Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 20808. 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 28-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition Stat es\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.64127 2.09702 0.19627 C -1.04856 0.90851 0.38872 C -1.559 -0.36154 -0.19471 C -2.70587 -0.45651 -0.88246 H 0.58657 1.71575 1.60688 H -1.28032 3.01826 0.62758 C 0.1644 0.78584 1.22164 C -0.72523 -1.56639 0.05139 H -3.0682 -1.38071 -1.30964 C 0.08859 -1.63943 1.15601 C 0.54608 -0.42344 1.74819 H -0.93977 -2.44717 -0.55628 H 0.50214 -2.58441 1.49536 H 1.29098 -0.47818 2.54457 H -2.53411 2.23137 -0.39538 H -3.36454 0.38062 -1.06541 S 1.40993 0.36587 -0.78642 O 2.76292 0.52602 -0.37112 O 0.67878 -0.82275 -1.18829 Add virtual bond connecting atoms O19 and C8 Dist= 3.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0793 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0795 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4765 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3406 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4857 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0808 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0915 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3731 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.374 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.0914 calculate D2E/DX2 analytically ! ! R14 R(8,19) 2.0152 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4278 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0918 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4243 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4522 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4284 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.6512 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.9167 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.2436 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.1523 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 115.6008 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.7164 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 115.7679 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5042 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.3785 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.5949 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0264 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.4914 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 121.1887 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 120.4955 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 120.5755 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 116.8675 calculate D2E/DX2 analytically ! ! A18 A(3,8,19) 89.4175 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 121.411 calculate D2E/DX2 analytically ! ! A20 A(10,8,19) 95.8264 calculate D2E/DX2 analytically ! ! A21 A(12,8,19) 95.2934 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 118.552 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.5392 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 119.307 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 120.129 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 120.8984 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 118.5828 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6153 calculate D2E/DX2 analytically ! ! A29 A(8,19,17) 118.8536 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.2475 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -0.0711 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -0.0079 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -179.3265 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -5.0571 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 176.1736 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.2962 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -4.473 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -4.244 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 160.4451 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 176.3879 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -18.923 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 179.5732 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -0.5738 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -1.7132 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) 178.1397 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) 26.4497 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) -165.6155 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,19) -69.9757 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,10) -152.3621 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,12) 15.5727 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,19) 111.2125 calculate D2E/DX2 analytically ! ! D23 D(2,7,11,10) 21.9254 calculate D2E/DX2 analytically ! ! D24 D(2,7,11,14) -165.3436 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,10) -173.9932 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,14) -1.2622 calculate D2E/DX2 analytically ! ! D27 D(3,8,10,11) -25.0258 calculate D2E/DX2 analytically ! ! D28 D(3,8,10,13) 163.9328 calculate D2E/DX2 analytically ! ! D29 D(12,8,10,11) 167.5939 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,13) -3.4475 calculate D2E/DX2 analytically ! ! D31 D(19,8,10,11) 67.7495 calculate D2E/DX2 analytically ! ! D32 D(19,8,10,13) -103.2919 calculate D2E/DX2 analytically ! ! D33 D(3,8,19,17) 67.8319 calculate D2E/DX2 analytically ! ! D34 D(10,8,19,17) -52.8522 calculate D2E/DX2 analytically ! ! D35 D(12,8,19,17) -175.2352 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,7) 0.5273 calculate D2E/DX2 analytically ! ! D37 D(8,10,11,14) -172.3705 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,7) 171.773 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,14) -1.1249 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,8) 108.394 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. 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 -1.641265 2.097025 0.196266 2 6 0 -1.048555 0.908512 0.388724 3 6 0 -1.558999 -0.361544 -0.194714 4 6 0 -2.705872 -0.456512 -0.882460 5 1 0 0.586568 1.715745 1.606879 6 1 0 -1.280315 3.018257 0.627579 7 6 0 0.164402 0.785843 1.221642 8 6 0 -0.725231 -1.566388 0.051385 9 1 0 -3.068197 -1.380714 -1.309643 10 6 0 0.088590 -1.639428 1.156007 11 6 0 0.546079 -0.423442 1.748192 12 1 0 -0.939773 -2.447174 -0.556278 13 1 0 0.502144 -2.584406 1.495362 14 1 0 1.290977 -0.478181 2.544572 15 1 0 -2.534111 2.231372 -0.395378 16 1 0 -3.364543 0.380617 -1.065406 17 16 0 1.409925 0.365871 -0.786415 18 8 0 2.762919 0.526017 -0.371119 19 8 0 0.678776 -0.822748 -1.188292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341979 0.000000 3 C 2.490822 1.487950 0.000000 4 C 2.969443 2.495175 1.340646 0.000000 5 H 2.664290 2.192978 3.487739 4.664297 0.000000 6 H 1.079344 2.135834 3.489539 4.048018 2.478067 7 C 2.455815 1.476504 2.508520 3.769504 1.091490 8 C 3.778982 2.518624 1.485726 2.454960 3.861706 9 H 4.049514 3.493417 2.135288 1.080701 5.608161 10 C 4.227834 2.893755 2.484348 3.655633 3.421762 11 C 3.680449 2.482964 2.865322 4.182895 2.144232 12 H 4.659201 3.487906 2.205453 2.681089 4.933443 13 H 5.310146 3.978667 3.470704 4.524747 4.302425 14 H 4.554588 3.470448 3.954700 5.264962 2.487724 15 H 1.079475 2.138142 2.777467 2.737055 3.743467 16 H 2.739993 2.785133 2.137498 1.080788 4.953277 17 S 3.643119 2.778405 3.113479 4.198252 2.868437 18 O 4.710290 3.905253 4.415638 5.579830 3.172449 19 O 3.978023 2.909968 2.491494 3.418114 3.776960 6 7 8 9 10 6 H 0.000000 7 C 2.724663 0.000000 8 C 4.653932 2.773795 0.000000 9 H 5.128382 4.642313 2.715946 0.000000 10 C 4.883356 2.427343 1.373983 4.013934 0.000000 11 C 4.054230 1.373063 2.408674 4.830084 1.427796 12 H 5.602537 3.851312 1.091360 2.497015 2.154508 13 H 5.943067 3.398172 2.151251 4.697261 1.085897 14 H 4.744627 2.148737 3.386041 5.888288 2.173095 15 H 1.799343 3.462121 4.230204 3.764079 4.926302 16 H 3.763954 4.224719 3.464682 1.802709 4.575957 17 S 4.033847 2.399999 2.999071 4.835070 3.088714 18 O 4.853493 3.058870 4.089481 6.206316 3.764745 19 O 4.678541 2.942775 2.015201 3.790232 2.551671 11 12 13 14 15 11 C 0.000000 12 H 3.407907 0.000000 13 H 2.176148 2.511411 0.000000 14 H 1.091829 4.297493 2.481790 0.000000 15 H 4.596792 4.945361 5.998788 5.533198 0.000000 16 H 4.884241 3.759671 5.504558 5.953431 2.136317 17 S 2.791680 3.672501 3.838581 3.438320 4.380459 18 O 3.210503 4.752271 4.274294 3.417057 5.564832 19 O 2.966478 2.378635 3.215064 3.798393 4.503222 16 17 18 19 16 H 0.000000 17 S 4.782635 0.000000 18 O 6.168384 1.424328 0.000000 19 O 4.220381 1.452205 2.613540 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.641265 2.097025 0.196266 2 6 0 -1.048555 0.908512 0.388724 3 6 0 -1.558999 -0.361544 -0.194714 4 6 0 -2.705872 -0.456512 -0.882460 5 1 0 0.586568 1.715745 1.606879 6 1 0 -1.280315 3.018257 0.627579 7 6 0 0.164402 0.785843 1.221642 8 6 0 -0.725231 -1.566388 0.051385 9 1 0 -3.068197 -1.380714 -1.309643 10 6 0 0.088590 -1.639428 1.156007 11 6 0 0.546079 -0.423442 1.748192 12 1 0 -0.939773 -2.447174 -0.556278 13 1 0 0.502144 -2.584406 1.495362 14 1 0 1.290977 -0.478181 2.544572 15 1 0 -2.534111 2.231372 -0.395378 16 1 0 -3.364543 0.380617 -1.065406 17 16 0 1.409925 0.365871 -0.786415 18 8 0 2.762919 0.526017 -0.371119 19 8 0 0.678776 -0.822748 -1.188292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5252979 0.9357451 0.8593747 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.101541806505 3.962802662746 0.370888752981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.981482026748 1.716838688874 0.734581665064 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 C3 Shell 3 SP 6 bf 9 - 12 -2.946081175424 -0.683219411968 -0.367956370454 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 C4 Shell 4 SP 6 bf 13 - 16 -5.113357038362 -0.862683119759 -1.667607959442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.108452498595 3.242288264318 3.036561002469 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.419445316602 5.703678909410 1.185952200534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 0.310674535226 1.485028081599 2.308568576215 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.370487790730 -2.960044462035 0.097103341123 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 27 - 27 -5.798051901189 -2.609171853273 -2.474866838067 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.167411032970 -3.098069919413 2.184536401483 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 C11 Shell 11 SP 6 bf 32 - 35 1.031939743538 -0.800189319645 3.303603871486 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 36 - 36 -1.775913263896 -4.624488820455 -1.051213309965 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 37 - 37 0.948914995957 -4.883819470194 2.825824413308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.439592969847 -0.903630910868 4.808543969193 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 H15 Shell 15 S 6 bf 39 - 39 -4.788776248354 4.216681546620 -0.747156375184 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 40 - 40 -6.358064983395 0.719261315339 -2.013325796549 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 S17 Shell 17 SPD 6 bf 41 - 49 2.664371969356 0.691396231416 -1.486109213009 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 5.221160061369 0.994028544395 -0.701313508926 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 1.282700800575 -1.554768280138 -2.245546682115 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.9305603041 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.534873540943E-02 A.U. after 20 cycles NFock= 19 Conv=0.78D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=3.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=8.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.50D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.73D-06 Max=8.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.83D-07 Max=4.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.00D-07 Max=9.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.19D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.88D-09 Max=4.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17498 -1.10980 -1.07875 -1.01747 -0.99424 Alpha occ. eigenvalues -- -0.90328 -0.84698 -0.77296 -0.74533 -0.71998 Alpha occ. eigenvalues -- -0.63455 -0.61015 -0.60086 -0.58264 -0.54635 Alpha occ. eigenvalues -- -0.54308 -0.52832 -0.52382 -0.51334 -0.49295 Alpha occ. eigenvalues -- -0.47588 -0.45546 -0.44278 -0.43642 -0.42841 Alpha occ. eigenvalues -- -0.40421 -0.37786 -0.34887 -0.31637 Alpha virt. eigenvalues -- -0.03183 -0.01486 0.01518 0.02684 0.04613 Alpha virt. eigenvalues -- 0.08264 0.10049 0.13387 0.13560 0.14953 Alpha virt. eigenvalues -- 0.16362 0.17503 0.18799 0.19485 0.20410 Alpha virt. eigenvalues -- 0.20968 0.21139 0.21309 0.21727 0.22109 Alpha virt. eigenvalues -- 0.22253 0.22714 0.23426 0.27938 0.28922 Alpha virt. eigenvalues -- 0.29424 0.30054 0.33131 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17498 -1.10980 -1.07875 -1.01747 -0.99424 1 1 C 1S 0.02159 -0.12817 -0.12923 -0.32229 -0.32858 2 1PX 0.01127 -0.03294 -0.02676 -0.01978 -0.08134 3 1PY -0.01504 0.07182 0.06217 0.10581 0.07152 4 1PZ 0.00237 -0.00825 -0.01069 0.00739 -0.04208 5 2 C 1S 0.07768 -0.29472 -0.24176 -0.29793 -0.32425 6 1PX 0.03012 -0.02314 -0.00167 0.13823 -0.06252 7 1PY -0.02197 0.06190 0.02786 -0.07095 -0.17726 8 1PZ 0.00243 -0.00021 -0.01136 0.09056 -0.07388 9 3 C 1S 0.06097 -0.30622 -0.23444 -0.31602 0.29644 10 1PX 0.03060 -0.05714 -0.00834 0.13315 -0.06992 11 1PY 0.00395 -0.00425 -0.01114 -0.09679 -0.18621 12 1PZ 0.01221 -0.03270 -0.02867 0.06944 -0.07653 13 4 C 1S 0.01346 -0.13609 -0.12909 -0.34409 0.30740 14 1PX 0.01194 -0.07065 -0.05420 -0.08656 0.08950 15 1PY 0.00147 -0.00700 -0.00823 -0.04122 -0.04695 16 1PZ 0.00611 -0.04215 -0.03803 -0.05651 0.04321 17 5 H 1S 0.03765 -0.07178 -0.07541 0.03711 -0.16419 18 6 H 1S 0.00773 -0.04095 -0.04401 -0.10826 -0.14566 19 7 C 1S 0.11556 -0.25429 -0.21753 0.14464 -0.35249 20 1PX 0.01324 0.05300 0.03408 0.09518 0.04856 21 1PY -0.03796 0.08105 0.05108 -0.14105 -0.03224 22 1PZ -0.03108 0.02960 0.00768 0.08246 0.01511 23 8 C 1S 0.06979 -0.28643 -0.18446 0.11270 0.37659 24 1PX 0.02358 -0.01970 0.01863 0.12457 -0.04633 25 1PY 0.03173 -0.08518 -0.04223 -0.04535 0.01428 26 1PZ 0.01402 -0.04248 -0.05149 0.11673 -0.00342 27 9 H 1S 0.00377 -0.04505 -0.04313 -0.11799 0.14028 28 10 C 1S 0.08099 -0.25479 -0.18258 0.34926 0.17158 29 1PX 0.00227 0.03403 0.02667 0.02307 -0.07894 30 1PY 0.03933 -0.08771 -0.06094 0.08370 -0.04588 31 1PZ -0.01865 0.05246 0.01651 0.00776 -0.10124 32 11 C 1S 0.10567 -0.25066 -0.20748 0.38426 -0.13908 33 1PX -0.00820 0.06200 0.04377 -0.02474 0.00253 34 1PY 0.01386 -0.00672 -0.01654 -0.03587 -0.13549 35 1PZ -0.04651 0.07925 0.04909 -0.05408 0.00245 36 12 H 1S 0.01643 -0.08927 -0.05739 0.02316 0.17285 37 13 H 1S 0.02115 -0.07092 -0.05329 0.12977 0.06824 38 14 H 1S 0.03129 -0.06945 -0.06510 0.14736 -0.05821 39 15 H 1S 0.00563 -0.04511 -0.04710 -0.14374 -0.10069 40 16 H 1S 0.00411 -0.04683 -0.04785 -0.15080 0.09043 41 17 S 1S 0.61849 0.07316 0.08563 -0.03498 -0.01755 42 1PX 0.12756 0.29240 -0.24631 -0.00398 0.04455 43 1PY -0.16968 0.11842 -0.22821 0.00829 -0.01647 44 1PZ 0.04138 0.04655 -0.15013 0.03986 -0.02220 45 1D 0 -0.04757 -0.00984 -0.01027 0.00654 -0.00587 46 1D+1 0.04610 0.02275 -0.00015 -0.00644 0.00534 47 1D-1 0.02686 -0.00440 0.02385 -0.00585 -0.00357 48 1D+2 0.03552 0.04712 -0.05331 -0.00188 0.00625 49 1D-2 0.05866 -0.00921 0.03725 -0.00580 0.00313 50 18 O 1S 0.46075 0.43383 -0.36517 -0.02643 0.06510 51 1PX -0.24751 -0.14205 0.09609 0.00855 -0.00686 52 1PY -0.05810 -0.00869 -0.01440 0.00141 -0.00631 53 1PZ -0.07330 -0.05272 0.01585 0.01349 -0.01202 54 19 O 1S 0.40246 -0.29453 0.56126 -0.05456 0.02819 55 1PX 0.13178 0.01691 0.10446 -0.01523 -0.03400 56 1PY 0.17470 -0.06257 0.15819 -0.03035 -0.02896 57 1PZ 0.08624 -0.05976 0.02551 0.02272 0.02026 6 7 8 9 10 O O O O O Eigenvalues -- -0.90328 -0.84698 -0.77296 -0.74533 -0.71998 1 1 C 1S -0.32403 0.31831 0.18332 -0.04136 0.24008 2 1PX -0.02439 -0.07448 0.01592 0.03510 -0.13546 3 1PY 0.02492 0.05320 0.17954 0.00387 0.16880 4 1PZ -0.00923 -0.03609 0.04371 0.00925 -0.06846 5 2 C 1S -0.13798 -0.14387 -0.22296 -0.00389 -0.20203 6 1PX 0.08106 -0.17865 0.12755 0.08474 -0.14625 7 1PY -0.15059 0.19247 0.24808 0.03771 -0.01080 8 1PZ 0.03779 -0.07008 0.13234 0.02082 -0.11534 9 3 C 1S 0.12376 -0.15685 -0.22842 -0.09422 0.18989 10 1PX -0.18169 -0.21444 -0.07243 -0.04924 0.08695 11 1PY 0.01541 0.05546 -0.27576 0.00207 -0.16624 12 1PZ -0.10568 -0.10398 -0.11553 -0.01517 -0.00281 13 4 C 1S 0.36503 0.26947 0.17185 0.10938 -0.22649 14 1PX 0.02296 -0.08299 -0.10574 -0.07704 0.19306 15 1PY -0.00091 0.04213 -0.12199 -0.00848 -0.04321 16 1PZ 0.01314 -0.03634 -0.09321 -0.04154 0.09511 17 5 H 1S 0.11817 -0.09895 0.24721 0.03384 -0.06861 18 6 H 1S -0.14386 0.15093 0.18943 -0.00922 0.15999 19 7 C 1S 0.27655 -0.23527 0.27698 0.03582 -0.13556 20 1PX 0.11166 0.09013 0.11302 -0.00096 0.18627 21 1PY -0.10360 -0.07008 0.14583 0.07816 -0.15131 22 1PZ 0.10447 0.09336 0.10467 -0.10941 0.12716 23 8 C 1S -0.32510 -0.19195 0.26334 0.00462 0.13046 24 1PX -0.10729 0.09795 -0.01734 0.03132 -0.18578 25 1PY 0.08112 -0.09051 -0.17972 -0.07613 0.12076 26 1PZ -0.09727 0.09170 -0.09693 0.10968 -0.14454 27 9 H 1S 0.16069 0.12794 0.18423 0.08127 -0.14972 28 10 C 1S -0.27133 0.30651 -0.10200 0.11406 -0.23467 29 1PX 0.09996 0.14010 -0.09914 -0.02936 -0.01135 30 1PY 0.11397 0.01392 -0.09910 -0.08378 0.14878 31 1PZ 0.14929 0.15925 -0.15739 -0.04015 0.01482 32 11 C 1S 0.28581 0.28252 -0.06801 -0.14230 0.20215 33 1PX 0.03634 0.06163 0.02297 -0.02136 0.10635 34 1PY 0.18925 -0.22042 0.22810 -0.03470 0.08811 35 1PZ 0.02868 0.06155 0.00806 -0.07479 0.08790 36 12 H 1S -0.13971 -0.08165 0.24218 -0.00456 0.06931 37 13 H 1S -0.12992 0.18956 -0.04669 0.08027 -0.18531 38 14 H 1S 0.14648 0.18298 -0.02475 -0.10552 0.17242 39 15 H 1S -0.12793 0.20347 0.08469 -0.03509 0.20663 40 16 H 1S 0.15330 0.18227 0.07946 0.07808 -0.19763 41 17 S 1S 0.02731 -0.02547 -0.05106 0.48521 0.17940 42 1PX -0.02734 0.03332 0.00334 -0.06445 -0.00550 43 1PY 0.00399 -0.04203 0.01248 0.04765 0.00947 44 1PZ 0.02013 -0.04175 0.03771 0.00732 -0.00187 45 1D 0 0.00682 -0.00161 0.00295 0.00797 0.00263 46 1D+1 -0.00246 0.00532 -0.00221 -0.00832 0.00118 47 1D-1 0.00365 0.00392 -0.00145 -0.00045 -0.00422 48 1D+2 -0.00532 -0.00825 -0.00047 -0.01017 0.00185 49 1D-2 -0.00093 0.00302 -0.00284 -0.00533 0.00069 50 18 O 1S -0.06007 0.00034 0.03719 -0.47133 -0.18305 51 1PX -0.00371 0.01004 0.01392 -0.23778 -0.10770 52 1PY 0.00190 -0.01131 0.00808 -0.01622 -0.01397 53 1PZ 0.01057 -0.00951 0.02058 -0.06263 -0.02994 54 19 O 1S -0.02953 0.03787 0.09794 -0.47479 -0.16982 55 1PX 0.03025 0.06575 -0.05120 0.15078 0.01037 56 1PY 0.03864 0.00334 -0.07905 0.23884 0.08965 57 1PZ -0.02675 -0.03098 0.01090 0.07393 0.03497 11 12 13 14 15 O O O O O Eigenvalues -- -0.63455 -0.61015 -0.60086 -0.58264 -0.54635 1 1 C 1S 0.09141 -0.04073 0.03555 0.00213 0.00093 2 1PX -0.16436 -0.21301 -0.14988 0.03644 0.02619 3 1PY 0.20326 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.46187 52 1PY 0.00000 1.65904 53 1PZ 0.00000 0.00000 1.62037 54 19 O 1S 0.00000 0.00000 0.00000 1.88505 55 1PX 0.00000 0.00000 0.00000 0.00000 1.56069 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.58105 57 1PZ 0.00000 1.58816 Gross orbital populations: 1 1 1 C 1S 1.12142 2 1PX 1.11054 3 1PY 1.06266 4 1PZ 1.10086 5 2 C 1S 1.08652 6 1PX 0.93611 7 1PY 0.94681 8 1PZ 0.94075 9 3 C 1S 1.09808 10 1PX 0.96321 11 1PY 0.96439 12 1PZ 0.96756 13 4 C 1S 1.12360 14 1PX 1.03909 15 1PY 1.14828 16 1PZ 1.02377 17 5 H 1S 0.83153 18 6 H 1S 0.83945 19 7 C 1S 1.11968 20 1PX 1.05199 21 1PY 1.06692 22 1PZ 1.07625 23 8 C 1S 1.12453 24 1PX 0.88033 25 1PY 1.00270 26 1PZ 0.91834 27 9 H 1S 0.84158 28 10 C 1S 1.10442 29 1PX 1.10577 30 1PY 1.06122 31 1PZ 1.05151 32 11 C 1S 1.11112 33 1PX 0.98208 34 1PY 0.95824 35 1PZ 0.97095 36 12 H 1S 0.85314 37 13 H 1S 0.83144 38 14 H 1S 0.85282 39 15 H 1S 0.83829 40 16 H 1S 0.84073 41 17 S 1S 1.88344 42 1PX 0.79205 43 1PY 0.86523 44 1PZ 0.79931 45 1D 0 0.06078 46 1D+1 0.09514 47 1D-1 0.04346 48 1D+2 0.10835 49 1D-2 0.17295 50 18 O 1S 1.87437 51 1PX 1.46187 52 1PY 1.65904 53 1PZ 1.62037 54 19 O 1S 1.88505 55 1PX 1.56069 56 1PY 1.58105 57 1PZ 1.58816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.395482 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.910197 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993228 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.334741 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.831525 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839446 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.314848 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.925892 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.841578 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.322920 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.022399 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853145 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 0.831442 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852819 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838286 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840727 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820728 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.615653 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.614945 Mulliken charges: 1 1 C -0.395482 2 C 0.089803 3 C 0.006772 4 C -0.334741 5 H 0.168475 6 H 0.160554 7 C -0.314848 8 C 0.074108 9 H 0.158422 10 C -0.322920 11 C -0.022399 12 H 0.146855 13 H 0.168558 14 H 0.147181 15 H 0.161714 16 H 0.159273 17 S 1.179272 18 O -0.615653 19 O -0.614945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073213 2 C 0.089803 3 C 0.006772 4 C -0.017046 7 C -0.146373 8 C 0.220963 10 C -0.154362 11 C 0.124782 17 S 1.179272 18 O -0.615653 19 O -0.614945 APT charges: 1 1 C -0.395482 2 C 0.089803 3 C 0.006772 4 C -0.334741 5 H 0.168475 6 H 0.160554 7 C -0.314848 8 C 0.074108 9 H 0.158422 10 C -0.322920 11 C -0.022399 12 H 0.146855 13 H 0.168558 14 H 0.147181 15 H 0.161714 16 H 0.159273 17 S 1.179272 18 O -0.615653 19 O -0.614945 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.073213 2 C 0.089803 3 C 0.006772 4 C -0.017046 7 C -0.146373 8 C 0.220963 10 C -0.154362 11 C 0.124782 17 S 1.179272 18 O -0.615653 19 O -0.614945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1478 Y= 0.4278 Z= 0.0398 Tot= 2.1904 N-N= 3.469305603041D+02 E-N=-6.221006676713D+02 KE=-3.449758958325D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174979 -0.920720 2 O -1.109802 -1.022421 3 O -1.078752 -0.941873 4 O -1.017474 -1.024073 5 O -0.994238 -1.004958 6 O -0.903276 -0.911427 7 O -0.846983 -0.861065 8 O -0.772958 -0.775600 9 O -0.745335 -0.632556 10 O -0.719976 -0.715471 11 O -0.634552 -0.628342 12 O -0.610148 -0.580504 13 O -0.600862 -0.610286 14 O -0.582641 -0.484268 15 O -0.546348 -0.391236 16 O -0.543078 -0.451636 17 O -0.528318 -0.523399 18 O -0.523820 -0.445640 19 O -0.513345 -0.526752 20 O -0.492950 -0.480863 21 O -0.475878 -0.394473 22 O -0.455463 -0.441308 23 O -0.442777 -0.363155 24 O -0.436419 -0.381373 25 O -0.428407 -0.358287 26 O -0.404209 -0.395872 27 O -0.377861 -0.364955 28 O -0.348867 -0.269411 29 O -0.316367 -0.346873 30 V -0.031830 -0.303193 31 V -0.014860 -0.149901 32 V 0.015184 -0.144061 33 V 0.026845 -0.276368 34 V 0.046132 -0.213747 35 V 0.082638 -0.216799 36 V 0.100493 -0.061522 37 V 0.133867 -0.220712 38 V 0.135600 -0.222703 39 V 0.149530 -0.240222 40 V 0.163620 -0.189297 41 V 0.175033 -0.210880 42 V 0.187985 -0.234178 43 V 0.194847 -0.214085 44 V 0.204102 -0.189638 45 V 0.209682 -0.236026 46 V 0.211393 -0.245982 47 V 0.213090 -0.230408 48 V 0.217275 -0.232133 49 V 0.221094 -0.236618 50 V 0.222527 -0.239401 51 V 0.227139 -0.244784 52 V 0.234258 -0.246877 53 V 0.279380 -0.066732 54 V 0.289218 -0.126365 55 V 0.294236 -0.102614 56 V 0.300539 -0.108644 57 V 0.331305 -0.044081 Total kinetic energy from orbitals=-3.449758958325D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.430 13.167 97.267 27.535 3.696 63.385 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 0.000008905 0.000006099 0.000006392 2 6 -0.000025388 0.000008607 -0.000015499 3 6 -0.000015027 0.000006220 -0.000002378 4 6 -0.000001837 0.000013592 -0.000000581 5 1 -0.000005538 -0.000010158 0.000000761 6 1 -0.000005492 -0.000005247 -0.000000839 7 6 -0.001862200 0.000648189 0.003029773 8 6 -0.006343749 -0.003388548 0.005616273 9 1 -0.000003108 -0.000003467 0.000003009 10 6 -0.000028239 -0.000069604 -0.000004769 11 6 0.000033320 0.000049939 0.000036654 12 1 -0.000008231 0.000003578 0.000005355 13 1 0.000006131 