0.01937 -0.01019 0.27048 11 5 C 1S 0.08945 0.06573 0.09130 0.30465 12 1PX 0.11671 -0.02826 -0.02278 -0.00819 13 1PY 0.13698 -0.00916 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0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86348 17 8 C 1S 0.00000 1.12356 18 1PX 0.00000 0.00000 1.00123 19 1PY 0.00000 0.00000 0.00000 1.08704 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07074 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 0.84798 22 10 H 1S 0.00000 0.86255 23 11 C 1S 0.00000 0.00000 1.11784 24 1PX 0.00000 0.00000 0.00000 1.02479 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02431 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 1.11613 27 12 H 1S 0.00000 0.85503 28 13 H 1S 0.00000 0.00000 0.86155 29 14 C 1S 0.00000 0.00000 0.00000 1.11854 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02483 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02798 32 1PZ 0.00000 1.11754 33 15 H 1S 0.00000 0.00000 0.86178 34 16 H 1S 0.00000 0.00000 0.00000 0.85460 Gross orbital populations: 1 1 1 C 1S 1.10190 2 1PX 1.00013 3 1PY 0.99986 4 1PZ 1.05000 5 2 H 1S 0.86243 6 3 C 1S 1.10140 7 1PX 1.01321 8 1PY 0.98136 9 1PZ 1.04490 10 4 H 1S 0.86317 11 5 C 1S 1.12360 12 1PX 0.98882 13 1PY 1.09187 14 1PZ 1.06730 15 6 H 1S 0.84854 16 7 H 1S 0.86348 17 8 C 1S 1.12356 18 1PX 1.00123 19 1PY 1.08704 20 1PZ 1.07074 21 9 H 1S 0.84798 22 10 H 1S 0.86255 23 11 C 1S 1.11784 24 1PX 1.02479 25 1PY 1.02431 26 1PZ 1.11613 27 12 H 1S 0.85503 28 13 H 1S 0.86155 29 14 C 1S 1.11854 30 1PX 1.02483 31 1PY 1.02798 32 1PZ 1.11754 33 15 H 1S 0.86178 34 16 H 1S 0.85460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151889 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862432 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140875 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.863171 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271601 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848537 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.863480 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.282565 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847983 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862551 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.283082 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855031 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 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 0.861546 0.000000 0.000000 0.000000 14 C 0.000000 4.288885 0.000000 0.000000 15 H 0.000000 0.000000 0.861778 0.000000 16 H 0.000000 0.000000 0.000000 0.854595 Mulliken charges: 1 1 C -0.151889 2 H 0.137568 3 C -0.140875 4 H 0.136829 5 C -0.271601 6 H 0.151463 7 H 0.136520 8 C -0.282565 9 H 0.152017 10 H 0.137449 11 C -0.283082 12 H 0.144969 13 H 0.138454 14 C -0.288885 15 H 0.138222 16 H 0.145405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014321 3 C -0.004046 5 C 0.016382 8 C 0.006902 11 C 0.000342 14 C -0.005258 APT charges: 1 1 C -0.151889 2 H 0.137568 3 C -0.140875 4 H 0.136829 5 C -0.271601 6 H 0.151463 7 H 0.136520 8 C -0.282565 9 H 0.152017 10 H 0.137449 11 C -0.283082 12 H 0.144969 13 H 0.138454 14 C -0.288885 15 H 0.138222 16 H 0.145405 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014321 3 C -0.004046 5 C 0.016382 8 C 0.006902 11 C 0.000342 14 C -0.005258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3951 Y= -0.0224 Z= 0.1429 Tot= 0.4207 N-N= 1.438672066999D+02 E-N=-2.457294147732D+02 KE=-2.102866640353D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059355 -1.075348 2 O -0.956187 -0.973558 3 O -0.931416 -0.943271 4 O -0.805323 -0.817041 5 O -0.752376 -0.778215 6 O -0.658870 -0.681025 7 O -0.620458 -0.612888 8 O -0.588880 -0.586484 9 O -0.534645 -0.501239 10 O -0.514442 -0.491388 11 O -0.505480 -0.504147 12 O -0.461101 -0.479951 13 O -0.457728 -0.450199 14 O -0.439600 -0.447379 15 O -0.428843 -0.458868 16 O -0.334650 -0.358904 17 O -0.327842 -0.354429 18 V 0.016231 -0.262003 19 V 0.035727 -0.252821 20 V 0.094812 -0.219045 21 V 0.179394 -0.173677 22 V 0.194952 -0.197438 23 V 0.209947 -0.237566 24 V 0.213895 -0.156784 25 V 0.216676 -0.201123 26 V 0.219506 -0.168685 27 V 0.222801 -0.244002 28 V 0.228666 -0.244755 29 V 0.236335 -0.237744 30 V 0.236705 -0.196069 31 V 0.239172 -0.204553 32 V 0.245722 -0.211293 33 V 0.245936 -0.217130 34 V 0.249147 -0.209094 Total kinetic energy from orbitals=-2.102866640353D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.319 -1.883 57.814 -11.104 -2.025 25.584 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 0.000027574 -0.000045342 0.000004496 2 1 -0.000008750 -0.000019552 -0.000016322 3 6 0.000001027 0.000034281 0.000000552 4 1 -0.000017882 0.000012217 -0.000017191 5 6 -0.014335828 -0.008327482 0.006440929 6 1 0.000033185 -0.000018752 -0.000046382 7 1 -0.000001865 0.000001738 0.000003225 8 6 -0.013529716 0.002975681 0.005148657 9 1 -0.000019273 0.000005570 0.000014844 10 1 0.000000778 -0.000010219 0.000009441 11 6 0.014238753 0.008323380 -0.006449657 12 1 0.000018252 0.000009660 0.000025975 13 1 0.000019242 0.000009853 0.000026425 14 6 0.013531419 -0.002949440 -0.005130059 15 1 0.000025292 -0.000000548 -0.000028425 16 1 0.000017790 -0.000001046 0.000013492 ------------------------------------------------------------------- Cartesian Forces: Max 0.014335828 RMS 0.004713708 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013029615 RMS 0.001911784 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 --- -0.03435 0.00169 0.00630 0.00720 0.00963 Eigenvalues --- 0.01170 0.01242 0.01686 0.01792 0.01987 Eigenvalues --- 0.02030 0.02435 0.02441 0.02540 0.02853 Eigenvalues --- 0.03134 0.03755 0.03786 0.04064 0.04112 Eigenvalues --- 0.04395 0.04939 0.05573 0.05635 0.08279 Eigenvalues --- 0.10719 0.10938 0.12302 0.22338 0.22435 Eigenvalues --- 0.24394 0.24726 0.26436 0.26921 0.26964 Eigenvalues --- 0.27250 0.27390 0.27736 0.39587 0.58856 Eigenvalues --- 0.59276 0.67535 Eigenvectors required to have negative eigenvalues: R8 R12 D54 D50 D8 1 0.53518 0.51463 0.17817 -0.17731 -0.17573 D11 D5 D14 D44 D57 1 0.16808 -0.14873 0.14167 0.13766 -0.12929 RFO step: Lambda0=7.070431098D-03 Lambda=-2.26189588D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.02206565 RMS(Int)= 0.00115375 Iteration 2 RMS(Cart)= 0.00084994 RMS(Int)= 0.00069957 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00069957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 0.00003 0.00000 -0.00068 -0.00068 2.05853 R2 2.70597 0.00111 0.00000 -0.03710 -0.03680 2.66917 R3 2.57790 0.00047 0.00000 0.02808 0.02824 2.60613 R4 2.06007 0.00003 0.00000 -0.00072 -0.00072 2.05935 R5 2.57322 0.00063 0.00000 0.02829 0.02844 2.60165 R6 2.05249 0.00000 0.00000 -0.00010 0.00013 2.05263 R7 2.04589 0.00000 0.00000 0.00048 0.00048 2.04637 R8 4.03834 0.01303 0.00000 -0.10879 -0.10898 3.92936 R9 4.19262 0.00407 0.00000 0.08949 0.08946 4.28208 R10 2.04977 0.00015 0.00000 0.00034 0.00079 2.05057 R11 2.04381 -0.00001 0.00000 0.00060 0.00060 2.04441 R12 4.15740 0.01129 0.00000 -0.15585 -0.15603 4.00136 R13 4.17727 0.00347 0.00000 0.08706 0.08705 4.26433 R14 2.04851 -0.00003 0.00000 0.00044 0.00044 2.04895 R15 2.04739 -0.00027 0.00000 -0.00010 -0.00021 2.04717 R16 2.57634 -0.00105 0.00000 0.03178 0.03148 2.60782 R17 2.04450 -0.00031 0.00000 0.00015 -0.00001 2.04449 R18 2.04565 -0.00002 0.00000 0.00076 0.00076 2.04641 A1 2.04852 -0.00007 0.00000 0.01765 0.01781 2.06633 A2 2.10743 -0.00010 0.00000 -0.00924 -0.00906 2.09838 A3 2.11288 0.00021 0.00000 -0.01026 -0.01065 2.10223 A4 2.04724 -0.00011 0.00000 0.01757 0.01776 2.06500 A5 2.11536 0.00035 0.00000 -0.01047 -0.01088 2.10448 A6 2.10734 -0.00019 0.00000 -0.00925 -0.00910 2.09824 A7 2.13690 0.00038 0.00000 -0.01240 -0.01452 2.12238 A8 2.12035 0.00006 0.00000 -0.01252 -0.01296 2.10739 A9 1.73976 0.00123 0.00000 0.01702 0.01733 1.75709 A10 1.97701 -0.00014 0.00000 -0.00113 -0.00223 1.97478 A11 1.47895 -0.00232 0.00000 0.06096 0.06134 1.54028 A12 1.77672 0.00000 0.00000 0.00203 0.00197 1.77870 A13 1.45517 0.00264 0.00000 -0.05444 -0.05413 1.40103 A14 2.14395 0.00017 0.00000 -0.01290 -0.01628 2.12767 A15 2.12544 0.00008 0.00000 -0.01250 -0.01292 2.11253 A16 1.71665 0.00148 0.00000 0.02721 0.02768 1.74433 A17 1.97788 -0.00010 0.00000 0.00106 0.00050 1.97838 A18 1.44198 -0.00198 0.00000 0.07454 0.07514 1.51712 A19 1.79524 -0.00026 0.00000 -0.01556 -0.01575 1.77949 A20 1.50256 0.00224 0.00000 -0.07251 -0.07179 1.43076 A21 1.53943 0.00097 0.00000 0.05189 0.05242 1.59185 A22 1.52876 -0.00149 0.00000 0.03857 0.03884 1.56761 A23 1.91934 -0.00063 0.00000 0.00184 0.00166 1.92100 A24 1.99188 0.00006 0.00000 0.00019 -0.00233 1.98954 A25 2.11803 -0.00056 0.00000 -0.01649 -0.01793 2.10010 A26 2.12287 0.00089 0.00000 -0.01380 -0.01449 2.10838 A27 1.40878 0.00185 0.00000 -0.03085 -0.03117 1.37760 A28 1.91733 -0.00049 0.00000 -0.00036 -0.00060 1.91673 A29 1.51309 -0.00137 0.00000 0.04266 0.04288 1.55597 A30 1.50901 0.00094 0.00000 0.05970 0.06041 1.56942 A31 2.12855 0.00081 0.00000 -0.01429 -0.01496 2.11359 A32 2.12426 -0.00060 0.00000 -0.01622 -0.01794 2.10631 A33 1.99470 0.00005 0.00000 0.00246 -0.00083 1.99387 A34 1.43375 0.00170 0.00000 -0.03735 -0.03756 1.39619 D1 -0.00025 0.00011 0.00000 -0.00268 -0.00263 -0.00288 D2 -2.96896 -0.00018 0.00000 0.01204 0.01209 -2.95687 D3 2.96139 0.00031 0.00000 -0.01503 -0.01491 2.94647 D4 -0.00732 0.00002 0.00000 -0.00030 -0.00020 -0.00752 D5 -2.82073 -0.00100 0.00000 0.09170 0.09149 -2.72924 D6 -0.03245 0.00002 0.00000 0.00043 0.00068 -0.03176 D7 1.89349 0.00092 0.00000 0.01003 0.01005 1.90355 D8 0.50687 -0.00121 0.00000 0.10172 0.10125 0.60813 D9 -2.98802 -0.00019 0.00000 0.01045 0.01044 -2.97758 D10 -1.06208 0.00072 0.00000 0.02005 0.01981 -1.04227 D11 -0.47585 0.00111 0.00000 -0.11075 -0.11014 -0.58599 D12 2.96956 0.00049 0.00000 -0.01036 -0.01034 2.95921 D13 1.03518 -0.00029 0.00000 -0.00571 -0.00538 1.02980 D14 2.84455 0.00080 0.00000 -0.09814 -0.09778 2.74677 D15 0.00678 0.00018 0.00000 0.00225 0.00202 0.00879 D16 -1.92760 -0.00060 0.00000 0.00690 0.00698 -1.92062 D17 -2.11975 0.00082 0.00000 -0.05334 -0.05315 -2.17290 D18 1.34883 -0.00015 0.00000 0.03303 0.03313 1.38195 D19 -0.40693 0.00083 0.00000 0.00518 0.00495 -0.40198 D20 -1.22202 -0.00047 0.00000 -0.00692 -0.00645 -1.22846 D21 3.06723 -0.00055 0.00000 -0.00192 -0.00208 3.06515 D22 0.92217 -0.00080 0.00000 -0.00301 -0.00300 0.91917 D23 2.93096 -0.00052 0.00000 -0.00307 -0.00300 2.92796 D24 0.93702 -0.00060 0.00000 0.00193 0.00137 0.93839 D25 -1.20804 -0.00085 0.00000 0.00085 0.00045 -1.20759 D26 0.96373 0.00006 0.00000 -0.01334 -0.01316 0.95057 D27 -1.03021 -0.00003 0.00000 -0.00834 -0.00879 -1.03900 D28 3.10792 -0.00027 0.00000 -0.00943 -0.00972 3.09820 D29 0.90707 0.00119 0.00000 -0.03613 -0.03627 0.87079 D30 2.05799 -0.00019 0.00000 0.07838 0.07815 2.13615 D31 -1.36422 0.00041 0.00000 -0.01627 -0.01651 -1.38073 D32 0.39626 -0.00069 0.00000 -0.00240 -0.00198 0.39428 D33 -0.89682 0.00090 0.00000 -0.00056 -0.00095 -0.89777 D34 -3.04140 0.00064 0.00000 -0.00188 -0.00210 -3.04349 D35 1.24155 0.00055 0.00000 0.00516 0.00420 1.24575 D36 1.23689 0.00080 0.00000 -0.00841 -0.00768 1.22921 D37 -0.90768 0.00054 0.00000 -0.00973 -0.00883 -0.91651 D38 -2.90792 0.00045 0.00000 -0.00269 -0.00253 -2.91045 D39 -3.08576 0.00033 0.00000 0.00783 0.00799 -3.07777 D40 1.05285 0.00007 0.00000 0.00651 0.00684 1.05969 D41 -0.94739 -0.00002 0.00000 0.01355 0.01314 -0.93425 D42 -0.90385 -0.00094 0.00000 0.03620 0.03693 -0.86692 D43 -0.40937 0.00084 0.00000 0.00404 0.00461 -0.40476 D44 -1.92690 0.00045 0.00000 -0.07029 -0.07028 -1.99718 D45 1.54644 -0.00069 0.00000 0.02839 0.02842 1.57486 D46 -0.01271 0.00001 0.00000 0.00097 0.00102 -0.01169 D47 1.71169 -0.00167 0.00000 0.04812 0.04778 1.75946 D48 -1.72999 -0.00056 0.00000 -0.06666 -0.06628 -1.79627 D49 1.74144 0.00054 0.00000 0.05999 0.05966 1.80110 D50 -2.81735 -0.00114 0.00000 0.10714 0.10642 -2.71093 D51 0.02416 -0.00003 0.00000 -0.00764 -0.00764 0.01652 D52 -1.75567 0.00190 0.00000 -0.04261 -0.04227 -1.79795 D53 -0.03128 0.00022 0.00000 0.00455 0.00448 -0.02679 D54 2.81024 0.00133 0.00000 -0.11024 -0.10958 2.70066 D55 0.39752 -0.00070 0.00000 0.00073 -0.00026 0.39726 D56 -1.54685 0.00061 0.00000 -0.02385 -0.02417 -1.57102 D57 1.87426 -0.00030 0.00000 0.08581 0.08561 1.95987 Item Value Threshold Converged? Maximum Force 0.013030 0.000450 NO RMS Force 0.001912 0.000300 NO Maximum Displacement 0.087952 0.001800 NO RMS Displacement 0.022169 0.001200 NO Predicted change in Energy= 2.767485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123601 -0.905114 -0.285143 2 1 0 -1.605950 -1.519242 -1.044629 3 6 0 -1.363856 0.486733 -0.294708 4 1 0 -2.020698 0.892632 -1.063722 5 6 0 -0.131652 -1.437658 0.511329 6 1 0 0.101675 -1.019178 1.486146 7 1 0 0.159317 -2.476098 0.413166 8 6 0 -0.618447 1.331572 0.496503 9 1 0 -0.248315 1.027693 1.470223 10 1 0 -0.676758 2.405087 0.375795 11 6 0 1.537220 -0.451388 -0.240832 12 1 0 1.483742 -1.017041 -1.164300 13 1 0 2.150346 -0.913109 0.523671 14 6 0 1.319940 0.911392 -0.244858 15 1 0 1.735124 1.545760 0.526960 16 1 0 1.078941 1.429827 -1.164554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089326 0.000000 3 C 1.412463 2.155210 0.000000 4 H 2.154729 2.447349 1.089760 0.000000 5 C 1.379106 2.145044 2.423077 3.388145 0.000000 6 H 2.156798 3.093682 2.754450 3.829010 1.086203 7 H 2.145112 2.481311 3.405806 4.275746 1.082893 8 C 2.422584 3.387829 1.376735 2.143193 2.811729 9 H 2.753756 3.828123 2.156860 3.095231 2.647837 10 H 3.404988 4.275671 2.145171 2.483124 3.883581 11 C 2.699593 3.415541 3.049462 3.891313 2.079329 12 H 2.753849 3.132527 3.335617 3.992251 2.365195 13 H 3.372384 4.115424 3.870260 4.814366 2.341541 14 C 3.045031 3.886959 2.717643 3.439586 2.863036 15 H 3.852092 4.798636 3.376441 4.130744 3.519358 16 H 3.328139 3.989992 2.759224 3.147460 3.535052 6 7 8 9 10 6 H 0.000000 7 H 1.810311 0.000000 8 C 2.650282 3.887186 0.000000 9 H 2.076639 3.682402 1.085112 0.000000 10 H 3.682993 4.952413 1.081853 1.810677 0.000000 11 C 2.316383 2.534913 2.893011 2.881584 3.666249 12 H 2.989144 2.524153 3.562787 3.757881 4.330198 13 H 2.265979 2.533642 3.564484 3.227421 4.361744 14 C 2.864899 3.640760 2.117431 2.326898 2.569658 15 H 3.188590 4.321049 2.363494 2.256584 2.564853 16 H 3.738836 4.311748 2.376951 2.977477 2.531065 11 12 13 14 15 11 C 0.000000 12 H 1.084258 0.000000 13 H 1.083316 1.817803 0.000000 14 C 1.379999 2.142676 2.146862 0.000000 15 H 2.148784 3.080829 2.493684 1.081898 0.000000 16 H 2.145287 2.480127 3.080157 1.082912 1.818031 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 1.187470 0.817754 -0.277618 2 1 0 1.720445 1.392459 -1.034113 3 6 0 1.323400 -0.588144 -0.282784 4 1 0 1.954438 -1.043651 -1.045596 5 6 0 0.231481 1.424586 0.509639 6 1 0 -0.040354 1.026935 1.483197 7 1 0 0.019524 2.481587 0.407266 8 6 0 0.510653 -1.373243 0.503640 9 1 0 0.156240 -1.040355 1.473715 10 1 0 0.489784 -2.448399 0.385270 11 6 0 -1.500039 0.563646 -0.254708 12 1 0 -1.396999 1.121581 -1.178671 13 1 0 -2.083286 1.071552 0.503862 14 6 0 -1.384898 -0.811542 -0.254576 15 1 0 -1.852506 -1.411406 0.514845 16 1 0 -1.175686 -1.348641 -1.171338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4210125 3.8937528 2.4698353 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 144.2530320052 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:\_Transition Structures\diels-alder-tsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999303 0.000980 0.004323 0.037058 Ang= 4.