Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3424. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 En do TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09288 0.75851 0. C 0.84776 -0.22534 0.20049 C 0.63833 -1.57134 -0.31423 C -0.5049 -1.91295 -0.99567 H 2.1128 1.01855 1.46867 H -0.79245 0.75736 -0.83032 C 1.9898 0.01022 1.07244 C 1.6152 -2.59335 0.05173 C 2.67813 -2.30777 0.84174 C 2.87247 -0.97431 1.36905 H 1.45409 -3.59628 -0.34149 H 3.4118 -3.06924 1.10617 H 3.73558 -0.79854 2.00675 S -1.94485 -1.49244 0.88329 O -1.64014 -0.07037 0.95862 O -1.68524 -2.55377 1.79563 H -1.10364 -1.19794 -1.54255 H -0.70306 -2.93354 -1.291 H -0.06693 1.69542 0.54489 Add virtual bond connecting atoms O15 and C1 Dist= 3.78D+00. Add virtual bond connecting atoms O15 and H6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3758 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0857 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0841 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4562 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.456 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3741 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4604 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.0811 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0808 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.1457 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3551 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.3548 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.447 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.09 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0874 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.4234 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4489 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 99.364 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 121.8951 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 113.622 calculate D2E/DX2 analytically ! ! A5 A(15,1,19) 97.8036 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.7402 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.5187 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.2949 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.6512 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.5224 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.4533 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 123.1774 calculate D2E/DX2 analytically ! ! A13 A(3,4,18) 121.5225 calculate D2E/DX2 analytically ! ! A14 A(17,4,18) 112.6283 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.1106 calculate D2E/DX2 analytically ! ! A16 A(2,7,10) 121.6297 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 121.2556 calculate D2E/DX2 analytically ! ! A18 A(3,8,9) 121.5616 calculate D2E/DX2 analytically ! ! A19 A(3,8,11) 117.0632 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 121.3748 calculate D2E/DX2 analytically ! ! A21 A(8,9,10) 120.8039 calculate D2E/DX2 analytically ! ! A22 A(8,9,12) 121.4872 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 117.7082 calculate D2E/DX2 analytically ! ! A24 A(7,10,9) 120.1492 calculate D2E/DX2 analytically ! ! A25 A(7,10,13) 121.8638 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 117.9857 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 131.0539 calculate D2E/DX2 analytically ! ! A28 A(1,15,14) 122.805 calculate D2E/DX2 analytically ! ! A29 A(6,15,14) 114.5972 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -25.7933 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 162.0023 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 61.2352 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -110.9691 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 166.5849 