0.000007648 0.000005106 14 1 -0.000009285 -0.000008914 -0.000005439 15 1 -0.000003456 0.000000383 -0.000000504 16 1 0.000002976 -0.000003136 -0.000001724 17 16 0.001853461 -0.000635251 -0.003042601 18 8 0.000000042 -0.000016020 -0.000002090 19 8 0.006406716 0.003396090 -0.005626898 ------------------------------------------------------------------- Cartesian Forces: Max 0.006406716 RMS 0.001843368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012102283 RMS 0.001954452 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02464 0.00189 0.00770 0.01059 0.01164 Eigenvalues --- 0.01706 0.01830 0.01939 0.01978 0.02081 Eigenvalues --- 0.02370 0.02861 0.03909 0.04410 0.04511 Eigenvalues --- 0.04679 0.06802 0.07832 0.08527 0.08553 Eigenvalues --- 0.08666 0.10180 0.10503 0.10688 0.10802 Eigenvalues --- 0.10959 0.13828 0.14060 0.14854 0.15582 Eigenvalues --- 0.17899 0.19133 0.25994 0.26316 0.26850 Eigenvalues --- 0.26933 0.27247 0.27930 0.27944 0.28093 Eigenvalues --- 0.30159 0.36961 0.37843 0.39065 0.45825 Eigenvalues --- 0.49683 0.57048 0.60339 0.72515 0.75588 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R14 D23 D12 D27 D17 1 -0.76842 0.21615 -0.21221 -0.19631 0.18450 D24 D10 D28 D20 R19 1 0.17725 -0.17346 -0.15717 0.14810 0.14311 RFO step: Lambda0=3.774248156D-03 Lambda=-1.04213679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05202018 RMS(Int)= 0.00184541 Iteration 2 RMS(Cart)= 0.00254393 RMS(Int)= 0.00067800 Iteration 3 RMS(Cart)= 0.00000375 RMS(Int)= 0.00067799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53597 0.00000 0.00000 -0.00137 -0.00137 2.53460 R2 2.03967 -0.00001 0.00000 -0.00022 -0.00022 2.03945 R3 2.03991 0.00000 0.00000 -0.00049 -0.00049 2.03942 R4 2.81182 0.00056 0.00000 0.00006 0.00001 2.81183 R5 2.79019 0.00022 0.00000 0.00231 0.00244 2.79263 R6 2.53345 0.00000 0.00000 -0.00197 -0.00197 2.53148 R7 2.80762 0.00043 0.00000 0.00802 0.00784 2.81545 R8 2.04223 0.00000 0.00000 0.00024 0.00024 2.04247 R9 2.04239 0.00000 0.00000 0.00089 0.00089 2.04328 R10 2.06262 -0.00001 0.00000 0.00005 0.00005 2.06266 R11 2.59471 0.00009 0.00000 0.03054 0.03067 2.62538 R12 2.59645 0.00053 0.00000 0.03159 0.03152 2.62797 R13 2.06237 0.00000 0.00000 0.00020 0.00020 2.06257 R14 3.80818 0.01210 0.00000 -0.20788 -0.20788 3.60030 R15 2.69814 0.00064 0.00000 -0.03450 -0.03444 2.66370 R16 2.05205 0.00000 0.00000 -0.00133 -0.00133 2.05072 R17 2.06326 -0.00001 0.00000 0.00064 0.00064 2.06390 R18 2.69159 0.00000 0.00000 0.01141 0.01141 2.70300 R19 2.74427 -0.00044 0.00000 0.04064 0.04064 2.78491 A1 2.15423 0.00000 0.00000 -0.00041 -0.00041 2.15382 A2 2.15812 0.00000 0.00000 0.00041 0.00041 2.15853 A3 1.97077 0.00000 0.00000 -0.00001 -0.00001 1.97076 A4 2.15101 -0.00010 0.00000 0.00214 0.00278 2.15379 A5 2.11451 -0.00011 0.00000 0.00719 0.00784 2.12235 A6 2.01762 0.00021 0.00000 -0.00927 -0.01058 2.00703 A7 2.15926 -0.00040 0.00000 0.00731 0.00809 2.16735 A8 2.02053 0.00069 0.00000 -0.01003 -0.01161 2.00892 A9 2.10320 -0.00031 0.00000 0.00280 0.00358 2.10678 A10 2.15336 0.00000 0.00000 0.00158 0.00158 2.15494 A11 2.15714 0.00000 0.00000 -0.00181 -0.00181 2.15533 A12 1.97268 0.00000 0.00000 0.00023 0.00023 1.97291 A13 2.03316 0.00025 0.00000 0.00108 -0.00066 2.03250 A14 2.11514 -0.00046 0.00000 -0.01880 -0.02194 2.09320 A15 2.10304 0.00029 0.00000 -0.01003 -0.01145 2.09160 A16 2.10444 -0.00134 0.00000 -0.02301 -0.02580 2.07864 A17 2.03972 0.00049 0.00000 0.00800 0.00742 2.04714 A18 1.56063 0.00224 0.00000 0.03498 0.03566 1.59629 A19 2.11902 0.00058 0.00000 -0.00244 -0.00301 2.11601 A20 1.67249 0.00246 0.00000 0.04294 0.04354 1.71603 A21 1.66318 -0.00353 0.00000 0.00290 0.00263 1.66581 A22 2.06912 0.00076 0.00000 -0.01124 -0.01288 2.05624 A23 2.12126 -0.00049 0.00000 -0.00839 -0.00763 2.11363 A24 2.08230 -0.00013 0.00000 0.01761 0.01836 2.10066 A25 2.09665 0.00024 0.00000 -0.00642 -0.00788 2.08877 A26 2.11008 -0.00003 0.00000 -0.01020 -0.00954 2.10054 A27 2.06966 -0.00012 0.00000 0.01462 0.01524 2.08490 A28 2.27967 -0.00004 0.00000 -0.04068 -0.04068 2.23899 A29 2.07439 0.00984 0.00000 0.01779 0.01779 2.09218 D1 3.12846 -0.00034 0.00000 -0.00009 -0.00014 3.12831 D2 -0.00124 0.00034 0.00000 -0.00647 -0.00641 -0.00765 D3 -0.00014 -0.00034 0.00000 0.00083 0.00077 0.00063 D4 -3.12984 0.00034 0.00000 -0.00555 -0.00550 -3.13533 D5 -0.08826 -0.00072 0.00000 -0.00207 -0.00196 -0.09022 D6 3.07481 -0.00004 0.00000 -0.00598 -0.00567 3.06914 D7 3.04204 -0.00137 0.00000 0.00408 0.00404 3.04608 D8 -0.07807 -0.00068 0.00000 0.00018 0.00033 -0.07774 D9 -0.07407 -0.00023 0.00000 0.01346 0.01363 -0.06044 D10 2.80029 0.00017 0.00000 -0.10190 -0.10152 2.69877 D11 3.07855 0.00040 0.00000 0.00748 0.00779 3.08634 D12 -0.33027 0.00080 0.00000 -0.10788 -0.10737 -0.43764 D13 3.13414 0.00036 0.00000 -0.00123 -0.00113 3.13301 D14 -0.01001 0.00036 0.00000 -0.00279 -0.00269 -0.01270 D15 -0.02990 -0.00035 0.00000 0.00270 0.00260 -0.02730 D16 3.10913 -0.00035 0.00000 0.00114 0.00104 3.11017 D17 0.46163 0.00016 0.00000 0.10793 0.10739 0.56902 D18 -2.89054 -0.00114 0.00000 0.01719 0.01687 -2.87367 D19 -1.22131 -0.00395 0.00000 0.03853 0.03867 -1.18263 D20 -2.65922 0.00082 0.00000 0.10410 0.10375 -2.55547 D21 0.27179 -0.00048 0.00000 0.01336 0.01323 0.28503 D22 1.94102 -0.00329 0.00000 0.03470 0.03504 1.97606 D23 0.38267 -0.00073 0.00000 0.11345 0.11310 0.49577 D24 -2.88579 0.00003 0.00000 0.09592 0.09561 -2.79018 D25 -3.03675 -0.00033 0.00000 -0.00489 -0.00441 -3.04117 D26 -0.02203 0.00043 0.00000 -0.02242 -0.02190 -0.04393 D27 -0.43678 -0.00009 0.00000 -0.11061 -0.11004 -0.54682 D28 2.86117 -0.00108 0.00000 -0.09727 -0.09676 2.76441 D29 2.92507 0.00130 0.00000 -0.01680 -0.01695 2.90812 D30 -0.06017 0.00031 0.00000 -0.00346 -0.00367 -0.06384 D31 1.18245 0.00382 0.00000 -0.04711 -0.04736 1.13509 D32 -1.80278 0.00283 0.00000 -0.03377 -0.03408 -1.83686 D33 1.18389 -0.00026 0.00000 0.02366 0.02363 1.20752 D34 -0.92244 0.00072 0.00000 0.04079 0.04092 -0.88152 D35 -3.05843 0.00034 0.00000 0.03527 0.03516 -3.02327 D36 0.00920 0.00052 0.00000 -0.00031 -0.00030 0.00890 D37 -3.00843 -0.00024 0.00000 0.01856 0.01880 -2.98963 D38 2.99800 0.00145 0.00000 -0.01566 -0.01583 2.98217 D39 -0.01963 0.00070 0.00000 0.00322 0.00327 -0.01636 D40 1.89183 0.00000 0.00000 -0.04929 -0.04929 1.84254 Item Value Threshold Converged? Maximum Force 0.012102 0.000450 NO RMS Force 0.001954 0.000300 NO Maximum Displacement 0.164867 0.001800 NO RMS Displacement 0.052820 0.001200 NO Predicted change in Energy= 1.603397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656066 2.100722 0.205902 2 6 0 -1.041820 0.918736 0.362665 3 6 0 -1.553450 -0.353340 -0.215323 4 6 0 -2.720866 -0.470344 -0.861839 5 1 0 0.633096 1.719072 1.531649 6 1 0 -1.291396 3.021380 0.635018 7 6 0 0.207596 0.792621 1.141721 8 6 0 -0.675751 -1.539426 -0.009010 9 1 0 -3.077947 -1.399012 -1.284042 10 6 0 0.084698 -1.624191 1.152230 11 6 0 0.537385 -0.421399 1.731236 12 1 0 -0.872971 -2.420663 -0.622050 13 1 0 0.453706 -2.579125 1.512202 14 1 0 1.251827 -0.458146 2.556497 15 1 0 -2.571573 2.230168 -0.350687 16 1 0 -3.404905 0.353457 -1.012030 17 16 0 1.423883 0.373040 -0.738754 18 8 0 2.780049 0.438773 -0.288825 19 8 0 0.658024 -0.813600 -1.159660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341254 0.000000 3 C 2.492063 1.487955 0.000000 4 C 2.980646 2.499629 1.339602 0.000000 5 H 2.672737 2.193719 3.482496 4.665982 0.000000 6 H 1.079230 2.134849 3.490056 4.059077 2.490707 7 C 2.461731 1.477794 2.501215 3.766328 1.091515 8 C 3.775960 2.512908 1.489873 2.460234 3.834646 9 H 4.060765 3.497057 2.135341 1.080826 5.605568 10 C 4.219096 2.891182 2.483706 3.641295 3.409121 11 C 3.674093 2.482506 2.857501 4.164449 2.151885 12 H 4.662795 3.485650 2.214115 2.697399 4.903474 13 H 5.297029 3.974049 3.459355 4.490093 4.301982 14 H 4.530888 3.459700 3.945067 5.240941 2.484637 15 H 1.079213 2.137491 2.780182 2.752514 3.751574 16 H 2.755854 2.791683 2.135928 1.081256 4.963935 17 S 3.655591 2.755104 3.109039 4.231477 2.755336 18 O 4.762976 3.906595 4.405912 5.604900 3.092361 19 O 3.963968 2.864948 2.448312 3.409314 3.695699 6 7 8 9 10 6 H 0.000000 7 C 2.733330 0.000000 8 C 4.647015 2.746438 0.000000 9 H 5.139496 4.634907 2.723227 0.000000 10 C 4.872626 2.419957 1.390664 3.998556 0.000000 11 C 4.049551 1.389292 2.397945 4.808144 1.409569 12 H 5.600994 3.821480 1.091464 2.518714 2.167848 13 H 5.931315 3.400955 2.161188 4.656631 1.085193 14 H 4.718810 2.157876 3.386230 5.863609 2.166523 15 H 1.799023 3.466642 4.233288 3.781337 4.916363 16 H 3.781204 4.228672 3.469486 1.803341 4.557679 17 S 4.034067 2.278506 2.932322 4.868673 3.059112 18 O 4.909176 2.964656 3.991756 6.219648 3.687462 19 O 4.661350 2.842391 1.905196 3.783603 2.516067 11 12 13 14 15 11 C 0.000000 12 H 3.394719 0.000000 13 H 2.170428 2.517978 0.000000 14 H 1.092170 4.297605 2.495216 0.000000 15 H 4.585938 4.958742 5.979295 5.504284 0.000000 16 H 4.864931 3.776045 5.464491 5.922689 2.157281 17 S 2.741872 3.618554 3.837098 3.402815 4.423030 18 O 3.138484 4.651018 4.214650 3.351982 5.643827 19 O 2.919872 2.283773 3.208998 3.780049 4.511016 16 17 18 19 16 H 0.000000 17 S 4.836554 0.000000 18 O 6.227677 1.430364 0.000000 19 O 4.229800 1.473709 2.613385 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.689987 2.082897 0.161950 2 6 0 -1.054287 0.916292 0.346012 3 6 0 -1.557597 -0.382374 -0.177587 4 6 0 -2.735923 -0.538921 -0.795304 5 1 0 0.631296 1.781205 1.451968 6 1 0 -1.331117 3.023088 0.551811 7 6 0 0.212502 0.835664 1.102728 8 6 0 -0.657460 -1.547444 0.050641 9 1 0 -3.086941 -1.486764 -1.178143 10 6 0 0.127633 -1.580927 1.198009 11 6 0 0.573123 -0.352341 1.726210 12 1 0 -0.853284 -2.452056 -0.527825 13 1 0 0.518752 -2.517323 1.582500 14 1 0 1.304655 -0.350062 2.537191 15 1 0 -2.618514 2.179477 -0.379540 16 1 0 -3.435662 0.268935 -0.959161 17 16 0 1.396782 0.369966 -0.787297 18 8 0 2.760607 0.471346 -0.368197 19 8 0 0.641178 -0.841725 -1.151554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5730080 0.9448748 0.8594490 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2144365767 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.016273 -0.005829 -0.005366 Ang= 2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.628587998955E-02 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0002 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 0.000064118 -0.000196382 -0.000018669 2 6 -0.000869376 0.000236112 -0.000004689 3 6 -0.001165811 0.000288716 -0.000204367 4 6 0.000112353 0.000101216 0.000116228 5 1 -0.000205826 0.000303573 0.000559994 6 1 0.000006949 0.000006390 0.000012185 7 6 0.001072305 0.003348987 -0.003242040 8 6 0.000322116 0.001594079 -0.005247384 9 1 -0.000001688 0.000001157 0.000022463 10 6 0.003703252 0.001521358 0.003984754 11 6 0.000552630 -0.005652809 0.001016800 12 1 -0.000334055 -0.000380381 0.000034592 13 1 -0.000254724 -0.000023729 0.000317106 14 1 -0.000304999 -0.000028835 0.000201115 15 1 0.000016663 0.000006198 -0.000061073 16 1 0.000027748 0.000007615 -0.000051028 17 16 0.000719666 0.003891053 0.002016670 18 8 0.000532399 0.000071702 0.000448644 19 8 -0.003993720 -0.005096019 0.000098699 ------------------------------------------------------------------- Cartesian Forces: Max 0.005652809 RMS 0.001795658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004848712 RMS 0.001155147 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04712 0.00196 0.00805 0.01071 0.01274 Eigenvalues --- 0.01711 0.01830 0.01939 0.01981 0.02076 Eigenvalues --- 0.02368 0.02858 0.04073 0.04410 0.04520 Eigenvalues --- 0.04688 0.06816 0.07805 0.08527 0.08555 Eigenvalues --- 0.08671 0.10161 0.10479 0.10686 0.10800 Eigenvalues --- 0.10927 0.13796 0.14052 0.14853 0.15567 Eigenvalues --- 0.17893 0.19113 0.25993 0.26311 0.26850 Eigenvalues --- 0.26933 0.27242 0.27920 0.27943 0.28093 Eigenvalues --- 0.29858 0.36932 0.37808 0.39062 0.45819 Eigenvalues --- 0.49682 0.57001 0.60279 0.72468 0.75588 Eigenvalues --- 0.77071 Eigenvectors required to have negative eigenvalues: R14 D23 D12 D24 R19 1 -0.76747 0.20717 -0.20015 0.17576 0.17564 D27 D17 D10 D28 R15 1 -0.17551 0.16657 -0.16243 -0.14991 -0.13576 RFO step: Lambda0=7.450378703D-04 Lambda=-3.45954102D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01803041 RMS(Int)= 0.00017516 Iteration 2 RMS(Cart)= 0.00024689 RMS(Int)= 0.00006874 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53460 -0.00019 0.00000 0.00034 0.00034 2.53494 R2 2.03945 0.00001 0.00000 0.00012 0.00012 2.03957 R3 2.03942 0.00002 0.00000 0.00020 0.00020 2.03962 R4 2.81183 0.00022 0.00000 0.00013 0.00013 2.81195 R5 2.79263 0.00108 0.00000 0.00002 0.00003 2.79265 R6 2.53148 -0.00017 0.00000 0.00053 0.00053 2.53201 R7 2.81545 0.00070 0.00000 -0.00280 -0.00282 2.81263 R8 2.04247 -0.00001 0.00000 0.00000 0.00000 2.04247 R9 2.04328 0.00000 0.00000 -0.00021 -0.00021 2.04307 R10 2.06266 0.00038 0.00000 0.00034 0.00034 2.06300 R11 2.62538 0.00431 0.00000 -0.00408 -0.00407 2.62131 R12 2.62797 0.00429 0.00000 -0.00545 -0.00547 2.62251 R13 2.06257 0.00035 0.00000 0.00023 0.00023 2.06280 R14 3.60030 -0.00390 0.00000 0.08882 0.08882 3.68911 R15 2.66370 -0.00241 0.00000 0.00637 0.00638 2.67008 R16 2.05072 0.00004 0.00000 0.00051 0.00051 2.05123 R17 2.06390 -0.00005 0.00000 -0.00045 -0.00045 2.06345 R18 2.70300 0.00065 0.00000 -0.00191 -0.00191 2.70109 R19 2.78491 0.00455 0.00000 -0.00629 -0.00629 2.77862 A1 2.15382 -0.00001 0.00000 0.00010 0.00010 2.15392 A2 2.15853 0.00000 0.00000 -0.00002 -0.00002 2.15850 A3 1.97076 0.00001 0.00000 -0.00007 -0.00007 1.97069 A4 2.15379 -0.00024 0.00000 -0.00169 -0.00160 2.15219 A5 2.12235 -0.00010 0.00000 -0.00305 -0.00297 2.11938 A6 2.00703 0.00033 0.00000 0.00474 0.00457 2.01160 A7 2.16735 0.00010 0.00000 -0.00298 -0.00289 2.16446 A8 2.00892 -0.00041 0.00000 0.00416 0.00396 2.01288 A9 2.10678 0.00031 0.00000 -0.00120 -0.00110 2.10568 A10 2.15494 -0.00001 0.00000 -0.00052 -0.00052 2.15442 A11 2.15533 0.00001 0.00000 0.00056 0.00056 2.15589 A12 1.97291 0.00000 0.00000 -0.00004 -0.00004 1.97287 A13 2.03250 -0.00002 0.00000 0.00073 0.00068 2.03318 A14 2.09320 -0.00010 0.00000 0.00637 0.00612 2.09931 A15 2.09160 -0.00007 0.00000 0.00183 0.00180 2.09340 A16 2.07864 0.00048 0.00000 0.01008 0.00977 2.08841 A17 2.04714 -0.00007 0.00000 -0.00170 -0.00175 2.04540 A18 1.59629 -0.00066 0.00000 -0.00940 -0.00930 1.58699 A19 2.11601 -0.00034 0.00000 -0.00022 -0.00029 2.11573 A20 1.71603 -0.00090 0.00000 -0.01833 -0.01826 1.69777 A21 1.66581 0.00135 0.00000 0.00132 0.00128 1.66709 A22 2.05624 -0.00020 0.00000 0.00539 0.00516 2.06141 A23 2.11363 0.00029 0.00000 0.00123 0.00130 2.11493 A24 2.10066 -0.00010 0.00000 -0.00440 -0.00434 2.09632 A25 2.08877 -0.00022 0.00000 0.00311 0.00293 2.09169 A26 2.10054 0.00013 0.00000 0.00111 0.00117 2.10171 A27 2.08490 0.00009 0.00000 -0.00287 -0.00281 2.08209 A28 2.23899 0.00021 0.00000 0.00770 0.00770 2.24668 A29 2.09218 -0.00485 0.00000 -0.01411 -0.01411 2.07807 D1 3.12831 0.00012 0.00000 0.00016 0.00015 3.12846 D2 -0.00765 -0.00012 0.00000 0.00098 0.00099 -0.00666 D3 0.00063 0.00007 0.00000 -0.00068 -0.00069 -0.00005 D4 -3.13533 -0.00017 0.00000 0.00014 0.00015 -3.13518 D5 -0.09022 0.00024 0.00000 0.00066 0.00066 -0.08957 D6 3.06914 0.00002 0.00000 0.00248 0.00249 3.07163 D7 3.04608 0.00046 0.00000 -0.00014 -0.00016 3.04593 D8 -0.07774 0.00024 0.00000 0.00168 0.00168 -0.07606 D9 -0.06044 0.00037 0.00000 0.00657 0.00657 -0.05387 D10 2.69877 -0.00017 0.00000 0.03168 0.03171 2.73048 D11 3.08634 0.00015 0.00000 0.00735 0.00736 3.09370 D12 -0.43764 -0.00039 0.00000 0.03246 0.03250 -0.40514 D13 3.13301 -0.00009 0.00000 0.00095 0.00095 3.13396 D14 -0.01270 -0.00006 0.00000 0.00210 0.00210 -0.01060 D15 -0.02730 0.00013 0.00000 -0.00092 -0.00093 -0.02823 D16 3.11017 0.00016 0.00000 0.00023 0.00022 3.11039 D17 0.56902 0.00000 0.00000 -0.03757 -0.03763 0.53139 D18 -2.87367 0.00018 0.00000 -0.00881 -0.00883 -2.88249 D19 -1.18263 0.00136 0.00000 -0.01238 -0.01237 -1.19500 D20 -2.55547 -0.00021 0.00000 -0.03579 -0.03584 -2.59131 D21 0.28503 -0.00003 0.00000 -0.00703 -0.00703 0.27799 D22 1.97606 0.00115 0.00000 -0.01061 -0.01058 1.96549 D23 0.49577 0.00033 0.00000 -0.03256 -0.03259 0.46318 D24 -2.79018 0.00029 0.00000 -0.02204 -0.02205 -2.81223 D25 -3.04117 -0.00022 0.00000 -0.00680 -0.00679 -3.04796 D26 -0.04393 -0.00026 0.00000 0.00373 0.00375 -0.04018 D27 -0.54682 0.00001 0.00000 0.04007 0.04015 -0.50667 D28 2.76441 0.00004 0.00000 0.02573 0.02579 2.79020 D29 2.90812 -0.00024 0.00000 0.01030 0.01031 2.91842 D30 -0.06384 -0.00021 0.00000 -0.00403 -0.00404 -0.06788 D31 1.13509 -0.00118 0.00000 0.02067 0.02064 1.15573 D32 -1.83686 -0.00115 0.00000 0.00634 0.00628 -1.83058 D33 1.20752 -0.00037 0.00000 -0.01529 -0.01528 1.19224 D34 -0.88152 -0.00064 0.00000 -0.02175 -0.02174 -0.90326 D35 -3.02327 -0.00042 0.00000 -0.01804 -0.01805 -3.04132 D36 0.00890 -0.00035 0.00000 -0.00543 -0.00541 0.00349 D37 -2.98963 -0.00031 0.00000 -0.01618 -0.01616 -3.00579 D38 2.98217 -0.00034 0.00000 0.00936 0.00934 2.99152 D39 -0.01636 -0.00030 0.00000 -0.00140 -0.00141 -0.01777 D40 1.84254 -0.00053 0.00000 0.01458 0.01458 1.85712 Item Value Threshold Converged? Maximum Force 0.004849 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.063806 0.001800 NO RMS Displacement 0.018058 0.001200 NO Predicted change in Energy= 2.045081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650717 2.099011 0.201284 2 6 0 -1.043234 0.914922 0.369622 3 6 0 -1.556308 -0.356362 -0.208997 4 6 0 -2.718375 -0.465172 -0.867055 5 1 0 0.616690 1.717973 1.559087 6 1 0 -1.286442 3.020112 0.629950 7 6 0 0.196881 0.790999 1.163774 8 6 0 -0.693869 -1.549462 0.010061 9 1 0 -3.078984 -1.392298 -1.289648 10 6 0 0.090035 -1.629703 1.152412 11 6 0 0.543259 -0.424782 1.734789 12 1 0 -0.899859 -2.432299 -0.597989 13 1 0 0.468814 -2.582689 1.508189 14 1 0 1.263291 -0.465361 2.554678 15 1 0 -2.559613 2.230034 -0.365874 16 1 0 -3.393319 0.363936 -1.028016 17 16 0 1.419578 0.376120 -0.756411 18 8 0 2.772697 0.472538 -0.306052 19 8 0 0.672993 -0.818794 -1.176901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341432 0.000000 3 C 2.491204 1.488022 0.000000 4 C 2.975949 2.498025 1.339880 0.000000 5 H 2.670197 2.194325 3.485815 4.666363 0.000000 6 H 1.079296 2.135122 3.489590 4.054462 2.486116 7 C 2.459858 1.477809 2.504917 3.768415 1.091693 8 C 3.776702 2.514862 1.488380 2.458382 3.846190 9 H 4.056114 3.495815 2.135301 1.080827 5.607770 10 C 4.223526 2.893471 2.487022 3.649870 3.413164 11 C 3.678953 2.485044 2.862021 4.172467 2.151200 12 H 4.662123 3.487222 2.211731 2.692394 4.917078 13 H 5.302710 3.976922 3.465022 4.503758 4.303505 14 H 4.539373 3.464059 3.949673 5.249945 2.485205 15 H 1.079318 2.137728 2.778611 2.746002 3.749211 16 H 2.749241 2.789243 2.136406 1.081147 4.960513 17 S 3.648594 2.761104 3.113212 4.224058 2.794052 18 O 4.740190 3.900457 4.408716 5.598740 3.110984 19 O 3.976507 2.888414 2.473957 3.423803 3.731486 6 7 8 9 10 6 H 0.000000 7 C 2.730231 0.000000 8 C 4.649346 2.757217 0.000000 9 H 5.134922 4.638680 2.720794 0.000000 10 C 4.877339 2.423085 1.387771 4.007830 0.000000 11 C 4.054105 1.387140 2.402098 4.817048 1.412944 12 H 5.602327 3.833575 1.091585 2.511689 2.165169 13 H 5.936633 3.402108 2.159577 4.672450 1.085465 14 H 4.728027 2.156451 3.388336 5.873109 2.167619 15 H 1.799126 3.465387 4.231657 3.774175 4.921728 16 H 3.773997 4.227986 3.467814 1.803224 4.567562 17 S 4.029297 2.313919 2.960068 4.862993 3.071582 18 O 4.882914 2.982723 4.025604 6.219907 3.707184 19 O 4.673467 2.880430 1.952195 3.797229 2.534387 11 12 13 14 15 11 C 0.000000 12 H 3.399201 0.000000 13 H 2.171049 2.516321 0.000000 14 H 1.091930 4.299695 2.491869 0.000000 15 H 4.592238 4.954394 5.987136 5.514470 0.000000 16 H 4.873583 3.771100 5.480056 5.933587 2.148446 17 S 2.759611 3.645834 3.845376 3.419916 4.407207 18 O 3.152873 4.691585 4.234827 3.367750 5.614794 19 O 2.941091 2.326457 3.219118 3.794476 4.516953 16 17 18 19 16 H 0.000000 17 S 4.820570 0.000000 18 O 6.209088 1.429354 0.000000 19 O 4.237441 1.470381 2.614321 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.670914 2.088729 0.176973 2 6 0 -1.050467 0.913839 0.361693 3 6 0 -1.560806 -0.374101 -0.181421 4 6 0 -2.731572 -0.507179 -0.819290 5 1 0 0.619851 1.756815 1.508207 6 1 0 -1.308478 3.022040 0.580024 7 6 0 0.202442 0.817883 1.139466 8 6 0 -0.684604 -1.554709 0.050335 9 1 0 -3.090198 -1.446349 -1.216194 10 6 0 0.116983 -1.603319 1.182150 11 6 0 0.568127 -0.382154 1.731364 12 1 0 -0.891802 -2.452317 -0.535264 13 1 0 0.509507 -2.545046 1.552702 14 1 0 1.300675 -0.398687 2.540938 15 1 0 -2.589322 2.199569 -0.379056 16 1 0 -3.416200 0.312409 -0.987926 17 16 0 1.399922 0.371763 -0.789585 18 8 0 2.758715 0.489564 -0.361969 19 8 0 0.657794 -0.838385 -1.172742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5554897 0.9414158 0.8586315 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6451778005 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.006286 0.001430 0.002177 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.643174787757E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 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 -0.000009017 0.000039651 -0.000021910 2 6 0.000143789 -0.000046500 -0.000017417 3 6 0.000399323 -0.000033099 -0.000016103 4 6 -0.000007045 -0.000026961 -0.000058848 5 1 0.000077851 -0.000048954 -0.000132826 6 1 -0.000001276 -0.000001685 -0.000003999 7 6 -0.000436966 -0.000448480 0.000549782 8 6 -0.000468682 -0.000431412 0.001225862 9 1 -0.000000788 -0.000002462 -0.000010020 10 6 -0.000623958 -0.000315749 -0.000761498 11 6 0.000004174 0.000912158 -0.000100986 12 1 0.000118147 0.000116667 -0.000042674 13 1 0.000090948 0.000002059 -0.000086943 14 1 0.000087196 -0.000012909 -0.000050554 15 1 0.000001291 0.000002179 0.000008813 16 1 -0.000009037 0.000002190 0.000013252 17 16 -0.000053336 -0.000663751 -0.000191183 18 8 -0.000000098 0.000009472 -0.000151895 19 8 0.000687482 0.000947586 -0.000150851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225862 RMS 0.000342408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020407 RMS 0.000216764 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.05983 0.00197 0.00829 0.01073 0.01328 Eigenvalues --- 0.01708 0.01834 0.01939 0.01982 0.02100 Eigenvalues --- 0.02421 0.02861 0.04107 0.04412 0.04537 Eigenvalues --- 0.04695 0.06819 0.07843 0.08527 0.08562 Eigenvalues --- 0.08680 0.10175 0.10490 0.10688 0.10802 Eigenvalues --- 0.10939 0.13814 0.14057 0.14854 0.15577 Eigenvalues --- 0.17897 0.19122 0.25993 0.26319 0.26850 Eigenvalues --- 0.26933 0.27246 0.27929 0.27944 0.28093 Eigenvalues --- 0.30149 0.36948 0.37825 0.39064 0.45821 Eigenvalues --- 0.49683 0.57027 0.60286 0.72476 0.75588 Eigenvalues --- 0.77072 Eigenvectors required to have negative eigenvalues: R14 D23 D12 R19 D27 1 -0.76631 0.20275 -0.19557 0.18376 -0.17713 D24 D17 D10 D28 R15 1 0.17193 0.16813 -0.16191 -0.15002 -0.14252 RFO step: Lambda0=2.790961191D-05 Lambda=-1.10368250D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00380993 RMS(Int)= 0.00000860 Iteration 2 RMS(Cart)= 0.00001345 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53494 0.00004 0.00000 -0.00007 -0.00007 2.53487 R2 2.03957 0.00000 0.00000 -0.00002 -0.00002 2.03955 R3 2.03962 -0.00001 0.00000 -0.00003 -0.00003 2.03958 R4 2.81195 -0.00011 0.00000 -0.00008 -0.00008 2.81187 R5 2.79265 -0.00025 0.00000 0.00003 0.00003 2.79268 R6 2.53201 0.00004 0.00000 -0.00003 -0.00003 2.53197 R7 2.81263 -0.00019 0.00000 0.00032 0.00032 2.81295 R8 2.04247 0.00001 0.00000 0.00001 0.00001 2.04247 R9 2.04307 0.00001 0.00000 0.00005 0.00005 2.04312 R10 2.06300 -0.00006 0.00000 0.00003 0.00003 2.06303 R11 2.62131 -0.00055 0.00000 0.00155 0.00155 2.62287 R12 2.62251 -0.00078 0.00000 0.00138 0.00138 2.62389 R13 2.06280 -0.00009 0.00000 -0.00006 -0.00006 2.06273 R14 3.68911 0.00085 0.00000 -0.01579 -0.01579 3.67333 R15 2.67008 0.00049 0.00000 -0.00157 -0.00157 2.66851 R16 2.05123 0.00000 0.00000 -0.00006 -0.00006 2.05117 R17 2.06345 0.00002 0.00000 0.00007 0.00007 2.06351 R18 2.70109 -0.00005 0.00000 0.00059 0.00059 2.70167 R19 2.77862 -0.00066 0.00000 0.00197 0.00197 2.78059 A1 2.15392 0.00000 0.00000 0.00000 0.00000 2.15392 A2 2.15850 0.00000 0.00000 0.00001 0.00001 2.15852 A3 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A4 2.15219 0.00006 0.00000 0.00033 0.00033 2.15252 A5 2.11938 0.00006 0.00000 0.00051 0.00051 2.11989 A6 2.01160 -0.00012 0.00000 -0.00083 -0.00084 2.01076 A7 2.16446 -0.00004 0.00000 0.00048 0.00048 2.16494 A8 2.01288 0.00015 0.00000 -0.00057 -0.00058 2.01230 A9 2.10568 -0.00011 0.00000 0.00012 0.00012 2.10580 A10 2.15442 0.00001 0.00000 0.00011 0.00011 2.15453 A11 2.15589 0.00000 0.00000 -0.00012 -0.00012 2.15578 A12 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A13 2.03318 -0.00001 0.00000 -0.00009 -0.00009 2.03309 A14 2.09931 0.00008 0.00000 -0.00092 -0.00093 2.09838 A15 2.09340 -0.00001 0.00000 -0.00066 -0.00067 2.09273 A16 2.08841 0.00001 