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112876588962 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 -0.003419711 0.005159405 -0.003085708 2 1 -0.000379504 -0.000050566 0.000254036 3 6 -0.001813701 -0.006163290 -0.003215924 4 1 -0.000391100 -0.000091300 0.000267315 5 6 0.004438260 -0.001436988 0.001911806 6 1 -0.000440047 -0.000117630 0.000543516 7 1 -0.000076365 -0.000132325 0.000063835 8 6 0.005003332 0.002725931 0.001569841 9 1 -0.000588492 0.000034653 0.000677718 10 1 -0.000303545 0.000169186 0.000204053 11 6 -0.000556623 -0.006347732 0.000457670 12 1 0.000247047 -0.000142074 -0.000218907 13 1 0.000795069 0.000086890 0.000037238 14 6 -0.003847377 0.005869276 0.000887731 15 1 0.000963662 0.000230395 0.000005725 16 1 0.000369095 0.000206168 -0.000359947 ------------------------------------------------------------------- Cartesian Forces: Max 0.006347732 RMS 0.002303328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005873867 RMS 0.000966042 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 --- -0.05787 0.00169 0.00678 0.00722 0.00962 Eigenvalues --- 0.01188 0.01304 0.01691 0.01807 0.02022 Eigenvalues --- 0.02056 0.02429 0.02496 0.02547 0.02849 Eigenvalues --- 0.03133 0.03751 0.03824 0.04063 0.04153 Eigenvalues --- 0.04383 0.04954 0.05573 0.05799 0.08301 Eigenvalues --- 0.10714 0.10936 0.12299 0.22333 0.22427 Eigenvalues --- 0.24374 0.24695 0.26434 0.26920 0.26963 Eigenvalues --- 0.27243 0.27387 0.27734 0.39326 0.58847 Eigenvalues --- 0.59266 0.67152 Eigenvectors required to have negative eigenvalues: R8 R12 D54 D50 D8 1 -0.52816 -0.52532 -0.17257 0.17126 0.16308 D11 D5 D14 D44 D57 1 -0.16151 0.14646 -0.14439 -0.12798 0.12666 RFO step: Lambda0=2.743364883D-04 Lambda=-2.44724710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00734380 RMS(Int)= 0.00005542 Iteration 2 RMS(Cart)= 0.00004766 RMS(Int)= 0.00003566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05853 0.00002 0.00000 0.00059 0.00059 2.05912 R2 2.66917 -0.00283 0.00000 -0.00232 -0.00229 2.66687 R3 2.60613 0.00492 0.00000 0.00162 0.00163 2.60776 R4 2.05935 0.00001 0.00000 0.00016 0.00016 2.05951 R5 2.60165 0.00527 0.00000 0.00375 0.00376 2.60541 R6 2.05263 0.00023 0.00000 -0.00073 -0.00071 2.05191 R7 2.04637 0.00010 0.00000 -0.00145 -0.00145 2.04493 R8 3.92936 -0.00105 0.00000 0.05614 0.05615 3.98551 R9 4.28208 0.00019 0.00000 0.01639 0.01640 4.29848 R10 2.05057 0.00027 0.00000 0.00019 0.00018 2.05074 R11 2.04441 0.00016 0.00000 -0.00031 -0.00031 2.04410 R12 4.00136 -0.00152 0.00000 0.01831 0.01827 4.01964 R13 4.26433 0.00006 0.00000 0.02818 0.02819 4.29252 R14 2.04895 0.00025 0.00000 -0.00117 -0.00117 2.04778 R15 2.04717 0.00037 0.00000 -0.00026 -0.00030 2.04687 R16 2.60782 0.00587 0.00000 0.00243 0.00240 2.61022 R17 2.04449 0.00045 0.00000 0.00100 0.00100 2.04549 R18 2.04641 0.00032 0.00000 0.00021 0.00021 2.04661 A1 2.06633 -0.00023 0.00000 -0.00119 -0.00122 2.06511 A2 2.09838 -0.00005 0.00000 -0.00165 -0.00169 2.09669 A3 2.10223 0.00033 0.00000 0.00529 0.00527 2.10750 A4 2.06500 -0.00021 0.00000 -0.00049 -0.00052 2.06448 A5 2.10448 0.00029 0.00000 0.00388 0.00387 2.10835 A6 2.09824 -0.00003 0.00000 -0.00148 -0.00151 2.09674 A7 2.12238 -0.00014 0.00000 0.00263 0.00241 2.12479 A8 2.10739 0.00014 0.00000 0.00325 0.00322 2.11061 A9 1.75709 -0.00020 0.00000 -0.01130 -0.01128 1.74581 A10 1.97478 -0.00006 0.00000 0.00314 0.00311 1.97790 A11 1.54028 0.00026 0.00000 -0.01391 -0.01389 1.52640 A12 1.77870 0.00010 0.00000 0.00392 0.00394 1.78263 A13 1.40103 -0.00022 0.00000 0.01606 0.01610 1.41713 A14 2.12767 -0.00017 0.00000 -0.00025 -0.00027 2.12741 A15 2.11253 0.00011 0.00000 -0.00001 0.00000 2.11253 A16 1.74433 -0.00015 0.00000 -0.00436 -0.00436 1.73996 A17 1.97838 -0.00009 0.00000 0.00066 0.00065 1.97903 A18 1.51712 0.00038 0.00000 -0.00088 -0.00087 1.51625 A19 1.77949 0.00014 0.00000 0.00455 0.00455 1.78404 A20 1.43076 -0.00035 0.00000 -0.00002 -0.00003 1.43074 A21 1.59185 0.00004 0.00000 -0.01778 -0.01773 1.57412 A22 1.56761 0.00031 0.00000 -0.00212 -0.00213 1.56548 A23 1.92100 -0.00021 0.00000 -0.00223 -0.00223 1.91877 A24 1.98954 -0.00002 0.00000 0.00328 0.00316 1.99271 A25 2.10010 0.00001 0.00000 0.00539 0.00526 2.10536 A26 2.10838 -0.00004 0.00000 0.00088 0.00087 2.10925 A27 1.37760 -0.00032 0.00000 0.00466 0.00466 1.38226 A28 1.91673 -0.00013 0.00000 0.00053 0.00051 1.91724 A29 1.55597 0.00034 0.00000 0.00459 0.00460 1.56058 A30 1.56942 0.00011 0.00000 -0.00470 -0.00470 1.56472 A31 2.11359 -0.00007 0.00000 -0.00198 -0.00197 2.11162 A32 2.10631 -0.00005 0.00000 0.00142 0.00141 2.10772 A33 1.99387 0.00000 0.00000 0.00041 0.00042 1.99429 A34 1.39619 -0.00036 0.00000 -0.00549 -0.00549 1.39070 D1 -0.00288 0.00004 0.00000 0.00162 0.00161 -0.00127 D2 -2.95687 -0.00028 0.00000 -0.00962 -0.00965 -2.96652 D3 2.94647 0.00035 0.00000 0.01580 0.01582 2.96229 D4 -0.00752 0.00003 0.00000 0.00456 0.00455 -0.00296 D5 -2.72924 0.00031 0.00000 -0.01061 -0.01063 -2.73987 D6 -0.03176 0.00012 0.00000 0.01431 0.01431 -0.01745 D7 1.90355 0.00016 0.00000 0.01257 0.01256 1.91611 D8 0.60813 0.00001 0.00000 -0.02512 -0.02516 0.58296 D9 -2.97758 -0.00017 0.00000 -0.00020 -0.00022 -2.97780 D10 -1.04227 -0.00014 0.00000 -0.00194 -0.00197 -1.04424 D11 -0.58599 -0.00012 0.00000 0.01146 0.01148 -0.57452 D12 2.95921 0.00033 0.00000 0.01015 0.01016 2.96938 D13 1.02980 0.00022 0.00000 0.00761 0.00763 1.03742 D14 2.74677 -0.00042 0.00000 -0.00011 -0.00011 2.74666 D15 0.00879 0.00002 0.00000 -0.00142 -0.00142 0.00737 D16 -1.92062 -0.00009 0.00000 -0.00397 -0.00396 -1.92458 D17 -2.17290 0.00002 0.00000 0.02623 0.02619 -2.14671 D18 1.38195 0.00015 0.00000 0.00300 0.00294 1.38490 D19 -0.40198 -0.00007 0.00000 0.00452 0.00447 -0.39751 D20 -1.22846 -0.00016 0.00000 -0.00328 -0.00326 -1.23172 D21 3.06515 -0.00014 0.00000 -0.00641 -0.00638 3.05877 D22 0.91917 -0.00018 0.00000 -0.00594 -0.00590 0.91327 D23 2.92796 -0.00004 0.00000 -0.00222 -0.00227 2.92569 D24 0.93839 -0.00003 0.00000 -0.00536 -0.00540 0.93300 D25 -1.20759 -0.00007 0.00000 -0.00488 -0.00491 -1.21250 D26 0.95057 -0.00005 0.00000 -0.00265 -0.00266 0.94791 D27 -1.03900 -0.00003 0.00000 -0.00578 -0.00579 -1.04479 D28 3.09820 -0.00007 0.00000 -0.00531 -0.00530 3.09290 D29 0.87079 -0.00027 0.00000 0.00289 0.00278 0.87357 D30 2.13615 0.00016 0.00000 -0.00636 -0.00637 2.12978 D31 -1.38073 -0.00021 0.00000 -0.00527 -0.00527 -1.38600 D32 0.39428 0.00010 0.00000 -0.00066 -0.00066 0.39362 D33 -0.89777 0.00018 0.00000 -0.00532 -0.00530 -0.90307 D34 -3.04349 0.00014 0.00000 -0.00522 -0.00521 -3.04871 D35 1.24575 0.00015 0.00000 -0.00567 -0.00566 1.24009 D36 1.22921 0.00007 0.00000 -0.00593 -0.00591 1.22330 D37 -0.91651 0.00003 0.00000 -0.00583 -0.00583 -0.92234 D38 -2.91045 0.00004 0.00000 -0.00628 -0.00627 -2.91672 D39 -3.07777 0.00007 0.00000 -0.00529 -0.00528 -3.08305 D40 1.05969 0.00003 0.00000 -0.00519 -0.00519 1.05450 D41 -0.93425 0.00003 0.00000 -0.00564 -0.00564 -0.93989 D42 -0.86692 0.00033 0.00000 -0.00403 -0.00403 -0.87095 D43 -0.40476 -0.00005 0.00000 0.00405 0.00408 -0.40068 D44 -1.99718 -0.00023 0.00000 0.02443 0.02445 -1.97273 D45 1.57486 -0.00011 0.00000 0.00024 0.00026 1.57513 D46 -0.01169 0.00003 0.00000 0.00611 0.00610 -0.00559 D47 1.75946 0.00034 0.00000 0.01132 0.01131 1.77078 D48 -1.79627 0.00000 0.00000 0.01099 0.01099 -1.78528 D49 1.80110 -0.00005 0.00000 -0.01520 -0.01524 1.78586 D50 -2.71093 0.00026 0.00000 -0.01000 -0.01002 -2.72095 D51 0.01652 -0.00009 0.00000 -0.01033 -0.01034 0.00618 D52 -1.79795 -0.00020 0.00000 0.00989 0.00990 -1.78805 D53 -0.02679 0.00011 0.00000 0.01510 0.01511 -0.01168 D54 2.70066 -0.00023 0.00000 0.01477 0.01479 2.71545 D55 0.39726 0.00008 0.00000 -0.00047 -0.00047 0.39679 D56 -1.57102 0.00002 0.00000 -0.00361 -0.00359 -1.57460 D57 1.95987 0.00035 0.00000 -0.00357 -0.00356 1.95631 Item Value Threshold Converged? Maximum Force 0.005874 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.027349 0.001800 NO RMS Displacement 0.007348 0.001200 NO Predicted change in Energy= 1.470603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.123962 -0.905502 -0.288520 2 1 0 -1.610789 -1.517740 -1.047120 3 6 0 -1.360948 0.485678 -0.297498 4 1 0 -2.020656 0.892254 -1.063814 5 6 0 -0.142859 -1.448950 0.515480 6 1 0 0.100479 -1.025464 1.485255 7 1 0 0.144844 -2.487479 0.417059 8 6 0 -0.620430 1.333104 0.498986 9 1 0 -0.247886 1.026669 1.471088 10 1 0 -0.685702 2.406575 0.383004 11 6 0 1.550468 -0.445948 -0.242596 12 1 0 1.484946 -1.020442 -1.159076 13 1 0 2.159603 -0.905320 0.526273 14 6 0 1.326890 0.917092 -0.248970 15 1 0 1.745975 1.554157 0.519251 16 1 0 1.077057 1.433183 -1.167755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089638 0.000000 3 C 1.411249 2.153610 0.000000 4 H 2.153385 2.444655 1.089844 0.000000 5 C 1.379969 2.145057 2.426409 3.391390 0.000000 6 H 2.158686 3.095755 2.756361 3.830745 1.085826 7 H 2.147176 2.483236 3.408470 4.278431 1.082129 8 C 2.425915 3.390953 1.378726 2.144138 2.822794 9 H 2.756268 3.830522 2.158582 3.096209 2.655731 10 H 3.407766 4.278001 2.146832 2.483658 3.895806 11 C 2.714014 3.433590 3.057333 3.901040 2.109040 12 H 2.752723 3.137421 3.333141 3.994587 2.374343 13 H 3.383148 4.131160 3.873985 4.820189 2.365795 14 C 3.054520 3.898129 2.722673 3.445382 2.888374 15 H 3.865094 4.812269 3.385513 4.139049 3.547726 16 H 3.329713 3.993371 2.756625 3.146305 3.553614 6 7 8 9 10 6 H 0.000000 7 H 1.811215 0.000000 8 C 2.656177 3.897333 0.000000 9 H 2.081540 3.689777 1.085207 0.000000 10 H 3.689435 4.964145 1.081690 1.811008 0.000000 11 C 2.328900 2.564912 2.903061 2.887800 3.678141 12 H 2.984838 2.536192 3.566645 3.756479 4.339835 13 H 2.274659 2.564061 3.569295 3.228198 4.368631 14 C 2.878392 3.664960 2.127102 2.334636 2.582340 15 H 3.208623 4.348434 2.376794 2.271501 2.580356 16 H 3.746613 4.330387 2.381072 2.980641 2.541587 11 12 13 14 15 11 C 0.000000 12 H 1.083638 0.000000 13 H 1.083157 1.819015 0.000000 14 C 1.381269 2.146465 2.148394 0.000000 15 H 2.149198 3.084392 2.494025 1.082427 0.000000 16 H 2.147364 2.487313 3.083867 1.083020 1.818812 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 1.225690 0.760401 -0.284218 2 1 0 1.787903 1.305537 -1.041882 3 6 0 1.291813 -0.649296 -0.286529 4 1 0 1.901790 -1.136459 -1.047030 5 6 0 0.313125 1.422657 0.511367 6 1 0 0.014269 1.036210 1.481090 7 1 0 0.154429 2.488010 0.407250 8 6 0 0.448972 -1.396865 0.508230 9 1 0 0.110609 -1.043094 1.476750 10 1 0 0.383932 -2.470815 0.396631 11 6 0 -1.485001 0.629581 -0.254022 12 1 0 -1.344599 1.187768 -1.172165 13 1 0 -2.038377 1.163011 0.509166 14 6 0 -1.428781 -0.750543 -0.253920 15 1 0 -1.926833 -1.328514 0.513897 16 1 0 -1.238030 -1.297259 -1.169151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963022 3.8618257 2.4529426 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 144.0214006548 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:\_Transition Structures\diels-alder-tsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.000968 -0.001319 0.023596 Ang= 2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112859079015 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.000560318 -0.001061454 0.000486834 2 1 0.000052186 -0.000002556 -0.000045493 3 6 0.000015176 0.000974849 0.000245459 4 1 0.000045953 0.000011525 -0.000044605 5 6 -0.001439437 -0.000194051 0.000136415 6 1 0.000000544 0.000009447 -0.000073069 7 1 0.000080562 0.000084815 -0.000083482 8 6 -0.000751884 -0.000151359 0.000041588 9 1 0.000020704 -0.000032947 0.000011025 10 1 0.000052526 -0.000004174 -0.000028010 11 6 0.000951121 0.001120246 -0.000466353 12 1 -0.000038599 0.000020721 0.000069886 13 1 -0.000147255 -0.000025507 -0.000006068 14 6 0.000709171 -0.000756283 -0.000293164 15 1 -0.000062486 0.000021871 0.000025393 16 1 -0.000048600 -0.000015143 0.000023644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439437 RMS 0.000433547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794387 RMS 0.000162795 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07113 0.00208 0.00690 0.00720 0.00950 Eigenvalues --- 0.01185 0.01298 0.01699 0.01811 0.02019 Eigenvalues --- 0.02093 0.02466 0.02485 0.02574 0.02840 Eigenvalues --- 0.03128 0.03751 0.03830 0.04064 0.04208 Eigenvalues --- 0.04384 0.04945 0.05574 0.05803 0.08327 Eigenvalues --- 0.10723 0.10937 0.12300 0.22334 0.22428 Eigenvalues --- 0.24378 0.24695 0.26435 0.26920 0.26963 Eigenvalues --- 0.27246 0.27387 0.27734 0.39467 0.58843 Eigenvalues --- 0.59265 0.67214 Eigenvectors required to have negative eigenvalues: R8 R12 D54 D8 D50 1 0.56214 0.50122 0.16979 -0.16619 -0.16115 D11 D5 D44 R2 A13 1 0.14897 -0.14283 0.13854 0.13325 0.13016 RFO step: Lambda0=2.100893265D-05 Lambda=-1.16831300D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00219757 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05912 0.00001 0.00000 -0.00007 -0.00007 2.05905 R2 2.66687 0.00072 0.00000 -0.00024 -0.00024 2.66663 R3 2.60776 -0.00074 0.00000 0.00027 0.00028 2.60804 R4 2.05951 0.00001 0.00000 -0.00023 -0.00023 2.05927 R5 2.60541 -0.00039 0.00000 0.00136 0.00136 2.60677 R6 2.05191 -0.00006 0.00000 -0.00019 -0.00019 2.05172 R7 2.04493 -0.00005 0.00000 -0.00014 -0.00014 2.04478 R8 3.98551 0.00079 0.00000 0.00032 0.00031 3.98582 R9 4.29848 0.00021 0.00000 0.00307 0.00307 4.30155 R10 2.05074 0.00002 0.00000 0.00039 0.00040 2.05114 R11 2.04410 0.00000 0.00000 0.00021 0.00021 2.04431 R12 4.01964 0.00049 0.00000 -0.01572 -0.01572 4.00392 R13 4.29252 0.00011 0.00000 0.00289 0.00289 4.29541 R14 2.04778 -0.00007 0.00000 -0.00026 -0.00026 2.04752 R15 2.04687 -0.00009 0.00000 -0.00033 -0.00033 2.04654 R16 2.61022 -0.00067 0.00000 0.00094 0.00094 2.61116 R17 2.04549 -0.00001 0.00000 0.00031 0.00031 2.04580 R18 2.04661 -0.00002 0.00000 0.00025 0.00025 2.04686 A1 2.06511 0.00003 0.00000 0.00056 0.00056 2.06567 A2 2.09669 0.00001 0.00000 0.00023 0.00023 2.09692 A3 2.10750 -0.00005 0.00000 -0.00115 -0.00115 2.10635 A4 2.06448 0.00004 0.00000 0.00080 0.00080 2.06529 A5 2.10835 -0.00007 0.00000 -0.00140 -0.00140 2.10695 A6 2.09674 0.00002 0.00000 0.00014 0.00014 2.09687 A7 2.12479 0.00006 0.00000 -0.00044 -0.00044 2.12435 A8 2.11061 -0.00003 0.00000 -0.00006 -0.00006 2.11056 A9 1.74581 0.00007 0.00000 -0.00012 -0.00011 1.74569 A10 1.97790 0.00002 0.00000 0.00034 0.00034 1.97824 A11 1.52640 -0.00013 0.00000 0.00235 0.00235 1.52875 A12 1.78263 -0.00005 0.00000 -0.00176 -0.00176 1.78087 A13 1.41713 0.00014 0.00000 -0.00195 -0.00195 1.41518 A14 2.12741 0.00001 0.00000 -0.00159 -0.00161 2.12579 A15 2.11253 0.00000 0.00000 -0.00087 -0.00088 2.11165 A16 1.73996 0.00007 0.00000 0.00303 0.00303 1.74299 A17 1.97903 0.00001 0.00000 0.00002 0.00002 1.97906 A18 1.51625 -0.00007 0.00000 0.00663 0.00664 1.52289 A19 1.78404 -0.00005 0.00000 -0.00322 -0.00322 1.78082 A20 1.43074 0.00007 0.00000 -0.00692 -0.00692 1.42382 A21 1.57412 0.00002 0.00000 0.00185 0.00185 1.57596 A22 1.56548 -0.00012 0.00000 -0.00069 -0.00068 1.56479 A23 1.91877 0.00000 0.00000 -0.00048 -0.00049 1.91829 A24 1.99271 0.00000 0.00000 -0.00005 -0.00005 1.99266 A25 2.10536 0.00000 0.00000 -0.00049 -0.00050 2.10487 A26 2.10925 0.00004 0.00000 0.00029 0.00029 2.10955 A27 1.38226 0.00014 0.00000 0.00098 0.00098 1.38324 A28 1.91724 0.00003 0.00000 0.00029 0.00029 1.91753 A29 1.56058 -0.00011 0.00000 0.00171 0.00171 1.56228 A30 1.56472 0.00003 0.00000 0.00504 0.00505 1.56977 A31 2.11162 0.00002 0.00000 -0.00089 -0.00089 2.11073 A32 2.10772 -0.00001 0.00000 -0.00130 -0.00131 2.10641 A33 1.99429 0.00001 0.00000 -0.00054 -0.00055 1.99374 A34 1.39070 0.00012 0.00000 -0.00207 -0.00207 1.38863 D1 -0.00127 0.00002 0.00000 0.00027 0.00027 -0.00100 D2 -2.96652 0.00006 0.00000 0.00315 0.00315 -2.96337 D3 2.96229 -0.00004 0.00000 -0.00197 -0.00196 2.96033 D4 -0.00296 0.00000 0.00000 0.00091 0.00091 -0.00205 D5 -2.73987 -0.00009 0.00000 0.00236 0.00236 -2.73751 D6 -0.01745 0.00004 0.00000 0.00200 0.00200 -0.01545 D7 1.91611 0.00001 0.00000 -0.00028 -0.00028 1.91583 D8 0.58296 -0.00003 0.00000 0.00461 0.00461 0.58757 D9 -2.97780 0.00010 0.00000 0.00425 0.00425 -2.97356 D10 -1.04424 0.00007 0.00000 0.00196 0.00196 -1.04228 D11 -0.57452 0.00002 0.00000 -0.00820 -0.00819 -0.58271 D12 2.96938 -0.00002 0.00000 -0.00088 -0.00088 2.96850 D13 1.03742 -0.00001 0.00000 0.00131 0.00132 1.03874 D14 2.74666 0.00006 0.00000 -0.00533 -0.00533 2.74133 D15 0.00737 0.00002 0.00000 0.00199 0.00199 0.00936 D16 -1.92458 0.00003 0.00000 0.00418 0.00418 -1.92040 D17 -2.14671 0.00005 0.00000 -0.00095 -0.00095 -2.14767 D18 1.38490 -0.00006 0.00000 -0.00055 -0.00055 1.38435 D19 -0.39751 0.00005 0.00000 0.00034 0.00034 -0.39717 D20 -1.23172 0.00003 0.00000 -0.00041 -0.00041 -1.23213 D21 3.05877 0.00003 0.00000 -0.00035 -0.00035 3.05842 D22 0.91327 0.00004 0.00000 -0.00026 -0.00027 0.91300 D23 2.92569 -0.00001 0.00000 -0.00038 -0.00038 2.92531 D24 0.93300 -0.00002 0.00000 -0.00032 -0.00032 0.93268 D25 -1.21250 0.00000 0.00000 -0.00023 -0.00024 -1.21274 D26 0.94791 0.00000 0.00000 -0.00116 -0.00116 0.94675 D27 -1.04479 0.00000 0.00000 -0.00110 -0.00110 -1.04588 D28 3.09290 0.00001 0.00000 -0.00101 -0.00101 3.09189 D29 0.87357 0.00010 0.00000 -0.00078 -0.00078 0.87278 D30 2.12978 0.00002 0.00000 0.00838 0.00838 2.13816 D31 -1.38600 0.00006 0.00000 0.00141 0.00142 -1.38458 D32 0.39362 -0.00002 0.00000 0.00077 0.00077 0.39439 D33 -0.90307 0.00000 0.00000 -0.00161 -0.00161 -0.90469 D34 -3.04871 0.00001 0.00000 -0.00143 -0.00144 -3.05015 D35 1.24009 0.00000 0.00000 -0.00081 -0.00081 1.23927 D36 1.22330 0.00000 0.00000 -0.00198 -0.00198 1.22132 D37 -0.92234 0.00002 0.00000 -0.00181 -0.00180 -0.92414 D38 -2.91672 0.00001 0.00000 -0.00118 -0.00118 -2.91790 D39 -3.08305 -0.00001 0.00000 -0.00066 -0.00066 -3.08371 D40 1.05450 0.00001 0.00000 -0.00049 -0.00049 1.05401 D41 -0.93989 0.00000 0.00000 0.00014 0.00014 -0.93975 D42 -0.87095 -0.00006 0.00000 0.00176 0.00177 -0.86918 D43 -0.40068 0.00005 0.00000 0.00048 0.00048 -0.40020 D44 -1.97273 0.00009 0.00000 -0.00124 -0.00124 -1.97397 D45 1.57513 -0.00002 0.00000 -0.00047 -0.00047 1.57465 D46 -0.00559 0.00002 0.00000 0.00091 0.00091 -0.00468 D47 1.77078 -0.00008 0.00000 0.00283 0.00283 1.77361 D48 -1.78528 -0.00002 0.00000 -0.00503 -0.00503 -1.79030 D49 1.78586 0.00005 0.00000 0.00266 0.00266 1.78853 D50 -2.72095 -0.00006 0.00000 0.00459 0.00459 -2.71637 D51 0.00618 0.00000 0.00000 -0.00328 -0.00327 0.00290 D52 -1.78805 0.00016 0.00000 0.00196 0.00196 -1.78609 D53 -0.01168 0.00005 0.00000 0.00389 0.00389 -0.00779 D54 2.71545 0.00011 0.00000 -0.00397 -0.00397 2.71148 D55 0.39679 -0.00002 0.00000 0.00068 0.00067 0.39746 D56 -1.57460 0.00001 0.00000 -0.00056 -0.00056 -1.57517 D57 1.95631 -0.00004 0.00000 0.00699 0.00699 1.96330 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.012331 0.001800 NO RMS Displacement 0.002197 0.001200 NO Predicted change in Energy= 4.665882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125262 -0.906396 -0.287767 2 1 0 -1.611694 -1.518681 -1.046534 3 6 0 -1.360552 0.484938 -0.297283 4 1 0 -2.018926 0.892876 -1.063848 5 6 0 -0.143481 -1.449184 0.516101 6 1 0 0.097691 -1.026720 1.486749 7 1 0 0.146425 -2.486870 0.416100 8 6 0 -0.616042 1.330970 0.498206 9 1 0 -0.249120 1.024414 1.472641 10 1 0 -0.679177 2.404587 0.381331 11 6 0 1.548914 -0.444619 -0.242449 12 1 0 1.485515 -1.018411 -1.159357 13 1 0 2.157886 -0.903488 0.526605 14 6 0 1.323343 0.918598 -0.248767 15 1 0 1.744291 1.555920 0.518450 16 1 0 1.077219 1.433935 -1.169131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089603 0.000000 3 C 1.411121 2.153819 0.000000 4 H 2.153675 2.445760 1.089720 0.000000 5 C 1.380115 2.145299 2.425631 3.390985 0.000000 6 H 2.158472 3.095407 2.755785 3.830203 1.085724 7 H 2.147211 2.483480 3.407571 4.278045 