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -5.6195 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,14) -39.9411 calculate D2E/DX2 analytically ! ! D8 D(19,1,15,14) -164.212 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.0045 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.0197 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 171.3695 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -1.6456 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -5.9796 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,10) 174.7509 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -178.3712 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,10) 2.3593 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,17) 26.0651 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,18) -173.8362 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,17) -161.1217 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,18) -1.0229 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,9) 0.0896 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,11) -179.6966 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,9) -173.0133 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,11) 7.2005 calculate D2E/DX2 analytically ! ! D25 D(2,7,10,9) -1.4306 calculate D2E/DX2 analytically ! ! D26 D(2,7,10,13) 178.9881 calculate D2E/DX2 analytically ! ! D27 D(5,7,10,9) 179.33 calculate D2E/DX2 analytically ! ! D28 D(5,7,10,13) -0.2513 calculate D2E/DX2 analytically ! ! D29 D(3,8,9,10) 0.8846 calculate D2E/DX2 analytically ! ! D30 D(3,8,9,12) -179.3939 calculate D2E/DX2 analytically ! ! D31 D(11,8,9,10) -179.3384 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,12) 0.3831 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,7) -0.2233 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,13) 179.374 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,7) -179.955 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,13) -0.3577 calculate D2E/DX2 analytically ! ! D37 D(16,14,15,1) 100.8488 calculate D2E/DX2 analytically ! ! D38 D(16,14,15,6) 134.0324 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 -0.092879 0.758514 0.000000 2 6 0 0.847758 -0.225337 0.200485 3 6 0 0.638335 -1.571342 -0.314227 4 6 0 -0.504897 -1.912947 -0.995665 5 1 0 2.112796 1.018550 1.468674 6 1 0 -0.792454 0.757365 -0.830321 7 6 0 1.989801 0.010219 1.072444 8 6 0 1.615196 -2.593352 0.051732 9 6 0 2.678132 -2.307774 0.841742 10 6 0 2.872473 -0.974314 1.369053 11 1 0 1.454095 -3.596280 -0.341493 12 1 0 3.411804 -3.069238 1.106170 13 1 0 3.735578 -0.798535 2.006747 14 16 0 -1.944848 -1.492443 0.883289 15 8 0 -1.640136 -0.070372 0.958616 16 8 0 -1.685236 -2.553771 1.795629 17 1 0 -1.103643 -1.197939 -1.542552 18 1 0 -0.703062 -2.933539 -1.290999 19 1 0 -0.066925 1.695419 0.544888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375847 0.000000 3 C 2.462040 1.456199 0.000000 4 C 2.880592 2.471534 1.374056 0.000000 5 H 2.662635 2.180798 3.472796 4.638853 0.000000 6 H 1.085744 2.172225 2.781436 2.690835 3.714037 7 C 2.459194 1.456043 2.500130 3.768177 1.090347 8 C 3.762340 2.493709 1.460373 2.460647 3.911671 9 C 4.217719 2.845703 2.457513 3.696434 3.431775 10 C 3.697338 2.454789 2.860288 4.228422 2.135074 11 H 4.634002 3.467656 2.183250 2.664433 5.000725 12 H 5.306421 3.934764 3.457362 4.592958 4.304514 13 H 4.594401 3.454076 3.946779 5.313946 2.494943 14 S 3.045783 3.141724 2.848351 2.404319 4.807519 15 O 2.000000 2.605455 3.010726 2.916001 3.940864 16 O 4.090369 3.792380 3.288714 3.097608 5.224311 17 H 2.688646 2.791433 2.163955 1.081119 4.932118 18 H 3.958568 3.458891 2.146861 1.080787 5.582460 19 H 1.084144 2.155125 3.450681 3.947838 2.462258 6 7 8 9 10 6 H 0.000000 7 C 3.452490 0.000000 8 C 4.219254 2.821483 0.000000 9 C 4.922991 