0.00000 -0.00074 -0.00075 2.08766 A17 2.04540 -0.00007 0.00000 0.00030 0.00030 2.04570 A18 1.58699 0.00007 0.00000 -0.00040 -0.00040 1.58659 A19 2.11573 0.00007 0.00000 -0.00018 -0.00018 2.11554 A20 1.69777 0.00008 0.00000 0.00258 0.00258 1.70035 A21 1.66709 -0.00023 0.00000 0.00003 0.00003 1.66712 A22 2.06141 -0.00004 0.00000 -0.00089 -0.00090 2.06051 A23 2.11493 -0.00002 0.00000 -0.00040 -0.00040 2.11453 A24 2.09632 0.00005 0.00000 0.00093 0.00093 2.09725 A25 2.09169 0.00001 0.00000 -0.00068 -0.00068 2.09101 A26 2.10171 0.00001 0.00000 -0.00027 -0.00027 2.10144 A27 2.08209 -0.00001 0.00000 0.00069 0.00070 2.08279 A28 2.24668 -0.00002 0.00000 -0.00173 -0.00173 2.24495 A29 2.07807 0.00102 0.00000 0.00275 0.00275 2.08082 D1 3.12846 0.00000 0.00000 0.00031 0.00031 3.12877 D2 -0.00666 0.00001 0.00000 -0.00066 -0.00066 -0.00732 D3 -0.00005 0.00000 0.00000 0.00050 0.00050 0.00045 D4 -3.13518 0.00001 0.00000 -0.00047 -0.00047 -3.13565 D5 -0.08957 -0.00002 0.00000 0.00317 0.00317 -0.08640 D6 3.07163 0.00001 0.00000 0.00177 0.00177 3.07341 D7 3.04593 -0.00003 0.00000 0.00408 0.00408 3.05001 D8 -0.07606 0.00000 0.00000 0.00269 0.00269 -0.07337 D9 -0.05387 -0.00008 0.00000 -0.00140 -0.00140 -0.05527 D10 2.73048 0.00011 0.00000 -0.00656 -0.00655 2.72392 D11 3.09370 -0.00007 0.00000 -0.00230 -0.00230 3.09140 D12 -0.40514 0.00011 0.00000 -0.00745 -0.00745 -0.41259 D13 3.13396 0.00001 0.00000 -0.00054 -0.00054 3.13342 D14 -0.01060 0.00000 0.00000 -0.00065 -0.00065 -0.01125 D15 -0.02823 -0.00002 0.00000 0.00091 0.00091 -0.02732 D16 3.11039 -0.00003 0.00000 0.00081 0.00081 3.11120 D17 0.53139 -0.00007 0.00000 0.00359 0.00358 0.53497 D18 -2.88249 0.00002 0.00000 0.00107 0.00107 -2.88142 D19 -1.19500 -0.00021 0.00000 0.00092 0.00092 -1.19408 D20 -2.59131 -0.00004 0.00000 0.00224 0.00224 -2.58908 D21 0.27799 0.00005 0.00000 -0.00027 -0.00027 0.27772 D22 1.96549 -0.00018 0.00000 -0.00043 -0.00043 1.96505 D23 0.46318 -0.00013 0.00000 0.00606 0.00605 0.46923 D24 -2.81223 -0.00013 0.00000 0.00395 0.00395 -2.80828 D25 -3.04796 0.00006 0.00000 0.00084 0.00084 -3.04712 D26 -0.04018 0.00007 0.00000 -0.00127 -0.00127 -0.04145 D27 -0.50667 0.00009 0.00000 -0.00536 -0.00536 -0.51203 D28 2.79020 0.00009 0.00000 -0.00280 -0.00280 2.78740 D29 2.91842 0.00001 0.00000 -0.00282 -0.00282 2.91561 D30 -0.06788 0.00002 0.00000 -0.00025 -0.00025 -0.06814 D31 1.15573 0.00022 0.00000 -0.00446 -0.00446 1.15127 D32 -1.83058 0.00023 0.00000 -0.00189 -0.00190 -1.83248 D33 1.19224 0.00023 0.00000 0.00571 0.00571 1.19795 D34 -0.90326 0.00020 0.00000 0.00629 0.00629 -0.89697 D35 -3.04132 0.00016 0.00000 0.00597 0.00597 -3.03536 D36 0.00349 0.00007 0.00000 0.00056 0.00056 0.00405 D37 -3.00579 0.00006 0.00000 0.00272 0.00272 -3.00308 D38 2.99152 0.00006 0.00000 -0.00210 -0.00210 2.98942 D39 -0.01777 0.00005 0.00000 0.00006 0.00006 -0.01771 D40 1.85712 0.00030 0.00000 -0.00131 -0.00131 1.85581 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.016618 0.001800 NO RMS Displacement 0.003808 0.001200 NO Predicted change in Energy= 8.442950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652995 2.099051 0.203632 2 6 0 -1.043699 0.915523 0.369039 3 6 0 -1.556187 -0.355858 -0.209774 4 6 0 -2.717826 -0.465598 -0.868397 5 1 0 0.620255 1.718595 1.552780 6 1 0 -1.288686 3.020086 0.632383 7 6 0 0.199107 0.791560 1.158996 8 6 0 -0.691960 -1.548017 0.008503 9 1 0 -3.077462 -1.392906 -1.291427 10 6 0 0.089613 -1.628552 1.153315 11 6 0 0.543364 -0.423933 1.733887 12 1 0 -0.896296 -2.430785 -0.600146 13 1 0 0.467220 -2.581805 1.509522 14 1 0 1.263482 -0.463230 2.553808 15 1 0 -2.563602 2.229629 -0.360846 16 1 0 -3.393454 0.362992 -1.029334 17 16 0 1.419879 0.375266 -0.751385 18 8 0 2.775111 0.463744 -0.304780 19 8 0 0.667655 -0.817041 -1.172871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341394 0.000000 3 C 2.491356 1.487978 0.000000 4 C 2.976665 2.498288 1.339862 0.000000 5 H 2.670695 2.194290 3.485234 4.666431 0.000000 6 H 1.079284 2.135077 3.489668 4.055215 2.486979 7 C 2.460189 1.477825 2.504228 3.768191 1.091707 8 C 3.776608 2.514505 1.488548 2.458600 3.844145 9 H 4.056855 3.496024 2.135350 1.080830 5.607501 10 C 4.222985 2.893407 2.487251 3.649862 3.412411 11 C 3.678467 2.485100 2.861917 4.172406 2.151543 12 H 4.662409 3.486950 2.212050 2.692933 4.914505 13 H 5.301987 3.976793 3.464822 4.503038 4.303339 14 H 4.538111 3.463707 3.949614 5.249982 2.485188 15 H 1.079302 2.137688 2.778930 2.746933 3.749675 16 H 2.750146 2.789639 2.136346 1.081173 4.961333 17 S 3.650485 2.759791 3.112050 4.223901 2.784440 18 O 4.747719 3.904030 4.409186 5.599437 3.109435 19 O 3.972879 2.882359 2.466924 3.417264 3.723018 6 7 8 9 10 6 H 0.000000 7 C 2.730782 0.000000 8 C 4.648964 2.755223 0.000000 9 H 5.135686 4.638143 2.721120 0.000000 10 C 4.876568 2.422595 1.388502 4.007824 0.000000 11 C 4.053514 1.387961 2.401362 4.816826 1.412112 12 H 5.602239 3.831187 1.091552 2.512479 2.165691 13 H 5.935803 3.402109 2.159971 4.671570 1.085431 14 H 4.726407 2.157057 3.388082 5.873153 2.167332 15 H 1.799094 3.465620 4.232029 3.775287 4.921158 16 H 3.775116 4.228351 3.468015 1.803253 4.567489 17 S 4.030658 2.305025 2.955725 4.862525 3.068025 18 O 4.891585 2.980923 4.020685 6.218781 3.703464 19 O 4.670091 2.871365 1.943842 3.790986 2.530578 11 12 13 14 15 11 C 0.000000 12 H 3.398203 0.000000 13 H 2.170840 2.516482 0.000000 14 H 1.091964 4.299225 2.492574 0.000000 15 H 4.591572 4.955465 5.986155 5.513010 0.000000 16 H 4.873723 3.771629 5.479272 5.933684 2.149387 17 S 2.753829 3.641628 3.842333 3.413479 4.411270 18 O 3.150370 4.684524 4.230061 3.363901 5.623465 19 O 2.935851 2.319078 3.217110 3.790558 4.514709 16 17 18 19 16 H 0.000000 17 S 4.821367 0.000000 18 O 6.211789 1.429664 0.000000 19 O 4.231511 1.471423 2.614453 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.676731 2.086543 0.175572 2 6 0 -1.052058 0.913799 0.359408 3 6 0 -1.560204 -0.376576 -0.179850 4 6 0 -2.731231 -0.514413 -0.816189 5 1 0 0.622308 1.762751 1.495493 6 1 0 -1.315411 3.021495 0.575780 7 6 0 0.204798 0.822063 1.131329 8 6 0 -0.679690 -1.554007 0.052797 9 1 0 -3.087718 -1.455449 -1.210603 10 6 0 0.121371 -1.598477 1.186050 11 6 0 0.571541 -0.375409 1.729659 12 1 0 -0.884429 -2.453427 -0.530820 13 1 0 0.515041 -2.538784 1.558887 14 1 0 1.305388 -0.387214 2.538187 15 1 0 -2.597827 2.193844 -0.376660 16 1 0 -3.418317 0.302936 -0.985861 17 16 0 1.398512 0.372037 -0.788479 18 8 0 2.759849 0.485464 -0.366775 19 8 0 0.652401 -0.837949 -1.168399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592077 0.9420265 0.8588280 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7587093249 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001314 -0.000534 -0.000642 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644070170995E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0002 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 0.000002362 -0.000000385 -0.000002451 2 6 -0.000012619 -0.000000518 -0.000017296 3 6 0.000024194 -0.000005086 0.000022728 4 6 0.000001954 0.000001775 -0.000008322 5 1 -0.000004100 0.000006992 0.000008083 6 1 0.000000166 0.000000554 -0.000000110 7 6 0.000016459 0.000039334 -0.000001365 8 6 -0.000038916 -0.000005933 0.000004149 9 1 -0.000000229 -0.000000060 -0.000000196 10 6 -0.000003326 0.000012415 0.000004558 11 6 0.000003975 -0.000057167 0.000030204 12 1 0.000006665 0.000012575 -0.000003172 13 1 0.000009017 -0.000001019 -0.000005319 14 1 0.000003957 -0.000003047 -0.000001031 15 1 -0.000000343 0.000000347 -0.000000375 16 1 -0.000000135 -0.000000005 -0.000000672 17 16 -0.000003179 0.000032908 -0.000058448 18 8 -0.000011849 0.000001515 0.000026769 19 8 0.000005945 -0.000035197 0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058448 RMS 0.000017051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060342 RMS 0.000015388 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.05925 0.00184 0.00853 0.01074 0.01335 Eigenvalues --- 0.01701 0.01834 0.01937 0.01976 0.02107 Eigenvalues --- 0.02438 0.02861 0.04095 0.04415 0.04551 Eigenvalues --- 0.04816 0.06840 0.07871 0.08527 0.08565 Eigenvalues --- 0.08689 0.10182 0.10489 0.10688 0.10802 Eigenvalues --- 0.10937 0.13823 0.14079 0.14854 0.15584 Eigenvalues --- 0.17904 0.19178 0.25993 0.26328 0.26850 Eigenvalues --- 0.26933 0.27248 0.27932 0.27944 0.28094 Eigenvalues --- 0.30568 0.36953 0.37834 0.39065 0.45822 Eigenvalues --- 0.49682 0.57026 0.60313 0.72488 0.75588 Eigenvalues --- 0.77075 Eigenvectors required to have negative eigenvalues: R14 D23 D12 R19 D27 1 -0.77211 0.19999 -0.19329 0.18188 -0.17946 D17 D24 D10 D28 R15 1 0.17008 0.16559 -0.16062 -0.14566 -0.14122 RFO step: Lambda0=1.373443390D-09 Lambda=-2.18150935D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053904 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R2 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R3 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R4 2.81187 0.00001 0.00000 -0.00001 -0.00001 2.81186 R5 2.79268 0.00003 0.00000 0.00001 0.00001 2.79269 R6 2.53197 0.00000 0.00000 0.00001 0.00001 2.53199 R7 2.81295 -0.00002 0.00000 -0.00003 -0.00003 2.81291 R8 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R9 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R10 2.06303 0.00001 0.00000 0.00000 0.00000 2.06303 R11 2.62287 0.00004 0.00000 0.00007 0.00007 2.62294 R12 2.62389 0.00001 0.00000 0.00001 0.00001 2.62390 R13 2.06273 -0.00001 0.00000 -0.00003 -0.00003 2.06270 R14 3.67333 0.00001 0.00000 -0.00029 -0.00029 3.67303 R15 2.66851 -0.00001 0.00000 -0.00003 -0.00003 2.66848 R16 2.05117 0.00000 0.00000 0.00002 0.00002 2.05118 R17 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R18 2.70167 0.00000 0.00000 0.00002 0.00002 2.70169 R19 2.78059 0.00001 0.00000 0.00006 0.00006 2.78065 A1 2.15392 0.00000 0.00000 -0.00002 -0.00002 2.15391 A2 2.15852 0.00000 0.00000 0.00002 0.00002 2.15853 A3 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A4 2.15252 0.00000 0.00000 0.00001 0.00001 2.15254 A5 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A6 2.01076 0.00001 0.00000 -0.00003 -0.00003 2.01073 A7 2.16494 0.00000 0.00000 -0.00003 -0.00003 2.16492 A8 2.01230 0.00000 0.00000 0.00006 0.00006 2.01236 A9 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A10 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A11 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A12 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A13 2.03309 0.00000 0.00000 0.00002 0.00002 2.03311 A14 2.09838 -0.00001 0.00000 -0.00004 -0.00004 2.09834 A15 2.09273 0.00001 0.00000 0.00000 0.00000 2.09273 A16 2.08766 0.00000 0.00000 -0.00002 -0.00002 2.08764 A17 2.04570 0.00002 0.00000 0.00003 0.00003 2.04573 A18 1.58659 -0.00003 0.00000 0.00018 0.00018 1.58677 A19 2.11554 -0.00001 0.00000 0.00004 0.00004 2.11559 A20 1.70035 0.00004 0.00000 0.00000 0.00000 1.70035 A21 1.66712 -0.00002 0.00000 -0.00037 -0.00037 1.66675 A22 2.06051 0.00002 0.00000 0.00002 0.00002 2.06053 A23 2.11453 -0.00001 0.00000 -0.00004 -0.00004 2.11449 A24 2.09725 -0.00001 0.00000 -0.00002 -0.00002 2.09724 A25 2.09101 -0.00001 0.00000 -0.00001 -0.00001 2.09100 A26 2.10144 0.00001 0.00000 -0.00001 -0.00001 2.10143 A27 2.08279 0.00000 0.00000 0.00000 0.00000 2.08279 A28 2.24495 0.00002 0.00000 -0.00002 -0.00002 2.24493 A29 2.08082 0.00000 0.00000 0.00002 0.00002 2.08084 D1 3.12877 0.00000 0.00000 0.00000 0.00000 3.12877 D2 -0.00732 0.00000 0.00000 0.00001 0.00001 -0.00731 D3 0.00045 0.00000 0.00000 0.00001 0.00001 0.00045 D4 -3.13565 0.00000 0.00000 0.00002 0.00002 -3.13563 D5 -0.08640 0.00000 0.00000 0.00056 0.00056 -0.08584 D6 3.07341 0.00000 0.00000 0.00032 0.00032 3.07373 D7 3.05001 -0.00001 0.00000 0.00055 0.00055 3.05056 D8 -0.07337 -0.00001 0.00000 0.00031 0.00031 -0.07306 D9 -0.05527 0.00000 0.00000 -0.00021 -0.00021 -0.05548 D10 2.72392 0.00000 0.00000 -0.00028 -0.00028 2.72364 D11 3.09140 0.00001 0.00000 -0.00020 -0.00020 3.09121 D12 -0.41259 0.00001 0.00000 -0.00027 -0.00027 -0.41286 D13 3.13342 0.00000 0.00000 -0.00008 -0.00008 3.13334 D14 -0.01125 0.00000 0.00000 -0.00012 -0.00012 -0.01137 D15 -0.02732 0.00000 0.00000 0.00018 0.00018 -0.02714 D16 3.11120 0.00000 0.00000 0.00013 0.00013 3.11133 D17 0.53497 0.00000 0.00000 -0.00017 -0.00017 0.53480 D18 -2.88142 0.00000 0.00000 0.00004 0.00004 -2.88138 D19 -1.19408 -0.00003 0.00000 -0.00028 -0.00028 -1.19436 D20 -2.58908 0.00000 0.00000 -0.00040 -0.00040 -2.58948 D21 0.27772 0.00000 0.00000 -0.00019 -0.00019 0.27753 D22 1.96505 -0.00003 0.00000 -0.00051 -0.00051 1.96455 D23 0.46923 0.00000 0.00000 0.00005 0.00005 0.46928 D24 -2.80828 -0.00001 0.00000 -0.00012 -0.00012 -2.80840 D25 -3.04712 0.00000 0.00000 -0.00002 -0.00002 -3.04713 D26 -0.04145 -0.00001 0.00000 -0.00019 -0.00019 -0.04164 D27 -0.51203 0.00001 0.00000 -0.00004 -0.00004 -0.51207 D28 2.78740 0.00001 0.00000 0.00028 0.00028 2.78768 D29 2.91561 0.00000 0.00000 -0.00026 -0.00026 2.91534 D30 -0.06814 0.00000 0.00000 0.00005 0.00005 -0.06809 D31 1.15127 0.00000 0.00000 0.00017 0.00017 1.15144 D32 -1.83248 0.00000 0.00000 0.00048 0.00048 -1.83199 D33 1.19795 -0.00005 0.00000 -0.00139 -0.00139 1.19657 D34 -0.89697 -0.00005 0.00000 -0.00139 -0.00139 -0.89836 D35 -3.03536 -0.00004 0.00000 -0.00136 -0.00136 -3.03671 D36 0.00405 -0.00001 0.00000 0.00011 0.00011 0.00416 D37 -3.00308 0.00000 0.00000 0.00028 0.00028 -3.00280 D38 2.98942 -0.00001 0.00000 -0.00021 -0.00021 2.98921 D39 -0.01771 0.00000 0.00000 -0.00004 -0.00004 -0.01774 D40 1.85581 -0.00006 0.00000 -0.00018 -0.00018 1.85563 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002247 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-1.083888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652922 2.099020 0.203860 2 6 0 -1.043585 0.915495 0.369140 3 6 0 -1.556085 -0.355868 -0.209684 4 6 0 -2.717504 -0.465453 -0.868734 5 1 0 0.620600 1.718512 1.552628 6 1 0 -1.288579 3.020031 0.632638 7 6 0 0.199298 0.791487 1.158979 8 6 0 -0.692077 -1.548130 0.008774 9 1 0 -3.077143 -1.392730 -1.291836 10 6 0 0.089444 -1.628623 1.153633 11 6 0 0.543414 -0.424017 1.734026 12 1 0 -0.896384 -2.430878 -0.599885 13 1 0 0.467077 -2.581883 1.509820 14 1 0 1.263696 -0.463320 2.553804 15 1 0 -2.563590 2.229626 -0.360509 16 1 0 -3.392951 0.363232 -1.029945 17 16 0 1.419107 0.375264 -0.752270 18 8 0 2.774007 0.464933 -0.304868 19 8 0 0.667697 -0.817978 -1.172668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341395 0.000000 3 C 2.491360 1.487971 0.000000 4 C 2.976629 2.498271 1.339870 0.000000 5 H 2.670742 2.194309 3.485219 4.666437 0.000000 6 H 1.079286 2.135070 3.489665 4.055188 2.487026 7 C 2.460206 1.477830 2.504203 3.768190 1.091710 8 C 3.776637 2.514532 1.488530 2.458569 3.844159 9 H 4.056825 3.496013 2.135358 1.080831 5.607504 10 C 4.222941 2.893393 2.487228 3.649916 3.412423 11 C 3.678452 2.485110 2.861913 4.172488 2.151579 12 H 4.662439 3.486960 2.212042 2.692889 4.914467 13 H 5.301960 3.976795 3.464825 4.503148 4.303347 14 H 4.538115 3.463731 3.949630 5.250117 2.485220 15 H 1.079300 2.137696 2.778956 2.746896 3.749720 16 H 2.750079 2.789615 2.136355 1.081174 4.961356 17 S 3.650052 2.759395 3.111386 4.222786 2.784687 18 O 4.746235 3.902730 4.408228 5.598237 3.107880 19 O 3.973535 2.882809 2.467000 3.417051 3.723337 6 7 8 9 10 6 H 0.000000 7 C 2.730792 0.000000 8 C 4.648991 2.755237 0.000000 9 H 5.135661 4.638143 2.721080 0.000000 10 C 4.876512 2.422607 1.388509 4.007898 0.000000 11 C 4.053482 1.388000 2.401367 4.816916 1.412097 12 H 5.602262 3.831156 1.091536 2.512421 2.165709 13 H 5.935757 3.402120 2.159958 4.671708 1.085440 14 H 4.726386 2.157086 3.388073 5.873299 2.167320 15 H 1.799093 3.465638 4.232065 3.775257 4.921108 16 H 3.775068 4.228362 3.467991 1.803254 4.567557 17 S 4.030425 2.305222 2.955628 4.861399 3.068556 18 O 4.889995 2.979700 4.020514 6.217795 3.703658 19 O 4.670810 2.871647 1.943686 3.790563 2.530455 11 12 13 14 15 11 C 0.000000 12 H 3.398183 0.000000 13 H 2.170825 2.516482 0.000000 14 H 1.091965 4.299184 2.492551 0.000000 15 H 4.591554 4.955520 5.986125 5.513013 0.000000 16 H 4.873834 3.771585 5.479409 5.933870 2.149281 17 S 2.754515 3.641312 3.842932 3.414309 4.410670 18 O 3.150058 4.684498 4.230615 3.363733 5.622027 19 O 2.935902 2.318594 3.216730 3.790461 4.515386 16 17 18 19 16 H 0.000000 17 S 4.820078 0.000000 18 O 6.210270 1.429673 0.000000 19 O 4.231370 1.471454 2.614475 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.676224 2.086686 0.176226 2 6 0 -1.051659 0.913834 0.359736 3 6 0 -1.559954 -0.376362 -0.179792 4 6 0 -2.730765 -0.513794 -0.816632 5 1 0 0.622996 1.762313 1.495783 6 1 0 -1.314772 3.021497 0.576648 7 6 0 0.205235 0.821754 1.131566 8 6 0 -0.679804 -1.554044 0.052852 9 1 0 -3.087355 -1.454682 -1.211308 10 6 0 0.121161 -1.598778 1.186171 11 6 0 0.571675 -0.375881 1.729842 12 1 0 -0.884603 -2.453310 -0.530952 13 1 0 0.514730 -2.539210 1.558825 14 1 0 1.305653 -0.387935 2.538248 15 1 0 -2.597348 2.194231 -0.375909 16 1 0 -3.417571 0.303761 -0.986454 17 16 0 1.397983 0.371985 -0.789139 18 8 0 2.758988 0.486377 -0.366593 19 8 0 0.652582 -0.838741 -1.168215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587097 0.9422618 0.8590462 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7637936433 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000033 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644063216646E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0002 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 0.000001264 -0.000000098 -0.000003268 2 6 -0.000007151 -0.000000015 0.000002749 3 6 0.000002172 0.000002222 -0.000001174 4 6 0.000001437 0.000000617 -0.000001035 5 1 -0.000000793 -0.000000142 0.000002463 6 1 -0.000000047 -0.000000088 0.000000102 7 6 -0.000013851 0.000015984 -0.000008709 8 6 -0.000013734 -0.000002159 0.000006580 9 1 -0.000000014 -0.000000114 -0.000000112 10 6 0.000015669 0.000003542 0.000001424 11 6 0.000005993 -0.000016019 -0.000005716 12 1 -0.000005293 -0.000001575 0.000001427 13 1 0.000001247 0.000000429 0.000000427 14 1 -0.000000663 -0.000000324 0.000000740 15 1 0.000000405 0.000000201 -0.000000472 16 1 0.000000027 0.000000196 -0.000000180 17 16 0.000003546 0.000005592 0.000033231 18 8 0.000012749 0.000000869 -0.000010632 19 8 -0.000002964 -0.000009118 -0.000017846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033231 RMS 0.000007618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029539 RMS 0.000007283 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.05839 -0.00067 0.00635 0.01062 0.01277 Eigenvalues --- 0.01688 0.01780 0.01930 0.01969 0.02124 Eigenvalues --- 0.02513 0.02886 0.04043 0.04417 0.04546 Eigenvalues --- 0.05357 0.06877 0.07894 0.08527 0.08582 Eigenvalues --- 0.08868 0.10185 0.10490 0.10691 0.10803 Eigenvalues --- 0.10937 0.13835 0.14289 0.14853 0.15591 Eigenvalues --- 0.17917 0.19739 0.25994 0.26334 0.26850 Eigenvalues --- 0.26934 0.27249 0.27939 0.27945 0.28095 Eigenvalues --- 0.30896 0.36965 0.37867 0.39075 0.45830 Eigenvalues --- 0.49684 0.57023 0.60320 0.72498 0.75587 Eigenvalues --- 0.77079 Eigenvectors required to have negative eigenvalues: R14 D23 D12 R19 D27 1 -0.77785 0.19669 -0.19396 0.18267 -0.17977 D17 D24 D10 R15 D28 1 0.16692 0.16093 -0.16086 -0.14046 -0.14030 RFO step: Lambda0=2.474440791D-11 Lambda=-6.66605609D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14540202 RMS(Int)= 0.00987255 Iteration 2 RMS(Cart)= 0.01800190 RMS(Int)= 0.00113443 Iteration 3 RMS(Cart)= 0.00017295 RMS(Int)= 0.00113024 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00113024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53487 0.00000 0.00000 -0.00041 -0.00041 2.53445 R2 2.03955 0.00000 0.00000 0.00049 0.00049 2.04005 R3 2.03958 0.00000 0.00000 0.00002 0.00002 2.03960 R4 2.81186 -0.00001 0.00000 -0.00369 -0.00492 2.80694 R5 2.79269 -0.00001 0.00000 -0.00155 -0.00216 2.79054 R6 2.53199 0.00000 0.00000 0.00219 0.00219 2.53418 R7 2.81291 0.00000 0.00000 -0.00124 -0.00171 2.81121 R8 2.04248 0.00000 0.00000 0.00047 0.00047 2.04294 R9 2.04312 0.00000 0.00000 0.00040 0.00040 2.04353 R10 2.06303 0.00000 0.00000 0.00105 0.00105 2.06408 R11 2.62294 0.00002 0.00000 0.00746 0.00809 2.63103 R12 2.62390 0.00000 0.00000 0.00188 0.00244 2.62634 R13 2.06270 0.00000 0.00000 0.00138 0.00138 2.06408 R14 3.67303 0.00001 0.00000 0.00487 0.00487 3.67790 R15 2.66848 0.00000 0.00000 -0.00336 -0.00211 2.66636 R16 2.05118 0.00000 0.00000 0.00044 0.00044 2.05163 R17 2.06352 0.00000 0.00000 -0.00004 -0.00004 2.06348 R18 2.70169 0.00001 0.00000 0.00461 0.00461 2.70630 R19 2.78065 0.00002 0.00000 0.00938 0.00938 2.79002 A1 2.15391 0.00000 0.00000 -0.00132 -0.00132 2.15258 A2 2.15853 0.00000 0.00000 0.00158 0.00158 2.16011 A3 1.97068 0.00000 0.00000 -0.00027 -0.00027 1.97040 A4 2.15254 0.00000 0.00000 0.00571 0.00826 2.16080 A5 2.11991 0.00000 0.00000 -0.00201 0.00054 2.12045 A6 2.01073 -0.00001 0.00000 -0.00376 -0.00896 2.00177 A7 2.16492 0.00000 0.00000 -0.00317 -0.00110 2.16381 A8 2.01236 0.00001 0.00000 0.00789 0.00229 2.01465 A9 2.10577 0.00000 0.00000 -0.00380 -0.00177 2.10400 A10 2.15453 0.00000 0.00000 0.00002 0.00002 2.15455 A11 2.15578 0.00000 0.00000 0.00034 0.00034 2.15612 A12 1.97287 0.00000 0.00000 -0.00037 -0.00037 1.97250 A13 2.03311 0.00000 0.00000 0.00108 0.00219 2.03530 A14 2.09834 0.00000 0.00000 -0.01305 -0.01626 2.08208 A15 2.09273 0.00000 0.00000 -0.00349 -0.00249 2.09024 A16 2.08764 0.00000 0.00000 0.02156 0.01927 2.10692 A17 2.04573 -0.00001 0.00000 -0.01628 -0.01534 2.03039 A18 1.58677 0.00001 0.00000 0.00231 0.00270 1.58948 A19 2.11559 0.00001 0.00000 0.00213 0.00308 2.11866 A20 1.70035 -0.00002 0.00000 -0.03298 -0.03294 1.66741 A21 1.66675 0.00000 0.00000 0.00467 0.00458 1.67132 A22 2.06053 -0.00001 0.00000 -0.00413 -0.00534 2.05519 A23 2.11449 0.00001 0.00000 -0.00151 -0.00104 2.11345 A24 2.09724 0.00000 0.00000 0.00176 0.00219 2.09942 A25 2.09100 0.00000 0.00000 -0.00210 -0.00320 2.08780 A26 2.10143 0.00000 0.00000 -0.00121 -0.00072 2.10072 A27 2.08279 0.00000 0.00000 0.00243 0.00303 2.08582 A28 2.24493 0.00000 0.00000 -0.01322 -0.01322 2.23171 A29 2.08084 -0.00001 0.00000 -0.01631 -0.01631 2.06453 D1 3.12877 0.00000 0.00000 0.00216 0.00199 3.13076 D2 -0.00731 0.00000 0.00000 0.01731 0.01749 0.01017 D3 0.00045 0.00000 0.00000 0.00403 0.00386 0.00431 D4 -3.13563 0.00000 0.00000 0.01918 0.01935 -3.11628 D5 -0.08584 0.00000 0.00000 0.27904 0.27896 0.19312 D6 3.07373 0.00000 0.00000 0.22045 0.22032 -2.98913 D7 3.05056 0.00001 0.00000 0.26476 0.26444 -2.96818 D8 -0.07306 0.00000 0.00000 0.20617 0.20580 0.13274 D9 -0.05548 0.00000 0.00000 -0.12824 -0.12834 -0.18382 D10 2.72364 0.00001 0.00000 -0.17447 -0.17425 2.54940 D11 3.09121 0.00000 0.00000 -0.11427 -0.11422 2.97698 D12 -0.41286 0.00000 0.00000 -0.16050 -0.16012 -0.57299 D13 3.13334 0.00000 0.00000 -0.01539 -0.01531 3.11803 D14 -0.01137 0.00000 0.00000 -0.01873 -0.01865 -0.03002 D15 -0.02714 0.00000 0.00000 0.04630 0.04622 0.01908 D16 3.11133 0.00000 0.00000 0.04296 0.04288 -3.12897 D17 0.53480 0.00000 0.00000 -0.14344 -0.14376 0.39104 D18 -2.88138 0.00000 0.00000 -0.11420 -0.11436 -2.99573 D19 -1.19436 0.00001 0.00000 -0.10898 -0.10903 -1.30340 D20 -2.58948 -0.00001 0.00000 -0.19987 -0.20023 -2.78971 D21 0.27753 0.00000 0.00000 -0.17063 -0.17083 0.10670 D22 1.96455 0.00001 0.00000 -0.16541 -0.16551 1.79904 D23 0.46928 -0.00001 0.00000 0.03392 0.03317 0.50245 D24 -2.80840 0.00000 0.00000 0.02656 0.02601 -2.78239 D25 -3.04713 0.00000 0.00000 -0.01304 -0.01335 -3.06049 D26 -0.04164 0.00000 0.00000 -0.02040 -0.02051 -0.06214 D27 -0.51207 0.00000 0.00000 0.01680 0.01738 -0.49469 D28 2.78768 0.00000 0.00000 0.04443 0.04476 2.83244 D29 2.91534 0.00000 0.00000 -0.01086 -0.01076 2.90458 D30 -0.06809 0.00000 0.00000 0.01677 0.01662 -0.05147 D31 1.15144 0.00001 0.00000 0.00422 0.00416 1.15560 D32 -1.83199 0.00001 0.00000 0.03185 0.03154 -1.80046 D33 1.19657 0.00002 0.00000 -0.10296 -0.10400 1.09257 D34 -0.89836 0.00002 0.00000 -0.12206 -0.12098 -1.01935 D35 -3.03671 0.00001 0.00000 -0.11876 -0.11881 3.12766 D36 0.00416 0.00000 0.00000 0.03723 0.03700 0.04116 D37 -3.00280 0.00000 0.00000 0.04479 0.04439 -2.95841 D38 2.98921 0.00001 0.00000 0.00958 0.00956 2.99877 D39 -0.01774 0.00000 0.00000 0.01714 0.01694 -0.00080 D40 1.85563 0.00003 0.00000 0.19534 0.19534 2.05097 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.527033 0.001800 NO RMS Displacement 0.158486 0.001200 NO Predicted change in Energy=-1.890058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747415 2.073124 0.374247 2 6 0 -1.065257 0.918781 0.404309 3 6 0 -1.548925 -0.343247 -0.211870 4 6 0 -2.602358 -0.418092 -1.038332 5 1 0 0.698362 1.745295 1.416874 6 1 0 -1.393005 2.983759 0.833116 7 6 0 0.237183 0.810100 1.091656 8 6 0 -0.746957 -1.556064 0.102701 9 1 0 -2.934284 -1.338182 -1.498753 10 6 0 0.056048 -1.601878 1.236114 11 6 0 0.577492 -0.383980 1.721587 12 1 0 -1.001658 -2.462415 -0.451101 13 1 0 0.414830 -2.547334 1.631177 14 1 0 1.344527 -0.399015 2.498616 15 1 0 -2.711439 2.188114 -0.097281 16 1 0 -3.211191 0.433701 -1.308839 17 16 0 1.371368 0.282243 -0.805427 18 8 0 2.760184 0.463466 -0.506618 19 8 0 0.666015 -0.979652 -1.105272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341176 0.000000 3 C 2.494349 1.485370 0.000000 4 C 2.988723 2.496221 1.341031 0.000000 5 H 2.678874 2.195168 3.473487 4.647906 0.000000 6 H 1.079547 2.134345 3.490741 4.066625 2.499677 7 C 2.459377 1.476688 2.493906 3.756101 1.092265 8 C 3.774342 2.513392 1.487627 2.457530 3.836009 9 H 4.068636 3.494108 2.136630 1.081078 5.586128 10 C 4.183412 2.881483 2.501350 3.693451 3.413035 11 C 3.641137 2.476092 2.874293 4.210672 2.154361 12 H 4.669954 3.488303 2.201729 2.662018 4.907568 13 H 5.253933 3.963561 3.480109 4.556685 4.307317 14 H 4.492718 3.453949 3.965086 5.299836 2.487119 15 H 1.079308 2.138391 2.787895 2.773046 3.757060 16 H 2.768235 2.788406 2.137783 1.081389 4.943115 17 S 3.784930 2.793884 3.044940 4.041685 2.744464 18 O 4.866762 3.958674 4.393869 5.460470 3.097421 19 O 4.163299 2.979964 2.471667 3.316941 3.713166 6 7 8 9 10 6 H 0.000000 7 C 2.729313 0.000000 8 C 4.643369 2.746870 0.000000 9 H 5.147070 4.624234 2.719656 0.000000 10 C 4.825995 2.423080 1.389799 4.060926 0.000000 11 C 4.001738 1.392282 2.397652 4.859389 1.410979 12 H 5.609205 3.824157 1.092265 2.469113 2.169323 13 H 5.873514 3.405144 2.160696 4.740789 1.085673 14 H 4.659521 2.160487 3.384298 5.930364 2.168171 15 H 1.799155 3.465093 4.232972 3.801125 4.878624 16 H 3.794280 4.218451 3.467572 1.803418 4.614674 17 S 4.198187 2.272429 2.948113 4.652432 3.073739 18 O 5.039419 3.006687 4.092653 6.054523 3.822972 19 O 4.868833 2.865938 1.946263 3.639440 2.498262 11 12 13 14 15 11 C 0.000000 12 H 3.396200 0.000000 13 H 2.171343 2.519828 0.000000 14 H 1.091944 4.296863 2.496409 0.000000 15 H 4.554231 4.967491 5.931745 5.466514 0.000000 16 H 4.919979 3.742357 5.538799 5.995389 2.189883 17 S 2.731281 3.645538 3.854674 3.373653 4.561045 18 O 3.232214 4.766060 4.374446 3.432111 5.751576 19 O 2.890293 2.325438 3.163681 3.712886 4.738986 16 17 18 19 16 H 0.000000 17 S 4.612614 0.000000 18 O 6.025094 1.432110 0.000000 19 O 4.131795 1.476418 2.612762 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.867478 2.018998 0.098689 2 6 0 -1.120454 0.919878 0.279362 3 6 0 -1.517941 -0.434646 -0.182799 4 6 0 -2.548572 -0.672814 -1.007081 5 1 0 0.571854 1.967959 1.204772 6 1 0 -1.575548 2.998441 0.446383 7 6 0 0.172106 0.974127 0.991368 8 6 0 -0.653631 -1.549762 0.288919 9 1 0 -2.817483 -1.660469 -1.354864 10 6 0 0.127886 -1.408609 1.429465 11 6 0 0.568240 -0.111515 1.767840 12 1 0 -0.844392 -2.530596 -0.152237 13 1 0 0.532774 -2.275533 1.942492 14 1 0 1.319192 0.014431 2.550497 15 1 0 -2.826931 2.017620 -0.395633 16 1 0 -3.200113 0.101575 -1.388154 17 16 0 1.372569 0.287233 -0.811684 18 8 0 2.742339 0.586383 -0.519831 19 8 0 0.747487 -1.041770 -0.962780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5233982 0.9398851 0.8687233 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5045759117 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998022 0.058623 0.008903 -0.020888 Ang= 7.