1.082053 8 C 2.425462 3.390878 1.379445 2.144766 2.820087 9 H 2.755847 3.830167 2.158460 3.095689 2.654208 10 H 3.407241 4.277898 2.147054 2.483694 3.893158 11 C 2.714132 3.433600 3.054844 3.897829 2.109206 12 H 2.754700 3.139380 3.332166 3.992899 2.376205 13 H 3.382643 4.130734 3.871166 4.816868 2.365203 14 C 3.054143 3.897589 2.719137 3.440316 2.888423 15 H 3.866177 4.813001 3.384150 4.135830 3.548850 16 H 3.332398 3.995401 2.757434 3.144828 3.555628 6 7 8 9 10 6 H 0.000000 7 H 1.811271 0.000000 8 C 2.654305 3.894099 0.000000 9 H 2.080295 3.688069 1.085418 0.000000 10 H 3.687728 4.960764 1.081803 1.811293 0.000000 11 C 2.331312 2.563485 2.896260 2.886610 3.670349 12 H 2.987976 2.536060 3.561411 3.756263 4.333189 13 H 2.276284 2.562282 3.562062 3.225752 4.360434 14 C 2.880712 3.663932 2.118781 2.333899 2.572017 15 H 3.212308 4.348311 2.371114 2.273031 2.571426 16 H 3.750733 4.330364 2.378602 2.984266 2.535946 11 12 13 14 15 11 C 0.000000 12 H 1.083503 0.000000 13 H 1.082983 1.818724 0.000000 14 C 1.381768 2.146504 2.148875 0.000000 15 H 2.149254 3.083696 2.493956 1.082589 0.000000 16 H 2.147137 2.486122 3.083327 1.083152 1.818734 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 1.243396 0.733473 -0.284061 2 1 0 1.817236 1.265502 -1.042275 3 6 0 1.276622 -0.677256 -0.285727 4 1 0 1.874247 -1.179591 -1.045987 5 6 0 0.344846 1.415867 0.510711 6 1 0 0.039688 1.037649 1.481601 7 1 0 0.207477 2.483856 0.404087 8 6 0 0.413612 -1.403381 0.508518 9 1 0 0.088613 -1.042069 1.479065 10 1 0 0.322715 -2.475564 0.396905 11 6 0 -1.469594 0.660433 -0.254715 12 1 0 -1.318970 1.214212 -1.173748 13 1 0 -2.011035 1.206097 0.508137 14 6 0 -1.441969 -0.721057 -0.253376 15 1 0 -1.954649 -1.287215 0.513843 16 1 0 -1.266805 -1.271360 -1.169729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000697 3.8671843 2.4562543 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 144.0547304241 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:\_Transition Structures\diels-alder-tsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000404 0.000180 0.011023 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112861655227 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.000029606 0.000184235 -0.000058255 2 1 -0.000018047 -0.000006884 0.000017668 3 6 -0.000082087 -0.000278436 -0.000169181 4 1 -0.000024156 -0.000004240 0.000020067 5 6 0.000026648 -0.000038798 0.000039592 6 1 -0.000006950 -0.000012082 -0.000003085 7 1 0.000000420 0.000010105 -0.000012004 8 6 0.000390178 0.000095603 -0.000010082 9 1 -0.000034335 0.000004419 0.000041625 10 1 -0.000055710 0.000023474 0.000039859 11 6 0.000065385 -0.000200215 0.000014396 12 1 -0.000004097 -0.000006773 0.000008290 13 1 0.000011088 0.000012861 -0.000002126 14 6 -0.000348274 0.000188314 0.000114996 15 1 0.000096059 0.000023962 -0.000008842 16 1 0.000013484 0.000004455 -0.000032918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390178 RMS 0.000107317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241757 RMS 0.000039533 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 --- -0.07601 0.00183 0.00582 0.00685 0.00869 Eigenvalues --- 0.01162 0.01244 0.01700 0.01793 0.02017 Eigenvalues --- 0.02192 0.02444 0.02507 0.02589 0.02821 Eigenvalues --- 0.03123 0.03747 0.03830 0.04061 0.04238 Eigenvalues --- 0.04383 0.04942 0.05571 0.05803 0.08343 Eigenvalues --- 0.10724 0.10936 0.12299 0.22334 0.22427 Eigenvalues --- 0.24377 0.24689 0.26436 0.26920 0.26963 Eigenvalues --- 0.27245 0.27385 0.27732 0.39422 0.58811 Eigenvalues --- 0.59256 0.67097 Eigenvectors required to have negative eigenvalues: R12 R8 D54 D50 D8 1 0.53459 0.52816 0.16686 -0.16376 -0.16022 D11 D5 R2 D14 D44 1 0.15823 -0.13775 0.13724 0.13592 0.12680 RFO step: Lambda0=5.822051434D-07 Lambda=-3.66391984D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00234643 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05905 0.00000 0.00000 0.00012 0.00012 2.05918 R2 2.66663 -0.00013 0.00000 0.00001 0.00001 2.66664 R3 2.60804 0.00007 0.00000 -0.00063 -0.00063 2.60741 R4 2.05927 0.00000 0.00000 -0.00011 -0.00011 2.05917 R5 2.60677 0.00024 0.00000 0.00067 0.00067 2.60745 R6 2.05172 -0.00001 0.00000 -0.00032 -0.00031 2.05141 R7 2.04478 -0.00001 0.00000 -0.00028 -0.00028 2.04450 R8 3.98582 -0.00003 0.00000 0.01079 0.01079 3.99661 R9 4.30155 0.00001 0.00000 -0.00176 -0.00176 4.29979 R10 2.05114 0.00002 0.00000 0.00026 0.00026 2.05140 R11 2.04431 0.00002 0.00000 0.00023 0.00023 2.04454 R12 4.00392 -0.00016 0.00000 -0.00816 -0.00817 3.99575 R13 4.29541 -0.00002 0.00000 0.00381 0.00381 4.29922 R14 2.04752 0.00000 0.00000 -0.00035 -0.00035 2.04717 R15 2.04654 0.00000 0.00000 -0.00037 -0.00037 2.04617 R16 2.61116 0.00020 0.00000 0.00000 0.00000 2.61116 R17 2.04580 0.00004 0.00000 0.00041 0.00041 2.04621 R18 2.04686 0.00003 0.00000 0.00034 0.00034 2.04720 A1 2.06567 -0.00001 0.00000 -0.00022 -0.00022 2.06545 A2 2.09692 -0.00001 0.00000 -0.00007 -0.00008 2.09685 A3 2.10635 0.00002 0.00000 0.00050 0.00050 2.10685 A4 2.06529 0.00000 0.00000 0.00018 0.00018 2.06547 A5 2.10695 0.00000 0.00000 -0.00013 -0.00013 2.10682 A6 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09685 A7 2.12435 0.00000 0.00000 0.00086 0.00086 2.12521 A8 2.11056 0.00000 0.00000 0.00060 0.00060 2.11116 A9 1.74569 -0.00001 0.00000 -0.00169 -0.00169 1.74400 A10 1.97824 0.00000 0.00000 0.00046 0.00046 1.97870 A11 1.52875 0.00000 0.00000 -0.00354 -0.00354 1.52521 A12 1.78087 0.00000 0.00000 0.00035 0.00035 1.78122 A13 1.41518 0.00000 0.00000 0.00485 0.00485 1.42003 A14 2.12579 -0.00001 0.00000 -0.00059 -0.00060 2.12519 A15 2.11165 0.00000 0.00000 -0.00059 -0.00059 2.11107 A16 1.74299 -0.00001 0.00000 0.00126 0.00126 1.74426 A17 1.97906 -0.00001 0.00000 -0.00048 -0.00049 1.97857 A18 1.52289 0.00003 0.00000 0.00248 0.00248 1.52536 A19 1.78082 0.00003 0.00000 0.00058 0.00058 1.78140 A20 1.42382 -0.00003 0.00000 -0.00380 -0.00380 1.42003 A21 1.57596 -0.00001 0.00000 -0.00401 -0.00401 1.57196 A22 1.56479 0.00002 0.00000 -0.00090 -0.00090 1.56389 A23 1.91829 -0.00001 0.00000 -0.00046 -0.00046 1.91782 A24 1.99266 0.00000 0.00000 0.00063 0.00062 1.99328 A25 2.10487 0.00001 0.00000 0.00090 0.00089 2.10575 A26 2.10955 0.00000 0.00000 0.00066 0.00066 2.11021 A27 1.38324 -0.00002 0.00000 0.00231 0.00230 1.38555 A28 1.91753 0.00000 0.00000 0.00048 0.00047 1.91800 A29 1.56228 0.00003 0.00000 0.00174 0.00174 1.56402 A30 1.56977 0.00000 0.00000 0.00248 0.00248 1.57225 A31 2.11073 -0.00001 0.00000 -0.00064 -0.00064 2.11009 A32 2.10641 -0.00001 0.00000 -0.00072 -0.00073 2.10568 A33 1.99374 0.00000 0.00000 -0.00050 -0.00051 1.99322 A34 1.38863 -0.00004 0.00000 -0.00307 -0.00307 1.38556 D1 -0.00100 0.00001 0.00000 0.00112 0.00112 0.00012 D2 -2.96337 -0.00001 0.00000 0.00089 0.00089 -2.96248 D3 2.96033 0.00003 0.00000 0.00240 0.00240 2.96272 D4 -0.00205 0.00001 0.00000 0.00217 0.00217 0.00012 D5 -2.73751 0.00001 0.00000 -0.00214 -0.00214 -2.73965 D6 -0.01545 0.00002 0.00000 0.00348 0.00348 -0.01197 D7 1.91583 0.00002 0.00000 0.00297 0.00297 1.91880 D8 0.58757 -0.00001 0.00000 -0.00343 -0.00343 0.58414 D9 -2.97356 0.00000 0.00000 0.00219 0.00220 -2.97136 D10 -1.04228 0.00000 0.00000 0.00168 0.00168 -1.04060 D11 -0.58271 -0.00001 0.00000 -0.00181 -0.00181 -0.58453 D12 2.96850 0.00004 0.00000 0.00318 0.00318 2.97168 D13 1.03874 0.00002 0.00000 0.00182 0.00182 1.04056 D14 2.74133 -0.00003 0.00000 -0.00207 -0.00206 2.73927 D15 0.00936 0.00002 0.00000 0.00293 0.00293 0.01229 D16 -1.92040 -0.00001 0.00000 0.00157 0.00157 -1.91883 D17 -2.14767 0.00001 0.00000 0.00559 0.00559 -2.14208 D18 1.38435 0.00001 0.00000 0.00034 0.00034 1.38469 D19 -0.39717 0.00000 0.00000 0.00146 0.00146 -0.39571 D20 -1.23213 0.00000 0.00000 -0.00320 -0.00320 -1.23533 D21 3.05842 0.00000 0.00000 -0.00385 -0.00385 3.05457 D22 0.91300 0.00000 0.00000 -0.00408 -0.00408 0.90892 D23 2.92531 0.00000 0.00000 -0.00334 -0.00334 2.92197 D24 0.93268 0.00000 0.00000 -0.00398 -0.00398 0.92869 D25 -1.21274 -0.00001 0.00000 -0.00422 -0.00422 -1.21695 D26 0.94675 0.00000 0.00000 -0.00307 -0.00307 0.94368 D27 -1.04588 0.00000 0.00000 -0.00371 -0.00371 -1.04960 D28 3.09189 -0.00001 0.00000 -0.00395 -0.00395 3.08794 D29 0.87278 -0.00001 0.00000 -0.00142 -0.00143 0.87136 D30 2.13816 0.00001 0.00000 0.00425 0.00424 2.14240 D31 -1.38458 -0.00003 0.00000 -0.00042 -0.00042 -1.38501 D32 0.39439 0.00001 0.00000 0.00126 0.00125 0.39564 D33 -0.90469 0.00001 0.00000 -0.00388 -0.00389 -0.90857 D34 -3.05015 0.00001 0.00000 -0.00403 -0.00404 -3.05418 D35 1.23927 0.00000 0.00000 -0.00350 -0.00350 1.23578 D36 1.22132 0.00000 0.00000 -0.00399 -0.00399 1.21733 D37 -0.92414 0.00000 0.00000 -0.00414 -0.00414 -0.92828 D38 -2.91790 0.00000 0.00000 -0.00360 -0.00360 -2.92150 D39 -3.08371 0.00000 0.00000 -0.00394 -0.00394 -3.08765 D40 1.05401 0.00000 0.00000 -0.00409 -0.00409 1.04992 D41 -0.93975 0.00000 0.00000 -0.00355 -0.00355 -0.94330 D42 -0.86918 0.00003 0.00000 -0.00173 -0.00172 -0.87090 D43 -0.40020 0.00000 0.00000 0.00139 0.00139 -0.39881 D44 -1.97397 0.00001 0.00000 0.00619 0.00619 -1.96778 D45 1.57465 0.00000 0.00000 0.00042 0.00042 1.57508 D46 -0.00468 0.00002 0.00000 0.00447 0.00447 -0.00021 D47 1.77361 0.00005 0.00000 0.00669 0.00668 1.78029 D48 -1.79030 0.00001 0.00000 0.00138 0.00138 -1.78893 D49 1.78853 -0.00001 0.00000 -0.00047 -0.00047 1.78806 D50 -2.71637 0.00003 0.00000 0.00174 0.00174 -2.71463 D51 0.00290 -0.00001 0.00000 -0.00357 -0.00357 -0.00067 D52 -1.78609 0.00000 0.00000 0.00560 0.00560 -1.78048 D53 -0.00779 0.00003 0.00000 0.00781 0.00781 0.00002 D54 2.71148 -0.00001 0.00000 0.00250 0.00251 2.71398 D55 0.39746 0.00001 0.00000 0.00128 0.00128 0.39874 D56 -1.57517 -0.00001 0.00000 -0.00026 -0.00025 -1.57542 D57 1.96330 0.00003 0.00000 0.00478 0.00478 1.96808 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007823 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-1.540799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125970 -0.906891 -0.288234 2 1 0 -1.613215 -1.518139 -1.047409 3 6 0 -1.359538 0.484740 -0.297268 4 1 0 -2.018110 0.893795 -1.062986 5 6 0 -0.146344 -1.451846 0.516228 6 1 0 0.097000 -1.029490 1.486194 7 1 0 0.143845 -2.489159 0.414788 8 6 0 -0.613076 1.329758 0.498089 9 1 0 -0.247429 1.022371 1.472893 10 1 0 -0.677497 2.403623 0.383074 11 6 0 1.550674 -0.442281 -0.241252 12 1 0 1.486822 -1.018798 -1.156197 13 1 0 2.157641 -0.899446 0.530123 14 6 0 1.321850 0.920381 -0.249847 15 1 0 1.744693 1.560060 0.514669 16 1 0 1.075685 1.433191 -1.171818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411125 2.153738 0.000000 4 H 2.153747 2.445733 1.089664 0.000000 5 C 1.379784 2.145010 2.425692 3.391085 0.000000 6 H 2.158537 3.095603 2.755927 3.830279 1.085558 7 H 2.147147 2.483578 3.407530 4.278112 1.081905 8 C 2.425688 3.391070 1.379802 2.145027 2.820548 9 H 2.755986 3.830338 2.158542 3.095566 2.654652 10 H 3.407533 4.278091 2.147127 2.483528 3.894162 11 C 2.717074 3.437666 3.054806 3.898277 2.114915 12 H 2.755461 3.141879 3.331689 3.993901 2.377345 13 H 3.384061 4.134096 3.869250 4.815663 2.369322 14 C 3.054868 3.898344 2.716960 3.437621 2.893082 15 H 3.869264 4.815697 3.384051 4.134198 3.556346 16 H 3.332265 3.994497 2.755850 3.142349 3.558974 6 7 8 9 10 6 H 0.000000 7 H 1.811282 0.000000 8 C 2.654545 3.894098 0.000000 9 H 2.080611 3.688297 1.085554 0.000000 10 H 3.688222 4.961343 1.081926 1.811221 0.000000 11 C 2.332821 2.568904 2.892847 2.883864 3.667928 12 H 2.985625 2.536443 3.558363 3.753147 4.332043 13 H 2.275352 2.568242 3.556298 3.219714 4.355444 14 C 2.883764 3.668024 2.114459 2.332568 2.568654 15 H 3.219397 4.355326 2.369048 2.275049 2.568252 16 H 3.753352 4.332491 2.377226 2.985616 2.536350 11 12 13 14 15 11 C 0.000000 12 H 1.083316 0.000000 13 H 1.082788 1.818769 0.000000 14 C 1.381768 2.146882 2.149109 0.000000 15 H 2.149053 3.083634 2.493980 1.082806 0.000000 16 H 2.146850 2.486268 3.083574 1.083329 1.818765 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 1.260901 0.704570 -0.285012 2 1 0 1.847571 1.221382 -1.044026 3 6 0 1.259718 -0.706554 -0.285026 4 1 0 1.845602 -1.224350 -1.043970 5 6 0 0.380824 1.410023 0.509723 6 1 0 0.064823 1.040244 1.480209 7 1 0 0.267882 2.480485 0.400758 8 6 0 0.378338 -1.410523 0.509611 9 1 0 0.063128 -1.040367 1.480206 10 1 0 0.263872 -2.480856 0.400756 11 6 0 -1.455969 0.691991 -0.254140 12 1 0 -1.291633 1.243989 -1.171672 13 1 0 -1.982997 1.248677 0.510563 14 6 0 -1.457012 -0.689777 -0.253902 15 1 0 -1.984941 -1.245302 0.511050 16 1 0 -1.294111 -1.242278 -1.171403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991990 3.8660839 2.4555467 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 144.0463565940 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:\_Transition Structures\diels-alder-tsopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000457 -0.000011 0.011555 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860194045 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 0.000012814 0.000021388 0.000010108 2 1 -0.000001199 0.000000503 0.000001841 3 6 0.000021598 -0.000023111 0.000009112 4 1 0.000001986 -0.000000647 -0.000000841 5 6 0.000003782 0.000028074 -0.000019346 6 1 -0.000005613 -0.000006089 0.000000544 7 1 -0.000005906 -0.000006302 0.000004985 8 6 -0.000011383 -0.000010526 -0.000006606 9 1 -0.000002630 -0.000004708 0.000005008 10 1 0.000002937 0.000000640 -0.000003048 11 6 -0.000030860 -0.000007855 0.000009750 12 1 0.000010076 0.000000251 -0.000007278 13 1 0.000001794 0.000003869 0.000000171 14 6 0.000003687 0.000002791 0.000000157 15 1 0.000007352 -0.000000427 -0.000003195 16 1 -0.000008437 0.000002149 -0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030860 RMS 0.000010170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030797 RMS 0.000005062 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 --- -0.07032 0.00173 0.00595 0.00650 0.00877 Eigenvalues --- 0.01156 0.01208 0.01700 0.01786 0.02016 Eigenvalues --- 0.02181 0.02435 0.02492 0.02599 0.02818 Eigenvalues --- 0.03122 0.03747 0.03824 0.04059 0.04233 Eigenvalues --- 0.04383 0.04928 0.05568 0.05747 0.08332 Eigenvalues --- 0.10727 0.10936 0.12299 0.22334 0.22427 Eigenvalues --- 0.24378 0.24687 0.26436 0.26920 0.26963 Eigenvalues --- 0.27246 0.27385 0.27732 0.39516 0.58812 Eigenvalues --- 0.59259 0.67172 Eigenvectors required to have negative eigenvalues: R12 R8 D54 D50 D8 1 0.53589 0.53047 0.16476 -0.16187 -0.16164 D11 D5 D14 R2 D44 1 0.15962 -0.13556 0.13293 0.13211 0.12695 RFO step: Lambda0=2.502986839D-09 Lambda=-2.89775629D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010804 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66664 -0.00003 0.00000 -0.00004 -0.00004 2.66660 R3 2.60741 -0.00002 0.00000 -0.00004 -0.00004 2.60738 R4 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R5 2.60745 -0.00002 0.00000 -0.00006 -0.00006 2.60739 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05140 R7 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R8 3.99661 -0.00001 0.00000 -0.00027 -0.00027 3.99634 R9 4.29979 0.00000 0.00000 0.00013 0.00013 4.29992 R10 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R11 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R12 3.99575 -0.00001 0.00000 0.00046 0.00046 3.99621 R13 4.29922 0.00000 0.00000 0.00060 0.00060 4.29982 R14 2.04717 0.00001 0.00000 0.00002 0.00002 2.04720 R15 2.04617 0.00000 0.00000 0.00001 0.00001 2.04618 R16 2.61116 -0.00001 0.00000 -0.00002 -0.00002 2.61114 R17 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.09685 0.00000 0.00000 0.00001 0.00001 2.09685 A3 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A4 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A5 2.10682 0.00000 0.00000 0.00002 0.00002 2.10685 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A7 2.12521 0.00000 0.00000 0.00001 0.00001 2.12522 A8 2.11116 0.00000 0.00000 -0.00003 -0.00003 2.11113 A9 1.74400 0.00000 0.00000 -0.00004 -0.00004 1.74397 A10 1.97870 0.00000 0.00000 -0.00008 -0.00008 1.97861 A11 1.52521 0.00001 0.00000 0.00015 0.00015 1.52536 A12 1.78122 0.00000 0.00000 0.00014 0.00014 1.78137 A13 1.42003 0.00000 0.00000 -0.00012 -0.00012 1.41991 A14 2.12519 0.00000 0.00000 0.00002 0.00002 2.12521 A15 2.11107 0.00000 0.00000 0.00005 0.00005 2.11112 A16 1.74426 0.00000 0.00000 -0.00023 -0.00023 1.74402 A17 1.97857 0.00000 0.00000 0.00004 0.00004 1.97861 A18 1.52536 0.00000 0.00000 0.00004 0.00004 1.52540 A19 1.78140 0.00000 0.00000 -0.00008 -0.00008 1.78132 A20 1.42003 0.00000 0.00000 -0.00006 -0.00006 1.41996 A21 1.57196 0.00000 0.00000 0.00014 0.00014 1.57210 A22 1.56389 0.00000 0.00000 0.00007 0.00007 1.56396 A23 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A24 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99325 A25 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A26 2.11021 0.00000 0.00000 -0.00007 -0.00007 2.11014 A27 1.38555 0.00000 0.00000 -0.00004 -0.00004 1.38550 A28 1.91800 -0.00001 0.00000 -0.00010 -0.00010 1.91791 A29 1.56402 0.00000 0.00000 0.00000 0.00000 1.56402 A30 1.57225 0.00000 0.00000 -0.00018 -0.00018 1.57207 A31 2.11009 0.00000 0.00000 0.00003 0.00003 2.11012 A32 2.10568 0.00000 0.00000 0.00006 0.00006 2.10575 A33 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A34 1.38556 0.00000 0.00000 -0.00002 -0.00002 1.38554 D1 0.00012 0.00000 0.00000 -0.00015 -0.00015 -0.00004 D2 -2.96248 0.00000 0.00000 -0.00017 -0.00017 -2.96266 D3 2.96272 0.00000 0.00000 -0.00014 -0.00014 2.96258 D4 0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00004 D5 -2.73965 0.00000 0.00000 0.00009 0.00009 -2.73956 D6 -0.01197 0.00000 0.00000 -0.00021 -0.00021 -0.01218 D7 1.91880 