2.429015 1.354808 0.000000 10 C 4.611686 1.355135 2.436671 1.447046 0.000000 11 H 4.923430 3.910631 1.089240 2.135078 3.436927 12 H 6.005720 3.392092 2.136845 1.089965 2.179149 13 H 5.565326 2.138865 3.396980 2.180191 1.087429 14 S 3.053868 4.216069 3.818036 4.694511 4.869395 15 O 2.145695 3.632615 4.217233 4.864881 4.620520 16 O 4.319293 4.539046 3.733041 4.473186 4.842454 17 H 2.104121 4.226966 3.446883 4.606345 4.933249 18 H 3.720617 4.637142 2.700551 4.046312 4.868151 19 H 1.815912 2.710781 4.633173 4.863025 4.055463 11 12 13 14 15 11 H 0.000000 12 H 2.491210 0.000000 13 H 4.306596 2.464135 0.000000 14 S 4.180794 5.588352 5.831887 0.000000 15 O 4.867913 5.876825 5.525134 1.456300 0.000000 16 O 3.938212 5.169224 5.701811 1.423439 2.621049 17 H 3.706293 5.559384 6.014575 2.584388 2.795545 18 H 2.448288 4.764132 5.927470 2.889000 3.759867 19 H 5.576850 5.926091 4.776596 3.715316 2.400871 16 17 18 19 16 O 0.000000 17 H 3.649655 0.000000 18 H 3.261313 1.798903 0.000000 19 H 4.715814 3.715335 5.020200 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 0.213233 1.961860 0.575467 2 6 0 -0.727404 0.978009 0.374982 3 6 0 -0.517981 -0.367996 0.889694 4 6 0 0.625251 -0.709601 1.571132 5 1 0 -1.992441 2.221896 -0.893207 6 1 0 0.912808 1.960711 1.405788 7 6 0 -1.869447 1.213565 -0.496977 8 6 0 -1.494842 -1.390006 0.523735 9 6 0 -2.557778 -1.104428 -0.266275 10 6 0 -2.752119 0.229032 -0.793586 11 1 0 -1.333741 -2.392934 0.916960 12 1 0 -3.291450 -1.865892 -0.530703 13 1 0 -3.615224 0.404811 -1.431280 14 16 0 2.065202 -0.289098 -0.307822 15 8 0 1.760490 1.132973 -0.383149 16 8 0 1.805590 -1.350426 -1.220162 17 1 0 1.223997 0.005407 2.118019 18 1 0 0.823416 -1.730193 1.866466 19 1 0 0.187280 2.898765 0.030579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6529161 0.8070589 0.6943639 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.402952864863 3.707377579453 1.087474727875 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 -1.374593827726 1.848168989672 0.708612984123 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 -0.978842220909 -0.695411913035 1.681277701433 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 1.181553036234 -1.340952241073 2.969008897975 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 -3.765168724934 4.198775238414 -1.687916910615 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 1.724958023842 3.705206019520 2.656554020259 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 -3.532742240609 2.293305750594 -0.939150724981 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 -2.824842367369 -2.626730548619 0.989715415569 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 C9 Shell 9 SP 6 bf 27 - 30 -4.833500196138 -2.087065936999 -0.503187126672 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 C10 Shell 10 SP 6 bf 31 - 34 -5.200750958163 0.432808345666 -1.499660503530 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -2.520405976981 -4.521989860556 1.732802974173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -6.219939635519 -3.526024079548 -1.002883628539 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 -6.831782965601 0.764982842037 -2.704727520115 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 S14 Shell 14 SPD 6 bf 38 - 46 3.902666230059 -0.546315387934 -0.581699578315 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 O15 Shell 15 SP 6 bf 47 - 50 3.326844538537 2.141009458838 -0.724046978727 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 O16 Shell 16 SP 6 bf 51 - 54 3.412070247814 -2.551934546902 -2.305772318392 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 H17 Shell 17 S 6 bf 55 - 55 2.313019269838 0.010216835281 4.002475553610 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 H18 Shell 18 S 6 bf 56 - 56 1.556030229330 -3.269591689440 3.527109275704 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 H19 Shell 19 S 6 bf 57 - 57 0.353907267183 5.477871451801 0.057785634779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 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 341.1748601768 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=1902523. 