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.754012284330E-02 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 1.0002 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 0.000212041 -0.000537495 -0.000506130 2 6 -0.000207803 0.001051921 -0.001025607 3 6 -0.000397666 -0.000493709 -0.002471194 4 6 -0.000681241 0.000337342 0.001560744 5 1 -0.000140462 0.000156110 0.000071554 6 1 0.000025134 -0.000000987 -0.000025444 7 6 0.002547372 -0.001007212 0.003392612 8 6 0.001222549 -0.001286307 -0.000585925 9 1 0.000092192 0.000012825 -0.000024835 10 6 0.000281263 0.000643942 -0.000312028 11 6 0.000059939 0.000632735 -0.000156410 12 1 0.000649123 -0.000681921 0.000812251 13 1 -0.000680077 0.000104427 0.000462729 14 1 -0.000506575 -0.000027137 0.000221946 15 1 0.000022196 -0.000161563 0.000055402 16 1 0.000108347 -0.000066919 0.000091546 17 16 0.001880479 -0.001403230 -0.003550586 18 8 -0.002311518 -0.000023983 0.002078471 19 8 -0.002175293 0.002751161 -0.000089096 ------------------------------------------------------------------- Cartesian Forces: Max 0.003550586 RMS 0.001174124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005283389 RMS 0.001095758 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05838 0.00105 0.00854 0.01062 0.01279 Eigenvalues --- 0.01693 0.01794 0.01931 0.01969 0.02122 Eigenvalues --- 0.02515 0.02885 0.04043 0.04416 0.04547 Eigenvalues --- 0.05373 0.06881 0.07901 0.08527 0.08583 Eigenvalues --- 0.08898 0.10170 0.10463 0.10688 0.10801 Eigenvalues --- 0.10911 0.13843 0.14283 0.14801 0.15502 Eigenvalues --- 0.17909 0.19911 0.25981 0.26333 0.26850 Eigenvalues --- 0.26933 0.27233 0.27937 0.27945 0.28095 Eigenvalues --- 0.30895 0.36935 0.37899 0.39006 0.45804 Eigenvalues --- 0.49673 0.56974 0.60335 0.72495 0.75575 Eigenvalues --- 0.77078 Eigenvectors required to have negative eigenvalues: R14 D12 D23 R19 D27 1 0.77789 0.19396 -0.19388 -0.18257 0.18135 D17 D10 D24 D28 R15 1 -0.16712 0.16093 -0.15867 0.14272 0.14017 RFO step: Lambda0=8.794054780D-07 Lambda=-1.75948910D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07519256 RMS(Int)= 0.00248042 Iteration 2 RMS(Cart)= 0.00394986 RMS(Int)= 0.00023935 Iteration 3 RMS(Cart)= 0.00001498 RMS(Int)= 0.00023926 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 -0.00072 0.00000 -0.00024 -0.00024 2.53421 R2 2.04005 0.00000 0.00000 -0.00034 -0.00034 2.03971 R3 2.03960 -0.00006 0.00000 0.00006 0.00006 2.03965 R4 2.80694 0.00158 0.00000 0.00569 0.00541 2.81235 R5 2.79054 0.00239 0.00000 0.00374 0.00357 2.79411 R6 2.53418 -0.00064 0.00000 -0.00173 -0.00173 2.53245 R7 2.81121 0.00009 0.00000 0.00169 0.00161 2.81282 R8 2.04294 -0.00003 0.00000 -0.00036 -0.00036 2.04258 R9 2.04353 -0.00014 0.00000 -0.00057 -0.00057 2.04296 R10 2.06408 0.00010 0.00000 -0.00102 -0.00102 2.06306 R11 2.63103 -0.00167 0.00000 -0.00643 -0.00628 2.62476 R12 2.62634 0.00093 0.00000 -0.00148 -0.00137 2.62497 R13 2.06408 0.00000 0.00000 -0.00101 -0.00101 2.06308 R14 3.67790 -0.00053 0.00000 -0.00248 -0.00248 3.67542 R15 2.66636 -0.00003 0.00000 0.00021 0.00049 2.66686 R16 2.05163 -0.00015 0.00000 -0.00007 -0.00007 2.05155 R17 2.06348 -0.00020 0.00000 -0.00026 -0.00026 2.06322 R18 2.70630 -0.00181 0.00000 -0.00408 -0.00408 2.70222 R19 2.79002 -0.00172 0.00000 -0.00720 -0.00720 2.78282 A1 2.15258 0.00008 0.00000 0.00109 0.00109 2.15368 A2 2.16011 -0.00018 0.00000 -0.00150 -0.00150 2.15861 A3 1.97040 0.00011 0.00000 0.00042 0.00042 1.97083 A4 2.16080 -0.00130 0.00000 -0.00819 -0.00767 2.15312 A5 2.12045 -0.00012 0.00000 -0.00264 -0.00212 2.11832 A6 2.00177 0.00141 0.00000 0.01079 0.00975 2.01152 A7 2.16381 -0.00008 0.00000 -0.00079 -0.00044 2.16337 A8 2.01465 -0.00111 0.00000 -0.00125 -0.00236 2.01229 A9 2.10400 0.00121 0.00000 0.00314 0.00348 2.10748 A10 2.15455 -0.00002 0.00000 -0.00057 -0.00057 2.15398 A11 2.15612 -0.00007 0.00000 -0.00005 -0.00006 2.15606 A12 1.97250 0.00009 0.00000 0.00064 0.00064 1.97314 A13 2.03530 0.00023 0.00000 -0.00151 -0.00134 2.03396 A14 2.08208 -0.00086 0.00000 0.00613 0.00546 2.08754 A15 2.09024 0.00062 0.00000 0.00451 0.00471 2.09495 A16 2.10692 -0.00079 0.00000 -0.00901 -0.00931 2.09760 A17 2.03039 0.00178 0.00000 0.01381 0.01393 2.04432 A18 1.58948 -0.00268 0.00000 -0.02793 -0.02769 1.56179 A19 2.11866 -0.00107 0.00000 -0.00915 -0.00913 2.10953 A20 1.66741 0.00287 0.00000 0.03572 0.03558 1.70299 A21 1.67132 0.00007 0.00000 0.00827 0.00842 1.67975 A22 2.05519 0.00189 0.00000 0.00870 0.00833 2.06352 A23 2.11345 -0.00074 0.00000 -0.00090 -0.00089 2.11255 A24 2.09942 -0.00105 0.00000 -0.00300 -0.00304 2.09639 A25 2.08780 -0.00033 0.00000 0.00070 0.00049 2.08829 A26 2.10072 0.00019 0.00000 0.00178 0.00186 2.10258 A27 2.08582 0.00013 0.00000 -0.00147 -0.00137 2.08445 A28 2.23171 0.00140 0.00000 0.01252 0.01252 2.24423 A29 2.06453 -0.00114 0.00000 0.01084 0.01084 2.07538 D1 3.13076 -0.00033 0.00000 -0.00294 -0.00299 3.12777 D2 0.01017 0.00038 0.00000 -0.00024 -0.00020 0.00998 D3 0.00431 -0.00029 0.00000 -0.00467 -0.00472 -0.00041 D4 -3.11628 0.00042 0.00000 -0.00198 -0.00193 -3.11821 D5 0.19312 -0.00101 0.00000 -0.11870 -0.11874 0.07438 D6 -2.98913 -0.00053 0.00000 -0.08754 -0.08758 -3.07671 D7 -2.96818 -0.00169 0.00000 -0.12136 -0.12149 -3.08968 D8 0.13274 -0.00121 0.00000 -0.09020 -0.09033 0.04241 D9 -0.18382 -0.00012 0.00000 0.04461 0.04460 -0.13922 D10 2.54940 0.00002 0.00000 0.06906 0.06908 2.61848 D11 2.97698 0.00056 0.00000 0.04728 0.04737 3.02435 D12 -0.57299 0.00070 0.00000 0.07172 0.07185 -0.50114 D13 3.11803 0.00016 0.00000 0.00875 0.00879 3.12682 D14 -0.03002 0.00021 0.00000 0.01299 0.01303 -0.01699 D15 0.01908 -0.00029 0.00000 -0.02382 -0.02386 -0.00478 D16 -3.12897 -0.00024 0.00000 -0.01958 -0.01962 3.13460 D17 0.39104 0.00028 0.00000 0.05869 0.05855 0.44959 D18 -2.99573 -0.00027 0.00000 0.03828 0.03811 -2.95763 D19 -1.30340 -0.00139 0.00000 0.03463 0.03441 -1.26899 D20 -2.78971 0.00071 0.00000 0.08859 0.08854 -2.70117 D21 0.10670 0.00017 0.00000 0.06818 0.06809 0.17480 D22 1.79904 -0.00095 0.00000 0.06454 0.06439 1.86343 D23 0.50245 0.00002 0.00000 -0.01457 -0.01466 0.48780 D24 -2.78239 -0.00012 0.00000 -0.00652 -0.00664 -2.78903 D25 -3.06049 0.00007 0.00000 0.00925 0.00927 -3.05121 D26 -0.06214 -0.00007 0.00000 0.01730 0.01729 -0.04486 D27 -0.49469 0.00019 0.00000 -0.00241 -0.00236 -0.49705 D28 2.83244 -0.00031 0.00000 -0.03126 -0.03120 2.80124 D29 2.90458 0.00035 0.00000 0.01582 0.01562 2.92020 D30 -0.05147 -0.00014 0.00000 -0.01304 -0.01322 -0.06470 D31 1.15560 -0.00134 0.00000 -0.01488 -0.01497 1.14062 D32 -1.80046 -0.00183 0.00000 -0.04373 -0.04382 -1.84427 D33 1.09257 -0.00174 0.00000 0.09969 0.09937 1.19194 D34 -1.01935 -0.00083 0.00000 0.10938 0.10992 -0.90942 D35 3.12766 -0.00027 0.00000 0.11078 0.11056 -3.04496 D36 0.04116 -0.00094 0.00000 -0.02036 -0.02045 0.02072 D37 -2.95841 -0.00081 0.00000 -0.02861 -0.02865 -2.98706 D38 2.99877 -0.00042 0.00000 0.00847 0.00834 3.00711 D39 -0.00080 -0.00028 0.00000 0.00022 0.00014 -0.00066 D40 2.05097 -0.00528 0.00000 -0.19526 -0.19526 1.85571 Item Value Threshold Converged? Maximum Force 0.005283 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.264415 0.001800 NO RMS Displacement 0.074232 0.001200 NO Predicted change in Energy=-1.023322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707896 2.081617 0.301140 2 6 0 -1.048917 0.916651 0.384851 3 6 0 -1.547012 -0.350478 -0.216088 4 6 0 -2.654112 -0.438660 -0.966061 5 1 0 0.671333 1.740221 1.472472 6 1 0 -1.353215 2.998224 0.747307 7 6 0 0.228928 0.806288 1.120467 8 6 0 -0.715984 -1.554426 0.058624 9 1 0 -3.000820 -1.361485 -1.409346 10 6 0 0.080391 -1.608774 1.195446 11 6 0 0.570733 -0.396293 1.725594 12 1 0 -0.948579 -2.459343 -0.506093 13 1 0 0.440073 -2.557295 1.582148 14 1 0 1.312513 -0.421971 2.526309 15 1 0 -2.652397 2.199791 -0.207703 16 1 0 -3.293411 0.404262 -1.188601 17 16 0 1.394016 0.325441 -0.798515 18 8 0 2.753523 0.425620 -0.366695 19 8 0 0.634351 -0.880667 -1.168354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341047 0.000000 3 C 2.491685 1.488234 0.000000 4 C 2.975386 2.497695 1.340114 0.000000 5 H 2.673818 2.195552 3.484726 4.663963 0.000000 6 H 1.079367 2.134694 3.489913 4.054644 2.491431 7 C 2.459481 1.478580 2.505683 3.770333 1.091724 8 C 3.776707 2.514655 1.488478 2.459930 3.844258 9 H 4.056151 3.495564 2.135312 1.080885 5.604477 10 C 4.197230 2.882737 2.494830 3.676790 3.411997 11 C 3.655305 2.478846 2.873512 4.200765 2.153807 12 H 4.674238 3.493019 2.211230 2.683947 4.916825 13 H 5.270129 3.964708 3.471629 4.533869 4.305131 14 H 4.510233 3.457471 3.962668 5.284983 2.489329 15 H 1.079337 2.137456 2.779536 2.745275 3.752516 16 H 2.747127 2.788556 2.136662 1.081085 4.958356 17 S 3.730315 2.778094 3.073391 4.123016 2.771508 18 O 4.805475 3.906979 4.372599 5.508969 3.073472 19 O 4.052242 2.911390 2.438495 3.324197 3.720805 6 7 8 9 10 6 H 0.000000 7 C 2.728920 0.000000 8 C 4.648330 2.755602 0.000000 9 H 5.135447 4.640093 2.722616 0.000000 10 C 4.845666 2.420787 1.389076 4.042271 0.000000 11 C 4.022607 1.388961 2.403269 4.849271 1.411241 12 H 5.614248 3.833610 1.091732 2.496568 2.162749 13 H 5.897172 3.401680 2.159477 4.713677 1.085635 14 H 4.687077 2.158511 3.389208 5.914128 2.167446 15 H 1.799281 3.465244 4.232585 3.774656 4.893069 16 H 3.773691 4.230873 3.469173 1.803386 4.595491 17 S 4.132870 2.295896 2.953081 4.746937 3.072894 18 O 4.972383 2.954682 4.017333 6.115009 3.704683 19 O 4.760879 2.872088 1.944950 3.674742 2.534672 11 12 13 14 15 11 C 0.000000 12 H 3.397780 0.000000 13 H 2.169695 2.509722 0.000000 14 H 1.091807 4.296381 2.492428 0.000000 15 H 4.567916 4.969866 5.949522 5.483518 0.000000 16 H 4.905612 3.763547 5.512420 5.974760 2.144058 17 S 2.751331 3.650792 3.858463 3.408772 4.498412 18 O 3.133335 4.695530 4.248273 3.341316 5.691831 19 O 2.934894 2.331625 3.227087 3.784289 4.605952 16 17 18 19 16 H 0.000000 17 S 4.704291 0.000000 18 O 6.102574 1.429953 0.000000 19 O 4.132647 1.472606 2.615327 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.789343 2.043159 0.123192 2 6 0 -1.082007 0.919306 0.310373 3 6 0 -1.530968 -0.418616 -0.162106 4 6 0 -2.638346 -0.622981 -0.888643 5 1 0 0.609647 1.912283 1.296655 6 1 0 -1.470124 3.011842 0.476441 7 6 0 0.204118 0.931781 1.039704 8 6 0 -0.648861 -1.556007 0.217101 9 1 0 -2.949322 -1.597248 -1.238515 10 6 0 0.156525 -1.469139 1.345523 11 6 0 0.599546 -0.192641 1.752813 12 1 0 -0.847366 -2.519404 -0.256547 13 1 0 0.557827 -2.360989 1.816866 14 1 0 1.346990 -0.111557 2.544517 15 1 0 -2.741256 2.073671 -0.384646 16 1 0 -3.313554 0.168118 -1.183601 17 16 0 1.375560 0.317845 -0.836980 18 8 0 2.732536 0.514059 -0.430926 19 8 0 0.664241 -0.947985 -1.082477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5410943 0.9429057 0.8701912 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9003798405 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 -0.018827 -0.008877 0.008558 Ang= -2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.663260108263E-02 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0002 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 0.000197461 0.000175557 -0.000371076 2 6 -0.000142421 -0.000115270 0.000041354 3 6 0.000136630 0.000066952 0.000167535 4 6 -0.000407674 -0.000153275 0.000474373 5 1 0.000001468 -0.000055282 0.000060742 6 1 -0.000008826 -0.000002626 0.000016768 7 6 -0.000532817 -0.000079173 -0.000184525 8 6 0.000121869 0.000300112 -0.000005174 9 1 -0.000001495 0.000005156 -0.000002884 10 6 -0.000189207 -0.000191360 -0.000011167 11 6 0.000045426 0.000039872 -0.000353524 12 1 0.000157839 0.000137318 -0.000294627 13 1 0.000013372 -0.000031723 -0.000051025 14 1 0.000028234 0.000005772 0.000020563 15 1 0.000010238 0.000024580 -0.000025319 16 1 -0.000013864 -0.000001867 -0.000004235 17 16 -0.000428035 -0.000004617 0.000600027 18 8 0.000639370 -0.000059906 -0.000321715 19 8 0.000372432 -0.000060217 0.000243910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639370 RMS 0.000219424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029011 RMS 0.000272811 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05062 0.00114 0.01061 0.01065 0.01268 Eigenvalues --- 0.01699 0.01825 0.01933 0.01970 0.02124 Eigenvalues --- 0.02516 0.02886 0.04026 0.04417 0.04545 Eigenvalues --- 0.05405 0.06907 0.07899 0.08527 0.08585 Eigenvalues --- 0.08941 0.10180 0.10481 0.10692 0.10802 Eigenvalues --- 0.10924 0.13844 0.14389 0.14839 0.15559 Eigenvalues --- 0.17944 0.20263 0.25991 0.26336 0.26850 Eigenvalues --- 0.26933 0.27245 0.27942 0.27947 0.28097 Eigenvalues --- 0.31025 0.36962 0.37955 0.39063 0.45824 Eigenvalues --- 0.49690 0.57010 0.60428 0.72509 0.75583 Eigenvalues --- 0.77081 Eigenvectors required to have negative eigenvalues: R14 D23 D12 D27 R19 1 0.78292 -0.19370 0.18878 0.18037 -0.17773 D17 D24 D10 D28 D20 1 -0.17046 -0.15742 0.15356 0.14047 -0.13761 RFO step: Lambda0=6.701196287D-07 Lambda=-5.58843092D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12017355 RMS(Int)= 0.00324350 Iteration 2 RMS(Cart)= 0.00561160 RMS(Int)= 0.00067036 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00067032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53421 0.00010 0.00000 0.00093 0.00093 2.53514 R2 2.03971 0.00000 0.00000 -0.00018 -0.00018 2.03952 R3 2.03965 0.00001 0.00000 -0.00005 -0.00005 2.03960 R4 2.81235 -0.00043 0.00000 -0.00091 -0.00155 2.81081 R5 2.79411 -0.00033 0.00000 -0.00192 -0.00215 2.79196 R6 2.53245 0.00010 0.00000 -0.00036 -0.00036 2.53209 R7 2.81282 0.00008 0.00000 -0.00036 -0.00068 2.81213 R8 2.04258 0.00000 0.00000 -0.00016 -0.00016 2.04242 R9 2.04296 0.00001 0.00000 0.00020 0.00020 2.04316 R10 2.06306 -0.00003 0.00000 0.00008 0.00008 2.06314 R11 2.62476 0.00009 0.00000 -0.00371 -0.00336 2.62140 R12 2.62497 -0.00043 0.00000 -0.00356 -0.00329 2.62169 R13 2.06308 0.00000 0.00000 -0.00053 -0.00053 2.06255 R14 3.67542 0.00003 0.00000 0.01351 0.01351 3.68893 R15 2.66686 -0.00003 0.00000 0.00342 0.00406 2.67092 R16 2.05155 0.00001 0.00000 -0.00050 -0.00050 2.05105 R17 2.06322 0.00003 0.00000 0.00046 0.00046 2.06367 R18 2.70222 0.00051 0.00000 -0.00015 -0.00015 2.70207 R19 2.78282 0.00013 0.00000 -0.00511 -0.00511 2.77771 A1 2.15368 -0.00001 0.00000 0.00029 0.00029 2.15397 A2 2.15861 0.00002 0.00000 -0.00004 -0.00004 2.15857 A3 1.97083 -0.00001 0.00000 -0.00024 -0.00024 1.97059 A4 2.15312 0.00024 0.00000 -0.00075 0.00066 2.15379 A5 2.11832 0.00013 0.00000 0.00103 0.00245 2.12077 A6 2.01152 -0.00037 0.00000 0.00014 -0.00288 2.00863 A7 2.16337 -0.00007 0.00000 0.00090 0.00224 2.16561 A8 2.01229 0.00023 0.00000 0.00320 -0.00009 2.01220 A9 2.10748 -0.00016 0.00000 -0.00379 -0.00245 2.10503 A10 2.15398 0.00000 0.00000 0.00074 0.00074 2.15472 A11 2.15606 0.00001 0.00000 -0.00030 -0.00030 2.15576 A12 1.97314 -0.00001 0.00000 -0.00045 -0.00045 1.97270 A13 2.03396 -0.00008 0.00000 -0.00177 -0.00104 2.03292 A14 2.08754 0.00024 0.00000 0.01627 0.01452 2.10207 A15 2.09495 -0.00013 0.00000 -0.00359 -0.00307 2.09188 A16 2.09760 0.00016 0.00000 -0.01192 -0.01328 2.08432 A17 2.04432 -0.00037 0.00000 0.00042 0.00123 2.04555 A18 1.56179 0.00076 0.00000 0.03758 0.03755 1.59934 A19 2.10953 0.00020 0.00000 0.00943 0.00996 2.11949 A20 1.70299 -0.00071 0.00000 -0.00905 -0.00878 1.69421 A21 1.67975 -0.00001 0.00000 -0.02051 -0.02057 1.65918 A22 2.06352 -0.00042 0.00000 -0.00455 -0.00520 2.05832 A23 2.11255 0.00014 0.00000 0.00315 0.00347 2.11602 A24 2.09639 0.00027 0.00000 0.00130 0.00167 2.09806 A25 2.08829 0.00011 0.00000 0.00413 0.00355 2.09184 A26 2.10258 -0.00005 0.00000 -0.00145 -0.00118 2.10140 A27 2.08445 -0.00006 0.00000 -0.00286 -0.00252 2.08193 A28 2.24423 -0.00040 0.00000 -0.00041 -0.00041 2.24382 A29 2.07538 0.00054 0.00000 0.00761 0.00761 2.08298 D1 3.12777 0.00006 0.00000 0.00073 0.00081 3.12858 D2 0.00998 -0.00009 0.00000 -0.02193 -0.02200 -0.01203 D3 -0.00041 0.00005 0.00000 -0.00003 0.00004 -0.00037 D4 -3.11821 -0.00010 0.00000 -0.02270 -0.02277 -3.14098 D5 0.07438 -0.00022 0.00000 -0.21665 -0.21664 -0.14226 D6 -3.07671 -0.00024 0.00000 -0.17902 -0.17893 3.02754 D7 -3.08968 -0.00008 0.00000 -0.19524 -0.19510 2.99840 D8 0.04241 -0.00009 0.00000 -0.15762 -0.15740 -0.11498 D9 -0.13922 0.00017 0.00000 0.11155 0.11141 -0.02780 D10 2.61848 0.00021 0.00000 0.14056 0.14063 2.75911 D11 3.02435 0.00003 0.00000 0.09063 0.09035 3.11470 D12 -0.50114 0.00007 0.00000 0.11965 0.11957 -0.38157 D13 3.12682 -0.00001 0.00000 0.00962 0.00962 3.13644 D14 -0.01699 -0.00001 0.00000 0.00821 0.00821 -0.00878 D15 -0.00478 0.00001 0.00000 -0.03000 -0.03000 -0.03478 D16 3.13460 0.00000 0.00000 -0.03141 -0.03141 3.10318 D17 0.44959 0.00026 0.00000 0.11655 0.11648 0.56607 D18 -2.95763 0.00027 0.00000 0.10961 0.10975 -2.84787 D19 -1.26899 0.00063 0.00000 0.10591 0.10612 -1.16287 D20 -2.70117 0.00025 0.00000 0.15289 0.15279 -2.54838 D21 0.17480 0.00025 0.00000 0.14595 0.14606 0.32086 D22 1.86343 0.00061 0.00000 0.14225 0.14243 2.00586 D23 0.48780 0.00000 0.00000 -0.02300 -0.02365 0.46414 D24 -2.78903 0.00005 0.00000 -0.02479 -0.02509 -2.81412 D25 -3.05121 0.00005 0.00000 0.00765 0.00718 -3.04404 D26 -0.04486 0.00010 0.00000 0.00586 0.00573 -0.03912 D27 -0.49705 -0.00015 0.00000 -0.02004 -0.01947 -0.51652 D28 2.80124 -0.00011 0.00000 -0.01939 -0.01914 2.78210 D29 2.92020 -0.00007 0.00000 -0.01129 -0.01091 2.90929 D30 -0.06470 -0.00002 0.00000 -0.01064 -0.01058 -0.07527 D31 1.14062 0.00034 0.00000 0.01651 0.01681 1.15743 D32 -1.84427 0.00038 0.00000 0.01716 0.01714 -1.82713 D33 1.19194 0.00063 0.00000 0.00660 0.00602 1.19796 D34 -0.90942 0.00040 0.00000 0.01367 0.01442 -0.89501 D35 -3.04496 0.00035 0.00000 0.01053 0.01036 -3.03460 D36 0.02072 0.00015 0.00000 -0.02424 -0.02425 -0.00353 D37 -2.98706 0.00010 0.00000 -0.02257 -0.02292 -3.00998 D38 3.00711 0.00010 0.00000 -0.02470 -0.02440 2.98271 D39 -0.00066 0.00005 0.00000 -0.02303 -0.02308 -0.02374 D40 1.85571 0.00103 0.00000 0.01491 0.01491 1.87062 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.414069 0.001800 NO RMS Displacement 0.121315 0.001200 NO Predicted change in Energy=-3.659193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635405 2.104599 0.170376 2 6 0 -1.044449 0.915642 0.362408 3 6 0 -1.561740 -0.357379 -0.207009 4 6 0 -2.741538 -0.476141 -0.831002 5 1 0 0.599837 1.710577 1.577939 6 1 0 -1.266748 3.026698 0.593044 7 6 0 0.185647 0.786257 1.170467 8 6 0 -0.686206 -1.544342 -0.009402 9 1 0 -3.105612 -1.405663 -1.245218 10 6 0 0.090265 -1.635243 1.136691 11 6 0 0.530506 -0.432913 1.735243 12 1 0 -0.878125 -2.416002 -0.637610 13 1 0 0.474152 -2.589832 1.482264 14 1 0 1.242471 -0.477277 2.562109 15 1 0 -2.533941 2.239186 -0.412227 16 1 0 -3.429153 0.346652 -0.969485 17 16 0 1.438415 0.392028 -0.730698 18 8 0 2.795564 0.474926 -0.288197 19 8 0 0.689580 -0.793052 -1.172790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341538 0.000000 3 C 2.491823 1.487416 0.000000 4 C 2.981025 2.498279 1.339924 0.000000 5 H 2.670729 2.193881 3.483518 4.663638 0.000000 6 H 1.079269 2.135221 3.489854 4.058669 2.487233 7 C 2.460577 1.477442 2.501740 3.764032 1.091767 8 C 3.774662 2.513583 1.488116 2.457737 3.842923 9 H 4.060462 3.495898 2.135490 1.080803 5.604598 10 C 4.230618 2.897258 2.483464 3.637918 3.413045 11 C 3.684963 2.486717 2.855791 4.158576 2.150373 12 H 4.654262 3.482463 2.211488 2.696808 4.911383 13 H 5.311211 3.981027 3.461553 4.489939 4.303309 14 H 4.546278 3.465388 3.942840 5.233119 2.483601 15 H 1.079309 2.137853 2.780187 2.755262 3.749767 16 H 2.758114 2.790072 2.136413 1.081193 4.958066 17 S 3.632245 2.762909 3.136366 4.270338 2.787757 18 O 4.743376 3.919595 4.436826 5.644349 3.135365 19 O 3.950447 2.878077 2.488169 3.462633 3.720581 6 7 8 9 10 6 H 0.000000 7 C 2.731747 0.000000 8 C 4.646975 2.753889 0.000000 9 H 5.138721 4.633835 2.720293 0.000000 10 C 4.885768 2.423613 1.387336 3.992471 0.000000 11 C 4.062468 1.387183 2.399885 4.801118 1.413390 12 H 5.593614 3.828213 1.091453 2.520252 2.166912 13 H 5.947003 3.402709 2.159757 4.653613 1.085371 14 H 4.738273 2.156400 3.386900 5.853499 2.168012 15 H 1.799034 3.465845 4.229832 3.782275 4.929180 16 H 3.781553 4.223674 3.467185 1.803141 4.555238 17 S 4.001460 2.310687 2.963749 4.913716 3.068302 18 O 4.877551 3.006044 4.034587 6.267087 3.715073 19 O 4.640676 2.870369 1.952100 3.844999 2.530251 11 12 13 14 15 11 C 0.000000 12 H 3.398133 0.000000 13 H 2.172434 2.520463 0.000000 14 H 1.092048 4.300440 2.493846 0.000000 15 H 4.598106 4.946039 5.996427 5.521516 0.000000 16 H 4.858207 3.774936 5.465327 5.913973 2.166478 17 S 2.754213 3.641436 3.836469 3.411255 4.392384 18 O 3.170011 4.687809 4.232757 3.382756 5.615303 19 O 2.934563 2.319070 3.213120 3.788783 4.490436 16 17 18 19 16 H 0.000000 17 S 4.873633 0.000000 18 O 6.263203 1.429872 0.000000 19 O 4.278343 1.469902 2.612555 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.641476 2.101977 0.180197 2 6 0 -1.047838 0.913563 0.367258 3 6 0 -1.574365 -0.361400 -0.189201 4 6 0 -2.763909 -0.482119 -0.794022 5 1 0 0.615647 1.712499 1.553696 6 1 0 -1.265966 3.025521 0.593573 7 6 0 0.194849 0.786801 1.156243 8 6 0 -0.696096 -1.547882 -0.001073 9 1 0 -3.134703 -1.413057 -1.198991 10 6 0 0.098376 -1.634778 1.132931 11 6 0 0.548307 -0.430376 1.719999 12 1 0 -0.898127 -2.421800 -0.622941 13 1 0 0.487453 -2.588197 1.475919 14 1 0 1.273244 -0.471895 2.535666 15 1 0 -2.549079 2.234675 -0.388622 16 1 0 -3.453433 0.340359 -0.924658 17 16 0 1.417312 0.385187 -0.763018 18 8 0 2.781307 0.469321 -0.342336 19 8 0 0.661303 -0.801297 -1.188833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5682279 0.9377016 0.8511176 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.5182413472 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998527 -0.051373 0.002385 0.017293 Ang= -6.