0.00000 0.00000 -0.00007 -0.00007 1.91873 D8 0.58414 0.00000 0.00000 0.00008 0.00008 0.58422 D9 -2.97136 -0.00001 0.00000 -0.00022 -0.00022 -2.97158 D10 -1.04060 0.00000 0.00000 -0.00008 -0.00008 -1.04068 D11 -0.58453 0.00000 0.00000 0.00026 0.00026 -0.58427 D12 2.97168 0.00000 0.00000 -0.00008 -0.00008 2.97161 D13 1.04056 0.00001 0.00000 0.00016 0.00016 1.04072 D14 2.73927 0.00000 0.00000 0.00024 0.00024 2.73950 D15 0.01229 0.00000 0.00000 -0.00010 -0.00010 0.01219 D16 -1.91883 0.00000 0.00000 0.00014 0.00014 -1.91869 D17 -2.14208 0.00000 0.00000 -0.00003 -0.00003 -2.14211 D18 1.38469 0.00001 0.00000 0.00023 0.00023 1.38492 D19 -0.39571 0.00000 0.00000 0.00002 0.00002 -0.39569 D20 -1.23533 0.00000 0.00000 -0.00004 -0.00004 -1.23537 D21 3.05457 0.00000 0.00000 0.00000 0.00000 3.05457 D22 0.90892 0.00000 0.00000 0.00003 0.00003 0.90895 D23 2.92197 0.00000 0.00000 -0.00008 -0.00008 2.92190 D24 0.92869 0.00000 0.00000 -0.00004 -0.00004 0.92865 D25 -1.21695 0.00000 0.00000 -0.00001 -0.00001 -1.21697 D26 0.94368 0.00000 0.00000 -0.00003 -0.00003 0.94365 D27 -1.04960 0.00000 0.00000 0.00000 0.00000 -1.04959 D28 3.08794 0.00000 0.00000 0.00003 0.00003 3.08797 D29 0.87136 0.00000 0.00000 -0.00012 -0.00012 0.87124 D30 2.14240 0.00000 0.00000 -0.00027 -0.00027 2.14214 D31 -1.38501 0.00000 0.00000 0.00005 0.00005 -1.38496 D32 0.39564 0.00000 0.00000 -0.00002 -0.00002 0.39563 D33 -0.90857 0.00000 0.00000 -0.00013 -0.00013 -0.90870 D34 -3.05418 0.00000 0.00000 -0.00014 -0.00014 -3.05432 D35 1.23578 0.00000 0.00000 -0.00016 -0.00016 1.23561 D36 1.21733 0.00000 0.00000 -0.00012 -0.00012 1.21721 D37 -0.92828 0.00000 0.00000 -0.00013 -0.00013 -0.92841 D38 -2.92150 0.00000 0.00000 -0.00015 -0.00015 -2.92166 D39 -3.08765 0.00000 0.00000 -0.00007 -0.00007 -3.08772 D40 1.04992 0.00000 0.00000 -0.00008 -0.00008 1.04984 D41 -0.94330 0.00000 0.00000 -0.00010 -0.00010 -0.94341 D42 -0.87090 0.00000 0.00000 -0.00011 -0.00011 -0.87100 D43 -0.39881 0.00000 0.00000 0.00002 0.00002 -0.39879 D44 -1.96778 0.00000 0.00000 -0.00017 -0.00017 -1.96795 D45 1.57508 0.00000 0.00000 0.00013 0.00013 1.57521 D46 -0.00021 0.00000 0.00000 0.00006 0.00006 -0.00015 D47 1.78029 0.00000 0.00000 0.00001 0.00001 1.78030 D48 -1.78893 0.00000 0.00000 0.00032 0.00032 -1.78861 D49 1.78806 0.00000 0.00000 0.00028 0.00028 1.78834 D50 -2.71463 0.00000 0.00000 0.00023 0.00023 -2.71440 D51 -0.00067 0.00001 0.00000 0.00054 0.00054 -0.00012 D52 -1.78048 0.00000 0.00000 -0.00004 -0.00004 -1.78052 D53 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D54 2.71398 0.00000 0.00000 0.00022 0.00022 2.71420 D55 0.39874 0.00000 0.00000 -0.00001 -0.00001 0.39872 D56 -1.57542 0.00000 0.00000 0.00009 0.00009 -1.57533 D57 1.96808 0.00000 0.00000 -0.00021 -0.00021 1.96787 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.323727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1149 -DE/DX = 0.0 ! ! R9 R(6,13) 2.2754 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1145 -DE/DX = 0.0 ! ! R13 R(9,15) 2.275 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1404 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7138 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3427 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.7121 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.1409 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.7653 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.9604 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.9239 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3711 -DE/DX = 0.0 ! ! A11 A(6,5,11) 87.3881 -DE/DX = 0.0 ! ! A12 A(7,5,11) 102.0566 -DE/DX = 0.0 ! ! A13 A(5,6,13) 81.3617 -DE/DX = 0.0 ! ! A14 A(3,8,9) 121.7645 -DE/DX = 0.0 ! ! A15 A(3,8,10) 120.9551 -DE/DX = 0.0 ! ! A16 A(3,8,14) 99.9385 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3638 -DE/DX = 0.0 ! ! A18 A(9,8,14) 87.3969 -DE/DX = 0.0 ! ! A19 A(10,8,14) 102.0667 -DE/DX = 0.0 ! ! A20 A(8,9,15) 81.3615 -DE/DX = 0.0 ! ! A21 A(5,11,12) 90.0666 -DE/DX = 0.0 ! ! A22 A(5,11,13) 89.6046 -DE/DX = 0.0 ! ! A23 A(5,11,14) 109.8831 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2064 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.6508 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.9062 -DE/DX = 0.0 ! ! A27 A(6,13,11) 79.3859 -DE/DX = 0.0 ! ! A28 A(8,14,11) 109.8935 -DE/DX = 0.0 ! ! A29 A(8,14,15) 89.6119 -DE/DX = 0.0 ! ! A30 A(8,14,16) 90.0833 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.8993 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.6467 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2033 -DE/DX = 0.0 ! ! A34 A(9,15,14) 79.3865 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0067 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.7378 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.7514 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.007 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -156.9703 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -0.6857 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 109.9389 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 33.4689 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -170.2465 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -59.6219 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) -33.4909 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) 170.2648 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 59.6196 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) 156.9485 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 0.7041 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -109.9411 -DE/DX = 0.0 ! ! D17 D(1,5,6,13) -122.7319 -DE/DX = 0.0 ! ! D18 D(7,5,6,13) 79.3367 -DE/DX = 0.0 ! ! D19 D(11,5,6,13) -22.6726 -DE/DX = 0.0 ! ! D20 D(1,5,11,12) -70.7795 -DE/DX = 0.0 ! ! D21 D(1,5,11,13) 175.014 -DE/DX = 0.0 ! ! D22 D(1,5,11,14) 52.0774 -DE/DX = 0.0 ! ! D23 D(6,5,11,12) 167.4168 -DE/DX = 0.0 ! ! D24 D(6,5,11,13) 53.2102 -DE/DX = 0.0 ! ! D25 D(6,5,11,14) -69.7264 -DE/DX = 0.0 ! ! D26 D(7,5,11,12) 54.069 -DE/DX = 0.0 ! ! D27 D(7,5,11,13) -60.1375 -DE/DX = 0.0 ! ! D28 D(7,5,11,14) 176.9259 -DE/DX = 0.0 ! ! D29 D(5,6,13,11) 49.9252 -DE/DX = 0.0 ! ! D30 D(3,8,9,15) 122.7507 -DE/DX = 0.0 ! ! D31 D(10,8,9,15) -79.355 -DE/DX = 0.0 ! ! D32 D(14,8,9,15) 22.6688 -DE/DX = 0.0 ! ! D33 D(3,8,14,11) -52.0573 -DE/DX = 0.0 ! ! D34 D(3,8,14,15) -174.9919 -DE/DX = 0.0 ! ! D35 D(3,8,14,16) 70.8047 -DE/DX = 0.0 ! ! D36 D(9,8,14,11) 69.7481 -DE/DX = 0.0 ! ! D37 D(9,8,14,15) -53.1865 -DE/DX = 0.0 ! ! D38 D(9,8,14,16) -167.3899 -DE/DX = 0.0 ! ! D39 D(10,8,14,11) -176.9094 -DE/DX = 0.0 ! ! D40 D(10,8,14,15) 60.156 -DE/DX = 0.0 ! ! D41 D(10,8,14,16) -54.0473 -DE/DX = 0.0 ! ! D42 D(8,9,15,14) -49.8989 -DE/DX = 0.0 ! ! D43 D(5,11,13,6) -22.8502 -DE/DX = 0.0 ! ! D44 D(12,11,13,6) -112.7455 -DE/DX = 0.0 ! ! D45 D(14,11,13,6) 90.2452 -DE/DX = 0.0 ! ! D46 D(5,11,14,8) -0.0119 -DE/DX = 0.0 ! ! D47 D(5,11,14,15) 102.0033 -DE/DX = 0.0 ! ! D48 D(5,11,14,16) -102.4981 -DE/DX = 0.0 ! ! D49 D(12,11,14,8) 102.448 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) -155.5368 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) -0.0381 -DE/DX = 0.0 ! ! D52 D(13,11,14,8) -102.0141 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0011 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) 155.4997 -DE/DX = 0.0 ! ! D55 D(8,14,15,9) 22.846 -DE/DX = 0.0 ! ! D56 D(11,14,15,9) -90.2648 -DE/DX = 0.0 ! ! D57 D(16,14,15,9) 112.7629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125970 -0.906891 -0.288234 2 1 0 -1.613215 -1.518139 -1.047409 3 6 0 -1.359538 0.484740 -0.297268 4 1 0 -2.018110 0.893795 -1.062986 5 6 0 -0.146344 -1.451846 0.516228 6 1 0 0.097000 -1.029490 1.486194 7 1 0 0.143845 -2.489159 0.414788 8 6 0 -0.613076 1.329758 0.498089 9 1 0 -0.247429 1.022371 1.472893 10 1 0 -0.677497 2.403623 0.383074 11 6 0 1.550674 -0.442281 -0.241252 12 1 0 1.486822 -1.018798 -1.156197 13 1 0 2.157641 -0.899446 0.530123 14 6 0 1.321850 0.920381 -0.249847 15 1 0 1.744693 1.560060 0.514669 16 1 0 1.075685 1.433191 -1.171818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411125 2.153738 0.000000 4 H 2.153747 2.445733 1.089664 0.000000 5 C 1.379784 2.145010 2.425692 3.391085 0.000000 6 H 2.158537 3.095603 2.755927 3.830279 1.085558 7 H 2.147147 2.483578 3.407530 4.278112 1.081905 8 C 2.425688 3.391070 1.379802 2.145027 2.820548 9 H 2.755986 3.830338 2.158542 3.095566 2.654652 10 H 3.407533 4.278091 2.147127 2.483528 3.894162 11 C 2.717074 3.437666 3.054806 3.898277 2.114915 12 H 2.755461 3.141879 3.331689 3.993901 2.377345 13 H 3.384061 4.134096 3.869250 4.815663 2.369322 14 C 3.054868 3.898344 2.716960 3.437621 2.893082 15 H 3.869264 4.815697 3.384051 4.134198 3.556346 16 H 3.332265 3.994497 2.755850 3.142349 3.558974 6 7 8 9 10 6 H 0.000000 7 H 1.811282 0.000000 8 C 2.654545 3.894098 0.000000 9 H 2.080611 3.688297 1.085554 0.000000 10 H 3.688222 4.961343 1.081926 1.811221 0.000000 11 C 2.332821 2.568904 2.892847 2.883864 3.667928 12 H 2.985625 2.536443 3.558363 3.753147 4.332043 13 H 2.275352 2.568242 3.556298 3.219714 4.355444 14 C 2.883764 3.668024 2.114459 2.332568 2.568654 15 H 3.219397 4.355326 2.369048 2.275049 2.568252 16 H 3.753352 4.332491 2.377226 2.985616 2.536350 11 12 13 14 15 11 C 0.000000 12 H 1.083316 0.000000 13 H 1.082788 1.818769 0.000000 14 C 1.381768 2.146882 2.149109 0.000000 15 H 2.149053 3.083634 2.493980 1.082806 0.000000 16 H 2.146850 2.486268 3.083574 1.083329 1.818765 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 1.260901 0.704570 -0.285012 2 1 0 1.847571 1.221382 -1.044026 3 6 0 1.259718 -0.706554 -0.285026 4 1 0 1.845602 -1.224350 -1.043970 5 6 0 0.380824 1.410023 0.509723 6 1 0 0.064823 1.040244 1.480209 7 1 0 0.267882 2.480485 0.400758 8 6 0 0.378338 -1.410523 0.509611 9 1 0 0.063128 -1.040367 1.480206 10 1 0 0.263872 -2.480856 0.400756 11 6 0 -1.455969 0.691991 -0.254140 12 1 0 -1.291633 1.243989 -1.171672 13 1 0 -1.982997 1.248677 0.510563 14 6 0 -1.457012 -0.689777 -0.253902 15 1 0 -1.984941 -1.245302 0.511050 16 1 0 -1.294111 -1.242278 -1.171403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991990 3.8660839 2.4555467 ********************************************************************** 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 -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 1 1 C 1S 0.42074 -0.30416 -0.28775 -0.26957 -0.18328 2 1PX -0.08924 -0.01575 0.08295 -0.14974 -0.01617 3 1PY -0.06843 0.06939 -0.20473 0.20410 -0.12110 4 1PZ 0.05898 -0.01164 -0.06468 0.17737 -0.00866 5 2 H 1S 0.13871 -0.12369 -0.13515 -0.18303 -0.11917 6 3 C 1S 0.42075 -0.30397 0.28790 -0.26966 0.18317 7 1PX -0.08914 -0.01593 -0.08328 -0.15008 0.01587 8 1PY 0.06857 -0.06950 -0.20456 -0.20379 -0.12122 9 1PZ 0.05898 -0.01159 0.06468 0.17734 0.00875 10 4 H 1S 0.13871 -0.12361 0.13521 -0.18308 0.11909 11 5 C 1S 0.34933 -0.08951 -0.47055 0.36872 -0.04127 12 1PX 0.04138 -0.11781 -0.05599 -0.05840 -0.16477 13 1PY -0.09848 0.03993 -0.01108 0.08499 0.02323 14 1PZ -0.05784 0.03550 0.05756 0.12099 0.05071 15 6 H 1S 0.16152 -0.00782 -0.17524 0.23629 0.03402 16 7 H 1S 0.12144 -0.01637 -0.22680 0.21654 0.00740 17 8 C 1S 0.34939 -0.08915 0.47061 0.36864 0.04141 18 1PX 0.04154 -0.11789 0.05606 -0.05857 0.16484 19 1PY 0.09841 -0.03972 -0.01118 -0.08491 0.02293 20 1PZ -0.05782 0.03545 -0.05754 0.12103 -0.05066 21 9 H 1S 0.16155 -0.00768 0.17526 0.23628 -0.03393 22 10 H 1S 0.12147 -0.01622 0.22682 0.21650 -0.00730 23 11 C 1S 0.27706 0.50610 -0.11956 -0.12812 0.40899 24 1PX 0.04587 -0.04495 -0.03286 0.05745 -0.03668 25 1PY -0.06291 -0.14400 -0.08509 0.08307 0.27847 26 1PZ 0.01257 -0.00508 -0.01091 0.06218 -0.00322 27 12 H 1S 0.11894 0.19658 -0.08216 -0.05947 0.27195 28 13 H 1S 0.11321 0.21064 -0.07942 -0.01910 0.28971 29 14 C 1S 0.27710 0.50620 0.11917 -0.12795 -0.40899 30 1PX 0.04598 -0.04474 0.03279 0.05734 0.03721 31 1PY 0.06282 0.14401 -0.08527 -0.08326 0.27838 32 1PZ 0.01256 -0.00512 0.01095 0.06222 0.00316 33 15 H 1S 0.11324 0.21071 0.07926 -0.01899 -0.28969 34 16 H 1S 0.11894 0.19666 0.08200 -0.05938 -0.27194 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S -0.28059 -0.00136 0.02503 -0.01988 0.01980 2 1PX -0.07061 -0.13049 0.20762 0.18622 -0.14045 3 1PY -0.16658 -0.29712 -0.03816 -0.28628 -0.05513 4 1PZ 0.11740 0.23163 -0.13232 -0.16006 0.07097 5 2 H 1S -0.25961 -0.24391 0.13830 0.04718 -0.10233 6 3 C 1S 0.28061 -0.00137 0.02507 -0.01989 0.01977 7 1PX 0.07034 -0.13001 0.20773 0.18674 -0.14023 8 1PY -0.16668 0.29733 0.03780 0.28597 0.05535 9 1PZ -0.11740 0.23162 -0.13232 -0.16005 0.07076 10 4 H 1S 0.25962 -0.24390 0.13835 0.04719 -0.10218 11 5 C 1S 0.23981 -0.06010 -0.00922 -0.00422 -0.02875 12 1PX -0.14983 -0.01578 -0.08306 -0.24090 0.00983 13 1PY 0.11929 -0.34621 0.09883 0.04832 -0.04926 14 1PZ 0.25299 0.15538 0.15877 0.30677 -0.14787 15 6 H 1S 0.24392 0.14807 0.10460 0.23684 -0.10526 16 7 H 1S 0.18741 -0.26314 0.05774 0.03523 -0.03403 17 8 C 1S -0.23979 -0.06009 -0.00925 -0.00424 -0.02881 18 1PX 0.14999 -0.01522 -0.08320 -0.24098 0.00981 19 1PY 0.11905 0.34622 -0.09867 -0.04798 0.04884 20 1PZ -0.25300 0.15538 0.15882 0.30674 -0.14801 21 9 H 1S -0.24392 0.14806 0.10463 0.23681 -0.10545 22 10 H 1S -0.18740 -0.26313 0.05770 0.03525 -0.03375 23 11 C 1S -0.14381 -0.01035 -0.00304 -0.02075 -0.02207 24 1PX 0.03174 0.00551 -0.20018 0.11001 -0.11530 25 1PY -0.09374 -0.09570 0.04491 0.19082 0.56143 26 1PZ 0.04972 0.13631 0.42615 -0.22207 0.02992 27 12 H 1S -0.12476 -0.11914 -0.24207 0.19880 0.16997 28 13 H 1S -0.07769 0.02117 0.28216 -0.07451 0.25526 29 14 C 1S 0.14383 -0.01034 -0.00306 -0.02077 -0.02207 30 1PX -0.03196 0.00568 -0.20019 0.10965 -0.11618 31 1PY -0.09361 0.09574 -0.04445 -0.19106 -0.56124 32 1PZ -0.04973 0.13632 0.42620 -0.22195 0.02998 33 15 H 1S 0.07765 0.02121 0.28216 -0.07449 0.25518 34 16 H 1S 0.12476 -0.11917 -0.24208 0.19874 0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 1 1 C 1S -0.06368 0.02306 -0.06556 -0.04694 -0.02033 2 1PX 0.14262 0.28480 -0.25116 -0.04189 -0.14733 3 1PY 0.00383 0.18466 -0.02506 0.38708 0.00572 4 1PZ -0.20136 0.27607 0.20674 -0.19860 0.13727 5 2 H 1S 0.12685 0.05457 -0.27257 0.22264 -0.16175 6 3 C 1S 0.06368 0.02310 0.06556 -0.04699 0.02023 7 1PX -0.14294 0.28436 0.25127 -0.04288 0.14707 8 1PY 0.00427 -0.18514 -0.02575 -0.38701 0.00504 9 1PZ 0.20123 0.27628 -0.20660 -0.19835 -0.13781 10 4 H 1S -0.12698 0.05445 0.27267 0.22229 0.16207 11 5 C 1S -0.05074 -0.00702 0.05267 -0.00576 0.01052 12 1PX -0.08719 0.31277 0.11395 -0.07461 0.10585 13 1PY 0.48475 -0.04649 0.01117 -0.32987 0.05654 14 1PZ -0.11780 0.22625 -0.29465 0.03758 -0.23679 15 6 H 1S -0.18678 0.09121 -0.20042 0.15866 -0.18439 16 7 H 1S 0.34736 -0.08490 0.05369 -0.26972 0.06237 17 8 C 1S 0.05072 -0.00702 -0.05272 -0.00571 -0.01050 18 1PX 0.08778 0.31298 -0.11376 -0.07396 -0.10616 19 1PY 0.48462 0.04629 0.01150 0.32994 0.05724 20 1PZ 0.11755 0.22641 0.29472 0.03701 0.23673 21 9 H 1S 0.18663 0.09140 0.20046 0.15825 0.18464 22 10 H 1S -0.34735 -0.08510 -0.05384 -0.26963 -0.06276 23 11 C 1S -0.02238 0.01005 0.00110 -0.00359 0.00033 24 1PX 0.00034 -0.30322 0.11917 0.16865 -0.15831 25 1PY -0.00329 0.03441 0.00176 0.10854 0.00119 26 1PZ -0.04544 -0.18935 -0.26986 0.04904 0.37583 27 12 H 1S 0.02455 0.09152 0.19985 0.03151 -0.27943 28 13 H 1S -0.03489 0.02513 -0.20543 0.00866 0.28235 29 14 C 1S 0.02234 0.01002 -0.00109 -0.00356 -0.00035 30 1PX -0.00022 -0.30323 -0.11912 0.16834 0.15872 31 1PY -0.00377 -0.03399 0.00192 -0.10879 0.00075 32 1PZ 0.04554 -0.18970 0.26981 0.04957 -0.37572 33 15 H 1S 0.03508 0.02489 0.20545 0.00901 -0.28243 34 16 H 1S -0.02443 0.09188 -0.19974 0.03111 0.27941 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.00040 0.00638 -0.00423 -0.01678 0.05368 2 1PX 0.21094 0.33913 -0.22833 -0.34405 0.30364 3 1PY 0.03535 0.02110 -0.04714 -0.00909 0.00261 4 1PZ 0.25792 0.29342 -0.20856 -0.29294 0.29851 5 2 H 1S -0.05384 -0.00597 -0.03358 0.01092 -0.00102 6 3 C 1S 0.00057 0.00637 -0.00426 0.01677 -0.05369 7 1PX -0.20209 0.34435 -0.22937 0.34317 -0.30363 8 1PY 0.03520 -0.02258 0.04756 -0.00950 0.00314 9 1PZ -0.25032 0.29995 -0.20953 0.29222 -0.29861 10 4 H 1S 0.05364 -0.00734 -0.03354 -0.01104 0.00098 11 5 C 1S -0.05805 -0.04373 -0.08129 0.01806 0.04920 12 1PX 0.46857 0.02933 0.47991 0.03112 -0.34790 13 1PY 0.16023 0.03620 0.14438 -0.00617 -0.09794 14 1PZ 0.26392 -0.04586 0.28368 0.02207 -0.17990 15 6 H 1S -0.00787 -0.09695 0.01187 0.07276 -0.01732 16 7 H 1S 0.04144 0.00821 0.00706 0.00185 0.02131 17 8 C 1S 0.05700 -0.04520 -0.08131 -0.01837 -0.04931 18 1PX -0.46729 0.04109 0.47964 -0.02931 0.34799 19 1PY 0.15994 -0.04030 -0.14507 -0.00668 -0.09854 20 1PZ -0.26493 -0.03921 0.28367 -0.02098 0.17998 21 9 H 1S 0.00536 -0.09717 0.01216 -0.07277 0.01733 22 10 H 1S -0.04121 0.00924 0.00711 -0.00185 -0.02128 23 11 C 1S 0.02652 0.07474 0.04547 -0.06998 -0.05843 24 1PX -0.21195 0.48010 0.21517 -0.48680 -0.34845 25 1PY 0.02412 0.09934 0.04213 -0.06982 -0.05603 26 1PZ -0.10663 0.18722 0.09129 -0.19687 -0.14648 27 12 H 1S 0.07593 0.02251 0.04267 0.03131 0.00193 28 13 H 1S 0.05231 0.00947 0.04847 0.04314 -0.00076 29 14 C 1S -0.02459 0.07548 0.04526 0.07024 0.05854 30 1PX 0.22401 0.47441 0.21313 0.48748 0.34856 31 1PY 0.02127 -0.10063 -0.04218 -0.07074 -0.05661 32 1PZ 0.11125 0.18428 0.09042 0.19708 0.14644 33 15 H 1S -0.05206 0.01071 0.04863 -0.04295 0.00083 34 16 H 1S -0.07540 0.02447 0.04283 -0.03124 -0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.14345 0.07215 0.00634 0.02406 0.24194 2 1PX -0.05661 -0.29665 -0.00666 -0.00115 -0.07213 3 1PY 0.56927 0.06266 -0.03695 0.01745 0.15089 4 1PZ 0.04732 