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) = -0.499226399296E-02 A.U. after 22 cycles NFock= 21 Conv=0.89D-08 -V/T= 0.9999 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=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.85D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.16D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.96D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.78D-09 Max=5.21D-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 -- -1.16925 -1.09756 -1.08437 -1.01328 -0.98670 Alpha occ. eigenvalues -- -0.90041 -0.84427 -0.77133 -0.75025 -0.71333 Alpha occ. eigenvalues -- -0.63106 -0.60881 -0.58881 -0.56833 -0.54596 Alpha occ. eigenvalues -- -0.53573 -0.52456 -0.51729 -0.50969 -0.49437 Alpha occ. eigenvalues -- -0.47797 -0.45350 -0.44428 -0.43181 -0.42735 Alpha occ. eigenvalues -- -0.39680 -0.37456 -0.34303 -0.30777 Alpha virt. eigenvalues -- -0.03017 -0.01411 0.01934 0.03322 0.04588 Alpha virt. eigenvalues -- 0.09479 0.10296 0.14434 0.14612 0.16294 Alpha virt. eigenvalues -- 0.17252 0.18435 0.18895 0.19568 0.20835 Alpha virt. eigenvalues -- 0.21004 0.21226 0.21607 0.21717 0.22562 Alpha virt. eigenvalues -- 0.22803 0.22947 0.23683 0.27961 0.28939 Alpha virt. eigenvalues -- 0.29486 0.30117 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16925 -1.09756 -1.08437 -1.01328 -0.98670 1 1 C 1S 0.04112 -0.20396 -0.05135 -0.35317 0.30476 2 1PX 0.00174 0.04131 0.05731 0.05050 -0.08529 3 1PY -0.02955 0.08098 0.02043 0.08238 -0.02116 4 1PZ -0.00324 0.01292 0.00143 -0.01333 -0.04205 5 2 C 1S 0.06163 -0.34651 -0.20295 -0.28584 0.27637 6 1PX 0.02252 -0.00187 0.05316 -0.16812 -0.03305 7 1PY -0.01642 0.04873 0.04895 -0.04318 0.19471 8 1PZ 0.00353 0.00408 0.01606 -0.08502 -0.09143 9 3 C 1S 0.08390 -0.33717 -0.21926 -0.26265 -0.32245 10 1PX 0.03051 0.02165 0.05388 -0.15047 -0.03493 11 1PY 0.00674 -0.03959 -0.00152 -0.08119 0.18349 12 1PZ -0.00867 0.03736 0.03655 -0.06099 -0.05989 13 4 C 1S 0.08314 -0.16935 -0.07276 -0.29647 -0.31511 14 1PX 0.00210 0.06902 0.05407 0.06573 0.09927 15 1PY 0.01565 -0.04160 0.00097 -0.05901 0.02041 16 1PZ -0.03969 0.04590 0.02558 0.04105 0.04567 17 5 H 1S 0.00582 -0.08223 -0.06816 0.03101 0.17902 18 6 H 1S 0.02405 -0.08638 -0.00269 -0.15689 0.09339 19 7 C 1S 0.02046 -0.26104 -0.22395 0.13638 0.38586 20 1PX 0.00932 -0.02899 -0.00017 -0.13635 0.02572 21 1PY -0.00702 0.07607 0.07431 -0.10343 0.00984 22 1PZ 0.00596 -0.04156 -0.02483 -0.05872 0.01519 23 8 C 1S 0.03043 -0.25310 -0.23176 0.15773 -0.36409 24 1PX 0.01295 -0.00213 0.01605 -0.15033 -0.04614 25 1PY 0.01301 -0.09034 -0.07172 0.00159 -0.01874 26 1PZ 0.00072 0.02533 0.03141 -0.09760 -0.02375 27 9 C 1S 0.01431 -0.22981 -0.23256 0.37725 -0.14600 28 1PX 0.00810 -0.06621 -0.05832 0.01993 -0.08284 29 1PY 0.00427 -0.05762 -0.05327 0.06428 0.08534 30 1PZ 0.00325 -0.02699 -0.02328 -0.00479 -0.08004 31 10 C 1S 0.01249 -0.22785 -0.22704 0.36218 0.18816 32 1PX 0.00727 -0.07723 -0.06679 0.03494 0.05540 33 1PY -0.00056 0.00543 0.01009 -0.05248 0.13097 34 1PZ 0.00427 -0.05325 -0.04840 0.03974 -0.00167 35 11 H 1S 0.01080 -0.07657 -0.07117 0.04138 -0.16711 36 12 H 1S 0.00291 -0.06526 -0.06990 0.14439 -0.05933 37 13 H 1S 0.00241 -0.06406 -0.06744 0.13697 0.07584 38 14 S 1S 0.62334 0.02484 0.07745 0.03992 -0.00972 39 1PX -0.12222 0.02851 -0.00917 0.03346 0.01426 40 1PY 0.00546 -0.26157 0.35996 0.08200 -0.00093 41 1PZ -0.18756 -0.12628 0.08710 -0.04377 -0.04241 42 1D 0 -0.02079 0.02034 -0.03370 -0.01138 -0.00003 43 1D+1 0.01228 0.00997 -0.00673 0.00378 0.00399 44 1D-1 0.05903 0.03782 -0.03852 -0.00501 0.00735 45 1D+2 -0.07938 0.00269 -0.02814 -0.01917 -0.00340 46 1D-2 -0.00301 0.02249 -0.02966 -0.00455 -0.00164 47 15 O 1S 0.38270 -0.33063 0.54012 0.14443 0.03005 48 1PX 0.02320 0.00767 0.04519 0.06704 -0.02938 49 1PY -0.22857 0.08209 -0.16684 -0.06680 0.02117 50 1PZ -0.00694 -0.03930 0.02082 -0.03842 0.00630 51 16 O 1S 0.49529 0.37410 -0.38547 -0.03131 0.05514 52 1PX 0.03340 0.03393 -0.02582 0.00768 0.00779 53 1PY 0.22223 0.08412 -0.06222 0.00861 0.01182 54 1PZ 0.16191 0.08149 -0.08267 -0.01293 -0.00127 55 17 H 1S 0.03943 -0.07216 -0.01185 -0.13598 -0.09936 56 18 H 1S 0.02895 -0.05131 -0.02999 -0.09998 -0.14256 57 19 H 1S 0.00980 -0.06885 -0.01760 -0.12474 0.14478 6 7 8 9 10 O O O O O Eigenvalues -- -0.90041 -0.84427 -0.77133 -0.75025 -0.71333 1 1 C 1S 0.37478 0.26048 -0.14951 -0.06510 -0.21984 2 1PX -0.00960 0.09773 -0.05065 -0.14182 -0.11521 3 1PY 0.00533 0.05598 -0.17902 -0.03671 -0.12152 4 1PZ -0.00168 0.05488 0.04607 -0.01235 -0.08664 5 2 C 1S 0.09050 -0.21299 0.23148 0.10542 0.17662 6 1PX 0.14513 0.17353 0.08650 -0.06433 -0.11996 7 1PY 0.13829 0.12632 -0.24904 0.10661 0.04529 8 1PZ 0.04624 0.07068 0.14012 -0.06678 -0.09935 9 3 C 1S -0.14736 -0.17039 0.18229 -0.17269 -0.14368 10 1PX -0.14021 0.22398 0.00379 0.04967 0.10439 11 1PY 0.02228 -0.01768 0.31438 0.05037 0.13735 12 1PZ -0.08279 0.13582 -0.07997 -0.01133 0.04920 13 4 C 1S -0.32418 0.33150 -0.16155 0.09501 0.24591 14 1PX 0.03322 0.08929 -0.05433 0.15504 0.12420 15 1PY 0.00044 0.01782 0.14705 -0.00365 -0.00025 16 1PZ 0.01385 0.05913 -0.07589 0.03079 0.13391 17 5 H 1S -0.12704 -0.06178 -0.24570 0.06484 0.05753 18 6 H 1S 0.16202 0.18911 -0.07533 -0.08708 -0.17930 19 7 C 1S -0.30387 -0.16266 -0.28117 0.08689 0.10889 20 1PX 0.13166 -0.15452 0.05645 0.12434 0.20314 21 1PY 0.05918 -0.03962 -0.16793 0.08504 0.08335 22 1PZ 0.06822 -0.09717 0.09173 0.06160 0.11471 23 8 C 1S 0.27611 -0.20360 -0.30049 -0.00646 -0.13470 24 1PX -0.16801 -0.11179 -0.02645 -0.13955 -0.19865 25 1PY -0.04840 -0.06553 0.18064 -0.08038 -0.05532 26 1PZ -0.09388 -0.06093 -0.06769 -0.07638 -0.11283 27 9 C 1S 0.31326 0.26146 0.11814 0.12459 0.20614 28 1PX 0.07183 -0.16456 -0.13232 0.00530 -0.05607 29 1PY -0.14465 0.06669 0.14105 -0.11561 -0.13229 30 1PZ 0.09187 -0.13131 -0.12849 0.03618 0.00365 31 10 C 1S -0.24767 0.31554 0.09466 -0.15370 -0.20282 32 1PX -0.04643 -0.12412 -0.07313 0.04279 0.06882 33 1PY -0.20774 -0.13841 -0.22946 -0.03640 -0.10548 34 1PZ 0.03026 -0.04367 0.02104 0.03992 0.07959 35 11 H 1S 0.11524 -0.07640 -0.25219 0.01255 -0.07244 36 12 H 1S 0.15715 0.17337 0.06658 0.09705 0.17394 37 13 H 1S -0.11897 0.20058 0.04871 -0.10728 -0.16498 38 14 S 1S -0.04435 0.02140 0.04471 0.44103 -0.27330 39 1PX 0.01123 -0.03044 -0.00416 0.02032 -0.01956 40 1PY -0.00226 -0.03933 0.01787 0.00687 0.00149 41 1PZ -0.04514 0.07136 -0.01138 0.08283 -0.00123 42 1D 0 0.00024 0.00729 -0.00239 -0.00037 0.00052 43 1D+1 0.00426 -0.00485 0.00012 -0.00452 -0.00091 44 1D-1 0.00890 0.00413 -0.00198 -0.01377 -0.00281 45 1D+2 -0.00141 0.01060 0.00059 0.00585 -0.00618 46 1D-2 -0.00218 0.00084 -0.00233 -0.00048 0.00126 47 15 O 1S 0.05738 -0.03735 -0.08553 -0.43834 0.25261 48 1PX -0.04910 -0.05570 0.01684 0.08318 -0.00798 49 1PY 0.05014 0.04201 -0.06937 -0.27308 0.12654 50 1PZ 0.01954 0.06340 -0.01210 0.00511 -0.03998 51 16 O 1S 0.06765 -0.00644 -0.05179 -0.42253 0.27424 52 1PX 0.00500 -0.00856 0.00209 0.03624 -0.03461 53 1PY 0.00346 -0.00910 0.02185 0.14652 -0.13283 54 1PZ -0.01009 0.01970 0.00635 0.14790 -0.10623 55 17 H 1S -0.13071 0.21426 -0.06687 0.10319 0.18817 56 18 H 1S -0.14387 0.16235 -0.17518 0.07044 0.15378 57 19 H 1S 0.17392 0.12975 -0.17632 -0.04738 -0.14026 11 12 13 14 15 O O O O O Eigenvalues -- -0.63106 -0.60881 -0.58881 -0.56833 -0.54596 1 1 C 1S 0.05724 -0.05708 0.00568 0.05933 -0.03786 2 1PX 0.22914 0.15560 0.22121 -0.07139 0.09053 3 1PY 0.13876 -0.22922 0.26706 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1PZ 0.85186 42 1D 0 0.00000 0.06876 43 1D+1 0.00000 0.00000 0.01779 44 1D-1 0.00000 0.00000 0.00000 0.13836 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.17724 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D-2 0.07560 47 15 O 1S 0.00000 1.88429 48 1PX 0.00000 0.00000 1.61299 49 1PY 0.00000 0.00000 0.00000 1.42752 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.70562 51 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 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25 1PY 1.06895 26 1PZ 1.05175 27 9 C 1S 1.10790 28 1PX 0.99785 29 1PY 1.00521 30 1PZ 0.94659 31 10 C 1S 1.10536 32 1PX 1.06259 33 1PY 0.98835 34 1PZ 1.06039 35 11 H 1S 0.83945 36 12 H 1S 0.85884 37 13 H 1S 0.84703 38 14 S 1S 1.88020 39 1PX 0.83308 40 1PY 0.77721 41 1PZ 0.85186 42 1D 0 0.06876 43 1D+1 0.01779 44 1D-1 0.13836 45 1D+2 0.17724 46 1D-2 0.07560 47 15 O 1S 1.88429 48 1PX 1.61299 49 1PY 1.42752 50 1PZ 1.70562 51 16 O 1S 1.87411 52 1PX 1.63819 53 1PY 1.48083 54 1PZ 1.61353 55 17 H 1S 0.83009 56 18 H 1S 0.82824 57 19 H 1S 0.85422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.071522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171450 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802524 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.536574 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858865 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853320 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.070453 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245998 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.057555 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.216690 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839453 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858843 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847031 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.820097 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.630419 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.606659 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.830094 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828239 19 H 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.854217 Mulliken charges: 1 1 C -0.071522 2 C -0.171450 3 C 0.197476 4 C -0.536574 5 H 0.141135 6 H 0.146680 7 C -0.070453 8 C -0.245998 9 C -0.057555 10 C -0.216690 11 H 0.160547 12 H 0.141157 13 H 0.152969 14 S 1.179903 15 O -0.630419 16 O -0.606659 17 H 0.169906 18 H 0.171761 19 H 0.145783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220942 2 C -0.171450 3 C 0.197476 4 C -0.194907 7 C 0.070683 8 C -0.085450 9 C 0.083602 10 C -0.063721 14 S 1.179903 15 O -0.630419 16 O -0.606659 APT charges: 1 1 C -0.071522 2 C -0.171450 3 C 0.197476 4 C -0.536574 5 H 0.141135 6 H 0.146680 7 C -0.070453 8 C -0.245998 9 C -0.057555 10 C -0.216690 11 H 0.160547 12 H 0.141157 13 H 0.152969 14 S 1.179903 15 O -0.630419 16 O -0.606659 17 H 0.169906 18 H 0.171761 19 H 0.145783 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.220942 2 C -0.171450 3 C 0.197476 4 C -0.194907 7 C 0.070683 8 C -0.085450 9 C 0.083602 10 C -0.063721 14 S 1.179903 15 O -0.630419 16 O -0.606659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0204 Y= 1.5055 Z= 2.2529 Tot= 2.7098 N-N= 3.411748601768D+02 E-N=-6.109347183574D+02 KE=-3.440016354176D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169251 -0.906324 2 O -1.097560 -1.028847 3 O -1.084365 -0.949526 4 O -1.013283 -1.014839 5 O -0.986696 -1.004269 