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.648848039191E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0002 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 -0.000044702 -0.000212267 0.000057274 2 6 0.000281257 0.000152058 -0.000161171 3 6 0.000010318 -0.000016231 -0.000600014 4 6 0.000232711 0.000167577 -0.000109413 5 1 -0.000049108 0.000058494 -0.000010945 6 1 0.000007940 -0.000002044 -0.000009932 7 6 0.000444045 0.000055766 0.001116212 8 6 -0.000463941 -0.000719332 0.000495312 9 1 0.000018599 -0.000003994 -0.000012647 10 6 -0.000231301 0.000059714 -0.000172245 11 6 0.000094934 0.000267937 0.000154646 12 1 -0.000047390 -0.000089289 0.000206935 13 1 0.000119518 0.000080412 -0.000024440 14 1 -0.000003099 -0.000035087 -0.000071469 15 1 -0.000004724 -0.000046410 0.000031148 16 1 0.000025957 -0.000008972 0.000037703 17 16 0.000441315 -0.000314848 -0.000957651 18 8 -0.000930669 0.000085940 0.000375711 19 8 0.000098340 0.000520576 -0.000345013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116212 RMS 0.000323546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001300773 RMS 0.000369703 Search for a saddle point. Step number 8 out of a maximum of 98 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05452 0.00213 0.01061 0.01081 0.01253 Eigenvalues --- 0.01701 0.01840 0.01935 0.01969 0.02126 Eigenvalues --- 0.02521 0.02883 0.04002 0.04417 0.04543 Eigenvalues --- 0.05412 0.06904 0.07907 0.08527 0.08586 Eigenvalues --- 0.08962 0.10190 0.10494 0.10692 0.10803 Eigenvalues --- 0.10941 0.13835 0.14432 0.14852 0.15599 Eigenvalues --- 0.17954 0.20369 0.25996 0.26338 0.26850 Eigenvalues --- 0.26934 0.27251 0.27944 0.27952 0.28097 Eigenvalues --- 0.31101 0.36971 0.37968 0.39078 0.45834 Eigenvalues --- 0.49696 0.57025 0.60422 0.72510 0.75587 Eigenvalues --- 0.77085 Eigenvectors required to have negative eigenvalues: R14 D23 D12 D27 R19 1 -0.78021 0.19792 -0.19712 -0.18279 0.17655 D17 D10 D24 D28 R15 1 0.16808 -0.16407 0.15988 -0.13902 -0.13516 RFO step: Lambda0=1.811804528D-05 Lambda=-1.09280487D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03160226 RMS(Int)= 0.00020670 Iteration 2 RMS(Cart)= 0.00035551 RMS(Int)= 0.00004446 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53514 -0.00022 0.00000 -0.00039 -0.00039 2.53475 R2 2.03952 0.00000 0.00000 0.00004 0.00004 2.03956 R3 2.03960 -0.00002 0.00000 -0.00002 -0.00002 2.03957 R4 2.81081 0.00060 0.00000 0.00125 0.00121 2.81202 R5 2.79196 0.00052 0.00000 0.00095 0.00094 2.79290 R6 2.53209 -0.00022 0.00000 -0.00022 -0.00022 2.53187 R7 2.81213 -0.00010 0.00000 0.00099 0.00097 2.81310 R8 2.04242 0.00000 0.00000 0.00006 0.00006 2.04248 R9 2.04316 -0.00003 0.00000 -0.00006 -0.00006 2.04310 R10 2.06314 0.00003 0.00000 -0.00015 -0.00015 2.06299 R11 2.62140 -0.00037 0.00000 0.00154 0.00156 2.62295 R12 2.62169 0.00027 0.00000 0.00227 0.00228 2.62397 R13 2.06255 -0.00004 0.00000 0.00011 0.00011 2.06265 R14 3.68893 0.00039 0.00000 -0.01828 -0.01828 3.67066 R15 2.67092 0.00028 0.00000 -0.00254 -0.00250 2.66842 R16 2.05105 -0.00004 0.00000 0.00009 0.00009 2.05114 R17 2.06367 -0.00005 0.00000 -0.00017 -0.00017 2.06350 R18 2.70207 -0.00076 0.00000 -0.00042 -0.00042 2.70164 R19 2.77771 -0.00061 0.00000 0.00286 0.00286 2.78058 A1 2.15397 0.00002 0.00000 -0.00005 -0.00005 2.15392 A2 2.15857 -0.00005 0.00000 -0.00011 -0.00011 2.15846 A3 1.97059 0.00003 0.00000 0.00015 0.00015 1.97074 A4 2.15379 -0.00041 0.00000 -0.00160 -0.00151 2.15228 A5 2.12077 -0.00008 0.00000 -0.00057 -0.00047 2.12029 A6 2.00863 0.00050 0.00000 0.00216 0.00197 2.01060 A7 2.16561 -0.00003 0.00000 -0.00110 -0.00101 2.16460 A8 2.01220 -0.00024 0.00000 0.00039 0.00018 2.01238 A9 2.10503 0.00026 0.00000 0.00092 0.00101 2.10604 A10 2.15472 0.00000 0.00000 -0.00019 -0.00019 2.15453 A11 2.15576 -0.00003 0.00000 -0.00004 -0.00004 2.15572 A12 1.97270 0.00003 0.00000 0.00024 0.00024 1.97293 A13 2.03292 0.00014 0.00000 0.00013 0.00018 2.03309 A14 2.10207 -0.00034 0.00000 -0.00376 -0.00387 2.09820 A15 2.09188 0.00024 0.00000 0.00102 0.00105 2.09293 A16 2.08432 -0.00029 0.00000 0.00272 0.00264 2.08696 A17 2.04555 0.00053 0.00000 0.00023 0.00029 2.04584 A18 1.59934 -0.00098 0.00000 -0.01154 -0.01154 1.58779 A19 2.11949 -0.00021 0.00000 -0.00362 -0.00360 2.11589 A20 1.69421 0.00099 0.00000 0.00656 0.00658 1.70079 A21 1.65918 -0.00013 0.00000 0.00707 0.00708 1.66625 A22 2.05832 0.00063 0.00000 0.00221 0.00216 2.06048 A23 2.11602 -0.00021 0.00000 -0.00157 -0.00155 2.11447 A24 2.09806 -0.00041 0.00000 -0.00090 -0.00088 2.09718 A25 2.09184 -0.00010 0.00000 -0.00065 -0.00070 2.09115 A26 2.10140 0.00006 0.00000 -0.00006 -0.00004 2.10136 A27 2.08193 0.00003 0.00000 0.00076 0.00078 2.08271 A28 2.24382 0.00063 0.00000 0.00136 0.00136 2.24518 A29 2.08298 -0.00050 0.00000 -0.00203 -0.00203 2.08096 D1 3.12858 -0.00010 0.00000 -0.00018 -0.00018 3.12840 D2 -0.01203 0.00012 0.00000 0.00499 0.00498 -0.00705 D3 -0.00037 -0.00008 0.00000 0.00034 0.00035 -0.00002 D4 -3.14098 0.00014 0.00000 0.00551 0.00551 -3.13547 D5 -0.14226 -0.00008 0.00000 0.05365 0.05365 -0.08861 D6 3.02754 0.00005 0.00000 0.04490 0.04490 3.07244 D7 2.99840 -0.00029 0.00000 0.04878 0.04879 3.04720 D8 -0.11498 -0.00016 0.00000 0.04003 0.04004 -0.07494 D9 -0.02780 -0.00012 0.00000 -0.02759 -0.02760 -0.05541 D10 2.75911 0.00005 0.00000 -0.03524 -0.03524 2.72387 D11 3.11470 0.00009 0.00000 -0.02282 -0.02284 3.09186 D12 -0.38157 0.00026 0.00000 -0.03048 -0.03048 -0.41205 D13 3.13644 0.00006 0.00000 -0.00247 -0.00247 3.13397 D14 -0.00878 0.00005 0.00000 -0.00190 -0.00190 -0.01068 D15 -0.03478 -0.00009 0.00000 0.00672 0.00671 -0.02807 D16 3.10318 -0.00009 0.00000 0.00728 0.00728 3.11046 D17 0.56607 -0.00031 0.00000 -0.02895 -0.02895 0.53712 D18 -2.84787 -0.00024 0.00000 -0.03219 -0.03218 -2.88005 D19 -1.16287 -0.00086 0.00000 -0.03020 -0.03018 -1.19306 D20 -2.54838 -0.00018 0.00000 -0.03734 -0.03734 -2.58572 D21 0.32086 -0.00011 0.00000 -0.04058 -0.04058 0.28029 D22 2.00586 -0.00073 0.00000 -0.03859 -0.03858 1.96728 D23 0.46414 -0.00019 0.00000 0.00521 0.00516 0.46931 D24 -2.81412 -0.00025 0.00000 0.00563 0.00561 -2.80852 D25 -3.04404 -0.00004 0.00000 -0.00292 -0.00296 -3.04699 D26 -0.03912 -0.00010 0.00000 -0.00250 -0.00251 -0.04163 D27 -0.51652 0.00027 0.00000 0.00284 0.00288 -0.51364 D28 2.78210 0.00024 0.00000 0.00484 0.00486 2.78696 D29 2.90929 0.00008 0.00000 0.00555 0.00557 2.91486 D30 -0.07527 0.00005 0.00000 0.00755 0.00755 -0.06772 D31 1.15743 -0.00035 0.00000 -0.00627 -0.00625 1.15119 D32 -1.82713 -0.00038 0.00000 -0.00427 -0.00427 -1.83140 D33 1.19796 -0.00092 0.00000 -0.00225 -0.00229 1.19567 D34 -0.89501 -0.00056 0.00000 -0.00384 -0.00377 -0.89878 D35 -3.03460 -0.00050 0.00000 -0.00279 -0.00282 -3.03742 D36 -0.00353 -0.00021 0.00000 0.00813 0.00813 0.00459 D37 -3.00998 -0.00015 0.00000 0.00778 0.00775 -3.00222 D38 2.98271 -0.00016 0.00000 0.00609 0.00611 2.98881 D39 -0.02374 -0.00011 0.00000 0.00574 0.00573 -0.01800 D40 1.87062 -0.00130 0.00000 -0.01370 -0.01370 1.85691 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.107309 0.001800 NO RMS Displacement 0.031615 0.001200 NO Predicted change in Energy=-4.671254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652468 2.099041 0.202696 2 6 0 -1.043110 0.915671 0.368474 3 6 0 -1.555692 -0.355785 -0.210292 4 6 0 -2.718441 -0.465519 -0.866837 5 1 0 0.620357 1.718154 1.553463 6 1 0 -1.288495 3.020163 0.631560 7 6 0 0.199254 0.791294 1.159272 8 6 0 -0.691014 -1.547888 0.007058 9 1 0 -3.078660 -1.392761 -1.289527 10 6 0 0.089142 -1.628884 1.152855 11 6 0 0.542713 -0.424540 1.734032 12 1 0 -0.894643 -2.430137 -0.602503 13 1 0 0.466720 -2.582232 1.508795 14 1 0 1.262416 -0.464275 2.554290 15 1 0 -2.562774 2.229399 -0.362308 16 1 0 -3.394461 0.363027 -1.026270 17 16 0 1.419516 0.375608 -0.751396 18 8 0 2.774370 0.466216 -0.304121 19 8 0 0.668791 -0.817828 -1.172336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341330 0.000000 3 C 2.491204 1.488056 0.000000 4 C 2.976100 2.498082 1.339806 0.000000 5 H 2.671213 2.194380 3.485290 4.666247 0.000000 6 H 1.079289 2.135021 3.489575 4.054617 2.487739 7 C 2.460511 1.477938 2.504262 3.767976 1.091689 8 C 3.776607 2.514700 1.488629 2.458796 3.844229 9 H 4.056284 3.495896 2.135299 1.080834 5.607416 10 C 4.222965 2.893442 2.486850 3.648985 3.412527 11 C 3.678624 2.485106 2.861542 4.171490 2.151691 12 H 4.662199 3.487014 2.212182 2.693665 4.914442 13 H 5.301997 3.976839 3.464459 4.502150 4.303362 14 H 4.538407 3.463740 3.949230 5.248937 2.485335 15 H 1.079296 2.137592 2.778579 2.746155 3.750183 16 H 2.749299 2.789189 2.136255 1.081162 4.960863 17 S 3.649329 2.758679 3.111205 4.224159 2.784504 18 O 4.745511 3.902249 4.408392 5.599621 3.107690 19 O 3.973296 2.882658 2.467253 3.419180 3.723376 6 7 8 9 10 6 H 0.000000 7 C 2.731251 0.000000 8 C 4.649094 2.755349 0.000000 9 H 5.135092 4.638042 2.721406 0.000000 10 C 4.876809 2.422690 1.388544 4.006988 0.000000 11 C 4.053979 1.388008 2.401340 4.815985 1.412069 12 H 5.602124 3.831198 1.091509 2.513579 2.165900 13 H 5.936089 3.402114 2.159961 4.670671 1.085418 14 H 4.727086 2.157045 3.387994 5.872135 2.167236 15 H 1.799130 3.465855 4.231763 3.774377 4.920846 16 H 3.774104 4.227859 3.468140 1.803282 4.566376 17 S 4.029834 2.304883 2.954561 4.863158 3.068234 18 O 4.889275 2.979667 4.020240 6.219709 3.704412 19 O 4.670672 2.871608 1.942428 3.793109 2.529885 11 12 13 14 15 11 C 0.000000 12 H 3.398207 0.000000 13 H 2.170747 2.516749 0.000000 14 H 1.091960 4.299171 2.492376 0.000000 15 H 4.591523 4.954960 5.985871 5.513121 0.000000 16 H 4.872461 3.772325 5.478123 5.932230 2.148463 17 S 2.754337 3.640015 3.842539 3.414330 4.409826 18 O 3.150842 4.683967 4.231424 3.364867 5.621148 19 O 2.935565 2.317019 3.215963 3.790136 4.514947 16 17 18 19 16 H 0.000000 17 S 4.821835 0.000000 18 O 6.211813 1.429648 0.000000 19 O 4.233884 1.471417 2.614580 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.675330 2.087005 0.175791 2 6 0 -1.051112 0.914049 0.359341 3 6 0 -1.559901 -0.375869 -0.180616 4 6 0 -2.732047 -0.512784 -0.814974 5 1 0 0.623133 1.761053 1.497230 6 1 0 -1.313945 3.021656 0.576658 7 6 0 0.205257 0.820921 1.132105 8 6 0 -0.679476 -1.553781 0.050448 9 1 0 -3.089513 -1.453369 -1.209589 10 6 0 0.120135 -1.599702 1.184718 11 6 0 0.570660 -0.377405 1.729653 12 1 0 -0.883908 -2.452275 -0.534624 13 1 0 0.513348 -2.540497 1.556767 14 1 0 1.304072 -0.390427 2.538549 15 1 0 -2.596067 2.194797 -0.376933 16 1 0 -3.419135 0.304952 -0.982689 17 16 0 1.398310 0.372062 -0.788218 18 8 0 2.759294 0.486792 -0.365782 19 8 0 0.653197 -0.838479 -1.168302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592043 0.9423392 0.8588811 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7700007734 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011385 -0.002193 -0.004549 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644088024569E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0002 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 0.000018617 0.000068342 -0.000001479 2 6 0.000030738 -0.000115597 0.000072529 3 6 0.000021895 0.000028210 0.000081217 4 6 -0.000007950 -0.000048325 -0.000059251 5 1 -0.000002407 -0.000004232 0.000011958 6 1 -0.000002630 0.000000948 0.000000129 7 6 -0.000069180 0.000063958 -0.000175171 8 6 -0.000054162 0.000089411 -0.000120539 9 1 -0.000004226 0.000001299 -0.000002630 10 6 0.000158764 0.000039035 0.000078222 11 6 0.000003119 -0.000120401 0.000025255 12 1 -0.000021337 -0.000019052 0.000011386 13 1 -0.000011857 -0.000012595 0.000015872 14 1 -0.000004889 0.000001472 0.000014715 15 1 -0.000002753 0.000012043 -0.000005819 16 1 -0.000011647 0.000004151 -0.000008498 17 16 0.000078637 0.000161113 0.000063724 18 8 0.000021334 -0.000008778 0.000011632 19 8 -0.000140066 -0.000141001 -0.000013251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175171 RMS 0.000063561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196120 RMS 0.000039245 Search for a saddle point. Step number 9 out of a maximum of 98 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05574 0.00210 0.01062 0.01160 0.01218 Eigenvalues --- 0.01700 0.01845 0.01934 0.01959 0.02120 Eigenvalues --- 0.02507 0.02879 0.04011 0.04417 0.04546 Eigenvalues --- 0.05408 0.06913 0.07914 0.08527 0.08586 Eigenvalues --- 0.08962 0.10188 0.10491 0.10692 0.10803 Eigenvalues --- 0.10937 0.13842 0.14453 0.14854 0.15595 Eigenvalues --- 0.17970 0.20417 0.25996 0.26337 0.26850 Eigenvalues --- 0.26934 0.27253 0.27944 0.27953 0.28097 Eigenvalues --- 0.31114 0.36975 0.37980 0.39081 0.45834 Eigenvalues --- 0.49698 0.57028 0.60415 0.72533 0.75588 Eigenvalues --- 0.77086 Eigenvectors required to have negative eigenvalues: R14 D12 D23 D27 R19 1 -0.77891 -0.19955 0.19799 -0.18072 0.17886 D10 D17 D24 D28 R15 1 -0.16407 0.16380 0.15923 -0.13700 -0.13686 RFO step: Lambda0=3.778762164D-07 Lambda=-9.32489116D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180869 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53475 0.00007 0.00000 0.00013 0.00013 2.53487 R2 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R3 2.03957 0.00001 0.00000 0.00001 0.00001 2.03958 R4 2.81202 -0.00003 0.00000 -0.00018 -0.00018 2.81183 R5 2.79290 -0.00008 0.00000 -0.00021 -0.00021 2.79269 R6 2.53187 0.00006 0.00000 0.00013 0.00013 2.53199 R7 2.81310 -0.00004 0.00000 -0.00020 -0.00020 2.81291 R8 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R9 2.04310 0.00001 0.00000 0.00002 0.00002 2.04312 R10 2.06299 0.00000 0.00000 0.00004 0.00004 2.06304 R11 2.62295 0.00009 0.00000 0.00002 0.00003 2.62298 R12 2.62397 0.00011 0.00000 -0.00005 -0.00005 2.62392 R13 2.06265 0.00001 0.00000 0.00006 0.00006 2.06271 R14 3.67066 -0.00006 0.00000 0.00242 0.00242 3.67307 R15 2.66842 -0.00008 0.00000 0.00002 0.00002 2.66844 R16 2.05114 0.00001 0.00000 0.00004 0.00004 2.05118 R17 2.06350 0.00001 0.00000 0.00001 0.00001 2.06352 R18 2.70164 0.00002 0.00000 0.00008 0.00008 2.70172 R19 2.78058 0.00020 0.00000 0.00014 0.00014 2.78071 A1 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A2 2.15846 0.00001 0.00000 0.00008 0.00008 2.15854 A3 1.97074 -0.00001 0.00000 -0.00006 -0.00006 1.97068 A4 2.15228 0.00006 0.00000 0.00028 0.00028 2.15256 A5 2.12029 -0.00006 0.00000 -0.00039 -0.00039 2.11990 A6 2.01060 0.00000 0.00000 0.00011 0.00011 2.01071 A7 2.16460 0.00008 0.00000 0.00032 0.00032 2.16492 A8 2.01238 -0.00003 0.00000 -0.00001 -0.00001 2.01237 A9 2.10604 -0.00005 0.00000 -0.00029 -0.00029 2.10575 A10 2.15453 0.00000 0.00000 0.00001 0.00001 2.15453 A11 2.15572 0.00001 0.00000 0.00006 0.00006 2.15578 A12 1.97293 -0.00001 0.00000 -0.00006 -0.00006 1.97287 A13 2.03309 -0.00002 0.00000 0.00000 0.00000 2.03309 A14 2.09820 0.00005 0.00000 0.00015 0.00015 2.09835 A15 2.09293 -0.00003 0.00000 -0.00024 -0.00024 2.09269 A16 2.08696 0.00005 0.00000 0.00077 0.00077 2.08773 A17 2.04584 -0.00003 0.00000 -0.00017 -0.00017 2.04567 A18 1.58779 -0.00001 0.00000 -0.00112 -0.00112 1.58668 A19 2.11589 -0.00002 0.00000 -0.00031 -0.00031 2.11557 A20 1.70079 -0.00005 0.00000 -0.00057 -0.00057 1.70022 A21 1.66625 0.00005 0.00000 0.00065 0.00065 1.66690 A22 2.06048 -0.00004 0.00000 0.00002 0.00002 2.06050 A23 2.11447 0.00002 0.00000 0.00002 0.00002 2.11449 A24 2.09718 0.00002 0.00000 0.00008 0.00008 2.09726 A25 2.09115 -0.00003 0.00000 -0.00015 -0.00015 2.09099 A26 2.10136 0.00001 0.00000 0.00006 0.00006 2.10143 A27 2.08271 0.00001 0.00000 0.00010 0.00010 2.08281 A28 2.24518 -0.00003 0.00000 -0.00036 -0.00036 2.24482 A29 2.08096 -0.00005 0.00000 -0.00008 -0.00008 2.08088 D1 3.12840 0.00001 0.00000 0.00039 0.00039 3.12880 D2 -0.00705 -0.00002 0.00000 -0.00028 -0.00028 -0.00733 D3 -0.00002 0.00001 0.00000 0.00050 0.00050 0.00048 D4 -3.13547 -0.00002 0.00000 -0.00017 -0.00017 -3.13564 D5 -0.08861 0.00001 0.00000 0.00324 0.00324 -0.08537 D6 3.07244 -0.00001 0.00000 0.00159 0.00159 3.07403 D7 3.04720 0.00004 0.00000 0.00387 0.00387 3.05107 D8 -0.07494 0.00001 0.00000 0.00222 0.00222 -0.07272 D9 -0.05541 0.00002 0.00000 -0.00012 -0.00012 -0.05553 D10 2.72387 0.00001 0.00000 -0.00044 -0.00044 2.72343 D11 3.09186 -0.00001 0.00000 -0.00075 -0.00075 3.09111 D12 -0.41205 -0.00002 0.00000 -0.00107 -0.00107 -0.41312 D13 3.13397 -0.00001 0.00000 -0.00069 -0.00069 3.13329 D14 -0.01068 -0.00001 0.00000 -0.00075 -0.00075 -0.01142 D15 -0.02807 0.00001 0.00000 0.00105 0.00105 -0.02701 D16 3.11046 0.00002 0.00000 0.00099 0.00099 3.11146 D17 0.53712 0.00000 0.00000 -0.00262 -0.00262 0.53450 D18 -2.88005 0.00001 0.00000 -0.00154 -0.00154 -2.88160 D19 -1.19306 0.00005 0.00000 -0.00140 -0.00140 -1.19446 D20 -2.58572 -0.00003 0.00000 -0.00422 -0.00422 -2.58994 D21 0.28029 -0.00002 0.00000 -0.00314 -0.00314 0.27715 D22 1.96728 0.00003 0.00000 -0.00300 -0.00300 1.96428 D23 0.46931 0.00002 0.00000 0.00008 0.00008 0.46939 D24 -2.80852 0.00001 0.00000 0.00022 0.00022 -2.80830 D25 -3.04699 0.00000 0.00000 -0.00020 -0.00020 -3.04719 D26 -0.04163 0.00000 0.00000 -0.00006 -0.00006 -0.04169 D27 -0.51364 0.00001 0.00000 0.00172 0.00172 -0.51193 D28 2.78696 0.00000 0.00000 0.00085 0.00085 2.78781 D29 2.91486 0.00000 0.00000 0.00056 0.00056 2.91542 D30 -0.06772 -0.00001 0.00000 -0.00030 -0.00030 -0.06803 D31 1.15119 -0.00002 0.00000 0.00023 0.00023 1.15142 D32 -1.83140 -0.00003 0.00000 -0.00063 -0.00063 -1.83203 D33 1.19567 0.00004 0.00000 0.00125 0.00125 1.19691 D34 -0.89878 0.00000 0.00000 0.00070 0.00070 -0.89808 D35 -3.03742 0.00001 0.00000 0.00099 0.00099 -3.03643 D36 0.00459 -0.00001 0.00000 -0.00049 -0.00049 0.00411 D37 -3.00222 -0.00001 0.00000 -0.00062 -0.00062 -3.00285 D38 2.98881 -0.00001 0.00000 0.00036 0.00036 2.98918 D39 -0.01800 0.00000 0.00000 0.00023 0.00023 -0.01778 D40 1.85691 -0.00001 0.00000 -0.00118 -0.00118 1.85574 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007562 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-2.773060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653254 2.098962 0.204409 2 6 0 -1.043737 0.915478 0.369330 3 6 0 -1.556149 -0.355833 -0.209655 4 6 0 -2.717424 -0.465357 -0.868978 5 1 0 0.620617 1.718492 1.552559 6 1 0 -1.288938 3.019932 0.633296 7 6 0 0.199329 0.791474 1.158874 8 6 0 -0.692136 -1.548096 0.008749 9 1 0 -3.076976 -1.392594 -1.292239 10 6 0 0.089611 -1.628638 1.153462 11 6 0 0.543599 -0.424050 1.733835 12 1 0 -0.896560 -2.430830 -0.599899 13 1 0 0.467353 -2.581905 1.509512 14 1 0 1.264003 -0.463335 2.553509 15 1 0 -2.564054 2.229570 -0.359748 16 1 0 -3.392831 0.363347 -1.030272 17 16 0 1.419227 0.375312 -0.752084 18 8 0 2.774297 0.464514 -0.305052 19 8 0 0.667541 -0.817723 -1.172704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341396 0.000000 3 C 2.491364 1.487959 0.000000 4 C 2.976634 2.498268 1.339874 0.000000 5 H 2.670723 2.194297 3.485188 4.666429 0.000000 6 H 1.079285 2.135071 3.489665 4.055199 2.487005 7 C 2.460201 1.477826 2.504174 3.768190 1.091712 8 C 3.776647 2.514526 1.488526 2.458561 3.844121 9 H 4.056835 3.496008 2.135364 1.080832 5.607489 10 C 4.222947 2.893418 2.487297 3.650059 3.412408 11 C 3.678437 2.485125 2.861948 4.172603 2.151576 12 H 4.662458 3.486954 2.212004 2.692775 4.914446 13 H 5.301961 3.976821 3.464895 4.503310 4.303343 14 H 4.538064 3.463731 3.949670 5.250256 2.485199 15 H 1.079300 2.137698 2.778976 2.746902 3.749700 16 H 2.750077 2.789619 2.136359 1.081175 4.961371 17 S 3.650478 2.759627 3.111538 4.222828 2.784473 18 O 4.747018 3.903274 4.408496 5.598363 3.108298 19 O 3.973611 2.882764 2.466902 3.416782 3.723124 6 7 8 9 10 6 H 0.000000 7 C 2.730786 0.000000 8 C 4.648991 2.755192 0.000000 9 H 5.135675 4.638134 2.721068 0.000000 10 C 4.876492 2.422604 1.388519 4.008047 0.000000 11 C 4.053442 1.388021 2.401342 4.817029 1.412080 12 H 5.602280 3.831122 1.091541 2.512267 2.165715 13 H 5.935731 3.402128 2.159969 4.671888 1.085440 14 H 4.726296 2.157101 3.388066 5.873449 2.167316 15 H 1.799092 3.465633 4.232095 3.775276 4.921129 16 H 3.775085 4.228387 3.467986 1.803253 4.567723 17 S 4.030813 2.305017 2.955709 4.861389 3.068355 18 O 4.890863 2.980007 4.020600 6.217780 3.703524 19 O 4.670872 2.871410 1.943707 3.790274 2.530343 11 12 13 14 15 11 C 0.000000 12 H 3.398167 0.000000 13 H 2.170823 2.516485 0.000000 14 H 1.091967 4.299192 2.492574 0.000000 15 H 4.591546 4.955556 5.986139 5.512969 0.000000 16 H 4.873988 3.771474 5.479602 5.934054 2.149247 17 S 2.754178 3.641491 3.842657 3.413849 4.411205 18 O 3.150019 4.684564 4.230284 3.363519 5.622847 19 O 2.935696 2.318757 3.216628 3.790253 4.515540 16 17 18 19 16 H 0.000000 17 S 4.820107 0.000000 18 O 6.210446 1.429688 0.000000 19 O 4.231056 1.471490 2.614454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.676864 2.086472 0.175958 2 6 0 -1.051966 0.913810 0.359553 3 6 0 -1.559986 -0.376608 -0.179667 4 6 0 -2.730626 -0.514384 -0.816755 5 1 0 0.622716 1.762938 1.495054 6 1 0 -1.315573 3.021445 0.576149 7 6 0 0.205105 0.822191 1.131142 8 6 0 -0.679671 -1.554083 0.053377 9 1 0 -3.086994 -1.455434 -1.211249 10 6 0 0.121502 -1.598335 1.186579 11 6 0 0.571854 -0.375191 1.729784 12 1 0 -0.884451 -2.453583 -0.530083 13 1 0 0.515303 -2.538583 1.559452 14 1 0 1.305939 -0.386824 2.538100 15 1 0 -2.598120 2.193690 -0.376020 16 1 0 -3.417504 0.303028 -0.986978 17 16 0 1.398046 0.371942 -0.789084 18 8 0 2.759195 0.486207 -0.366917 19 8 0 0.652538 -0.838829 -1.167946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588565 0.9421911 0.8589940 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7631904826 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000408 -0.000079 -0.000178 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.644062129027E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0002 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 0.000002396 -0.000002013 -0.000002225 2 6 -0.000004128 0.000003024 -0.000003411 3 6 -0.000001682 -0.000001752 -0.000006017 4 6 0.000000313 0.000001743 0.000002941 5 1 -0.000001839 0.000002283 0.000004114 6 1 0.000000124 0.000000071 -0.000000046 7 6 0.000006583 0.000017173 0.000002942 8 6 -0.000003472 -0.000000729 -0.000006215 9 1 0.000000235 0.000000023 -0.000000010 10 6 0.000006250 0.000005449 0.000005838 11 6 0.000004779 -0.000018455 0.000002542 12 1 -0.000000206 -0.000001078 0.000001744 13 1 -0.000000671 0.000000358 0.000001411 14 1 -0.000001263 -0.000000396 0.000000703 15 1 -0.000000153 -0.000000352 0.000000014 16 1 0.000000288 -0.000000157 0.000000155 17 16 -0.000006839 0.000000046 0.000007314 18 8 -0.000000157 0.000002346 0.000000277 19 8 -0.000000559 -0.000007584 -0.000012071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018455 RMS 0.000004815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030017 RMS 0.000004802 Search for a saddle point. Step number 10 out of a maximum of 98 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05734 0.00205 0.01042 0.01083 0.01180 Eigenvalues --- 0.01694 0.01819 0.01930 0.01957 0.02109 Eigenvalues --- 0.02509 0.02886 0.04012 0.04417 0.04547 Eigenvalues --- 0.05483 0.06920 0.07924 0.08527 0.08586 Eigenvalues --- 0.08986 0.10188 0.10491 0.10693 0.10804 Eigenvalues --- 0.10937 0.13843 0.14514 0.14855 0.15594 Eigenvalues --- 0.17984 0.20684 0.25997 0.26340 0.26851 Eigenvalues --- 0.26934 0.27254 0.27944 0.27956 0.28098 Eigenvalues --- 0.31277 0.36977 0.38008 0.39084 0.45837 Eigenvalues --- 0.49702 0.57037 0.60409 0.72561 0.75588 Eigenvalues --- 0.77087 Eigenvectors required to have negative eigenvalues: R14 D12 D23 R19 D27 1 -0.78200 -0.19807 0.19734 0.18071 -0.17741 D17 D10 D24 R15 D28 1 0.16123 -0.16077 0.15853 -0.13833 -0.13332 RFO step: Lambda0=2.361435214D-10 Lambda=-1.21484144D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022083 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R2 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R3 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R4 2.81183 0.00001 0.00000 0.00001 0.00001 2.81185 R5 2.79269 0.00001 0.00000 0.00002 0.00002 2.79270 R6 2.53199 0.00000 0.00000 -0.00001 -0.00001 2.53199 R7 2.81291 0.00000 0.00000 0.00001 0.00001 2.81291 R8 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R9 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R10 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R11 2.62298 0.00001 0.00000 0.00001 0.00001 2.62299 R12 2.62392 0.00001 0.00000 0.00001 0.00001 2.62393 R13 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R14 3.67307 0.00000 0.00000 -0.00007 -0.00007 3.67301 R15 2.66844 0.00000 0.00000 -0.00001 -0.00001 2.66843 R16 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R17 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R18 2.70172 0.00000 0.00000 -0.00001 -0.00001 2.70171 R19 2.78071 0.00000 0.00000 0.00000 0.00000 2.78072 A1 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A2 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A3 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A4 2.15256 0.00000 0.00000 -0.00002 -0.00002 2.15254 A5 2.11990 0.00000 0.00000 0.00000 0.00000 2.11990 A6 2.01071 0.00000 0.00000 0.00001 0.00001 2.01073 A7 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A8 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A9 2.10575 0.00000 0.00000 0.00001 0.00001 2.10577 