0.29520 -0.00630 0.00462 0.06966 5 2 H 1S -0.11080 0.31069 0.01444 -0.02084 -0.16617 6 3 C 1S 0.14337 0.07224 -0.00619 0.02412 0.24206 7 1PX 0.05772 -0.29682 0.00659 -0.00119 -0.07236 8 1PY 0.56922 -0.06194 -0.03709 -0.01702 -0.15054 9 1PZ -0.04744 0.29512 0.00636 0.00454 0.06963 10 4 H 1S 0.11070 0.31071 -0.01456 -0.02071 -0.16619 11 5 C 1S -0.03953 -0.14405 0.02908 -0.01883 -0.14538 12 1PX -0.12983 -0.22022 0.00102 -0.00917 -0.10904 13 1PY 0.22593 0.08956 0.00204 0.03996 0.40397 14 1PZ 0.02694 0.31185 0.00545 -0.01829 -0.07991 15 6 H 1S 0.07520 -0.20581 -0.01939 0.03869 0.28602 16 7 H 1S -0.24686 0.04547 -0.02660 -0.02808 -0.29813 17 8 C 1S 0.03959 -0.14406 -0.02930 -0.01852 -0.14538 18 1PX 0.13030 -0.22032 -0.00109 -0.00921 -0.10966 19 1PY 0.22586 -0.08911 0.00183 -0.03999 -0.40392 20 1PZ -0.02707 0.31188 -0.00563 -0.01834 -0.08006 21 9 H 1S -0.07515 -0.20585 0.01973 0.03859 0.28619 22 10 H 1S 0.24693 0.04560 0.02654 -0.02839 -0.29825 23 11 C 1S -0.01088 0.00309 -0.20538 -0.02388 -0.01622 24 1PX -0.00023 0.01143 -0.06674 0.17254 -0.00055 25 1PY 0.02359 0.00184 0.62739 -0.02474 -0.01607 26 1PZ -0.00050 -0.00454 -0.02819 -0.39906 0.04770 27 12 H 1S -0.00328 -0.00747 -0.16847 -0.36480 0.06329 28 13 H 1S -0.00907 0.00538 -0.16326 0.41320 -0.02804 29 14 C 1S 0.01087 0.00310 0.20502 -0.02601 -0.01620 30 1PX 0.00026 0.01143 0.06954 0.17177 -0.00043 31 1PY 0.02359 -0.00189 0.62758 0.01790 0.01634 32 1PZ 0.00049 -0.00453 0.02387 -0.39956 0.04771 33 15 H 1S 0.00908 0.00536 0.16760 0.41165 -0.02792 34 16 H 1S 0.00330 -0.00747 0.16480 -0.36661 0.06340 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 -0.35234 -0.34024 -0.00626 -0.07379 0.15165 2 1PX 0.24862 -0.13164 0.05830 -0.04255 -0.07880 3 1PY -0.03129 0.05537 -0.03315 -0.00460 -0.28412 4 1PZ -0.17388 0.15567 -0.08053 0.07037 0.10152 5 2 H 1S 0.04829 0.39983 -0.05184 0.11420 0.10991 6 3 C 1S 0.35242 0.34004 -0.00623 0.07389 -0.15096 7 1PX -0.24866 0.13177 0.05830 0.04255 0.07849 8 1PY -0.03093 0.05530 0.03317 -0.00476 -0.28478 9 1PZ 0.17382 -0.15565 -0.08048 -0.07038 -0.10178 10 4 H 1S -0.04841 -0.39964 -0.05174 -0.11432 -0.11080 11 5 C 1S 0.21338 0.16686 0.39960 -0.00841 0.18660 12 1PX 0.23197 -0.01950 -0.04582 -0.01076 -0.05074 13 1PY -0.03899 -0.11589 0.14267 -0.01546 0.36973 14 1PZ -0.34135 0.15129 0.14474 -0.01116 -0.00761 15 6 H 1S 0.20135 -0.31428 -0.32114 -0.00303 -0.02486 16 7 H 1S -0.14849 0.00150 -0.38437 0.00029 -0.43420 17 8 C 1S -0.21342 -0.16669 0.39968 0.00827 -0.18668 18 1PX -0.23208 0.01935 -0.04597 0.01073 0.05099 19 1PY -0.03864 -0.11583 -0.14273 -0.01547 0.36975 20 1PZ 0.34131 -0.15135 0.14485 0.01117 0.00805 21 9 H 1S -0.20128 0.31418 -0.32123 0.00312 0.02452 22 10 H 1S 0.14849 -0.00154 -0.38450 -0.00019 0.43434 23 11 C 1S 0.00715 0.08903 0.09917 -0.47069 0.02678 24 1PX -0.01920 -0.03853 -0.02242 0.13198 0.00496 25 1PY -0.00761 -0.02372 0.06806 0.03095 -0.04021 26 1PZ -0.00279 0.01456 -0.01958 -0.06244 -0.02918 27 12 H 1S -0.00445 -0.03597 -0.10355 0.25287 -0.01890 28 13 H 1S -0.00311 -0.07174 -0.07825 0.40773 0.02327 29 14 C 1S -0.00714 -0.08901 0.09931 0.47080 -0.02664 30 1PX 0.01922 0.03849 -0.02259 -0.13203 -0.00503 31 1PY -0.00765 -0.02380 -0.06782 0.03111 -0.04030 32 1PZ 0.00273 -0.01451 -0.01959 0.06236 0.02915 33 15 H 1S 0.00315 0.07168 -0.07824 -0.40781 -0.02337 34 16 H 1S 0.00439 0.03600 -0.10358 -0.25305 0.01875 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29800 -0.01249 0.01771 -0.06277 2 1PX -0.06834 0.01070 0.03842 -0.19805 3 1PY -0.24367 0.02382 0.01472 -0.05189 4 1PZ 0.12829 -0.01428 -0.02849 0.26127 5 2 H 1S 0.39644 -0.01141 -0.05122 0.28377 6 3 C 1S -0.29835 0.01277 0.01752 0.06280 7 1PX -0.06786 -0.00994 0.03866 0.19796 8 1PY 0.24319 0.02360 -0.01526 -0.05224 9 1PZ 0.12814 0.01374 -0.02884 -0.26125 10 4 H 1S 0.39633 0.01050 -0.05154 -0.28378 11 5 C 1S 0.09258 0.00214 0.10169 -0.31169 12 1PX 0.12670 0.00420 -0.04628 0.02360 13 1PY 0.14354 -0.02448 -0.01100 0.08962 14 1PZ -0.22877 0.01095 0.05683 -0.17360 15 6 H 1S 0.17205 -0.01717 -0.12821 0.38440 16 7 H 1S -0.19966 0.02378 -0.06189 0.10420 17 8 C 1S 0.09223 -0.00020 0.10179 0.31163 18 1PX 0.12655 -0.00509 -0.04618 -0.02339 19 1PY -0.14297 -0.02429 0.01156 0.08958 20 1PZ -0.22863 -0.00993 0.05709 0.17361 21 9 H 1S 0.17195 0.01478 -0.12862 -0.38432 22 10 H 1S -0.19876 -0.02498 -0.06144 -0.10420 23 11 C 1S -0.04519 0.10431 -0.36024 0.06483 24 1PX 0.00376 0.16452 0.05047 0.01038 25 1PY -0.03328 -0.00803 -0.27296 0.01622 26 1PZ 0.00747 -0.45074 0.05173 0.00109 27 12 H 1S 0.04574 -0.42292 0.37825 -0.05677 28 13 H 1S 0.04095 0.27414 0.32894 -0.05598 29 14 C 1S -0.04506 -0.11101 -0.35811 -0.06475 30 1PX 0.00380 -0.16338 0.05404 -0.01036 31 1PY 0.03320 -0.00253 0.27286 0.01617 32 1PZ 0.00749 0.45155 0.04329 -0.00113 33 15 H 1S 0.04079 -0.26784 0.33380 0.05592 34 16 H 1S 0.04562 0.42977 0.37019 0.05666 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.05280 1.00960 3 1PY 0.02894 0.02691 0.99303 4 1PZ -0.03461 -0.00526 -0.02304 1.05067 5 2 H 1S 0.56720 0.42588 0.37971 -0.56408 0.86250 6 3 C 1S 0.28490 0.01618 -0.48758 0.03089 -0.01954 7 1PX 0.01699 0.36976 -0.01444 0.24247 -0.00768 8 1PY 0.48755 0.01273 -0.64804 0.01632 -0.01994 9 1PZ 0.03089 0.24249 -0.01673 0.31157 -0.01001 10 4 H 1S -0.01954 -0.00764 0.01996 -0.01001 -0.01510 11 5 C 1S 0.29853 -0.36388 0.23914 0.25176 -0.01270 12 1PX 0.33381 0.19683 0.30641 0.62753 -0.01419 13 1PY -0.25639 0.34396 -0.06705 -0.12818 0.00703 14 1PZ -0.27033 0.51646 -0.18117 0.07694 0.02011 15 6 H 1S 0.00167 0.02992 -0.00610 0.00068 0.07758 16 7 H 1S -0.01343 0.01602 -0.00253 -0.00267 -0.01991 17 8 C 1S -0.00276 -0.00708 0.00749 -0.01580 0.03981 18 1PX -0.00242 0.00221 0.02567 -0.02079 0.05915 19 1PY -0.01311 -0.01875 0.01552 -0.00112 0.02663 20 1PZ -0.00890 -0.01477 -0.00067 -0.01489 -0.02000 21 9 H 1S -0.01652 -0.03882 0.01711 -0.03441 0.00759 22 10 H 1S 0.04892 0.00303 -0.06705 0.00971 -0.01274 23 11 C 1S -0.00181 0.02101 0.00427 0.02366 0.00421 24 1PX -0.00221 -0.00766 0.00050 -0.01320 0.02531 25 1PY -0.00068 0.02389 0.00597 0.02097 0.00141 26 1PZ 0.00571 0.00273 0.00784 0.00324 0.00861 27 12 H 1S 0.00072 0.02821 0.00426 0.02076 0.00670 28 13 H 1S 0.00801 0.03161 0.00792 0.03352 0.00015 29 14 C 1S -0.00625 0.03935 0.00576 0.02950 0.00346 30 1PX -0.01330 0.21610 0.02302 0.17250 0.00329 31 1PY 0.00013 -0.02948 -0.00577 -0.02475 -0.00007 32 1PZ -0.00548 0.08622 0.01101 0.06737 0.00160 33 15 H 1S 0.00203 -0.00865 -0.00211 -0.00719 0.00247 34 16 H 1S 0.00161 -0.00248 0.00099 -0.00104 0.00308 6 7 8 9 10 6 3 C 1S 1.10057 7 1PX 0.05276 1.00951 8 1PY -0.02904 -0.02695 0.99313 9 1PZ -0.03460 -0.00521 0.02303 1.05072 10 4 H 1S 0.56721 0.42528 -0.38042 -0.56405 0.86250 11 5 C 1S -0.00277 -0.00709 -0.00748 -0.01581 0.03982 12 1PX -0.00241 0.00221 -0.02565 -0.02079 0.05909 13 1PY 0.01311 0.01877 0.01553 0.00116 -0.02672 14 1PZ -0.00891 -0.01477 0.00071 -0.01490 -0.02000 15 6 H 1S -0.01653 -0.03883 -0.01705 -0.03441 0.00759 16 7 H 1S 0.04892 0.00315 0.06704 0.00972 -0.01274 17 8 C 1S 0.29852 -0.36437 -0.23851 0.25165 -0.01270 18 1PX 0.33427 0.19559 -0.30688 0.62775 -0.01420 19 1PY 0.25583 -0.34437 -0.06597 0.12714 -0.00701 20 1PZ -0.27030 0.51669 0.18027 0.07699 0.02011 21 9 H 1S 0.00167 0.02995 0.00604 0.00070 0.07757 22 10 H 1S -0.01343 0.01604 0.00250 -0.00265 -0.01991 23 11 C 1S -0.00625 0.03931 -0.00582 0.02948 0.00346 24 1PX -0.01330 0.21622 -0.02342 0.17267 0.00330 25 1PY -0.00011 0.02915 -0.00579 0.02451 0.00006 26 1PZ -0.00548 0.08630 -0.01117 0.06746 0.00161 27 12 H 1S 0.00161 -0.00247 -0.00098 -0.00103 0.00308 28 13 H 1S 0.00203 -0.00864 0.00212 -0.00719 0.00247 29 14 C 1S -0.00181 0.02102 -0.00431 0.02368 0.00422 30 1PX -0.00222 -0.00769 -0.00047 -0.01324 0.02531 31 1PY 0.00068 -0.02387 0.00601 -0.02095 -0.00144 32 1PZ 0.00571 0.00271 -0.00784 0.00324 0.00860 33 15 H 1S 0.00802 0.03159 -0.00798 0.03354 0.00014 34 16 H 1S 0.00071 0.02826 -0.00432 0.02082 0.00669 11 12 13 14 15 11 5 C 1S 1.12398 12 1PX -0.03115 0.98521 13 1PY 0.03052 0.00302 1.08812 14 1PZ 0.03545 -0.02441 -0.04790 1.07117 15 6 H 1S 0.55217 -0.24712 -0.30632 0.70768 0.85079 16 7 H 1S 0.55289 -0.07220 0.80676 -0.10568 -0.00635 17 8 C 1S -0.03375 0.04144 0.02944 0.01853 0.00452 18 1PX 0.04133 -0.22927 -0.07204 -0.12792 -0.00084 19 1PY -0.02948 0.07246 0.02697 0.04470 0.01640 20 1PZ 0.01849 -0.12799 -0.04450 -0.11509 0.00243 21 9 H 1S 0.00452 -0.00088 -0.01640 0.00241 0.04883 22 10 H 1S 0.01343 -0.01324 -0.00995 -0.00218 0.00060 23 11 C 1S 0.01370 -0.10897 -0.04816 -0.06667 0.00532 24 1PX 0.13449 -0.39997 -0.14880 -0.22207 0.02225 25 1PY 0.01931 -0.08548 -0.01716 -0.04974 -0.00137 26 1PZ 0.04803 -0.17388 -0.05786 -0.09432 0.01236 27 12 H 1S 0.00667 -0.01390 -0.00271 -0.01080 0.00105 28 13 H 1S -0.00044 -0.02490 -0.00038 -0.01253 0.00610 29 14 C 1S -0.00427 -0.00869 0.00409 -0.01256 -0.00851 30 1PX -0.03244 0.00869 0.00738 -0.01815 -0.05381 31 1PY 0.00094 0.02249 0.01015 0.01457 0.00738 32 1PZ -0.01397 0.00305 0.00281 -0.00978 -0.01922 33 15 H 1S 0.00896 -0.03440 -0.01415 -0.02080 0.00585 34 16 H 1S 0.00882 -0.03345 -0.01340 -0.01843 0.00253 16 17 18 19 20 16 7 H 1S 0.86534 17 8 C 1S 0.01342 1.12397 18 1PX -0.01320 -0.03121 0.98516 19 1PY 0.00996 -0.03046 -0.00284 1.08813 20 1PZ -0.00218 0.03543 -0.02434 0.04795 1.07116 21 9 H 1S 0.00060 0.55216 -0.24651 0.30665 0.70775 22 10 H 1S 0.00219 0.55286 -0.07340 -0.80668 -0.10565 23 11 C 1S -0.00498 -0.00427 -0.00869 -0.00408 -0.01254 24 1PX -0.00256 -0.03246 0.00863 -0.00737 -0.01820 25 1PY 0.00106 -0.00089 -0.02250 0.01021 -0.01454 26 1PZ -0.00025 -0.01398 0.00302 -0.00282 -0.00980 27 12 H 1S 0.00619 0.00881 -0.03337 0.01343 -0.01840 28 13 H 1S 0.00681 0.00898 -0.03439 0.01421 -0.02080 29 14 C 1S 0.00903 0.01377 -0.10904 0.04838 -0.06675 30 1PX -0.00542 0.13461 -0.39969 0.14945 -0.22201 31 1PY 0.01366 -0.01956 0.08612 -0.01752 0.05010 32 1PZ -0.00214 0.04805 -0.17371 0.05810 -0.09424 33 15 H 1S -0.00197 -0.00044 -0.02490 0.00041 -0.01252 34 16 H 1S -0.00233 0.00666 -0.01389 0.00273 -0.01079 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00634 0.86535 23 11 C 1S -0.00851 0.00904 1.11901 24 1PX -0.05387 -0.00545 -0.01109 1.02284 25 1PY -0.00730 -0.01367 0.05838 -0.00965 1.02277 26 1PZ -0.01926 -0.00214 -0.00609 -0.03901 -0.00811 27 12 H 1S 0.00253 -0.00233 0.55445 0.14476 0.39630 28 13 H 1S 0.00585 -0.00197 0.55475 -0.38349 0.39902 29 14 C 1S 0.00531 -0.00498 0.30557 0.07363 -0.49436 30 1PX 0.02224 -0.00257 0.07430 0.66163 0.05077 31 1PY 0.00133 -0.00106 0.49428 -0.05279 -0.64642 32 1PZ 0.01236 -0.00025 0.03016 0.22462 0.02003 33 15 H 1S 0.00609 0.00681 -0.00971 -0.01901 0.01501 34 16 H 1S 0.00105 0.00618 -0.00745 -0.01686 0.01203 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S -0.69516 0.85614 28 13 H 1S 0.59510 -0.01059 0.86255 29 14 C 1S 0.03039 -0.00745 -0.00972 1.11900 30 1PX 0.22471 -0.01683 -0.01902 -0.01116 1.02285 31 1PY -0.02013 -0.01202 -0.01500 -0.05836 0.00966 32 1PZ 0.19348 0.00266 -0.01895 -0.00606 -0.03901 33 15 H 1S -0.01897 0.07692 -0.02605 0.55471 -0.38415 34 16 H 1S 0.00263 -0.02616 0.07691 0.55444 0.14382 31 32 33 34 31 1PY 1.02273 32 1PZ 0.00820 1.11572 33 15 H 1S -0.39817 0.59527 0.86255 34 16 H 1S -0.39673 -0.69511 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00960 3 1PY 0.00000 0.00000 0.99303 4 1PZ 0.00000 0.00000 0.00000 1.05067 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 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 C 1S 1.10057 7 1PX 0.00000 1.00951 8 1PY 0.00000 0.00000 0.99313 9 1PZ 0.00000 0.00000 0.00000 1.05072 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 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 C 1S 1.12398 12 1PX 0.00000 0.98521 13 1PY 0.00000 0.00000 1.08812 14 1PZ 0.00000 0.00000 0.00000 1.07117 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 16 7 H 1S 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 7 H 1S 0.86534 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 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 0.85080 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02273 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00960 3 1PY 0.99303 4 1PZ 1.05067 5 2 H 1S 0.86250 6 3 C 1S 1.10057 7 1PX 1.00951 8 1PY 0.99313 9 1PZ 1.05072 10 4 H 1S 0.86250 11 5 C 1S 1.12398 12 1PX 0.98521 13 1PY 1.08812 14 1PZ 1.07117 15 6 H 1S 0.85079 16 7 H 1S 0.86534 17 8 C 1S 1.12397 18 1PX 0.98516 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.85080 22 10 H 1S 0.86535 23 11 C 1S 1.11901 24 1PX 1.02284 25 1PY 1.02277 26 1PZ 1.11573 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02273 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153873 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862500 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153933 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268480 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850789 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.865336 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268418 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865346 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280351 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856142 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 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 0.862546 0.000000 0.000000 0.000000 14 C 0.000000 4.280295 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.153873 2 H 0.137500 3 C -0.153933 4 H 0.137505 5 C -0.268480 6 H 0.149211 7 H 0.134664 8 C -0.268418 9 H 0.149203 10 H 0.134654 11 C -0.280351 12 H 0.143858 13 H 0.137454 14 C -0.280295 15 H 0.137445 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016373 3 C -0.016428 5 C 0.015395 8 C 0.015438 11 C 0.000962 14 C 0.001005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= 0.0001 Z= 0.1477 Tot= 0.5519 N-N= 1.440463565940D+02 E-N=-2.461427720203D+02 KE=-2.102702997866D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057647 -1.075197 2 O -0.952669 -0.971432 3 O -0.926213 -0.941261 4 O -0.805958 -0.818319 5 O -0.751852 -0.777573 6 O -0.656489 -0.680200 7 O -0.619259 -0.613087 8 O -0.588260 -0.586491 9 O -0.530472 -0.499579 10 O -0.512344 -0.489808 11 O -0.501748 -0.505158 12 O -0.462286 -0.453819 13 O -0.461056 -0.480591 14 O -0.440219 -0.447706 15 O -0.429250 -0.457705 16 O -0.327546 -0.360859 17 O -0.325328 -0.354731 18 V 0.017321 -0.260068 19 V 0.030659 -0.254566 20 V 0.098261 -0.218327 21 V 0.184947 -0.168035 22 V 0.193656 -0.188119 23 V 0.209693 -0.151705 24 V 0.210096 -0.237061 25 V 0.216292 -0.211613 26 V 0.218223 -0.178907 27 V 0.224916 -0.243690 28 V 0.229014 -0.244547 29 V 0.234952 -0.245857 30 V 0.238252 -0.189023 31 V 0.239728 -0.207086 32 V 0.244454 -0.201751 33 V 0.244615 -0.228602 34 V 0.249276 -0.209643 Total kinetic energy from orbitals=-2.102702997866D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C6H10|JEF15|27-Nov-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||diels-alder-tsopt1||0,1|C,-1.1259700664,-0.9 068910239,-0.2882339398|H,-1.6132151658,-1.5181387339,-1.0474092068|C, -1.3595380943,0.4847403581,-0.297267948|H,-2.0181099675,0.893795174,-1 .0629864881|C,-0.146343939,-1.451846148,0.5162280452|H,0.0969997479,-1 .0294897699,1.4861944564|H,0.1438445927,-2.4891594911,0.4147875335|C,- 0.6130762403,1.3297579391,0.4980889525|H,-0.2474287183,1.0223714425,1. 4728932574|H,-0.6774968967,2.4036227916,0.3830737708|C,1.5506735545,-0 .4422814197,-0.2412521072|H,1.4868215399,-1.0187979972,-1.1561974334|H ,2.1576410786,-0.8994462741,0.5301233888|C,1.3218499692,0.9203806728,- 0.2498470915|H,1.7446927244,1.5600595621,0.5146689377|H,1.0756848811,1 .4331909176,-1.1718181274||Version=EM64W-G09RevD.01|State=1-A|HF=0.112 8602|RMSD=1.904e-009|RMSF=1.017e-005|Dipole=0.2059022,0.0350637,0.0593 585|PG=C01 [X(C6H10)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 13:56:48 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\_Transition Structures\diels-alder-tsopt1.chk" ------------------ diels-alder-tsopt1 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1259700664,-0.9068910239,-0.2882339398 H,0,-1.6132151658,-1.5181387339,-1.0474092068 C,0,-1.3595380943,0.4847403581,-0.297267948 H,0,-2.0181099675,0.893795174,-1.0629864881 C,0,-0.146343939,-1.451846148,0.5162280452 H,0,0.0969997479,-1.0294897699,1.4861944564 H,0,0.1438445927,-2.4891594911,0.4147875335 C,0,-0.6130762403,1.3297579391,0.4980889525 H,0,-0.2474287183,1.0223714425,1.4728932574 H,0,-0.6774968967,2.4036227916,0.3830737708 C,0,1.5506735545,-0.4422814197,-0.2412521072 H,0,1.4868215399,-1.0187979972,-1.1561974334 H,0,2.1576410786,-0.8994462741,0.5301233888 C,0,1.3218499692,0.9203806728,-0.2498470915 H,0,1.7446927244,1.5600595621,0.5146689377 H,0,1.0756848811,1.4331909176,-1.1718181274 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1149 calculate D2E/DX2 analytically ! ! R9 R(6,13) 2.2754 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.1145 calculate D2E/DX2 analytically ! ! R13 R(9,15) 2.275 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3416 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1404 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7138 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3427 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.7121 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 120.1409 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.7653 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.9604 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.9239 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3711 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 87.3881 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 102.0566 calculate D2E/DX2 analytically ! ! A13 A(5,6,13) 81.3617 calculate D2E/DX2 analytically ! ! A14 A(3,8,9) 121.7645 calculate D2E/DX2 analytically ! ! A15 A(3,8,10) 120.9551 calculate D2E/DX2 analytically ! ! A16 A(3,8,14) 99.9385 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 113.3638 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 87.3969 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 102.0667 calculate D2E/DX2 analytically ! ! A20 A(8,9,15) 81.3615 calculate D2E/DX2 analytically ! ! A21 A(5,11,12) 90.0666 calculate D2E/DX2 analytically ! ! A22 A(5,11,13) 89.6046 calculate D2E/DX2 analytically ! ! A23 A(5,11,14) 109.8831 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2064 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.6508 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.9062 calculate D2E/DX2 analytically ! ! A27 A(6,13,11) 79.3859 calculate D2E/DX2 analytically ! ! A28 A(8,14,11) 109.8935 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 89.6119 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 90.0833 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.8993 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.6467 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.2033 calculate D2E/DX2 analytically ! ! A34 A(9,15,14) 79.3865 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0067 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -169.7378 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 169.7514 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.007 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -156.9703 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -0.6857 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 109.9389 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 33.4689 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -170.2465 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) -59.6219 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) -33.4909 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) 170.2648 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) 59.6196 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) 156.9485 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 0.7041 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) -109.9411 calculate D2E/DX2 analytically ! ! D17 D(1,5,6,13) -122.7319 calculate D2E/DX2 analytically ! ! D18 D(7,5,6,13) 79.3367 calculate D2E/DX2 analytically ! ! D19 D(11,5,6,13) -22.6726 calculate D2E/DX2 analytically ! ! D20 D(1,5,11,12) -70.7795 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,13) 175.014 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,14) 52.0774 calculate D2E/DX2 analytically ! ! D23 D(6,5,11,12) 167.4168 calculate D2E/DX2 analytically ! ! D24 D(6,5,11,13) 53.2102 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,14) -69.7264 calculate D2E/DX2 analytically ! ! D26 D(7,5,11,12) 54.069 calculate D2E/DX2 analytically ! ! D27 D(7,5,11,13) -60.1375 calculate D2E/DX2 analytically ! ! D28 D(7,5,11,14) 176.9259 calculate D2E/DX2 analytically ! ! D29 D(5,6,13,11) 49.9252 calculate D2E/DX2 analytically ! ! D30 D(3,8,9,15) 122.7507 calculate D2E/DX2 analytically ! ! D31 D(10,8,9,15) -79.355 calculate D2E/DX2 analytically ! ! D32 D(14,8,9,15) 22.6688 calculate D2E/DX2 analytically ! ! D33 D(3,8,14,11) -52.0573 calculate D2E/DX2 analytically ! ! D34 D(3,8,14,15) -174.9919 calculate D2E/DX2 analytically ! ! D35 D(3,8,14,16) 70.8047 calculate D2E/DX2 analytically ! ! D36 D(9,8,14,11) 69.7481 calculate D2E/DX2 analytically ! ! D37 D(9,8,14,15) -53.1865 calculate D2E/DX2 analytically ! ! D38 D(9,8,14,16) -167.3899 calculate D2E/DX2 analytically ! ! D39 D(10,8,14,11) -176.9094 calculate D2E/DX2 analytically ! ! D40 D(10,8,14,15) 60.156 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,16) -54.0473 calculate D2E/DX2 analytically ! ! D42 D(8,9,15,14) -49.8989 calculate D2E/DX2 analytically ! ! D43 D(5,11,13,6) -22.8502 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,6) -112.7455 calculate D2E/DX2 analytically ! ! D45 D(14,11,13,6) 90.2452 calculate D2E/DX2 analytically ! ! D46 D(5,11,14,8) -0.0119 calculate D2E/DX2 analytically ! ! D47 D(5,11,14,15) 102.0033 calculate D2E/DX2 analytically ! ! D48 D(5,11,14,16) -102.4981 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,8) 102.448 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) -155.5368 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) -0.0381 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,8) -102.0141 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) 0.0011 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) 155.4997 calculate D2E/DX2 analytically ! ! D55 D(8,14,15,9) 22.846 calculate D2E/DX2 analytically ! ! D56 D(11,14,15,9) -90.2648 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,9) 112.7629 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 -1.125970 -0.906891 -0.288234 2 1 0 -1.613215 -1.518139 -1.047409 3 6 0 -1.359538 0.484740 -0.297268 4 1 0 -2.018110 0.893795 -1.062986 5 6 0 -0.146344 -1.451846 0.516228 6 1 0 0.097000 -1.029490 1.486194 7 1 0 0.143845 -2.489159 0.414788 8 6 0 -0.613076 1.329758 0.498089 9 1 0 -0.247429 1.022371 1.472893 10 1 0 -0.677497 2.403623 0.383074 11 6 0 1.550674 -0.442281 -0.241252 12 1 0 1.486822 -1.018798 -1.156197 13 1 0 2.157641 -0.899446 0.530123 14 6 0 1.321850 0.920381 -0.249847 15 1 0 1.744693 1.560060 0.514669 16 1 0 1.075685 1.433191 -1.171818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411125 2.153738 0.000000 4 H 2.153747 2.445733 1.089664 0.000000 5 C 1.379784 2.145010 2.425692 3.391085 0.000000 6 H 2.158537 3.095603 2.755927 3.830279 1.085558 7 H 2.147147 2.483578 3.407530 4.278112 1.081905 8 C 2.425688 3.391070 1.379802 2.145027 2.820548 9 H 2.755986 3.830338 2.158542 3.095566 2.654652 10 H 3.407533 4.278091 2.147127 2.483528 3.894162 11 C 2.717074 3.437666 3.054806 3.898277 2.114915 12 H 2.755461 3.141879 3.331689 3.993901 2.377345 13 H 3.384061 4.134096 3.869250 4.815663 2.369322 14 C 3.054868 3.898344 2.716960 3.437621 2.893082 15 H 3.869264 4.815697 3.384051 4.134198 3.556346 16 H 3.332265 3.994497 2.755850 3.142349 3.558974 6 7 8 9 10 6 H 0.000000 7 H 1.811282 0.000000 8 C 2.654545 3.894098 0.000000 9 H 2.080611 3.688297 1.085554 0.000000 10 H 3.688222 4.961343 1.081926 1.811221 0.000000 11 C 2.332821 2.568904 2.892847 2.883864 3.667928 12 H 2.985625 2.536443 3.558363 3.753147 4.332043 13 H 2.275352 2.568242 3.556298 3.219714 4.355444 14 C 2.883764 3.668024 2.114459 2.332568 2.568654 15 H 3.219397 4.355326 2.369048 2.275049 2.568252 16 H 3.753352 4.332491 2.377226 2.985616 2.536350 11 12 13 14 15 11 C 0.000000 12 H 1.083316 0.000000 13 H 1.082788 1.818769 0.000000 14 C 1.381768 2.146882 2.149109 0.000000 15 H 2.149053 3.083634 2.493980 1.082806 0.000000 16 H 2.146850 2.486268 3.083574 1.083329 1.818765 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 1.260901 0.704570 -0.285012 2 1 0 1.847571 1.221382 -1.044026 3 6 0 1.259718 -0.706554 -0.285026 4 1 0 1.845602 -1.224350 -1.043970 5 6 0 0.380824 1.410023 0.509723 6 1 0 0.064823 1.040244 1.480209 7 1 0 0.267882 2.480485 0.400758 8 6 0 0.378338 -1.410523 0.509611 9 1 0 0.063128 -1.040367 1.480206 10 1 0 0.263872 -2.480856 0.400756 11 6 0 -1.455969 0.691991 -0.254140 12 1 0 -1.291633 1.243989 -1.171672 13 1 0 -1.982997 1.248677 0.510563 14 6 0 -1.457012 -0.689777 -0.253902 15 1 0 -1.984941 -1.245302 0.511050 16 1 0 -1.294111 -1.242278 -1.171403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991990 3.8660839 2.4555467 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.382756733670 1.331444425913 -0.538594163438 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 3.491403150546 2.308077246505 -1.972922429505 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 2.380522840021 -1.335194276745 -0.538621777879 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 3.487682725009 -2.313685938560 -1.972817684503 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 C5 Shell 5 SP 6 bf 11 - 14 0.719653192178 2.664557797115 0.963237262275 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 H6 Shell 6 S 6 bf 15 - 15 0.122497897558 1.965775618205 2.797189291670 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 H7 Shell 7 S 6 bf 16 - 16 0.506223113715 4.687438053892 0.757323040209 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 C8 Shell 8 SP 6 bf 17 - 20 0.714955387465 -2.665502838707 0.963025765128 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 0.119295401024 -1.966008143691 2.797184748331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.498645785395 -4.688138730687 0.757319651175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751382295061 1.307672576001 -0.480254311945 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 -2.440831871111 2.350798198123 -2.214138412656 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 -3.747322148718 2.359657202084 0.964824823763 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 -2.753353210154 -1.303489248047 -0.479805571252 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 -3.750994863767 -2.353279662808 0.965745203965 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 -2.445515078376 -2.347564456249 -2.213631449778 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 144.0463565940 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:\_Transition Structures\diels-alder-tsopt1.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=895192. 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) = 0.112860194045 A.U. after 2 cycles NFock= 1 Conv=0.15D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.02D-08 Max=3.18D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=8.02D-09 Max=1.08D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=1.93D-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 -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05765 -0.95267 -0.92621 -0.80596 -0.75185 1 1 C 1S 0.42074 -0.30416 -0.28775 -0.26957 -0.18328 2 1PX -0.08924 -0.01575 0.08295 -0.14974 -0.01617 3 1PY -0.06843 0.06939 -0.20473 0.20410 -0.12110 4 1PZ 0.05898 -0.01164 -0.06468 0.17737 -0.00866 5 2 H 1S 0.13871 -0.12369 -0.13515 -0.18303 -0.11917 6 3 C 1S 0.42075 -0.30397 0.28790 -0.26966 0.18317 7 1PX -0.08914 -0.01593 -0.08328 -0.15008 0.01587 8 1PY 0.06857 -0.06950 -0.20456 -0.20379 -0.12122 9 1PZ 0.05898 -0.01159 0.06468 0.17734 0.00875 10 4 H 1S 0.13871 -0.12361 0.13521 -0.18308 0.11909 11 5 C 1S 0.34933 -0.08951 -0.47055 0.36872 -0.04127 12 1PX 0.04138 -0.11781 -0.05599 -0.05840 -0.16477 13 1PY -0.09848 0.03993 -0.01108 0.08499 0.02323 14 1PZ -0.05784 0.03550 0.05756 0.12099 0.05071 15 6 H 1S 0.16152 -0.00782 -0.17524 0.23629 0.03402 16 7 H 1S 0.12144 -0.01637 -0.22680 0.21654 0.00740 17 8 C 1S 0.34939 -0.08915 0.47061 0.36864 0.04141 18 1PX 0.04154 -0.11789 0.05606 -0.05857 0.16484 19 1PY 0.09841 -0.03972 -0.01118 -0.08491 0.02293 20 1PZ -0.05782 0.03545 -0.05754 0.12103 -0.05066 21 9 H 1S 0.16155 -0.00768 0.17526 0.23628 -0.03393 22 10 H 1S 0.12147 -0.01622 0.22682 0.21650 -0.00730 23 11 C 1S 0.27706 0.50610 -0.11956 -0.12812 0.40899 24 1PX 0.04587 -0.04495 -0.03286 0.05745 -0.03668 25 1PY -0.06291 -0.14400 -0.08509 0.08307 0.27847 26 1PZ 0.01257 -0.00508 -0.01091 0.06218 -0.00322 27 12 H 1S 0.11894 0.19658 -0.08216 -0.05947 0.27195 28 13 H 1S 0.11321 0.21064 -0.07942 -0.01910 0.28971 29 14 C 1S 0.27710 0.50620 0.11917 -0.12795 -0.40899 30 1PX 0.04598 -0.04474 0.03279 0.05734 0.03721 31 1PY 0.06282 0.14401 -0.08527 -0.08326 0.27838 32 1PZ 0.01256 -0.00512 0.01095 0.06222 0.00316 33 15 H 1S 0.11324 0.21071 0.07926 -0.01899 -0.28969 34 16 H 1S 0.11894 0.19666 0.08200 -0.05938 -0.27194 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S -0.28059 -0.00136 0.02503 -0.01988 0.01980 2 1PX -0.07061 -0.13049 0.20762 0.18622 -0.14045 3 1PY -0.16658 -0.29712 -0.03816 -0.28628 -0.05513 4 1PZ 0.11740 0.23163 -0.13232 -0.16006 0.07097 5 2 H 1S -0.25961 -0.24391 0.13830 0.04718 -0.10233 6 3 C 1S 0.28061 -0.00137 0.02507 -0.01989 0.01977 7 1PX 0.07034 -0.13001 0.20773 0.18674 -0.14023 8 1PY -0.16668 0.29733 0.03780 0.28597 0.05535 9 1PZ -0.11740 0.23162 -0.13232 -0.16005 0.07076 10 4 H 1S 0.25962 -0.24390 0.13835 0.04719 -0.10218 11 5 C 1S 0.23981 -0.06010 -0.00922 -0.00422 -0.02875 12 1PX -0.14983 -0.01578 -0.08306 -0.24090 0.00983 13 1PY 0.11929 -0.34621 0.09883 0.04832 -0.04926 14 1PZ 0.25299 0.15538 0.15877 0.30677 -0.14787 15 6 H 1S 0.24392 0.14807 0.10460 0.23684 -0.10526 16 7 H 1S 0.18741 -0.26314 0.05774 0.03523 -0.03403 17 8 C 1S -0.23979 -0.06009 -0.00925 -0.00424 -0.02881 18 1PX 0.14999 -0.01522 -0.08320 -0.24098 0.00981 19 1PY 0.11905 0.34622 -0.09867 -0.04798 0.04884 20 1PZ -0.25300 0.15538 0.15882 0.30674 -0.14801 21 9 H 1S -0.24392 0.14806 0.10463 0.23681 -0.10545 22 10 H 1S -0.18740 -0.26313 0.05770 0.03525 -0.03375 23 11 C 1S -0.14381 -0.01035 -0.00304 -0.02075 -0.02207 24 1PX 0.03174 0.00551 -0.20018 0.11001 -0.11530 25 1PY -0.09374 -0.09570 0.04491 0.19082 0.56143 26 1PZ 0.04972 0.13631 0.42615 -0.22207 0.02992 27 12 H 1S -0.12476 -0.11914 -0.24207 0.19880 0.16997 28 13 H 1S -0.07769 0.02117 0.28216 -0.07451 0.25526 29 14 C 1S 0.14383 -0.01034 -0.00306 -0.02077 -0.02207 30 1PX -0.03196 0.00568 -0.20019 0.10965 -0.11618 31 1PY -0.09361 0.09574 -0.04445 -0.19106 -0.56124 32 1PZ -0.04973 0.13632 0.42620 -0.22195 0.02998 33 15 H 1S 0.07765 0.02121 0.28216 -0.07449 0.25518 34 16 H 1S 0.12476 -0.11917 -0.24208 0.19874 0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 1 1 C 1S -0.06368 0.02306 -0.06556 -0.04694 -0.02033 2 1PX 0.14262 0.28480 -0.25116 -0.04189 -0.14733 3 1PY 0.00383 0.18466 -0.02506 0.38708 0.00572 4 1PZ -0.20136 0.27607 0.20674 -0.19860 0.13727 5 2 H 1S 0.12685 0.05457 -0.27257 0.22264 -0.16175 6 3 C 1S 0.06368 0.02310 0.06556 -0.04699 0.02023 7 1PX -0.14294 0.28436 0.25127 -0.04288 0.14707 8 1PY 0.00427 -0.18514 -0.02575 -0.38701 0.00504 9 1PZ 0.20123 0.27628 -0.20660 -0.19835 -0.13781 10 4 H 1S -0.12698 0.05445 0.27267 0.22229 0.16207 11 5 C 1S -0.05074 -0.00702 0.05267 -0.00576 0.01052 12 1PX -0.08719 0.31277 0.11395 -0.07461 0.10585 13 1PY 0.48475 -0.04649 0.01117 -0.32987 0.05654 14 1PZ -0.11780 0.22625 -0.29465 0.03758 -0.23679 15 6 H 1S -0.18678 0.09121 -0.20042 0.15866 -0.18439 16 7 H 1S 0.34736 -0.08490 0.05369 -0.26972 0.06237 17 8 C 1S 0.05072 -0.00702 -0.05272 -0.00571 -0.01050 18 1PX 0.08778 0.31298 -0.11376 -0.07396 -0.10616 19 1PY 0.48462 0.04629 0.01150 0.32994 0.05724 20 1PZ 0.11755 0.22641 0.29472 0.03701 0.23673 21 9 H 1S 0.18663 0.09140 0.20046 0.15825 0.18464 22 10 H 1S -0.34735 -0.08510 -0.05384 -0.26963 -0.06276 23 11 C 1S -0.02238 0.01005 0.00110 -0.00359 0.00033 24 1PX 0.00034 -0.30322 0.11917 0.16865 -0.15831 25 1PY -0.00329 0.03441 0.00176 0.10854 0.00119 26 1PZ -0.04544 -0.18935 -0.26986 0.04904 0.37583 27 12 H 1S 0.02455 0.09152 0.19985 0.03151 -0.27943 28 13 H 1S -0.03489 0.02513 -0.20543 0.00866 0.28235 29 14 C 1S 0.02234 0.01002 -0.00109 -0.00356 -0.00035 30 1PX -0.00022 -0.30323 -0.11912 0.16834 0.15872 31 1PY -0.00377 -0.03399 0.00192 -0.10879 0.00075 32 1PZ 0.04554 -0.18970 0.26981 0.04957 -0.37572 33 15 H 1S 0.03508 0.02489 0.20545 0.00901 -0.28243 34 16 H 1S -0.02443 0.09188 -0.19974 0.03111 0.27941 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.00040 0.00638 -0.00423 -0.01678 0.05368 2 1PX 0.21094 0.33913 -0.22833 -0.34405 0.30364 3 1PY 0.03535 0.02110 -0.04714 -0.00909 0.00261 4 1PZ 0.25792 0.29342 -0.20856 -0.29294 0.29851 5 2 H 1S -0.05384 -0.00597 -0.03358 0.01092 -0.00102 6 3 C 1S 0.00057 0.00637 -0.00426 0.01677 -0.05369 7 1PX -0.20209 0.34435 -0.22937 0.34317 -0.30363 8 1PY 0.03520 -0.02258 0.04756 -0.00950 0.00314 9 1PZ -0.25032 0.29995 -0.20954 0.29222 -0.29861 10 4 H 1S 0.05364 -0.00734 -0.03354 -0.01104 0.00098 11 5 C 1S -0.05805 -0.04373 -0.08129 0.01806 0.04920 12 1PX 0.46857 0.02933 0.47991 0.03112 -0.34790 13 1PY 0.16023 0.03620 0.14438 -0.00617 -0.09794 14 1PZ 0.26392 -0.04586 0.28368 0.02207 -0.17990 15 6 H 1S -0.00787 -0.09695 0.01187 0.07276 -0.01732 16 7 H 1S 0.04144 0.00821 0.00706 0.00185 0.02131 17 8 C 1S 0.05700 -0.04520 -0.08131 -0.01837 -0.04931 18 1PX -0.46729 0.04109 0.47964 -0.02931 0.34799 19 1PY 0.15994 -0.04030 -0.14507 -0.00668 -0.09854 20 1PZ -0.26493 -0.03921 0.28367 -0.02098 0.17998 21 9 H 1S 0.00536 -0.09717 0.01216 -0.07277 0.01733 22 10 H 1S -0.04121 0.00924 0.00711 -0.00185 -0.02128 23 11 C 1S 0.02652 0.07474 0.04547 -0.06998 -0.05843 24 1PX -0.21195 0.48010 0.21517 -0.48680 -0.34845 25 1PY 0.02412 0.09934 0.04213 -0.06982 -0.05603 26 1PZ -0.10663 0.18722 0.09129 -0.19687 -0.14648 27 12 H 1S 0.07593 0.02251 0.04267 0.03131 0.00193 28 13 H 1S 0.05231 0.00947 0.04847 0.04314 -0.00076 29 14 C 1S -0.02459 0.07548 0.04526 0.07024 0.05854 30 1PX 0.22401 0.47441 0.21313 0.48748 0.34856 31 1PY 0.02127 -0.10063 -0.04218 -0.07074 -0.05661 32 1PZ 0.11125 0.18428 0.09042 0.19708 0.14644 33 15 H 1S -0.05206 0.01071 0.04863 -0.04295 0.00083 34 16 H 1S -0.07540 0.02447 0.04283 -0.03124 -0.00196 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.14345 0.07215 0.00634 0.02406 0.24194 2 1PX -0.05661 -0.29665 -0.00666 -0.00115 -0.07213 3 1PY 0.56927 0.06266 -0.03695 0.01745 0.15089 4 1PZ 0.04732 0.29520 -0.00630 0.00462 0.06966 5 2 H 1S -0.11080 0.31069 0.01444 -0.02084 -0.16617 6 3 C 1S 0.14337 0.07224 -0.00619 0.02412 0.24206 7 1PX 0.05772 -0.29682 0.00659 -0.00119 -0.07236 8 1PY 0.56922 -0.06194 -0.03709 -0.01702 -0.15054 9 1PZ -0.04744 0.29512 0.00636 0.00454 0.06963 10 4 