A10 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A11 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A12 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A13 2.03309 0.00000 0.00000 0.00000 0.00000 2.03310 A14 2.09835 -0.00001 0.00000 0.00001 0.00001 2.09836 A15 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A16 2.08773 0.00000 0.00000 -0.00004 -0.00004 2.08770 A17 2.04567 0.00000 0.00000 0.00002 0.00002 2.04569 A18 1.58668 -0.00001 0.00000 0.00002 0.00002 1.58670 A19 2.11557 0.00000 0.00000 -0.00001 -0.00001 2.11556 A20 1.70022 0.00001 0.00000 0.00007 0.00007 1.70030 A21 1.66690 0.00000 0.00000 -0.00002 -0.00002 1.66689 A22 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 A23 2.11449 0.00000 0.00000 -0.00001 -0.00001 2.11448 A24 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A25 2.09099 0.00000 0.00000 0.00001 0.00001 2.09101 A26 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A27 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A28 2.24482 0.00001 0.00000 0.00005 0.00005 2.24487 A29 2.08088 -0.00003 0.00000 -0.00012 -0.00012 2.08076 D1 3.12880 0.00000 0.00000 0.00002 0.00002 3.12881 D2 -0.00733 0.00000 0.00000 -0.00005 -0.00005 -0.00738 D3 0.00048 0.00000 0.00000 0.00003 0.00003 0.00051 D4 -3.13564 0.00000 0.00000 -0.00004 -0.00004 -3.13568 D5 -0.08537 0.00000 0.00000 -0.00040 -0.00040 -0.08577 D6 3.07403 0.00000 0.00000 -0.00035 -0.00035 3.07368 D7 3.05107 0.00000 0.00000 -0.00033 -0.00033 3.05074 D8 -0.07272 0.00000 0.00000 -0.00028 -0.00028 -0.07300 D9 -0.05553 0.00000 0.00000 0.00028 0.00028 -0.05525 D10 2.72343 0.00000 0.00000 0.00034 0.00034 2.72377 D11 3.09111 0.00000 0.00000 0.00021 0.00021 3.09132 D12 -0.41312 0.00000 0.00000 0.00028 0.00028 -0.41284 D13 3.13329 0.00000 0.00000 0.00000 0.00000 3.13329 D14 -0.01142 0.00000 0.00000 0.00000 0.00000 -0.01143 D15 -0.02701 0.00000 0.00000 -0.00005 -0.00005 -0.02706 D16 3.11146 0.00000 0.00000 -0.00005 -0.00005 3.11140 D17 0.53450 0.00000 0.00000 0.00016 0.00016 0.53466 D18 -2.88160 0.00000 0.00000 0.00007 0.00007 -2.88153 D19 -1.19446 0.00000 0.00000 0.00006 0.00006 -1.19440 D20 -2.58994 0.00000 0.00000 0.00020 0.00020 -2.58973 D21 0.27715 0.00000 0.00000 0.00012 0.00012 0.27726 D22 1.96428 0.00000 0.00000 0.00011 0.00011 1.96439 D23 0.46939 0.00000 0.00000 -0.00012 -0.00012 0.46927 D24 -2.80830 0.00000 0.00000 -0.00007 -0.00007 -2.80837 D25 -3.04719 0.00000 0.00000 -0.00006 -0.00006 -3.04725 D26 -0.04169 0.00000 0.00000 -0.00001 -0.00001 -0.04170 D27 -0.51193 0.00000 0.00000 0.00000 0.00000 -0.51193 D28 2.78781 0.00000 0.00000 -0.00003 -0.00003 2.78778 D29 2.91542 0.00000 0.00000 0.00009 0.00009 2.91551 D30 -0.06803 0.00000 0.00000 0.00005 0.00005 -0.06797 D31 1.15142 0.00000 0.00000 0.00006 0.00006 1.15148 D32 -1.83203 -0.00001 0.00000 0.00003 0.00003 -1.83201 D33 1.19691 -0.00001 0.00000 -0.00004 -0.00004 1.19687 D34 -0.89808 0.00000 0.00000 -0.00001 -0.00001 -0.89809 D35 -3.03643 0.00000 0.00000 -0.00002 -0.00002 -3.03644 D36 0.00411 0.00000 0.00000 -0.00002 -0.00002 0.00409 D37 -3.00285 0.00000 0.00000 -0.00007 -0.00007 -3.00291 D38 2.98918 0.00000 0.00000 0.00001 0.00001 2.98919 D39 -0.01778 0.00000 0.00000 -0.00003 -0.00003 -0.01781 D40 1.85574 0.00000 0.00000 0.00011 0.00011 1.85585 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-5.956136D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0793 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0793 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3399 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4885 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0808 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,11) 1.388 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3885 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0915 -DE/DX = 0.0 ! ! R14 R(8,19) 1.9437 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4121 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0854 -DE/DX = 0.0 ! ! R17 R(11,14) 1.092 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4098 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.6751 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.9114 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3326 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4615 -DE/DX = 0.0 ! ! A6 A(3,2,7) 115.2053 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.0408 -DE/DX = 0.0 ! ! A8 A(2,3,8) 115.3004 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6508 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.4457 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.5169 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0371 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.4877 -DE/DX = 0.0 ! ! A14 A(2,7,11) 120.2264 -DE/DX = 0.0 ! ! A15 A(5,7,11) 119.9023 -DE/DX = 0.0 ! ! A16 A(3,8,10) 119.6183 -DE/DX = 0.0 ! ! A17 A(3,8,12) 117.2083 -DE/DX = 0.0 ! ! A18 A(3,8,19) 90.91 -DE/DX = 0.0 ! ! A19 A(10,8,12) 121.2134 -DE/DX = 0.0 ! ! A20 A(10,8,19) 97.4155 -DE/DX = 0.0 ! ! A21 A(12,8,19) 95.5064 -DE/DX = 0.0 ! ! A22 A(8,10,11) 118.058 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.1514 -DE/DX = 0.0 ! ! A24 A(11,10,13) 120.1641 -DE/DX = 0.0 ! ! A25 A(7,11,10) 119.8051 -DE/DX = 0.0 ! ! A26 A(7,11,14) 120.4028 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.3362 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6187 -DE/DX = 0.0 ! ! A29 A(8,19,17) 119.2256 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.2668 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.42 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.0278 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -179.659 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -4.8913 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 176.1288 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.8134 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -4.1665 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -3.1816 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 156.041 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 177.1076 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -23.6698 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.5242 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -0.6546 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -1.5478 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) 178.2734 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 30.6249 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) -165.1033 -DE/DX = 0.0 ! ! D19 D(2,3,8,19) -68.4376 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) -148.3926 -DE/DX = 0.0 ! ! D21 D(4,3,8,12) 15.8793 -DE/DX = 0.0 ! ! D22 D(4,3,8,19) 112.545 -DE/DX = 0.0 ! ! D23 D(2,7,11,10) 26.894 -DE/DX = 0.0 ! ! D24 D(2,7,11,14) -160.9038 -DE/DX = 0.0 ! ! D25 D(5,7,11,10) -174.5912 -DE/DX = 0.0 ! ! D26 D(5,7,11,14) -2.3889 -DE/DX = 0.0 ! ! D27 D(3,8,10,11) -29.3313 -DE/DX = 0.0 ! ! D28 D(3,8,10,13) 159.7298 -DE/DX = 0.0 ! ! D29 D(12,8,10,11) 167.0414 -DE/DX = 0.0 ! ! D30 D(12,8,10,13) -3.8976 -DE/DX = 0.0 ! ! D31 D(19,8,10,11) 65.9713 -DE/DX = 0.0 ! ! D32 D(19,8,10,13) -104.9677 -DE/DX = 0.0 ! ! D33 D(3,8,19,17) 68.5781 -DE/DX = 0.0 ! ! D34 D(10,8,19,17) -51.4561 -DE/DX = 0.0 ! ! D35 D(12,8,19,17) -173.9744 -DE/DX = 0.0 ! ! D36 D(8,10,11,7) 0.2353 -DE/DX = 0.0 ! ! D37 D(8,10,11,14) -172.0504 -DE/DX = 0.0 ! ! D38 D(13,10,11,7) 171.2671 -DE/DX = 0.0 ! ! D39 D(13,10,11,14) -1.0186 -DE/DX = 0.0 ! ! D40 D(18,17,19,8) 106.326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653254 2.098962 0.204409 2 6 0 -1.043737 0.915478 0.369330 3 6 0 -1.556149 -0.355833 -0.209655 4 6 0 -2.717424 -0.465357 -0.868978 5 1 0 0.620617 1.718492 1.552559 6 1 0 -1.288938 3.019932 0.633296 7 6 0 0.199329 0.791474 1.158874 8 6 0 -0.692136 -1.548096 0.008749 9 1 0 -3.076976 -1.392594 -1.292239 10 6 0 0.089611 -1.628638 1.153462 11 6 0 0.543599 -0.424050 1.733835 12 1 0 -0.896560 -2.430830 -0.599899 13 1 0 0.467353 -2.581905 1.509512 14 1 0 1.264003 -0.463335 2.553509 15 1 0 -2.564054 2.229570 -0.359748 16 1 0 -3.392831 0.363347 -1.030272 17 16 0 1.419227 0.375312 -0.752084 18 8 0 2.774297 0.464514 -0.305052 19 8 0 0.667541 -0.817723 -1.172704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341396 0.000000 3 C 2.491364 1.487959 0.000000 4 C 2.976634 2.498268 1.339874 0.000000 5 H 2.670723 2.194297 3.485188 4.666429 0.000000 6 H 1.079285 2.135071 3.489665 4.055199 2.487005 7 C 2.460201 1.477826 2.504174 3.768190 1.091712 8 C 3.776647 2.514526 1.488526 2.458561 3.844121 9 H 4.056835 3.496008 2.135364 1.080832 5.607489 10 C 4.222947 2.893418 2.487297 3.650059 3.412408 11 C 3.678437 2.485125 2.861948 4.172603 2.151576 12 H 4.662458 3.486954 2.212004 2.692775 4.914446 13 H 5.301961 3.976821 3.464895 4.503310 4.303343 14 H 4.538064 3.463731 3.949670 5.250256 2.485199 15 H 1.079300 2.137698 2.778976 2.746902 3.749700 16 H 2.750077 2.789619 2.136359 1.081175 4.961371 17 S 3.650478 2.759627 3.111538 4.222828 2.784473 18 O 4.747018 3.903274 4.408496 5.598363 3.108298 19 O 3.973611 2.882764 2.466902 3.416782 3.723124 6 7 8 9 10 6 H 0.000000 7 C 2.730786 0.000000 8 C 4.648991 2.755192 0.000000 9 H 5.135675 4.638134 2.721068 0.000000 10 C 4.876492 2.422604 1.388519 4.008047 0.000000 11 C 4.053442 1.388021 2.401342 4.817029 1.412080 12 H 5.602280 3.831122 1.091541 2.512267 2.165715 13 H 5.935731 3.402128 2.159969 4.671888 1.085440 14 H 4.726296 2.157101 3.388066 5.873449 2.167316 15 H 1.799092 3.465633 4.232095 3.775276 4.921129 16 H 3.775085 4.228387 3.467986 1.803253 4.567723 17 S 4.030813 2.305017 2.955709 4.861389 3.068355 18 O 4.890863 2.980007 4.020600 6.217780 3.703524 19 O 4.670872 2.871410 1.943707 3.790274 2.530343 11 12 13 14 15 11 C 0.000000 12 H 3.398167 0.000000 13 H 2.170823 2.516485 0.000000 14 H 1.091967 4.299192 2.492574 0.000000 15 H 4.591546 4.955556 5.986139 5.512969 0.000000 16 H 4.873988 3.771474 5.479602 5.934054 2.149247 17 S 2.754178 3.641491 3.842657 3.413849 4.411205 18 O 3.150019 4.684564 4.230284 3.363519 5.622847 19 O 2.935696 2.318757 3.216628 3.790253 4.515540 16 17 18 19 16 H 0.000000 17 S 4.820107 0.000000 18 O 6.210446 1.429688 0.000000 19 O 4.231056 1.471490 2.614454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.676864 2.086472 0.175958 2 6 0 -1.051966 0.913810 0.359553 3 6 0 -1.559986 -0.376608 -0.179667 4 6 0 -2.730626 -0.514384 -0.816755 5 1 0 0.622716 1.762938 1.495054 6 1 0 -1.315573 3.021445 0.576149 7 6 0 0.205105 0.822191 1.131142 8 6 0 -0.679671 -1.554083 0.053377 9 1 0 -3.086994 -1.455434 -1.211249 10 6 0 0.121502 -1.598335 1.186579 11 6 0 0.571854 -0.375191 1.729784 12 1 0 -0.884451 -2.453583 -0.530083 13 1 0 0.515303 -2.538583 1.559452 14 1 0 1.305939 -0.386824 2.538100 15 1 0 -2.598120 2.193690 -0.376020 16 1 0 -3.417504 0.303028 -0.986978 17 16 0 1.398046 0.371942 -0.789084 18 8 0 2.759195 0.486207 -0.366917 19 8 0 0.652538 -0.838829 -1.167946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588565 0.9421911 0.8589940 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.02724 -0.13590 -0.11832 -0.31355 -0.33672 2 1PX 0.01406 -0.03617 -0.02341 -0.02110 -0.08536 3 1PY -0.01845 0.07560 0.05401 0.10385 0.07288 4 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03916 5 2 C 1S 0.09589 -0.31219 -0.20567 -0.29255 -0.33516 6 1PX 0.03572 -0.02284 0.00693 0.14015 -0.05897 7 1PY -0.02632 0.06634 0.01797 -0.06302 -0.17931 8 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06566 9 3 C 1S 0.07717 -0.33124 -0.20271 -0.31861 0.28878 10 1PX 0.03658 -0.05967 0.00520 0.13757 -0.07027 11 1PY 0.00484 -0.00400 -0.01204 -0.08995 -0.19274 12 1PZ 0.01454 -0.03319 -0.02213 0.06777 -0.07195 13 4 C 1S 0.01832 -0.14986 -0.12288 -0.34722 0.30608 14 1PX 0.01550 -0.07822 -0.04866 -0.08863 0.09071 15 1PY 0.00215 -0.00973 -0.00985 -0.04356 -0.04503 16 1PZ 0.00751 -0.04285 -0.03232 -0.05187 0.03916 17 5 H 1S 0.04679 -0.07390 -0.06398 0.03668 -0.16196 18 6 H 1S 0.00968 -0.04319 -0.04042 -0.10476 -0.14794 19 7 C 1S 0.14403 -0.26344 -0.17422 0.14106 -0.34806 20 1PX 0.01458 0.06249 0.03113 0.09307 0.05652 21 1PY -0.04763 0.08563 0.03548 -0.13499 -0.03348 22 1PZ -0.03495 0.02209 -0.00342 0.08533 0.01379 23 8 C 1S 0.08924 -0.31022 -0.14154 0.10932 0.37109 24 1PX 0.02673 -0.01369 0.03190 0.12449 -0.05111 25 1PY 0.03928 -0.09047 -0.02805 -0.04166 0.01022 26 1PZ 0.01720 -0.04567 -0.04840 0.11699 -0.00385 27 9 H 1S 0.00530 -0.04993 -0.04144 -0.11962 0.14041 28 10 C 1S 0.10122 -0.27316 -0.14399 0.35312 0.16292 29 1PX 0.00171 0.03622 0.02180 0.02675 -0.07559 30 1PY 0.04797 -0.09255 -0.04753 0.08848 -0.04918 31 1PZ -0.02356 0.05763 0.00840 0.00734 -0.09754 32 11 C 1S 0.13047 -0.26550 -0.16744 0.38708 -0.13405 33 1PX -0.01133 0.06621 0.03451 -0.02424 0.00241 34 1PY 0.01378 0.00097 -0.01109 -0.04455 -0.13034 35 1PZ -0.05634 0.08341 0.03586 -0.05444 0.00747 36 12 H 1S 0.02157 -0.09746 -0.04473 0.02226 0.17206 37 13 H 1S 0.02615 -0.07596 -0.04269 0.13014 0.06586 38 14 H 1S 0.03843 -0.07348 -0.05424 0.14773 -0.05682 39 15 H 1S 0.00721 -0.04805 -0.04421 -0.14004 -0.10425 40 16 H 1S 0.00557 -0.05135 -0.04641 -0.15122 0.08967 41 17 S 1S 0.60943 0.10621 0.10001 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-0.14372 3 1PY 0.02426 0.04528 0.17896 0.01052 0.16591 4 1PZ -0.00798 -0.03195 0.03869 0.00527 -0.06506 5 2 C 1S -0.13670 -0.13257 -0.22260 -0.01155 -0.20529 6 1PX 0.08553 -0.19028 0.12503 0.08289 -0.15207 7 1PY -0.14355 0.18819 0.25557 0.04217 -0.01522 8 1PZ 0.03763 -0.06497 0.12041 0.01194 -0.10738 9 3 C 1S 0.11433 -0.15251 -0.23521 -0.09444 0.19071 10 1PX -0.19104 -0.21737 -0.07340 -0.05181 0.08651 11 1PY 0.01445 0.05177 -0.27501 -0.00479 -0.16360 12 1PZ -0.09957 -0.09092 -0.11057 -0.01139 -0.00695 13 4 C 1S 0.36802 0.26029 0.17629 0.10774 -0.22134 14 1PX 0.01916 -0.08249 -0.11018 -0.07721 0.20028 15 1PY 0.00186 0.03996 -0.12434 -0.01261 -0.03570 16 1PZ 0.01034 -0.03104 -0.08885 -0.03645 0.08857 17 5 H 1S 0.11843 -0.10621 0.24488 0.03027 -0.06849 18 6 H 1S -0.14102 0.15068 0.19036 -0.00356 0.15956 19 7 C 1S 0.27441 -0.24971 0.27638 0.03123 -0.13712 20 1PX 0.11087 0.08294 0.11752 0.00702 0.19288 21 1PY -0.09732 -0.06287 0.14269 0.07559 -0.14515 22 1PZ 0.10496 0.08884 0.10137 -0.12678 0.12196 23 8 C 1S -0.33717 -0.19082 0.25700 0.01060 0.12449 24 1PX -0.09979 0.10036 -0.00878 0.02734 -0.19030 25 1PY 0.07609 -0.08586 -0.18251 -0.07810 0.11415 26 1PZ -0.08857 0.09589 -0.09862 0.12716 -0.14081 27 9 H 1S 0.16220 0.12233 0.18649 0.08051 -0.14875 28 10 C 1S -0.25402 0.31614 -0.10319 0.12721 -0.23286 29 1PX 0.10198 0.13683 -0.08780 -0.03481 -0.00723 30 1PY 0.12116 0.02046 -0.09793 -0.09386 0.15079 31 1PZ 0.15131 0.15802 -0.14985 -0.04459 0.01533 32 11 C 1S 0.29101 0.27481 -0.05395 -0.15730 0.20193 33 1PX 0.03889 0.05563 0.02951 -0.02268 0.10865 34 1PY 0.18128 -0.22784 0.22439 -0.04587 0.08968 35 1PZ 0.02147 0.06796 -0.00062 -0.07955 0.08435 36 12 H 1S -0.14886 -0.08232 0.24118 -0.00360 0.06487 37 13 H 1S -0.12287 0.19089 -0.04571 0.08858 -0.18385 38 14 H 1S 0.15102 0.17472 -0.01381 -0.11609 0.17400 39 15 H 1S -0.12579 0.20263 0.08858 -0.02815 0.20767 40 16 H 1S 0.15699 0.17644 0.08390 0.07623 -0.19598 41 17 S 1S 0.03620 -0.02963 -0.05046 0.48304 0.18342 42 1PX -0.03572 0.03717 0.00153 -0.07596 -0.00604 43 1PY 0.00527 -0.05085 0.02054 0.04412 0.00632 44 1PZ 0.02394 -0.05015 0.04850 0.00851 -0.00186 45 1D 0 0.00806 -0.00297 0.00464 0.00742 0.00293 46 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00903 -0.00030 -0.01230 0.00127 49 1D-2 -0.00058 0.00460 -0.00454 -0.00297 0.00176 50 18 O 1S -0.07646 0.00481 0.03292 -0.46372 -0.18798 51 1PX -0.00414 0.01110 0.01148 -0.22390 -0.10926 52 1PY 0.00241 -0.01338 0.00991 -0.00805 -0.01131 53 1PZ 0.01258 -0.01124 0.02395 -0.05707 -0.02904 54 19 O 1S -0.03829 0.04949 0.10104 -0.46683 -0.17060 55 1PX 0.03848 0.07467 -0.06048 0.15652 0.00897 56 1PY 0.04799 0.00618 -0.09042 0.24148 0.09268 57 1PZ -0.03252 -0.03576 0.01856 0.06517 0.03337 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S 0.09136 -0.04691 0.03385 0.00580 0.00103 2 1PX -0.17101 -0.19049 -0.18131 0.03868 -0.00443 3 1PY 0.19103 -0.22788 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0.06928 0.12619 44 1PZ -0.22084 -0.02567 -0.15122 -0.07983 0.05246 45 1D 0 -0.00459 -0.00825 0.00580 -0.00755 0.00090 46 1D+1 0.00501 0.01031 0.00523 -0.00600 0.02155 47 1D-1 0.02489 0.00604 0.03029 0.00414 0.00906 48 1D+2 0.04146 0.01005 0.01764 0.00296 0.00733 49 1D-2 0.03845 0.02298 0.06943 0.02533 0.04159 50 18 O 1S 0.02669 -0.03042 0.11476 0.05544 -0.00251 51 1PX 0.02012 -0.06206 0.13246 0.08933 -0.07644 52 1PY 0.26600 0.11163 0.40080 0.11155 0.21156 53 1PZ -0.18396 -0.03845 -0.05295 -0.04792 0.08926 54 19 O 1S 0.06361 0.05261 0.02826 -0.03304 0.05502 55 1PX -0.22419 -0.07820 -0.23848 -0.07231 -0.09809 56 1PY 0.13537 0.00697 0.23936 0.11088 0.02668 57 1PZ -0.27256 -0.00755 -0.20862 0.00306 -0.00486 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 1 1 C 1S -0.00366 0.03443 0.00678 -0.01292 0.02263 2 1PX -0.14812 0.21692 -0.21823 -0.02462 0.09526 3 1PY -0.07691 -0.10010 -0.14764 0.07602 -0.06304 4 1PZ 0.07585 0.16215 0.10280 0.25383 -0.14624 5 2 C 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0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624172 Mulliken charges: 1 1 C -0.400768 2 C 0.099444 3 C -0.008090 4 C -0.327580 5 H 0.171408 6 H 0.161326 7 C -0.349701 8 C 0.122872 9 H 0.158192 10 C -0.353747 11 C 0.003160 12 H 0.145133 13 H 0.172581 14 H 0.146562 15 H 0.161894 16 H 0.160328 17 S 1.189864 18 O -0.628708 19 O -0.624172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077547 2 C 0.099444 3 C -0.008090 4 C -0.009060 7 C -0.178293 8 C 0.268005 10 C -0.181166 11 C 0.149722 17 S 1.189864 18 O -0.628708 19 O -0.624172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3389 Z= 0.0808 Tot= 2.4973 N-N= 3.477631904826D+02 E-N=-6.237541068328D+02 KE=-3.449011314418D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170733 -0.928023 2 O -1.109359 -1.039667 3 O -1.070084 -0.910546 4 O -1.018431 -1.022803 5 O -0.994988 -1.003381 6 O -0.902395 -0.909153 7 O -0.850855 -0.862412 8 O -0.774921 -0.775789 9 O -0.749832 -0.639442 10 O -0.719562 -0.713607 11 O -0.636351 -0.628319 12 O -0.612123 -0.580054 13 O -0.603498 -0.608330 14 O -0.586166 -0.493927 15 O -0.547638 -0.401875 16 O -0.543858 -0.468381 17 O -0.528223 -0.520672 18 O -0.521171 -0.435059 19 O -0.514936 -0.520570 20 O -0.494116 -0.478167 21 O -0.473589 -0.384966 22 O -0.457187 -0.441305 23 O -0.444288 -0.383699 24 O -0.437593 -0.394249 25 O -0.426621 -0.333414 26 O -0.405887 -0.387252 27 O -0.375551 -0.363656 28 O -0.350535 -0.278895 29 O -0.314146 -0.337440 30 V -0.032862 -0.297184 31 V -0.015020 -0.161509 32 V 0.014979 -0.156409 33 V 0.024362 -0.268622 34 V 0.047546 -0.207672 35 V 0.079105 -0.202448 36 V 0.097063 -0.080020 37 V 0.130782 -0.220406 38 V 0.134653 -0.223529 39 V 0.148249 -0.239205 40 V 0.163241 -0.183417 41 V 0.169338 -0.213330 42 V 0.184622 -0.243095 43 V 0.193208 -0.210255 44 V 0.202725 -0.185521 45 V 0.207500 -0.241329 46 V 0.209042 -0.240914 47 V 0.211132 -0.227792 48 V 0.215971 -0.239458 49 V 0.219400 -0.240656 50 V 0.221916 -0.234871 51 V 0.226230 -0.247093 52 V 0.233681 -0.249048 53 V 0.269960 -0.070483 54 V 0.280091 -0.125983 55 V 0.285778 -0.105892 56 V 0.291384 -0.109246 57 V 0.322451 -0.042684 Total kinetic energy from orbitals=-3.449011314418D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.653254112, 2.0989620146,0.2044090157|C,-1.0437373444,0.9154784937,0.3693298138|C, -1.5561492902,-0.3558328247,-0.2096548174|C,-2.717424204,-0.4653568267 ,-0.8689781572|H,0.6206174763,1.7184921247,1.5525594705|H,-1.288938017 3,3.0199324392,0.6332962912|C,0.1993286334,0.7914744228,1.1588735856|C ,-0.6921358509,-1.5480957284,0.0087486567|H,-3.0769759243,-1.392594445 2,-1.2922393915|C,0.0896105138,-1.6286378298,1.1534622561|C,0.54359874 16,-0.4240501118,1.7338351304|H,-0.8965595195,-2.4308299902,-0.5998990 037|H,0.4673534141,-2.5819054059,1.5095115708|H,1.2640034938,-0.463334 7816,2.5535088262|H,-2.5640538642,2.2295701643,-0.3597481983|H,-3.3928 306313,0.3633471395,-1.0302719019|S,1.4192272272,0.3753118073,-0.75208 37649|O,2.7742969819,0.4645138499,-0.3050521596|O,0.667541276,-0.81772 25117,-1.1727042226||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|R MSD=5.196e-009|RMSF=4.815e-006|Dipole=-0.9718423,0.1430526,0.0191414|P G=C01 [X(C8H8O2S1)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 18:47:19 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: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.653254112,2.0989620146,0.2044090157 C,0,-1.0437373444,0.9154784937,0.3693298138 C,0,-1.5561492902,-0.3558328247,-0.2096548174 C,0,-2.717424204,-0.4653568267,-0.8689781572 H,0,0.6206174763,1.7184921247,1.5525594705 H,0,-1.2889380173,3.0199324392,0.6332962912 C,0,0.1993286334,0.7914744228,1.1588735856 C,0,-0.6921358509,-1.5480957284,0.0087486567 H,0,-3.0769759243,-1.3925944452,-1.2922393915 C,0,0.0896105138,-1.6286378298,1.1534622561 C,0,0.5435987416,-0.4240501118,1.7338351304 H,0,-0.8965595195,-2.4308299902,-0.5998990037 H,0,0.4673534141,-2.5819054059,1.5095115708 H,0,1.2640034938,-0.4633347816,2.5535088262 H,0,-2.5640538642,2.2295701643,-0.3597481983 H,0,-3.3928306313,0.3633471395,-1.0302719019 S,0,1.4192272272,0.3753118073,-0.7520837649 O,0,2.7742969819,0.4645138499,-0.3050521596 O,0,0.667541276,-0.8177225117,-1.1727042226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0793 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0793 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3399 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4885 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0808 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0812 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.388 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(8,12) 1.0915 calculate D2E/DX2 analytically ! ! R14 R(8,19) 1.9437 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4121 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.092 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4098 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 123.6751 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 112.9114 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3326 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.4615 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 115.2053 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 124.0408 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 115.3004 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.6508 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 123.4457 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.5169 calculate D2E/DX2 analytically ! ! A12 A(9,4,16) 113.0371 calculate D2E/DX2 analytically ! ! A13 A(2,7,5) 116.4877 calculate D2E/DX2 analytically ! ! A14 A(2,7,11) 120.2264 calculate D2E/DX2 analytically ! ! A15 A(5,7,11) 119.9023 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 119.6183 calculate D2E/DX2 analytically ! ! A17 A(3,8,12) 117.2083 calculate D2E/DX2 analytically ! ! A18 A(3,8,19) 90.91 calculate D2E/DX2 analytically ! ! A19 A(10,8,12) 121.2134 calculate D2E/DX2 analytically ! ! A20 A(10,8,19) 97.4155 calculate D2E/DX2 analytically ! ! A21 A(12,8,19) 95.5064 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 118.058 calculate D2E/DX2 analytically ! ! A23 A(8,10,13) 121.1514 calculate D2E/DX2 analytically ! ! A24 A(11,10,13) 120.1641 calculate D2E/DX2 analytically ! ! A25 A(7,11,10) 119.8051 calculate D2E/DX2 analytically ! ! A26 A(7,11,14) 120.4028 calculate D2E/DX2 analytically ! ! A27 A(10,11,14) 119.3362 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6187 calculate D2E/DX2 analytically ! ! A29 A(8,19,17) 119.2256 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.2668 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -0.42 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 0.0278 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -179.659 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -4.8913 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 176.1288 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.8134 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) -4.1665 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -3.1816 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 156.041 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 177.1076 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -23.6698 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) 179.5242 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -0.6546 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,9) -1.5478 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,16) 178.2734 calculate D2E/DX2 analytically ! ! D17 D(2,3,8,10) 30.6249 calculate D2E/DX2 analytically ! ! D18 D(2,3,8,12) -165.1033 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,19) -68.4376 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,10) -148.3926 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,12) 15.8793 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,19) 112.545 calculate D2E/DX2 analytically ! ! D23 D(2,7,11,10) 26.894 calculate D2E/DX2 analytically ! ! D24 D(2,7,11,14) -160.9038 calculate D2E/DX2 analytically ! ! D25 D(5,7,11,10) -174.5912 calculate D2E/DX2 analytically ! ! D26 D(5,7,11,14) -2.3889 calculate D2E/DX2 analytically ! ! D27 D(3,8,10,11) -29.3313 calculate D2E/DX2 analytically ! ! D28 D(3,8,10,13) 159.7298 calculate D2E/DX2 analytically ! ! D29 D(12,8,10,11) 167.0414 calculate D2E/DX2 analytically ! ! D30 D(12,8,10,13) -3.8976 calculate D2E/DX2 analytically ! ! D31 D(19,8,10,11) 65.9713 calculate D2E/DX2 analytically ! ! D32 D(19,8,10,13) -104.9677 calculate D2E/DX2 analytically ! ! D33 D(3,8,19,17) 68.5781 calculate D2E/DX2 analytically ! ! D34 D(10,8,19,17) -51.4561 calculate D2E/DX2 analytically ! ! D35 D(12,8,19,17) -173.9744 calculate D2E/DX2 analytically ! ! D36 D(8,10,11,7) 0.2353 calculate D2E/DX2 analytically ! ! D37 D(8,10,11,14) -172.0504 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,7) 171.2671 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,14) -1.0186 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,8) 106.326 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 -1.653254 2.098962 0.204409 2 6 0 -1.043737 0.915478 0.369330 3 6 0 -1.556149 -0.355833 -0.209655 4 6 0 -2.717424 -0.465357 -0.868978 5 1 0 0.620617 1.718492 1.552559 6 1 0 -1.288938 3.019932 0.633296 7 6 0 0.199329 0.791474 1.158874 8 6 0 -0.692136 -1.548096 0.008749 9 1 0 -3.076976 -1.392594 -1.292239 10 6 0 0.089611 -1.628638 1.153462 11 6 0 0.543599 -0.424050 1.733835 12 1 0 -0.896560 -2.430830 -0.599899 13 1 0 0.467353 -2.581905 1.509512 14 1 0 1.264003 -0.463335 2.553509 15 1 0 -2.564054 2.229570 -0.359748 16 1 0 -3.392831 0.363347 -1.030272 17 16 0 1.419227 0.375312 -0.752084 18 8 0 2.774297 0.464514 -0.305052 19 8 0 0.667541 -0.817723 -1.172704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341396 0.000000 3 C 2.491364 1.487959 0.000000 4 C 2.976634 2.498268 1.339874 0.000000 5 H 2.670723 2.194297 3.485188 4.666429 0.000000 6 H 1.079285 2.135071 3.489665 4.055199 2.487005 7 C 2.460201 1.477826 2.504174 3.768190 1.091712 8 C 3.776647 2.514526 1.488526 2.458561 3.844121 9 H 4.056835 3.496008 2.135364 1.080832 5.607489 10 C 4.222947 2.893418 2.487297 3.650059 3.412408 11 C 3.678437 2.485125 2.861948 4.172603 2.151576 12 H 4.662458 3.486954 2.212004 2.692775 4.914446 13 H 5.301961 3.976821 3.464895 4.503310 4.303343 14 H 4.538064 3.463731 3.949670 5.250256 2.485199 15 H 1.079300 2.137698 2.778976 2.746902 3.749700 16 H 2.750077 2.789619 2.136359 1.081175 4.961371 17 S 3.650478 2.759627 3.111538 4.222828 2.784473 18 O 4.747018 3.903274 4.408496 5.598363 3.108298 19 O 3.973611 2.882764 2.466902 3.416782 3.723124 6 7 8 9 10 6 H 0.000000 7 C 2.730786 0.000000 8 C 4.648991 2.755192 0.000000 9 H 5.135675 4.638134 2.721068 0.000000 10 C 4.876492 2.422604 1.388519 4.008047 0.000000 11 C 4.053442 1.388021 2.401342 4.817029 1.412080 12 H 5.602280 3.831122 1.091541 2.512267 2.165715 13 H 5.935731 3.402128 2.159969 4.671888 1.085440 14 H 4.726296 2.157101 3.388066 5.873449 2.167316 15 H 1.799092 3.465633 4.232095 3.775276 4.921129 16 H 3.775085 4.228387 3.467986 1.803253 4.567723 17 S 4.030813 2.305017 2.955709 4.861389 3.068355 18 O 4.890863 2.980007 4.020600 6.217780 3.703524 19 O 4.670872 2.871410 1.943707 3.790274 2.530343 11 12 13 14 15 11 C 0.000000 12 H 3.398167 0.000000 13 H 2.170823 2.516485 0.000000 14 H 1.091967 4.299192 2.492574 0.000000 15 H 4.591546 4.955556 5.986139 5.512969 0.000000 16 H 4.873988 3.771474 5.479602 5.934054 2.149247 17 S 2.754178 3.641491 3.842657 3.413849 4.411205 18 O 3.150019 4.684564 4.230284 3.363519 5.622847 19 O 2.935696 2.318757 3.216628 3.790253 4.515540 16 17 18 19 16 H 0.000000 17 S 4.820107 0.000000 18 O 6.210446 1.429688 0.000000 19 O 4.231056 1.471490 2.614454 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -1.676864 2.086472 0.175958 2 6 0 -1.051966 0.913810 0.359553 3 6 0 -1.559986 -0.376608 -0.179667 4 6 0 -2.730626 -0.514384 -0.816755 5 1 0 0.622716 1.762938 1.495054 6 1 0 -1.315573 3.021445 0.576149 7 6 0 0.205105 0.822191 1.131142 8 6 0 -0.679671 -1.554083 0.053377 9 1 0 -3.086994 -1.455434 -1.211249 10 6 0 0.121502 -1.598335 1.186579 11 6 0 0.571854 -0.375191 1.729784 12 1 0 -0.884451 -2.453583 -0.530083 13 1 0 0.515303 -2.538583 1.559452 14 1 0 1.305939 -0.386824 2.538100 15 1 0 -2.598120 2.193690 -0.376020 16 1 0 -3.417504 0.303028 -0.986978 17 16 0 1.398046 0.371942 -0.789084 18 8 0 2.759195 0.486207 -0.366917 19 8 0 0.652538 -0.838829 -1.167946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588565 0.9421911 0.8589940 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.168813447943 3.942861450227 0.332512239485 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.987926713342 1.726850180796 0.679456654480 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 C3 Shell 3 SP 6 bf 9 - 12 -2.947946119419 -0.711686406511 -0.339521777197 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 C4 Shell 4 SP 6 bf 13 - 16 -5.160136167699 -0.972045188120 -1.543442971793 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.176763602194 3.331469149439 2.825242571103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -2.486073204647 5.709703069633 1.088763833628 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 0.387591752175 1.553716568596 2.137548954099 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -1.284391765007 -2.936790657759 0.100867333701 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 27 - 27 -5.833572923146 -2.750370939370 -2.288928126927 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.229605040326 -3.020415384369 2.242309646091 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 C11 Shell 11 SP 6 bf 32 - 35 1.080647813926 -0.709008717948 3.268818302653 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 36 - 36 -1.671369632929 -4.636599432755 -1.001712371420 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 37 - 37 0.973781937362 -4.797226232241 2.946937731882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.467867718847 -0.730991472284 4.796314364300 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 H15 Shell 15 S 6 bf 39 - 39 -4.909735685454 4.145472633341 -0.710574148020 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 40 - 40 -6.458147145078 0.572640061224 -1.865117875967 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 S17 Shell 17 SPD 6 bf 41 - 49 2.641923490762 0.702868144739 -1.491152857881 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 5.214122548670 0.918797545645 -0.693372993652 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 1.233118341650 -1.585157323429 -2.207098324048 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7631904826 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjb215\downloads\Year 3\Elective Comp- Transition States\Exercise 3\2nd butadiene\endo\2nd_endo_product_TS_pm6_freeze.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=1902639. 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) = 0.644062129112E-02 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01843 -0.99499 1 1 C 1S 0.02724 -0.13590 -0.11832 -0.31355 -0.33672 2 1PX 0.01406 -0.03617 -0.02341 -0.02110 -0.08536 3 1PY -0.01845 0.07560 0.05401 0.10385 0.07288 4 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03916 5 2 C 1S 0.09589 -0.31219 -0.20567 -0.29255 -0.33516 6 1PX 0.03572 -0.02284 0.00693 0.14015 -0.05897 7 1PY -0.02632 0.06634 0.01797 -0.06302 -0.17931 8 1PZ 0.00354 -0.00081 -0.00965 0.08623 -0.06566 9 3 C 1S 0.07717 -0.33124 -0.20271 -0.31861 0.28878 10 1PX 0.03658 -0.05967 0.00520 0.13757 -0.07027 11 1PY 0.00484 -0.00400 -0.01204 -0.08995 -0.19274 12 1PZ 0.01454 -0.03319 -0.02213 0.06777 -0.07195 13 4 C 1S 0.01832 -0.14986 -0.12288 -0.34722 0.30608 14 1PX 0.01550 -0.07822 -0.04866 -0.08863 0.09071 15 1PY 0.00215 -0.00973 -0.00985 -0.04356 -0.04503 16 1PZ 0.00751 -0.04285 -0.03232 -0.05187 0.03916 17 5 H 1S 0.04679 -0.07390 -0.06398 0.03668 -0.16196 18 6 H 1S 0.00968 -0.04319 -0.04042 -0.10476 -0.14794 19 7 C 1S 0.14403 -0.26344 -0.17422 0.14106 -0.34806 20 1PX 0.01458 0.06249 0.03113 0.09307 0.05652 21 1PY -0.04763 0.08563 0.03548 -0.13499 -0.03348 22 1PZ -0.03495 0.02209 -0.00342 0.08533 0.01379 23 8 C 1S 0.08924 -0.31022 -0.14154 0.10932 0.37109 24 1PX 0.02673 -0.01369 0.03190 0.12449 -0.05111 25 1PY 0.03928 -0.09047 -0.02805 -0.04166 0.01022 26 1PZ 0.01720 -0.04567 -0.04840 0.11699 -0.00385 27 9 H 1S 0.00530 -0.04993 -0.04144 -0.11962 0.14041 28 10 C 1S 0.10122 -0.27316 -0.14399 0.35312 0.16292 29 1PX 0.00171 0.03622 0.02180 0.02675 -0.07559 30 1PY 0.04797 -0.09255 -0.04753 0.08848 -0.04918 31 1PZ -0.02356 0.05763 0.00840 0.00734 -0.09754 32 11 C 1S 0.13047 -0.26550 -0.16744 0.38708 -0.13405 33 1PX -0.01133 0.06621 0.03451 -0.02424 0.00241 34 1PY 0.01378 0.00097 -0.01109 -0.04455 -0.13034 35 1PZ -0.05634 0.08341 0.03586 -0.05444 0.00747 36 12 H 1S 0.02157 -0.09746 -0.04473 0.02226 0.17206 37 13 H 1S 0.02615 -0.07596 -0.04269 0.13014 0.06586 38 14 H 1S 0.03843 -0.07348 -0.05424 0.14773 -0.05682 39 15 H 1S 0.00721 -0.04805 -0.04421 -0.14004 -0.10425 40 16 H 1S 0.00557 -0.05135 -0.04641 -0.15122 0.08967 41 17 S 1S 0.60943 0.10621 0.10001 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-0.14372 3 1PY 0.02426 0.04528 0.17896 0.01052 0.16591 4 1PZ -0.00798 -0.03195 0.03869 0.00527 -0.06506 5 2 C 1S -0.13670 -0.13257 -0.22260 -0.01155 -0.20529 6 1PX 0.08553 -0.19028 0.12503 0.08289 -0.15207 7 1PY -0.14355 0.18819 0.25557 0.04217 -0.01522 8 1PZ 0.03763 -0.06497 0.12041 0.01194 -0.10738 9 3 C 1S 0.11433 -0.15251 -0.23521 -0.09444 0.19071 10 1PX -0.19104 -0.21737 -0.07340 -0.05181 0.08651 11 1PY 0.01445 0.05177 -0.27501 -0.00479 -0.16360 12 1PZ -0.09957 -0.09092 -0.11057 -0.01139 -0.00695 13 4 C 1S 0.36802 0.26029 0.17629 0.10774 -0.22134 14 1PX 0.01916 -0.08249 -0.11018 -0.07721 0.20028 15 1PY 0.00186 0.03996 -0.12434 -0.01261 -0.03570 16 1PZ 0.01034 -0.03104 -0.08885 -0.03645 0.08857 17 5 H 1S 0.11843 -0.10621 0.24488 0.03027 -0.06849 18 6 H 1S -0.14102 0.15068 0.19036 -0.00356 0.15956 19 7 C 1S 0.27441 -0.24971 0.27638 0.03123 -0.13712 20 1PX 0.11087 0.08294 0.11752 0.00702 0.19288 21 1PY -0.09732 -0.06287 0.14269 0.07559 -0.14515 22 1PZ 0.10496 0.08884 0.10137 -0.12678 0.12196 23 8 C 1S -0.33717 -0.19082 0.25700 0.01060 0.12449 24 1PX -0.09979 0.10036 -0.00878 0.02734 -0.19030 25 1PY 0.07609 -0.08586 -0.18251 -0.07810 0.11415 26 1PZ -0.08857 0.09589 -0.09862 0.12716 -0.14081 27 9 H 1S 0.16220 0.12233 0.18649 0.08051 -0.14875 28 10 C 1S -0.25402 0.31614 -0.10319 0.12721 -0.23286 29 1PX 0.10198 0.13683 -0.08780 -0.03481 -0.00723 30 1PY 0.12116 0.02046 -0.09793 -0.09386 0.15079 31 1PZ 0.15131 0.15802 -0.14985 -0.04459 0.01533 32 11 C 1S 0.29101 0.27481 -0.05395 -0.15730 0.20193 33 1PX 0.03889 0.05563 0.02951 -0.02268 0.10865 34 1PY 0.18128 -0.22784 0.22439 -0.04587 0.08968 35 1PZ 0.02147 0.06796 -0.00062 -0.07955 0.08435 36 12 H 1S -0.14886 -0.08232 0.24118 -0.00360 0.06487 37 13 H 1S -0.12287 0.19089 -0.04571 0.08858 -0.18385 38 14 H 1S 0.15102 0.17472 -0.01381 -0.11609 0.17400 39 15 H 1S -0.12579 0.20263 0.08858 -0.02815 0.20767 40 16 H 1S 0.15699 0.17644 0.08390 0.07623 -0.19598 41 17 S 1S 0.03620 -0.02963 -0.05046 0.48304 0.18342 42 1PX -0.03572 0.03717 0.00153 -0.07596 -0.00604 43 1PY 0.00527 -0.05085 0.02054 0.04412 0.00632 44 1PZ 0.02394 -0.05015 0.04850 0.00851 -0.00186 45 1D 0 0.00806 -0.00297 0.00464 0.00742 0.00293 46 1D+1 -0.00347 0.00692 -0.00344 -0.00859 0.00190 47 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 48 1D+2 -0.00693 -0.00903 -0.00030 -0.01230 0.00127 49 1D-2 -0.00058 0.00460 -0.00454 -0.00297 0.00176 50 18 O 1S -0.07646 0.00481 0.03292 -0.46372 -0.18798 51 1PX -0.00414 0.01110 0.01148 -0.22390 -0.10926 52 1PY 0.00241 -0.01338 0.00991 -0.00805 -0.01131 53 1PZ 0.01258 -0.01124 0.02395 -0.05707 -0.02904 54 19 O 1S -0.03829 0.04949 0.10104 -0.46683 -0.17060 55 1PX 0.03848 0.07467 -0.06048 0.15652 0.00897 56 1PY 0.04799 0.00618 -0.09042 0.24148 0.09268 57 1PZ -0.03252 -0.03576 0.01856 0.06517 0.03337 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 1 1 C 1S 0.09136 -0.04691 0.03385 0.00580 0.00103 2 1PX -0.17101 -0.19049 -0.18131 0.03868 -0.00443 3 1PY 0.19103 -0.22788 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0.06928 0.12619 44 1PZ -0.22084 -0.02567 -0.15122 -0.07983 0.05246 45 1D 0 -0.00459 -0.00825 0.00580 -0.00755 0.00090 46 1D+1 0.00501 0.01031 0.00523 -0.00600 0.02155 47 1D-1 0.02489 0.00604 0.03029 0.00414 0.00906 48 1D+2 0.04146 0.01005 0.01764 0.00296 0.00733 49 1D-2 0.03845 0.02298 0.06943 0.02533 0.04159 50 18 O 1S 0.02669 -0.03042 0.11476 0.05544 -0.00251 51 1PX 0.02012 -0.06206 0.13246 0.08933 -0.07644 52 1PY 0.26600 0.11163 0.40080 0.11155 0.21156 53 1PZ -0.18396 -0.03845 -0.05295 -0.04792 0.08926 54 19 O 1S 0.06361 0.05261 0.02826 -0.03304 0.05502 55 1PX -0.22419 -0.07820 -0.23848 -0.07231 -0.09809 56 1PY 0.13537 0.00697 0.23936 0.11088 0.02668 57 1PZ -0.27256 -0.00755 -0.20862 0.00306 -0.00486 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43759 -0.42662 1 1 C 1S -0.00366 0.03443 0.00678 -0.01292 0.02263 2 1PX -0.14812 0.21692 -0.21823 -0.02462 0.09526 3 1PY -0.07691 -0.10010 -0.14764 0.07602 -0.06304 4 1PZ 0.07585 0.16215 0.10280 0.25383 -0.14624 5 2 C 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0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.624172 Mulliken charges: 1 1 C -0.400768 2 C 0.099444 3 C -0.008090 4 C -0.327580 5 H 0.171408 6 H 0.161326 7 C -0.349701 8 C 0.122872 9 H 0.158192 10 C -0.353747 11 C 0.003160 12 H 0.145133 13 H 0.172581 14 H 0.146562 15 H 0.161894 16 H 0.160328 17 S 1.189864 18 O -0.628708 19 O -0.624172 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.077547 2 C 0.099444 3 C -0.008090 4 C -0.009060 7 C -0.178293 8 C 0.268005 10 C -0.181166 11 C 0.149722 17 S 1.189864 18 O -0.628708 19 O -0.624172 APT charges: 1 1 C -0.519293 2 C 0.219174 3 C -0.023549 4 C -0.397919 5 H 0.185956 6 H 0.218239 7 C -0.612390 8 C 0.339085 9 H 0.215832 10 C -0.744512 11 C 0.309503 12 H 0.145197 13 H 0.217047 14 H 0.163254 15 H 0.170379 16 H 0.166712 17 S 1.275819 18 O -0.762042 19 O -0.566518 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.130675 2 C 0.219174 3 C -0.023549 4 C -0.015375 7 C -0.426434 8 C 0.484282 10 C -0.527465 11 C 0.472757 17 S 1.275819 18 O -0.762042 19 O -0.566518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4728 Y= 0.3389 Z= 0.0808 Tot= 2.4973 N-N= 3.477631904826D+02 E-N=-6.237541068212D+02 KE=-3.449011314464D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170733 -0.928023 2 O -1.109359 -1.039667 3 O -1.070084 -0.910546 4 O -1.018431 -1.022803 5 O -0.994988 -1.003381 6 O -0.902395 -0.909153 7 O -0.850855 -0.862412 8 O -0.774921 -0.775789 9 O -0.749832 -0.639442 10 O -0.719562 -0.713607 11 O -0.636351 -0.628319 12 O -0.612123 -0.580054 13 O -0.603498 -0.608330 14 O -0.586166 -0.493927 15 O -0.547638 -0.401875 16 O -0.543858 -0.468381 17 O -0.528223 -0.520672 18 O -0.521171 -0.435059 19 O -0.514936 -0.520570 20 O -0.494116 -0.478167 21 O -0.473589 -0.384966 22 O -0.457187 -0.441305 23 O -0.444288 -0.383699 24 O -0.437593 -0.394249 25 O -0.426621 -0.333414 26 O -0.405887 -0.387252 27 O -0.375551 -0.363656 28 O -0.350535 -0.278895 29 O -0.314146 -0.337440 30 V -0.032862 -0.297184 31 V -0.015020 -0.161509 32 V 0.014979 -0.156409 33 V 0.024362 -0.268622 34 V 0.047546 -0.207672 35 V 0.079105 -0.202448 36 V 0.097063 -0.080020 37 V 0.130782 -0.220406 38 V 0.134653 -0.223529 39 V 0.148249 -0.239205 40 V 0.163241 -0.183417 41 V 0.169338 -0.213330 42 V 0.184622 -0.243095 43 V 0.193208 -0.210255 44 V 0.202725 -0.185521 45 V 0.207500 -0.241329 46 V 0.209042 -0.240914 47 V 0.211132 -0.227792 48 V 0.215971 -0.239458 49 V 0.219400 -0.240656 50 V 0.221916 -0.234871 51 V 0.226230 -0.247093 52 V 0.233681 -0.249048 53 V 0.269960 -0.070483 54 V 0.280091 -0.125983 55 V 0.285778 -0.105892 56 V 0.291384 -0.109246 57 V 0.322451 -0.042684 Total kinetic energy from orbitals=-3.449011314464D+01 Exact polarizability: 120.738 11.409 119.325 18.429 3.487 76.854 Approx polarizability: 95.246 15.575 98.093 20.916 3.370 65.974 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 --- -453.5104 -1.3133 -1.0429 -0.3146 0.2513 0.4707 Low frequencies --- 0.9705 57.3916 91.8979 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2537834 41.3766015 34.4217942 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 -- -453.5104 57.3915 91.8979 Red. masses -- 9.1981 3.7855 7.4139 Frc consts -- 1.1146 0.0073 0.0369 IR Inten -- 35.5328 0.1063 6.8350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 2 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 3 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 4 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 5 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 6 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 7 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 8 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 9 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 10 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 11 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 12 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 13 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 14 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 15 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 16 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 17 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 18 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 19 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 4 5 6 A A A Frequencies -- 145.7956 175.8580 223.0222 Red. masses -- 6.3134 10.7366 5.6726 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2291 6.3254 16.5015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.17 0.10 0.05 0.01 -0.05 0.07 0.00 2 6 -0.04 0.03 -0.05 0.06 0.03 0.00 -0.04 0.09 0.09 3 6 -0.06 0.04 -0.05 0.04 0.02 0.03 0.10 0.08 -0.03 4 6 -0.19 0.03 0.18 0.05 0.07 0.01 0.06 0.01 0.06 5 1 0.07 0.01 -0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 6 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 7 6 0.01 0.01 -0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 8 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 9 1 -0.26 0.03 0.25 0.00 0.08 0.02 0.14 0.01 -0.01 10 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 11 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 12 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 13 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 14 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 15 1 -0.23 0.01 0.30 0.08 0.08 0.06 0.06 0.05 -0.19 16 1 -0.24 0.02 0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 17 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 0.09 0.22 0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 19 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7508 307.3523 329.2982 Red. masses -- 4.4658 12.7399 2.6947 Frc consts -- 0.1803 0.7091 0.1722 IR Inten -- 0.1934 57.4987 7.5231 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 2 6 0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 3 6 0.10 0.00 -0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 4 6 0.04 -0.10 0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 5 1 0.15 -0.04 -0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 6 1 0.06 -0.05 0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 7 6 0.07 -0.03 -0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 8 6 0.07 -0.01 -0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 9 1 0.05 -0.15 0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 10 6 -0.19 -0.01 0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 11 6 -0.19 -0.01 0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 12 1 0.18 0.00 -0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 13 1 -0.36 -0.02 0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 14 1 -0.37 -0.01 0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 15 1 0.03 0.05 0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 16 1 -0.02 -0.15 0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 17 16 -0.01 0.08 -0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 18 8 -0.05 -0.06 0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 19 8 0.03 0.05 -0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 10 11 12 A A A Frequencies -- 340.1511 402.0492 429.1256 Red. masses -- 11.7556 2.5725 3.0361 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9648 0.1842 7.8688 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 2 6 -0.15 -0.03 0.21 -0.04 -0.12 -0.08 -0.11 -0.04 0.19 3 6 -0.16 0.01 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 4 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 5 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 6 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 7 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 8 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 9 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 10 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 11 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 12 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 13 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 14 1 0.17 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 15 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 16 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 17 16 0.18 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 18 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 19 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9184 492.4239 550.1949 Red. masses -- 2.7989 3.6321 3.5548 Frc consts -- 0.3413 0.5189 0.6340 IR Inten -- 7.2991 3.6421 2.4843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 2 6 0.03 0.13 -0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 3 6 0.03 0.05 0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 4 6 0.10 -0.01 0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 5 1 0.10 -0.09 -0.01 0.14 0.03 0.06 0.04 0.19 0.08 6 1 -0.07 0.15 -0.19 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 7 6 0.03 -0.03 -0.09 0.17 0.01 0.08 0.05 0.20 0.06 8 6 -0.06 -0.04 0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 9 1 0.10 -0.09 0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 10 6 0.13 -0.12 -0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 11 6 -0.17 -0.06 0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 12 1 -0.16 0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 13 1 0.40 -0.08 -0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 14 1 -0.41 -0.01 0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 15 1 -0.23 -0.05 0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 16 1 0.17 -0.02 -0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 17 16 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 18 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 19 8 -0.01 0.00 0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 16 17 18 A A A Frequencies -- 599.2485 604.6228 721.5826 Red. masses -- 1.1494 1.4051 3.4747 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5096 4.0125 4.1251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.03 -0.03 2 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 -0.18 -0.03 0.26 3 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 0.16 0.05 -0.26 4 6 -0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.04 5 1 -0.12 0.00 0.14 0.08 0.06 -0.08 0.23 -0.03 -0.33 6 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 0.21 0.10 -0.39 7 6 -0.04 0.00 0.06 0.02 0.06 0.00 0.03 -0.05 -0.06 8 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 -0.05 -0.05 0.01 9 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 -0.21 -0.08 0.41 10 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 0.03 0.04 -0.05 11 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 0.07 12 1 0.08 0.03 -0.06 0.10 0.02 -0.16 -0.25 -0.17 0.26 13 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 0.06 0.04 -0.08 14 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 -0.04 0.00 0.10 15 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 -0.04 0.01 0.02 16 1 0.16 0.08 -0.30 0.32 0.12 -0.54 0.07 0.03 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 19 20 21 A A A Frequencies -- 783.7335 824.2758 840.9556 Red. masses -- 1.3367 5.2221 3.0404 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.6794 0.1223 1.