H 1S 0.11070 0.31071 -0.01456 -0.02071 -0.16619 11 5 C 1S -0.03953 -0.14405 0.02908 -0.01883 -0.14538 12 1PX -0.12983 -0.22022 0.00102 -0.00917 -0.10904 13 1PY 0.22593 0.08956 0.00204 0.03996 0.40397 14 1PZ 0.02694 0.31185 0.00545 -0.01829 -0.07991 15 6 H 1S 0.07520 -0.20581 -0.01939 0.03869 0.28602 16 7 H 1S -0.24686 0.04547 -0.02660 -0.02808 -0.29813 17 8 C 1S 0.03959 -0.14406 -0.02930 -0.01852 -0.14538 18 1PX 0.13030 -0.22032 -0.00109 -0.00921 -0.10966 19 1PY 0.22586 -0.08911 0.00183 -0.03999 -0.40392 20 1PZ -0.02707 0.31188 -0.00563 -0.01834 -0.08006 21 9 H 1S -0.07515 -0.20585 0.01973 0.03859 0.28619 22 10 H 1S 0.24693 0.04560 0.02654 -0.02839 -0.29825 23 11 C 1S 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13 1PY 0.14354 -0.02448 -0.01100 0.08962 14 1PZ -0.22877 0.01095 0.05683 -0.17360 15 6 H 1S 0.17205 -0.01717 -0.12821 0.38440 16 7 H 1S -0.19966 0.02378 -0.06189 0.10420 17 8 C 1S 0.09223 -0.00020 0.10179 0.31163 18 1PX 0.12655 -0.00509 -0.04618 -0.02339 19 1PY -0.14297 -0.02429 0.01156 0.08958 20 1PZ -0.22863 -0.00993 0.05709 0.17361 21 9 H 1S 0.17195 0.01478 -0.12862 -0.38432 22 10 H 1S -0.19876 -0.02498 -0.06144 -0.10420 23 11 C 1S -0.04519 0.10431 -0.36024 0.06483 24 1PX 0.00376 0.16452 0.05047 0.01038 25 1PY -0.03328 -0.00803 -0.27296 0.01622 26 1PZ 0.00747 -0.45074 0.05173 0.00109 27 12 H 1S 0.04574 -0.42292 0.37825 -0.05677 28 13 H 1S 0.04095 0.27414 0.32894 -0.05598 29 14 C 1S -0.04506 -0.11101 -0.35811 -0.06475 30 1PX 0.00380 -0.16338 0.05404 -0.01036 31 1PY 0.03320 -0.00253 0.27286 0.01617 32 1PZ 0.00749 0.45155 0.04329 -0.00113 33 15 H 1S 0.04079 -0.26784 0.33380 0.05592 34 16 H 1S 0.04562 0.42977 0.37019 0.05666 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.05280 1.00960 3 1PY 0.02894 0.02691 0.99303 4 1PZ -0.03461 -0.00526 -0.02304 1.05067 5 2 H 1S 0.56720 0.42588 0.37971 -0.56408 0.86250 6 3 C 1S 0.28490 0.01618 -0.48758 0.03089 -0.01954 7 1PX 0.01699 0.36976 -0.01444 0.24247 -0.00768 8 1PY 0.48755 0.01273 -0.64804 0.01632 -0.01994 9 1PZ 0.03089 0.24249 -0.01673 0.31157 -0.01001 10 4 H 1S -0.01954 -0.00764 0.01996 -0.01001 -0.01510 11 5 C 1S 0.29853 -0.36388 0.23914 0.25176 -0.01270 12 1PX 0.33381 0.19683 0.30641 0.62753 -0.01419 13 1PY -0.25639 0.34396 -0.06705 -0.12818 0.00703 14 1PZ -0.27033 0.51646 -0.18117 0.07694 0.02011 15 6 H 1S 0.00167 0.02992 -0.00610 0.00068 0.07758 16 7 H 1S -0.01343 0.01602 -0.00253 -0.00267 -0.01991 17 8 C 1S -0.00276 -0.00708 0.00749 -0.01580 0.03981 18 1PX -0.00242 0.00221 0.02567 -0.02079 0.05915 19 1PY -0.01311 -0.01875 0.01552 -0.00112 0.02663 20 1PZ -0.00890 -0.01477 -0.00067 -0.01489 -0.02000 21 9 H 1S -0.01652 -0.03882 0.01711 -0.03441 0.00759 22 10 H 1S 0.04892 0.00303 -0.06705 0.00971 -0.01274 23 11 C 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0.00669 11 12 13 14 15 11 5 C 1S 1.12398 12 1PX -0.03115 0.98521 13 1PY 0.03052 0.00302 1.08812 14 1PZ 0.03545 -0.02441 -0.04790 1.07117 15 6 H 1S 0.55217 -0.24712 -0.30632 0.70768 0.85079 16 7 H 1S 0.55289 -0.07220 0.80676 -0.10568 -0.00635 17 8 C 1S -0.03375 0.04144 0.02944 0.01853 0.00452 18 1PX 0.04133 -0.22927 -0.07204 -0.12792 -0.00084 19 1PY -0.02948 0.07246 0.02697 0.04470 0.01640 20 1PZ 0.01849 -0.12799 -0.04450 -0.11509 0.00243 21 9 H 1S 0.00452 -0.00088 -0.01640 0.00241 0.04883 22 10 H 1S 0.01343 -0.01324 -0.00995 -0.00218 0.00060 23 11 C 1S 0.01370 -0.10897 -0.04816 -0.06667 0.00532 24 1PX 0.13449 -0.39997 -0.14880 -0.22207 0.02225 25 1PY 0.01931 -0.08548 -0.01716 -0.04974 -0.00137 26 1PZ 0.04803 -0.17388 -0.05786 -0.09432 0.01236 27 12 H 1S 0.00667 -0.01390 -0.00271 -0.01080 0.00105 28 13 H 1S -0.00044 -0.02490 -0.00038 -0.01253 0.00610 29 14 C 1S -0.00427 -0.00869 0.00409 -0.01256 -0.00851 30 1PX -0.03244 0.00869 0.00738 -0.01815 -0.05381 31 1PY 0.00094 0.02249 0.01015 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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 C 1S 1.10057 7 1PX 0.00000 1.00951 8 1PY 0.00000 0.00000 0.99313 9 1PZ 0.00000 0.00000 0.00000 1.05072 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 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 C 1S 1.12398 12 1PX 0.00000 0.98521 13 1PY 0.00000 0.00000 1.08812 14 1PZ 0.00000 0.00000 0.00000 1.07117 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 16 7 H 1S 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 7 H 1S 0.86534 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 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 0.85080 22 10 H 1S 0.00000 0.86535 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02273 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00960 3 1PY 0.99303 4 1PZ 1.05067 5 2 H 1S 0.86250 6 3 C 1S 1.10057 7 1PX 1.00951 8 1PY 0.99313 9 1PZ 1.05072 10 4 H 1S 0.86250 11 5 C 1S 1.12398 12 1PX 0.98521 13 1PY 1.08812 14 1PZ 1.07117 15 6 H 1S 0.85079 16 7 H 1S 0.86534 17 8 C 1S 1.12397 18 1PX 0.98516 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.85080 22 10 H 1S 0.86535 23 11 C 1S 1.11901 24 1PX 1.02284 25 1PY 1.02277 26 1PZ 1.11573 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02273 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153873 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862500 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153933 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268480 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850789 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.865336 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268418 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850797 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865346 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280351 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856142 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 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 0.862546 0.000000 0.000000 0.000000 14 C 0.000000 4.280295 0.000000 0.000000 15 H 0.000000 0.000000 0.862555 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.153873 2 H 0.137500 3 C -0.153933 4 H 0.137505 5 C -0.268480 6 H 0.149211 7 H 0.134664 8 C -0.268418 9 H 0.149203 10 H 0.134654 11 C -0.280351 12 H 0.143858 13 H 0.137454 14 C -0.280295 15 H 0.137445 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016373 3 C -0.016428 5 C 0.015395 8 C 0.015438 11 C 0.000962 14 C 0.001005 APT charges: 1 1 C -0.194260 2 H 0.154261 3 C -0.194449 4 H 0.154295 5 C -0.219823 6 H 0.122236 7 H 0.154914 8 C -0.219685 9 H 0.122217 10 H 0.154929 11 C -0.303776 12 H 0.135700 13 H 0.150704 14 C -0.303732 15 H 0.150683 16 H 0.135710 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039999 3 C -0.040155 5 C 0.057328 8 C 0.057462 11 C -0.017371 14 C -0.017339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= 0.0001 Z= 0.1477 Tot= 0.5519 N-N= 1.440463565940D+02 E-N=-2.461427720212D+02 KE=-2.102702997856D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057647 -1.075197 2 O -0.952669 -0.971432 3 O -0.926213 -0.941261 4 O -0.805958 -0.818319 5 O -0.751852 -0.777573 6 O -0.656489 -0.680200 7 O -0.619259 -0.613087 8 O -0.588260 -0.586491 9 O -0.530472 -0.499579 10 O -0.512344 -0.489808 11 O -0.501748 -0.505158 12 O -0.462286 -0.453819 13 O -0.461056 -0.480591 14 O -0.440219 -0.447706 15 O -0.429250 -0.457705 16 O -0.327546 -0.360859 17 O -0.325328 -0.354731 18 V 0.017321 -0.260068 19 V 0.030659 -0.254566 20 V 0.098261 -0.218327 21 V 0.184947 -0.168035 22 V 0.193656 -0.188119 23 V 0.209693 -0.151705 24 V 0.210096 -0.237061 25 V 0.216292 -0.211613 26 V 0.218223 -0.178907 27 V 0.224916 -0.243690 28 V 0.229014 -0.244547 29 V 0.234952 -0.245857 30 V 0.238252 -0.189023 31 V 0.239728 -0.207086 32 V 0.244454 -0.201751 33 V 0.244615 -0.228602 34 V 0.249276 -0.209643 Total kinetic energy from orbitals=-2.102702997856D+01 Exact polarizability: 62.769 0.003 67.156 -6.712 0.007 33.556 Approx polarizability: 52.488 0.003 60.152 -7.640 0.007 24.969 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 --- -948.9158 -0.7930 -0.1447 -0.0064 1.2112 3.6911 Low frequencies --- 5.1718 145.0569 200.5376 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5124449 4.9021123 3.6316633 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 -- -948.9158 145.0569 200.5376 Red. masses -- 6.8299 2.0454 4.7269 Frc consts -- 3.6234 0.0254 0.1120 IR Inten -- 15.7261 0.5777 2.1973 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 2 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 3 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 4 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 6 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 7 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 8 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.15 -0.10 9 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 10 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 11 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.02 -0.21 -0.09 12 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 13 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 14 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 15 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 16 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 -0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.3249 355.0723 406.9257 Red. masses -- 2.6562 2.7485 2.0298 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4116 0.6349 1.2557 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 3 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 4 1 0.33 0.04 0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 5 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 6 1 -0.12 0.22 -0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 7 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 8 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 -0.13 -0.22 -0.14 0.02 -0.47 0.07 0.28 0.02 0.13 10 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 12 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 13 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 15 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 16 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.4654 592.4271 662.0138 Red. masses -- 3.6310 2.3564 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5564 3.2328 5.9973 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 2 1 0.25 0.07 0.22 0.22 0.04 -0.08 -0.03 0.00 -0.01 3 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 4 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 5 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 6 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 7 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 8 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 9 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 10 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 11 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 13 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 14 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 16 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.07 -0.08 10 11 12 A A A Frequencies -- 712.9742 796.8057 863.1678 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4527 IR Inten -- 23.7781 0.0023 9.0519 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 2 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 3 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 4 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 5 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 6 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 7 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 8 6 0.01 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 9 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 10 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 12 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.05 -0.42 -0.26 13 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 14 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 15 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.21 -0.42 -0.16 16 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9465 924.2083 927.0182 Red. masses -- 1.2698 1.1336 1.0663 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9016 26.7691 0.8788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 2 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 4 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 -0.02 0.03 5 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 7 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.05 0.01 0.02 10 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 12 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 13 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.04 0.45 -0.02 0.25 16 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6826 973.5323 1035.6041 Red. masses -- 1.3243 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4579 2.0770 0.7637 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 2 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 3 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 4 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 5 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 6 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 7 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 8 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 9 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 10 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 11 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 13 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 14 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 16 1 -0.20 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8394 1092.2801 1092.6785 Red. masses -- 1.4826 1.2152 1.3293 Frc consts -- 0.9591 0.8542 0.9351 IR Inten -- 10.1473 109.6168 3.8302 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.07 0.00 0.01 -0.03 -0.01 -0.02 0.00 2 1 0.04 0.20 0.06 0.00 0.05 0.00 0.00 -0.08 -0.04 3 6 -0.01 0.06 0.07 0.00 -0.02 -0.02 0.01 -0.01 0.01 4 1 -0.04 0.20 -0.06 0.00 -0.07 0.01 0.00 -0.07 0.04 5 6 0.01 -0.10 0.04 0.07 0.02 0.05 0.05 0.03 0.03 6 1 -0.15 0.31 0.10 -0.37 -0.07 -0.13 -0.28 -0.13 -0.13 7 1 0.39 -0.05 -0.28 -0.29 -0.04 -0.16 -0.28 -0.02 -0.07 8 6 -0.01 -0.10 -0.04 0.05 -0.01 0.04 -0.07 0.04 -0.04 9 1 0.15 0.31 -0.10 -0.29 0.03 -0.09 0.37 -0.14 0.16 10 1 -0.39 -0.05 0.28 -0.21 0.03 -0.14 0.35 -0.04 0.11 11 6 0.03 0.00 0.01 0.06 0.01 0.02 0.08 0.01 0.02 12 1 -0.20 -0.04 -0.05 -0.40 -0.08 -0.12 -0.29 0.00 -0.05 13 1 -0.13 -0.02 -0.08 -0.34 -0.08 -0.17 -0.22 -0.08 -0.11 14 6 -0.03 0.00 -0.01 0.03 -0.01 0.02 -0.09 0.01 -0.02 15 1 0.13 -0.02 0.08 -0.27 0.06 -0.14 0.30 -0.10 0.15 16 1 0.20 -0.04 0.05 -0.32 0.08 -0.10 0.39 -0.02 0.08 22 23 24 A A A Frequencies -- 1132.4169 1176.4228 1247.8364 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1277 1.0594 1.0596 IR Inten -- 0.3241 3.2337 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 3 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 4 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 5 6 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 6 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 7 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 8 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 10 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 13 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0605 1306.1251 1324.1566 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1855 0.3240 23.8850 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 4 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 5 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 7 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 8 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 10 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 13 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 16 1 0.02 0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2227 1388.6663 1443.9151 Red. masses -- 1.1035 2.1690 3.8996 Frc consts -- 1.1470 2.4644 4.7903 IR Inten -- 9.6740 15.5430 1.3771 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 0.05 -0.21 -0.04 2 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 3 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 4 1 0.06 0.17 -0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 5 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 0.03 0.08 0.06 6 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 7 1 -0.26 0.00 0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 9 1 0.15 0.44 -0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 10 1 0.26 -0.01 -0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 12 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 0.30 -0.06 -0.12 13 1 0.00 0.00 0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.25 -0.03 15 1 0.00 0.00 -0.01 0.05 0.02 0.08 0.14 0.04 0.31 16 1 0.00 -0.02 0.01 0.08 0.03 -0.02 0.30 0.05 -0.12 31 32 33 A A A Frequencies -- 1605.8249 1609.6348 2704.6834 Red. masses -- 8.9508 7.0474 1.0872 Frc consts -- 13.5990 10.7580 4.6858 IR Inten -- 1.5993 0.1671 0.7457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 2 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 3 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 4 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 5 6 0.12 -0.15 -0.13 0.20 -0.19 -0.20 0.00 0.01 -0.01 6 1 0.11 0.13 -0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 7 1 0.05 -0.09 -0.05 -0.02 -0.16 0.09 0.01 -0.08 0.00 8 6 0.12 0.15 -0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 9 1 0.11 -0.14 -0.02 -0.09 0.16 0.09 0.05 -0.05 -0.14 10 1 0.05 0.09 -0.04 0.02 -0.16 -0.09 -0.01 -0.09 0.00 11 6 0.01 0.39 0.00 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 13 1 -0.11 0.00 0.18 -0.06 -0.03 -0.02 0.24 -0.27 -0.33 14 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 -0.11 0.01 0.18 0.05 -0.03 0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.7135 2711.7506 2735.8086 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4538 9.9951 86.9735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 1 0.09 0.08 -0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 3 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 5 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 6 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 -0.01 -0.01 0.03 7 1 0.05 -0.35 0.01 0.05 -0.37 0.01 0.01 -0.06 0.00 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.18 0.16 0.53 0.16 -0.16 -0.49 -0.01 0.01 0.03 10 1 0.05 0.36 0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.00 0.02 -0.02 -0.02 -0.07 0.10 -0.06 -0.27 0.39 13 1 0.03 -0.04 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.03 0.03 -0.04 0.06 0.07 -0.09 -0.24 -0.29 0.34 16 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 37 38 39 A A A Frequencies -- 2752.0761 2758.4421 2762.5977 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7205 4.7288 IR Inten -- 65.8603 90.8463 28.2207 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 3 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 4 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 5 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 6 1 -0.04 -0.03 0.11 -0.02 -0.03 0.07 -0.10 -0.13 0.32 7 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 8 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 9 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 10 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 13 1 0.01 -0.01 -0.02 0.19 -0.19 -0.28 0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 15 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7486 2771.6790 2774.1460 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 118.0293 24.7524 140.8941 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 -0.34 -0.29 0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 3 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.34 0.29 0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 5 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 6 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 7 1 -0.01 0.10 -0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 9 1 -0.07 0.07 0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 10 1 -0.01 -0.10 -0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 11 6 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 12 1 -0.03 -0.10 0.17 0.04 0.11 -0.20 0.07 0.22 -0.37 13 1 0.07 -0.07 -0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 14 6 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 15 1 0.07 0.07 -0.11 -0.13 -0.13 0.18 0.21 0.22 -0.31 16 1 -0.03 0.10 0.17 0.04 -0.12 -0.20 -0.07 0.22 0.37 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 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 -- 410.24314 466.81377 734.96512 X 0.99964 0.00032 -0.02685 Y -0.00032 1.00000 0.00002 Z 0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39920 3.86608 2.45555 1 imaginary frequencies ignored. Zero-point vibrational energy 339293.8 (Joules/Mol) 81.09316 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.70 288.53 391.81 510.87 585.47 (Kelvin) 672.58 852.37 952.49 1025.81 1146.42 1241.90 1291.94 1329.73 1333.77 1373.57 1400.69 1490.00 1507.61 1571.55 1572.12 1629.29 1692.61 1795.36 1867.62 1879.22 1905.16 1911.01 1997.98 2077.47 2310.42 2315.90 3891.43 3897.23 3901.60 3936.21 3959.62 3968.78 3974.76 3976.41 3987.82 3991.37 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 Vibration 1 0.616 1.908 2.736 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 0.129142D-45 -45.888934 -105.663175 Total V=0 0.357020D+14 13.552692 31.206228 Vib (Bot) 0.329001D-58 -58.482803 -134.661631 Vib (Bot) 1 0.139982D+01 0.146073 0.336345 Vib (Bot) 2 0.994099D+00 -0.002570 -0.005918 Vib (Bot) 3 0.708829D+00 -0.149459 -0.344141 Vib (Bot) 4 0.517892D+00 -0.285760 -0.657988 Vib (Bot) 5 0.435776D+00 -0.360737 -0.830628 Vib (Bot) 6 0.361597D+00 -0.441776 -1.017226 Vib (Bot) 7 0.254009D+00 -0.595152 -1.370387 Vib (V=0) 0.909542D+01 0.958823 2.207771 Vib (V=0) 1 0.198644D+01 0.298075 0.686343 Vib (V=0) 2 0.161276D+01 0.207570 0.477947 Vib (V=0) 3 0.136743D+01 0.135906 0.312934 Vib (V=0) 4 0.121987D+01 0.086313 0.198744 Vib (V=0) 5 0.116325D+01 0.065673 0.151218 Vib (V=0) 6 0.111705D+01 0.048073 0.110692 Vib (V=0) 7 0.106082D+01 0.025642 0.059043 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134299D+06 5.128072 11.807823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012814 0.000021388 0.000010108 2 1 -0.000001199 0.000000503 0.000001840 3 6 0.000021598 -0.000023111 0.000009112 4 1 0.000001986 -0.000000647 -0.000000841 5 6 0.000003782 0.000028074 -0.000019345 6 1 -0.000005613 -0.000006089 0.000000544 7 1 -0.000005906 -0.000006301 0.000004985 8 6 -0.000011383 -0.000010526 -0.000006606 9 1 -0.000002630 -0.000004708 0.000005008 10 1 0.000002937 0.000000640 -0.000003048 11 6 -0.000030860 -0.000007855 0.000009750 12 1 0.000010076 0.000000251 -0.000007278 13 1 0.000001794 0.000003869 0.000000171 14 6 0.000003687 0.000002791 0.000000157 15 1 0.000007352 -0.000000427 -0.000003194 16 1 -0.000008437 0.000002149 -0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030860 RMS 0.000010170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030798 RMS 0.000005062 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 --- -0.08742 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02312 0.02463 0.02488 0.02803 0.02904 Eigenvalues --- 0.03424 0.03793 0.04041 0.04062 0.04173 Eigenvalues --- 0.04478 0.05026 0.05609 0.05697 0.08644 Eigenvalues --- 0.10729 0.10907 0.12441 0.22401 0.22425 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39001 0.54567 Eigenvalues --- 0.54974 0.63941 Eigenvectors required to have negative eigenvalues: R12 R8 R2 R16 D54 1 0.54058 0.54038 0.15193 -0.15133 0.14981 D50 D11 D8 R5 R3 1 -0.14976 0.13696 -0.13692 -0.13129 -0.13124 Angle between quadratic step and forces= 73.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013807 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66664 -0.00003 0.00000 -0.00003 -0.00003 2.66661 R3 2.60741 -0.00002 0.00000 -0.00003 -0.00003 2.60738 R4 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R5 2.60745 -0.00002 0.00000 -0.00007 -0.00007 2.60738 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.04450 0.00000 0.00000 0.00003 0.00003 2.04454 R8 3.99661 -0.00001 0.00000 -0.00035 -0.00035 3.99626 R9 4.29979 0.00000 0.00000 0.00008 0.00008 4.29987 R10 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R11 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R12 3.99575 -0.00001 0.00000 0.00051 0.00051 3.99626 R13 4.29922 0.00000 0.00000 0.00065 0.00065 4.29987 R14 2.04717 0.00001 0.00000 0.00003 0.00003 2.04720 R15 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R16 2.61116 -0.00001 0.00000 -0.00002 -0.00002 2.61114 R17 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A3 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A4 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A5 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A8 2.11116 0.00000 0.00000 -0.00003 -0.00003 2.11113 A9 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A10 1.97870 0.00000 0.00000 -0.00008 -0.00008 1.97862 A11 1.52521 0.00001 0.00000 0.00016 0.00016 1.52537 A12 1.78122 0.00000 0.00000 0.00012 0.00012 1.78134 A13 1.42003 0.00000 0.00000 -0.00009 -0.00009 1.41994 A14 2.12519 0.00000 0.00000 0.00001 0.00001 2.12521 A15 2.11107 0.00000 0.00000 0.00006 0.00006 2.11113 A16 1.74426 0.00000 0.00000 -0.00025 -0.00025 1.74401 A17 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A18 1.52536 0.00000 0.00000 0.00001 0.00001 1.52537 A19 1.78140 0.00000 0.00000 -0.00006 -0.00006 1.78134 A20 1.42003 0.00000 0.00000 -0.00008 -0.00008 1.41994 A21 1.57196 0.00000 0.00000 0.00013 0.00013 1.57209 A22 1.56389 0.00000 0.00000 0.00011 0.00011 1.56401 A23 1.91782 0.00000 0.00000 0.00008 0.00008 1.91790 A24 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99325 A25 2.10575 0.00000 0.00000 -0.00001 -0.00001 2.10574 A26 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A27 1.38555 0.00000 0.00000 -0.00004 -0.00004 1.38550 A28 1.91800 -0.00001 0.00000 -0.00010 -0.00010 1.91790 A29 1.56402 0.00000 0.00000 -0.00002 -0.00002 1.56401 A30 1.57225 0.00000 0.00000 -0.00017 -0.00017 1.57209 A31 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A32 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A33 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A34 1.38556 0.00000 0.00000 -0.00005 -0.00005 1.38550 D1 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D2 -2.96248 0.00000 0.00000 -0.00013 -0.00013 -2.96261 D3 2.96272 0.00000 0.00000 -0.00011 -0.00011 2.96261 D4 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D5 -2.73965 0.00000 0.00000 0.00012 0.00012 -2.73953 D6 -0.01197 0.00000 0.00000 -0.00022 -0.00022 -0.01219 D7 1.91880 0.00000 0.00000 -0.00008 -0.00008 1.91871 D8 0.58414 0.00000 0.00000 0.00011 0.00011 0.58425 D9 -2.97136 -0.00001 0.00000 -0.00023 -0.00023 -2.97159 D10 -1.04060 0.00000 0.00000 -0.00009 -0.00009 -1.04069 D11 -0.58453 0.00000 0.00000 0.00028 0.00028 -0.58425 D12 2.97168 0.00000 0.00000 -0.00009 -0.00009 2.97159 D13 1.04056 0.00001 0.00000 0.00013 0.00013 1.04069 D14 2.73927 0.00000 0.00000 0.00026 0.00026 2.73953 D15 0.01229 0.00000 0.00000 -0.00010 -0.00010 0.01219 D16 -1.91883 0.00000 0.00000 0.00012 0.00012 -1.91871 D17 -2.14208 0.00000 0.00000 -0.00006 -0.00006 -2.14214 D18 1.38469 0.00001 0.00000 0.00024 0.00024 1.38493 D19 -0.39571 0.00000 0.00000 0.00005 0.00005 -0.39566 D20 -1.23533 0.00000 0.00000 -0.00016 -0.00016 -1.23549 D21 3.05457 0.00000 0.00000 -0.00013 -0.00013 3.05445 D22 0.90892 0.00000 0.00000 -0.00010 -0.00010 0.90882 D23 2.92197 0.00000 0.00000 -0.00019 -0.00019 2.92179 D24 0.92869 0.00000 0.00000 -0.00016 -0.00016 0.92854 D25 -1.21695 0.00000 0.00000 -0.00013 -0.00013 -1.21709 D26 0.94368 0.00000 0.00000 -0.00014 -0.00014 0.94354 D27 -1.04960 0.00000 0.00000 -0.00011 -0.00011 -1.04971 D28 3.08794 0.00000 0.00000 -0.00009 -0.00009 3.08785 D29 0.87136 0.00000 0.00000 -0.00023 -0.00023 0.87113 D30 2.14240 0.00000 0.00000 -0.00027 -0.00027 2.14214 D31 -1.38501 0.00000 0.00000 0.00007 0.00007 -1.38493 D32 0.39564 0.00000 0.00000 0.00002 0.00002 0.39566 D33 -0.90857 0.00000 0.00000 -0.00025 -0.00025 -0.90882 D34 -3.05418 0.00000 0.00000 -0.00026 -0.00026 -3.05445 D35 1.23578 0.00000 0.00000 -0.00028 -0.00028 1.23549 D36 1.21733 0.00000 0.00000 -0.00025 -0.00025 1.21709 D37 -0.92828 0.00000 0.00000 -0.00026 -0.00026 -0.92854 D38 -2.92150 0.00000 0.00000 -0.00028 -0.00028 -2.92179 D39 -3.08765 0.00000 0.00000 -0.00020 -0.00020 -3.08785 D40 1.04992 0.00000 0.00000 -0.00021 -0.00021 1.04971 D41 -0.94330 0.00000 0.00000 -0.00024 -0.00024 -0.94354 D42 -0.87090 0.00000 0.00000 -0.00023 -0.00023 -0.87113 D43 -0.39881 0.00000 0.00000 0.00005 0.00005 -0.39876 D44 -1.96778 0.00000 0.00000 -0.00014 -0.00014 -1.96792 D45 1.57508 0.00000 0.00000 0.00019 0.00019 1.57527 D46 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D47 1.78029 0.00000 0.00000 0.00013 0.00013 1.78043 D48 -1.78893 0.00000 0.00000 0.00046 0.00046 -1.78847 D49 1.78806 0.00000 0.00000 0.00041 0.00041 1.78847 D50 -2.71463 0.00000 0.00000 0.00034 0.00034 -2.71429 D51 -0.00067 0.00001 0.00000 0.00067 0.00067 0.00000 D52 -1.78048 0.00000 0.00000 0.00005 0.00005 -1.78043 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 2.71398 0.00000 0.00000 0.00031 0.00031 2.71429 D55 0.39874 0.00000 0.00000 0.00002 0.00002 0.39876 D56 -1.57542 0.00000 0.00000 0.00015 0.00015 -1.57527 D57 1.96808 0.00000 0.00000 -0.00016 -0.00016 1.96792 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.436583D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1149 -DE/DX = 0.0 ! ! R9 R(6,13) 2.2754 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,14) 2.1145 -DE/DX = 0.0 ! ! R13 R(9,15) 2.275 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1404 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.7138 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3427 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.7121 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.1409 -DE/DX = 0.0 ! ! A7 A(1,5,6) 121.7653 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.9604 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.9239 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3711 -DE/DX = 0.0 ! ! A11 A(6,5,11) 87.3881 -DE/DX = 0.0 ! ! A12 A(7,5,11) 102.0566 -DE/DX = 0.0 ! ! A13 A(5,6,13) 81.3617 -DE/DX = 0.0 ! ! A14 A(3,8,9) 121.7645 -DE/DX = 0.0 ! ! A15 A(3,8,10) 120.9551 -DE/DX = 0.0 ! ! A16 A(3,8,14) 99.9385 -DE/DX = 0.0 ! ! A17 A(9,8,10) 113.3638 -DE/DX = 0.0 ! ! A18 A(9,8,14) 87.3969 -DE/DX = 0.0 ! ! A19 A(10,8,14) 102.0667 -DE/DX = 0.0 ! ! A20 A(8,9,15) 81.3615 -DE/DX = 0.0 ! ! A21 A(5,11,12) 90.0666 -DE/DX = 0.0 ! ! A22 A(5,11,13) 89.6046 -DE/DX = 0.0 ! ! A23 A(5,11,14) 109.8831 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2064 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.6508 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.9062 -DE/DX = 0.0 ! ! A27 A(6,13,11) 79.3859 -DE/DX = 0.0 ! ! A28 A(8,14,11) 109.8935 -DE/DX = 0.0 ! ! A29 A(8,14,15) 89.6119 -DE/DX = 0.0 ! ! A30 A(8,14,16) 90.0833 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.8993 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.6467 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2033 -DE/DX = 0.0 ! ! A34 A(9,15,14) 79.3865 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0067 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) -169.7378 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.7514 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) 0.007 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -156.9703 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -0.6857 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 109.9389 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 33.4689 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -170.2465 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -59.6219 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) -33.4909 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) 170.2648 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 59.6196 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) 156.9485 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 0.7041 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -109.9411 -DE/DX = 0.0 ! ! D17 D(1,5,6,13) -122.7319 -DE/DX = 0.0 ! ! D18 D(7,5,6,13) 79.3367 -DE/DX = 0.0 ! ! D19 D(11,5,6,13) -22.6726 -DE/DX = 0.0 ! ! D20 D(1,5,11,12) -70.7795 -DE/DX = 0.0 ! ! D21 D(1,5,11,13) 175.014 -DE/DX = 0.0 ! ! D22 D(1,5,11,14) 52.0774 -DE/DX = 0.0 ! ! D23 D(6,5,11,12) 167.4168 -DE/DX = 0.0 ! ! D24 D(6,5,11,13) 53.2102 -DE/DX = 0.0 ! ! D25 D(6,5,11,14) -69.7264 -DE/DX = 0.0 ! ! D26 D(7,5,11,12) 54.069 -DE/DX = 0.0 ! ! D27 D(7,5,11,13) -60.1375 -DE/DX = 0.0 ! ! D28 D(7,5,11,14) 176.9259 -DE/DX = 0.0 ! ! D29 D(5,6,13,11) 49.9252 -DE/DX = 0.0 ! ! D30 D(3,8,9,15) 122.7507 -DE/DX = 0.0 ! ! D31 D(10,8,9,15) -79.355 -DE/DX = 0.0 ! ! D32 D(14,8,9,15) 22.6688 -DE/DX = 0.0 ! ! D33 D(3,8,14,11) -52.0573 -DE/DX = 0.0 ! ! D34 D(3,8,14,15) -174.9919 -DE/DX = 0.0 ! ! D35 D(3,8,14,16) 70.8047 -DE/DX = 0.0 ! ! D36 D(9,8,14,11) 69.7481 -DE/DX = 0.0 ! ! D37 D(9,8,14,15) -53.1865 -DE/DX = 0.0 ! ! D38 D(9,8,14,16) -167.3899 -DE/DX = 0.0 ! ! D39 D(10,8,14,11) -176.9094 -DE/DX = 0.0 ! ! D40 D(10,8,14,15) 60.156 -DE/DX = 0.0 ! ! D41 D(10,8,14,16) -54.0473 -DE/DX = 0.0 ! ! D42 D(8,9,15,14) -49.8989 -DE/DX = 0.0 ! ! D43 D(5,11,13,6) -22.8502 -DE/DX = 0.0 ! ! D44 D(12,11,13,6) -112.7455 -DE/DX = 0.0 ! ! D45 D(14,11,13,6) 90.2452 -DE/DX = 0.0 ! ! D46 D(5,11,14,8) -0.0119 -DE/DX = 0.0 ! ! D47 D(5,11,14,15) 102.0033 -DE/DX = 0.0 ! ! D48 D(5,11,14,16) -102.4981 -DE/DX = 0.0 ! ! D49 D(12,11,14,8) 102.448 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) -155.5368 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) -0.0381 -DE/DX = 0.0 ! ! D52 D(13,11,14,8) -102.0141 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0011 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) 155.4997 -DE/DX = 0.0 ! ! D55 D(8,14,15,9) 22.846 -DE/DX = 0.0 ! ! D56 D(11,14,15,9) -90.2648 -DE/DX = 0.0 ! ! D57 D(16,14,15,9) 112.7629 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C6H10|JEF15|27-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||diels -alder-tsopt1||0,1|C,-1.1259700664,-0.9068910239,-0.2882339398|H,-1.61 32151658,-1.5181387339,-1.0474092068|C,-1.3595380943,0.4847403581,-0.2 97267948|H,-2.0181099675,0.893795174,-1.0629864881|C,-0.146343939,-1.4 51846148,0.5162280452|H,0.0969997479,-1.0294897699,1.4861944564|H,0.14 38445927,-2.4891594911,0.4147875335|C,-0.6130762403,1.3297579391,0.498 0889525|H,-0.2474287183,1.0223714425,1.4728932574|H,-0.6774968967,2.40 36227916,0.3830737708|C,1.5506735545,-0.4422814197,-0.2412521072|H,1.4 868215399,-1.0187979972,-1.1561974334|H,2.1576410786,-0.8994462741,0.5 301233888|C,1.3218499692,0.9203806728,-0.2498470915|H,1.7446927244,1.5 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AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 13:57:28 2017.