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.09 0.08 -0.04 -0.04 0.18 0.01 2 6 -0.01 -0.01 0.02 -0.04 0.04 -0.15 0.02 0.15 0.03 3 6 -0.01 0.01 0.02 0.04 -0.08 0.15 -0.09 -0.11 -0.05 4 6 0.00 0.00 0.01 0.14 -0.02 0.06 -0.13 -0.07 -0.09 5 1 -0.31 0.01 0.36 -0.03 -0.12 -0.25 0.31 -0.02 0.04 6 1 0.01 -0.02 0.02 0.02 -0.02 0.13 -0.33 0.33 -0.12 7 6 0.00 0.02 -0.01 -0.06 -0.21 -0.02 0.12 0.06 0.09 8 6 -0.02 -0.01 -0.01 -0.09 -0.10 -0.14 0.04 -0.18 -0.03 9 1 0.01 -0.01 0.02 0.08 0.07 -0.06 -0.40 0.10 -0.21 10 6 0.06 0.02 -0.03 -0.11 0.27 -0.13 0.05 -0.02 -0.01 11 6 0.03 -0.01 -0.04 0.19 -0.01 0.24 0.06 -0.02 0.04 12 1 -0.40 -0.14 0.34 -0.16 -0.19 0.04 0.21 -0.22 -0.02 13 1 -0.41 -0.04 0.31 -0.25 0.16 -0.19 -0.14 0.01 0.29 14 1 -0.32 0.04 0.28 0.27 -0.14 0.14 -0.07 -0.14 0.16 15 1 0.04 0.01 -0.05 -0.11 0.30 0.06 -0.06 -0.08 -0.05 16 1 0.02 0.00 -0.06 0.29 0.12 0.08 0.01 0.10 0.02 17 16 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.05 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 -0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 863.5548 920.2192 945.9433 Red. masses -- 2.6206 1.4090 1.5571 Frc consts -- 1.1514 0.7030 0.8209 IR Inten -- 4.6604 4.4363 7.6767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 -0.01 0.02 0.01 0.02 0.01 0.02 2 6 0.01 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 0.01 3 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 -0.01 0.04 -0.01 4 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 -0.04 0.13 0.01 5 1 -0.05 -0.01 0.18 -0.47 -0.01 0.55 -0.16 -0.01 0.05 6 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 -0.10 0.08 -0.06 7 6 0.02 0.02 0.02 0.06 -0.01 -0.07 -0.03 -0.04 -0.03 8 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.02 9 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 0.48 -0.20 0.21 10 6 -0.09 0.02 0.08 -0.08 0.03 0.04 0.02 0.02 0.01 11 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 0.02 0.02 0.03 12 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 0.28 -0.07 -0.20 13 1 0.62 0.09 -0.44 0.28 0.05 -0.26 0.05 0.09 0.17 14 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 0.03 0.10 0.02 15 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 0.02 -0.15 -0.02 16 1 0.02 0.02 0.05 0.09 0.06 0.08 -0.44 -0.33 -0.29 17 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 0.03 0.04 -0.03 0.00 -0.01 0.01 0.00 0.00 19 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 950.0943 981.8072 988.0885 Red. masses -- 1.5577 1.6256 1.5649 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4846 13.3915 44.1520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 -0.08 0.04 0.01 0.01 0.02 0.01 0.00 2 6 -0.04 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.02 4 6 -0.02 0.04 0.00 0.03 -0.03 0.00 -0.02 0.03 0.00 5 1 0.19 0.03 0.00 0.20 0.04 -0.41 0.21 0.01 -0.28 6 1 0.42 -0.31 0.19 -0.12 0.06 -0.01 -0.10 0.03 0.04 7 6 0.09 0.07 0.07 -0.09 -0.01 0.04 -0.05 0.00 0.04 8 6 -0.01 -0.02 0.02 -0.08 0.02 0.05 0.09 0.00 -0.06 9 1 0.12 -0.06 0.07 -0.08 0.03 -0.01 0.12 -0.04 0.01 10 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.09 -0.01 0.07 11 6 0.05 -0.02 -0.01 0.09 0.01 -0.07 0.08 -0.01 -0.08 12 1 0.14 0.03 -0.12 0.35 0.21 -0.41 -0.37 -0.20 0.41 13 1 0.05 -0.03 -0.03 -0.09 -0.03 0.00 0.36 0.04 -0.25 14 1 -0.16 -0.15 0.19 -0.39 0.10 0.36 -0.35 0.03 0.31 15 1 -0.07 0.65 0.07 -0.03 -0.20 0.06 -0.03 -0.09 0.05 16 1 -0.14 -0.10 -0.06 0.08 0.06 0.15 -0.09 -0.07 -0.14 17 16 0.00 0.01 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 18 8 0.02 0.00 0.01 0.07 0.01 0.02 -0.03 -0.01 -0.01 19 8 -0.01 -0.02 -0.01 -0.05 -0.07 -0.01 0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0050 1039.1611 1137.3107 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1762 115.9127 13.2703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 2 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 3 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 4 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 5 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 6 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 8 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 9 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 12 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 13 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 14 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 15 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 16 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7220 1160.5552 1182.5693 Red. masses -- 1.4847 11.1871 1.0783 Frc consts -- 1.1503 8.8777 0.8885 IR Inten -- 40.9015 200.9520 2.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 2 6 -0.07 -0.03 -0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 3 6 0.02 -0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 4 6 0.01 0.05 0.02 0.01 0.02 0.01 -0.01 0.00 0.00 5 1 -0.15 0.18 -0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 6 1 -0.16 0.13 -0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 7 6 0.04 0.06 0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 8 6 0.01 0.07 0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 9 1 0.20 -0.07 0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 10 6 -0.01 0.00 -0.03 0.03 0.01 0.00 0.00 -0.02 0.01 11 6 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 12 1 0.30 -0.16 0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 13 1 -0.33 -0.28 -0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 14 1 -0.01 -0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 15 1 0.00 -0.09 -0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 -0.08 -0.06 -0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 17 16 -0.02 -0.01 -0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.04 0.00 0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 19 8 0.00 0.01 0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5222 1305.5634 1328.9145 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2668 1.3394 1.2953 IR Inten -- 0.3015 15.3369 17.5541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 2 6 0.08 0.04 0.05 0.02 0.04 0.02 0.07 0.01 0.04 3 6 -0.03 0.12 0.02 0.01 0.06 0.01 0.04 -0.07 0.01 4 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.02 0.01 0.02 5 1 -0.47 0.33 -0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 6 1 0.11 -0.09 0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 7 6 -0.02 -0.02 -0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 8 6 -0.01 -0.03 -0.02 0.05 -0.08 0.03 0.01 0.02 0.03 9 1 -0.14 0.05 -0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 10 6 0.00 -0.02 -0.01 0.02 0.04 0.04 0.00 0.04 -0.01 11 6 -0.01 -0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 12 1 0.43 -0.35 0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 13 1 0.02 -0.01 0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 14 1 -0.01 -0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 15 1 0.00 0.10 0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 16 1 0.07 0.06 0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2679 1371.2797 1435.2557 Red. masses -- 1.3860 2.4111 4.2109 Frc consts -- 1.4756 2.6713 5.1108 IR Inten -- 5.1495 31.9675 6.5442 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 2 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 3 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 4 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 5 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 6 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 7 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 8 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 9 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 10 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 11 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 12 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 13 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 14 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 15 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9728 1604.9104 1763.8514 Red. masses -- 10.2213 8.7245 9.9428 Frc consts -- 13.5494 13.2401 18.2256 IR Inten -- 258.6531 48.8380 7.7162 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 2 6 0.00 -0.04 -0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 3 6 0.03 -0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 4 6 0.03 0.00 0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 5 1 0.02 0.20 -0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 6 1 -0.02 0.03 -0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 7 6 -0.11 0.29 -0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 8 6 -0.28 -0.02 -0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 9 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 10 6 0.29 0.28 0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 11 6 -0.04 -0.52 -0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 12 1 -0.12 -0.01 -0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 13 1 0.10 -0.01 -0.01 0.09 0.28 0.18 0.00 -0.01 0.01 14 1 0.06 -0.09 -0.05 0.12 0.30 0.09 0.00 0.01 0.03 15 1 0.01 -0.05 0.02 0.05 0.03 0.03 0.22 -0.01 0.13 16 1 -0.02 -0.04 -0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 17 16 -0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.08 0.08 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1900 2723.4161 2729.5736 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0617 4.7830 4.8046 IR Inten -- 7.0340 37.1313 41.5705 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 2 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 5 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 6 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 7 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 8 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 10 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 13 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 14 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 15 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 16 1 -0.16 0.21 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1525 2739.2790 2750.0889 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5666 34.8452 135.0620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 6 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 7 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 8 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 9 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 12 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 13 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 14 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 15 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 16 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2462 2780.2969 2790.1353 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4997 217.5043 151.8448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 5 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 6 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 10 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 11 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 13 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 14 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 15 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 16 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.734021915.472602100.99402 X 0.99861 -0.02360 0.04719 Y 0.02258 0.99950 0.02198 Z -0.04768 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55886 0.94219 0.85899 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.9 (Joules/Mol) 82.43282 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.22 209.77 253.02 320.88 (Kelvin) 376.60 442.21 473.79 489.40 578.46 617.42 654.53 708.49 791.61 862.18 869.92 1038.20 1127.62 1185.95 1209.95 1242.46 1323.99 1361.00 1366.97 1412.60 1421.64 1476.19 1495.12 1636.33 1649.88 1669.78 1701.45 1790.59 1878.41 1912.01 1934.10 1972.96 2065.01 2158.12 2309.11 2537.79 2544.03 3918.38 3927.24 3936.71 3941.21 3956.76 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103146D-43 -43.986547 -101.282768 Total V=0 0.273562D+17 16.437056 37.847720 Vib (Bot) 0.155933D-57 -57.807063 -133.105681 Vib (Bot) 1 0.359921D+01 0.556207 1.280714 Vib (Bot) 2 0.223658D+01 0.349584 0.804946 Vib (Bot) 3 0.139244D+01 0.143777 0.331058 Vib (Bot) 4 0.114373D+01 0.058325 0.134298 Vib (Bot) 5 0.885794D+00 -0.052667 -0.121271 Vib (Bot) 6 0.741408D+00 -0.129943 -0.299205 Vib (Bot) 7 0.616174D+00 -0.210297 -0.484226 Vib (Bot) 8 0.567652D+00 -0.245918 -0.566246 Vib (Bot) 9 0.545838D+00 -0.262936 -0.605434 Vib (Bot) 10 0.442654D+00 -0.353936 -0.814967 Vib (Bot) 11 0.406309D+00 -0.391144 -0.900641 Vib (Bot) 12 0.375454D+00 -0.425443 -0.979619 Vib (Bot) 13 0.336001D+00 -0.473659 -1.090641 Vib (Bot) 14 0.285177D+00 -0.544885 -1.254644 Vib (Bot) 15 0.249371D+00 -0.603154 -1.388814 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403283 Vib (V=0) 0.413562D+03 2.616541 6.024807 Vib (V=0) 1 0.413377D+01 0.616346 1.419190 Vib (V=0) 2 0.279178D+01 0.445882 1.026680 Vib (V=0) 3 0.197949D+01 0.296553 0.682839 Vib (V=0) 4 0.174825D+01 0.242603 0.558615 Vib (V=0) 5 0.151717D+01 0.181034 0.416845 Vib (V=0) 6 0.139425D+01 0.144341 0.332357 Vib (V=0) 7 0.129352D+01 0.111772 0.257365 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124023D+01 0.093502 0.215296 Vib (V=0) 10 0.116779D+01 0.067364 0.155112 Vib (V=0) 11 0.114427D+01 0.058529 0.134769 Vib (V=0) 12 0.112527D+01 0.051258 0.118025 Vib (V=0) 13 0.110241D+01 0.042343 0.097498 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772683D+06 5.888001 13.557624 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002396 -0.000002013 -0.000002226 2 6 -0.000004128 0.000003024 -0.000003411 3 6 -0.000001683 -0.000001752 -0.000006016 4 6 0.000000313 0.000001743 0.000002941 5 1 -0.000001839 0.000002283 0.000004114 6 1 0.000000125 0.000000071 -0.000000047 7 6 0.000006583 0.000017174 0.000002940 8 6 -0.000003472 -0.000000729 -0.000006218 9 1 0.000000235 0.000000023 -0.000000009 10 6 0.000006252 0.000005451 0.000005840 11 6 0.000004779 -0.000018458 0.000002542 12 1 -0.000000206 -0.000001078 0.000001744 13 1 -0.000000671 0.000000358 0.000001411 14 1 -0.000001263 -0.000000396 0.000000703 15 1 -0.000000153 -0.000000352 0.000000015 16 1 0.000000288 -0.000000157 0.000000155 17 16 -0.000006837 0.000000050 0.000007316 18 8 -0.000000157 0.000002343 0.000000277 19 8 -0.000000562 -0.000007585 -0.000012070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018458 RMS 0.000004816 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030018 RMS 0.000004802 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 --- -0.06424 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06076 0.07776 0.07990 0.08516 0.08589 Eigenvalues --- 0.09249 0.10117 0.10408 0.10655 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18472 0.22902 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27648 0.27936 0.28115 Eigenvalues --- 0.28710 0.36840 0.37732 0.39066 0.45015 Eigenvalues --- 0.49933 0.53988 0.61818 0.75672 0.76879 Eigenvalues --- 0.83746 Eigenvectors required to have negative eigenvalues: R14 R19 D23 D12 D24 1 -0.77735 0.21984 0.18900 -0.18256 0.16066 R15 R11 D27 R12 D17 1 -0.15880 0.15196 -0.14970 0.14620 0.14245 Angle between quadratic step and forces= 77.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029665 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R2 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R3 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R4 2.81183 0.00001 0.00000 0.00001 0.00001 2.81185 R5 2.79269 0.00001 0.00000 0.00001 0.00001 2.79270 R6 2.53199 0.00000 0.00000 -0.00001 -0.00001 2.53199 R7 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R8 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R9 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R10 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R11 2.62298 0.00001 0.00000 0.00002 0.00002 2.62300 R12 2.62392 0.00001 0.00000 0.00001 0.00001 2.62393 R13 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R14 3.67307 0.00000 0.00000 -0.00002 -0.00002 3.67305 R15 2.66844 0.00000 0.00000 -0.00001 -0.00001 2.66843 R16 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R17 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R18 2.70172 0.00000 0.00000 -0.00001 -0.00001 2.70171 R19 2.78071 0.00000 0.00000 0.00002 0.00002 2.78073 A1 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A2 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A3 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A4 2.15256 0.00000 0.00000 -0.00002 -0.00002 2.15254 A5 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A6 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A7 2.16492 0.00000 0.00000 -0.00002 -0.00002 2.16491 A8 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A9 2.10575 0.00000 0.00000 0.00001 0.00001 2.10577 A10 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A11 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A12 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A13 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A14 2.09835 -0.00001 0.00000 0.00003 0.00003 2.09838 A15 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A16 2.08773 0.00000 0.00000 -0.00003 -0.00003 2.08770 A17 2.04567 0.00000 0.00000 0.00002 0.00002 2.04569 A18 1.58668 -0.00001 0.00000 0.00004 0.00004 1.58672 A19 2.11557 0.00000 0.00000 -0.00001 -0.00001 2.11557 A20 1.70022 0.00001 0.00000 0.00002 0.00002 1.70025 A21 1.66690 0.00000 0.00000 0.00000 0.00000 1.66690 A22 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 A23 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A24 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A25 2.09099 0.00000 0.00000 0.00002 0.00002 2.09101 A26 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A27 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A28 2.24482 0.00001 0.00000 0.00004 0.00004 2.24486 A29 2.08088 -0.00003 0.00000 -0.00011 -0.00011 2.08077 D1 3.12880 0.00000 0.00000 0.00002 0.00002 3.12882 D2 -0.00733 0.00000 0.00000 -0.00007 -0.00007 -0.00740 D3 0.00048 0.00000 0.00000 0.00003 0.00003 0.00051 D4 -3.13564 0.00000 0.00000 -0.00007 -0.00007 -3.13571 D5 -0.08537 0.00000 0.00000 -0.00055 -0.00055 -0.08592 D6 3.07403 0.00000 0.00000 -0.00046 -0.00046 3.07357 D7 3.05107 0.00000 0.00000 -0.00046 -0.00046 3.05061 D8 -0.07272 0.00000 0.00000 -0.00037 -0.00037 -0.07309 D9 -0.05553 0.00000 0.00000 0.00038 0.00038 -0.05515 D10 2.72343 0.00000 0.00000 0.00046 0.00046 2.72388 D11 3.09111 0.00000 0.00000 0.00029 0.00029 3.09140 D12 -0.41312 0.00000 0.00000 0.00037 0.00037 -0.41275 D13 3.13329 0.00000 0.00000 0.00002 0.00002 3.13331 D14 -0.01142 0.00000 0.00000 0.00002 0.00002 -0.01140 D15 -0.02701 0.00000 0.00000 -0.00008 -0.00008 -0.02709 D16 3.11146 0.00000 0.00000 -0.00007 -0.00007 3.11138 D17 0.53450 0.00000 0.00000 0.00019 0.00019 0.53469 D18 -2.88160 0.00000 0.00000 0.00011 0.00011 -2.88149 D19 -1.19446 0.00000 0.00000 0.00014 0.00014 -1.19432 D20 -2.58994 0.00000 0.00000 0.00027 0.00027 -2.58966 D21 0.27715 0.00000 0.00000 0.00020 0.00020 0.27734 D22 1.96428 0.00000 0.00000 0.00022 0.00022 1.96450 D23 0.46939 0.00000 0.00000 -0.00015 -0.00015 0.46924 D24 -2.80830 0.00000 0.00000 -0.00009 -0.00009 -2.80839 D25 -3.04719 0.00000 0.00000 -0.00007 -0.00007 -3.04726 D26 -0.04169 0.00000 0.00000 -0.00001 -0.00001 -0.04170 D27 -0.51193 0.00000 0.00000 0.00003 0.00003 -0.51189 D28 2.78781 0.00000 0.00000 -0.00004 -0.00004 2.78777 D29 2.91542 0.00000 0.00000 0.00011 0.00011 2.91553 D30 -0.06803 0.00000 0.00000 0.00004 0.00004 -0.06798 D31 1.15142 0.00000 0.00000 0.00009 0.00009 1.15151 D32 -1.83203 -0.00001 0.00000 0.00002 0.00002 -1.83201 D33 1.19691 -0.00001 0.00000 -0.00008 -0.00008 1.19683 D34 -0.89808 0.00000 0.00000 -0.00006 -0.00006 -0.89814 D35 -3.03643 0.00000 0.00000 -0.00006 -0.00006 -3.03648 D36 0.00411 0.00000 0.00000 -0.00005 -0.00005 0.00406 D37 -3.00285 0.00000 0.00000 -0.00011 -0.00011 -3.00296 D38 2.98918 0.00000 0.00000 0.00002 0.00002 2.98920 D39 -0.01778 0.00000 0.00000 -0.00004 -0.00004 -0.01782 D40 1.85574 0.00000 0.00000 0.00013 0.00013 1.85587 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-6.541241D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0793 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0793 -DE/DX = 0.0 ! ! R4 R(2,3) 1.488 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3399 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4885 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0808 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0812 -DE/DX = 0.0 ! ! R10 R(5,7) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,11) 1.388 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3885 -DE/DX = 0.0 ! ! R13 R(8,12) 1.0915 -DE/DX = 0.0 ! ! R14 R(8,19) 1.9437 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4121 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0854 -DE/DX = 0.0 ! ! R17 R(11,14) 1.092 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4098 -DE/DX = 0.0 ! ! A2 A(2,1,15) 123.6751 -DE/DX = 0.0 ! ! A3 A(6,1,15) 112.9114 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3326 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.4615 -DE/DX = 0.0 ! ! A6 A(3,2,7) 115.2053 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.0408 -DE/DX = 0.0 ! ! A8 A(2,3,8) 115.3004 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.6508 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.4457 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.5169 -DE/DX = 0.0 ! ! A12 A(9,4,16) 113.0371 -DE/DX = 0.0 ! ! A13 A(2,7,5) 116.4877 -DE/DX = 0.0 ! ! A14 A(2,7,11) 120.2264 -DE/DX = 0.0 ! ! A15 A(5,7,11) 119.9023 -DE/DX = 0.0 ! ! A16 A(3,8,10) 119.6183 -DE/DX = 0.0 ! ! A17 A(3,8,12) 117.2083 -DE/DX = 0.0 ! ! A18 A(3,8,19) 90.91 -DE/DX = 0.0 ! ! A19 A(10,8,12) 121.2134 -DE/DX = 0.0 ! ! A20 A(10,8,19) 97.4155 -DE/DX = 0.0 ! ! A21 A(12,8,19) 95.5064 -DE/DX = 0.0 ! ! A22 A(8,10,11) 118.058 -DE/DX = 0.0 ! ! A23 A(8,10,13) 121.1514 -DE/DX = 0.0 ! ! A24 A(11,10,13) 120.1641 -DE/DX = 0.0 ! ! A25 A(7,11,10) 119.8051 -DE/DX = 0.0 ! ! A26 A(7,11,14) 120.4028 -DE/DX = 0.0 ! ! A27 A(10,11,14) 119.3362 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6187 -DE/DX = 0.0 ! ! A29 A(8,19,17) 119.2256 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.2668 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -0.42 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 0.0278 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -179.659 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -4.8913 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 176.1288 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.8134 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -4.1665 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -3.1816 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 156.041 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) 177.1076 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) -23.6698 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 179.5242 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) -0.6546 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) -1.5478 -DE/DX = 0.0 ! ! D16 D(8,3,4,16) 178.2734 -DE/DX = 0.0 ! ! D17 D(2,3,8,10) 30.6249 -DE/DX = 0.0 ! ! D18 D(2,3,8,12) -165.1033 -DE/DX = 0.0 ! ! D19 D(2,3,8,19) -68.4376 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) -148.3926 -DE/DX = 0.0 ! ! D21 D(4,3,8,12) 15.8793 -DE/DX = 0.0 ! ! D22 D(4,3,8,19) 112.545 -DE/DX = 0.0 ! ! D23 D(2,7,11,10) 26.894 -DE/DX = 0.0 ! ! D24 D(2,7,11,14) -160.9038 -DE/DX = 0.0 ! ! D25 D(5,7,11,10) -174.5912 -DE/DX = 0.0 ! ! D26 D(5,7,11,14) -2.3889 -DE/DX = 0.0 ! ! D27 D(3,8,10,11) -29.3313 -DE/DX = 0.0 ! ! D28 D(3,8,10,13) 159.7298 -DE/DX = 0.0 ! ! D29 D(12,8,10,11) 167.0414 -DE/DX = 0.0 ! ! D30 D(12,8,10,13) -3.8976 -DE/DX = 0.0 ! ! D31 D(19,8,10,11) 65.9713 -DE/DX = 0.0 ! ! D32 D(19,8,10,13) -104.9677 -DE/DX = 0.0 ! ! D33 D(3,8,19,17) 68.5781 -DE/DX = 0.0 ! ! D34 D(10,8,19,17) -51.4561 -DE/DX = 0.0 ! ! D35 D(12,8,19,17) -173.9744 -DE/DX = 0.0 ! ! D36 D(8,10,11,7) 0.2353 -DE/DX = 0.0 ! ! D37 D(8,10,11,14) -172.0504 -DE/DX = 0.0 ! ! D38 D(13,10,11,7) 171.2671 -DE/DX = 0.0 ! ! D39 D(13,10,11,14) -1.0186 -DE/DX = 0.0 ! ! D40 D(18,17,19,8) 106.326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C8H8O2S1|JJB215|28-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.653254112,2.0989620146,0.2044090157|C,-1. 0437373444,0.9154784937,0.3693298138|C,-1.5561492902,-0.3558328247,-0. 2096548174|C,-2.717424204,-0.4653568267,-0.8689781572|H,0.6206174763,1 .7184921247,1.5525594705|H,-1.2889380173,3.0199324392,0.6332962912|C,0 .1993286334,0.7914744228,1.1588735856|C,-0.6921358509,-1.5480957284,0. 0087486567|H,-3.0769759243,-1.3925944452,-1.2922393915|C,0.0896105138, -1.6286378298,1.1534622561|C,0.5435987416,-0.4240501118,1.7338351304|H ,-0.8965595195,-2.4308299902,-0.5998990037|H,0.4673534141,-2.581905405 9,1.5095115708|H,1.2640034938,-0.4633347816,2.5535088262|H,-2.56405386 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 18:47:23 2017.