6 O -0.900411 -0.909893 7 O -0.844266 -0.861774 8 O -0.771326 -0.776558 9 O -0.750249 -0.652670 10 O -0.713331 -0.691122 11 O -0.631055 -0.622586 12 O -0.608812 -0.580436 13 O -0.588808 -0.605295 14 O -0.568329 -0.457320 15 O -0.545962 -0.405861 16 O -0.535729 -0.429210 17 O -0.524556 -0.526183 18 O -0.517295 -0.450783 19 O -0.509693 -0.515916 20 O -0.494367 -0.485239 21 O -0.477971 -0.438661 22 O -0.453502 -0.429019 23 O -0.444280 -0.351010 24 O -0.431811 -0.403713 25 O -0.427352 -0.318991 26 O -0.396799 -0.382634 27 O -0.374557 -0.369875 28 O -0.343028 -0.289598 29 O -0.307766 -0.341929 30 V -0.030172 -0.297182 31 V -0.014106 -0.159615 32 V 0.019335 -0.126269 33 V 0.033215 -0.274786 34 V 0.045885 -0.212069 35 V 0.094790 -0.192576 36 V 0.102956 -0.079473 37 V 0.144338 -0.215881 38 V 0.146115 -0.210390 39 V 0.162940 -0.227618 40 V 0.172523 -0.198426 41 V 0.184348 -0.224318 42 V 0.188947 -0.202338 43 V 0.195682 -0.213463 44 V 0.208355 -0.226980 45 V 0.210040 -0.232140 46 V 0.212259 -0.259042 47 V 0.216070 -0.240598 48 V 0.217167 -0.242970 49 V 0.225620 -0.220646 50 V 0.228030 -0.215103 51 V 0.229472 -0.234069 52 V 0.236833 -0.245585 53 V 0.279614 -0.062567 54 V 0.289387 -0.120873 55 V 0.294860 -0.097845 56 V 0.301169 -0.102306 57 V 0.331084 -0.038993 Total kinetic energy from orbitals=-3.440016354176D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.295 4.445 122.523 18.218 2.163 54.340 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 -0.000408921 0.000016706 0.000156243 2 6 0.000052257 -0.000042031 0.000015200 3 6 -0.000018216 -0.000052426 -0.000079030 4 6 -0.003363794 0.000956320 0.004598451 5 1 -0.000016832 -0.000027255 -0.000015151 6 1 0.000008249 -0.000012764 -0.000005851 7 6 0.000045829 -0.000018333 0.000066718 8 6 0.000004612 0.000005618 0.000007587 9 6 -0.000019386 0.000034631 -0.000023598 10 6 -0.000044127 -0.000016827 -0.000021264 11 1 0.000003534 0.000001064 0.000011153 12 1 -0.000007917 -0.000015816 0.000018033 13 1 0.000020576 0.000008775 -0.000019006 14 16 0.003404234 -0.000901910 -0.004607624 15 8 0.000310774 0.000081548 -0.000163692 16 8 0.000039590 -0.000052637 0.000052631 17 1 -0.000020263 0.000011988 -0.000000913 18 1 -0.000008627 0.000018081 0.000002097 19 1 0.000018426 0.000005268 0.000008017 ------------------------------------------------------------------- Cartesian Forces: Max 0.004607624 RMS 0.001087144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012949855 RMS 0.002852687 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07744 0.00685 0.00834 0.00899 0.01110 Eigenvalues --- 0.01648 0.01666 0.01982 0.02260 0.02310 Eigenvalues --- 0.02467 0.02695 0.02900 0.03042 0.03306 Eigenvalues --- 0.03702 0.06378 0.07545 0.07876 0.08555 Eigenvalues --- 0.09442 0.10294 0.10798 0.10942 0.11158 Eigenvalues --- 0.11257 0.13767 0.14834 0.14982 0.16488 Eigenvalues --- 0.19141 0.20621 0.24365 0.26262 0.26363 Eigenvalues --- 0.26797 0.27168 0.27482 0.27944 0.28064 Eigenvalues --- 0.29576 0.40500 0.41349 0.42994 0.45979 Eigenvalues --- 0.48802 0.56988 0.63825 0.66609 0.70466 Eigenvalues --- 0.80391 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D2 D19 1 -0.65379 0.29216 -0.28174 -0.23788 0.22319 R19 R12 R7 A27 R1 1 0.20332 -0.16474 0.16187 -0.13883 0.13549 RFO step: Lambda0=1.526778708D-03 Lambda=-2.45101852D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04139856 RMS(Int)= 0.00082904 Iteration 2 RMS(Cart)= 0.00129187 RMS(Int)= 0.00027260 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00027260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59997 -0.00226 0.00000 -0.01531 -0.01531 2.58466 R2 2.05176 -0.00014 0.00000 -0.00309 -0.00287 2.04889 R3 3.77945 -0.00393 0.00000 0.19288 0.19287 3.97232 R4 2.04873 0.00001 0.00000 -0.00221 -0.00221 2.04653 R5 2.75182 -0.00256 0.00000 0.00795 0.00795 2.75977 R6 2.75152 -0.00031 0.00000 0.00759 0.00760 2.75912 R7 2.59659 0.00030 0.00000 0.00076 0.00076 2.59735 R8 2.75970 -0.00026 0.00000 0.00056 0.00056 2.76026 R9 2.04302 0.00002 0.00000 0.00509 0.00509 2.04811 R10 2.04239 -0.00002 0.00000 0.00351 0.00351 2.04590 R11 2.06046 -0.00003 0.00000 0.00007 0.00007 2.06052 R12 4.05478 -0.00075 0.00000 0.02587 0.02578 4.08056 R13 2.56083 0.00025 0.00000 -0.00323 -0.00323 2.55761 R14 2.56022 0.00030 0.00000 -0.00161 -0.00162 2.55860 R15 2.05837 -0.00001 0.00000 0.00073 0.00073 2.05909 R16 2.73452 0.00058 0.00000 0.00317 0.00317 2.73769 R17 2.05974 0.00001 0.00000 0.00029 0.00029 2.06002 R18 2.05494 0.00001 0.00000 0.00080 0.00080 2.05574 R19 2.75201 0.00045 0.00000 -0.00946 -0.00946 2.74255 R20 2.68991 0.00008 0.00000 0.00496 0.00496 2.69487 A1 2.15459 0.00144 0.00000 0.01277 0.01135 2.16594 A2 1.73423 -0.01295 0.00000 -0.03380 -0.03363 1.70060 A3 2.12747 0.00088 0.00000 0.00577 0.00517 2.13264 A4 1.98308 -0.00173 0.00000 -0.00384 -0.00488 1.97820 A5 1.70700 0.00966 0.00000 0.03607 0.03620 1.74319 A6 2.10731 -0.00643 0.00000 0.00599 0.00598 2.11330 A7 2.10345 0.00522 0.00000 -0.00109 -0.00110 2.10235 A8 2.06464 0.00101 0.00000 -0.00422 -0.00422 2.06042 A9 2.12321 -0.00337 0.00000 -0.00078 -0.00079 2.12242 A10 2.05115 0.00056 0.00000 0.00096 0.00096 2.05211 A11 2.10231 0.00260 0.00000 -0.00070 -0.00070 2.10160 A12 2.14985 0.00000 0.00000 -0.00640 -0.00663 2.14323 A13 2.12097 0.00001 0.00000 -0.00280 -0.00303 2.11794 A14 1.96574 -0.00001 0.00000 -0.00201 -0.00225 1.96348 A15 2.04396 0.00046 0.00000 -0.00285 -0.00285 2.04112 A16 2.12284 -0.00095 0.00000 0.00113 0.00113 2.12397 A17 2.11631 0.00049 0.00000 0.00173 0.00173 2.11804 A18 2.12165 -0.00076 0.00000 0.00087 0.00087 2.12252 A19 2.04314 0.00039 0.00000 -0.00061 -0.00061 2.04253 A20 2.11839 0.00038 0.00000 -0.00025 -0.00025 2.11814 A21 2.10843 0.00007 0.00000 0.00008 0.00007 2.10850 A22 2.12035 -0.00004 0.00000 0.00075 0.00075 2.12110 A23 2.05440 -0.00003 0.00000 -0.00083 -0.00083 2.05357 A24 2.09700 0.00002 0.00000 0.00130 0.00129 2.09829 A25 2.12693 -0.00001 0.00000 0.00048 0.00048 2.12741 A26 2.05924 -0.00001 0.00000 -0.00178 -0.00178 2.05746 A27 2.28732 -0.00004 0.00000 -0.01021 -0.01021 2.27711 A28 2.14335 -0.00943 0.00000 -0.02205 -0.02281 2.12054 A29 2.00010 -0.00687 0.00000 -0.01009 -0.00908 1.99102 D1 -0.45018 -0.00152 0.00000 0.07154 0.07158 -0.37860 D2 2.82747 0.00003 0.00000 0.06597 0.06600 2.89347 D3 1.06876 -0.00807 0.00000 -0.03778 -0.03775 1.03101 D4 -1.93678 -0.00652 0.00000 -0.04335 -0.04333 -1.98011 D5 2.90745 -0.00486 0.00000 -0.01492 -0.01497 2.89248 D6 -0.09808 -0.00331 0.00000 -0.02049 -0.02055 -0.11863 D7 -0.69710 0.00007 0.00000 0.00266 0.00187 -0.69523 D8 -2.86604 -0.00008 0.00000 -0.00456 -0.00416 -2.87020 D9 -0.01753 -0.00206 0.00000 -0.00652 -0.00653 -0.02406 D10 -3.03722 -0.00030 0.00000 -0.00162 -0.00162 -3.03884 D11 2.99096 -0.00324 0.00000 -0.00085 -0.00086 2.99010 D12 -0.02872 -0.00148 0.00000 0.00405 0.00404 -0.02468 D13 -0.10436 -0.00104 0.00000 0.00377 0.00376 -0.10060 D14 3.04998 -0.00045 0.00000 0.00242 0.00240 3.05238 D15 -3.11316 0.00106 0.00000 -0.00244 -0.00243 -3.11560 D16 0.04118 0.00165 0.00000 -0.00380 -0.00379 0.03738 D17 0.45492 0.00097 0.00000 0.01938 0.01934 0.47426 D18 -3.03401 0.00099 0.00000 -0.02148 -0.02144 -3.05546 D19 -2.81210 -0.00100 0.00000 0.01445 0.01442 -2.79769 D20 -0.01785 -0.00098 0.00000 -0.02641 -0.02637 -0.04422 D21 0.00156 0.00037 0.00000 -0.00192 -0.00193 -0.00036 D22 -3.13630 -0.00021 0.00000 -0.00404 -0.00404 -3.14034 D23 -3.01965 0.00255 0.00000 0.00292 0.00292 -3.01673 D24 0.12567 0.00197 0.00000 0.00081 0.00081 0.12648 D25 -0.02497 -0.00065 0.00000 0.00119 0.00119 -0.02378 D26 3.12393 -0.00055 0.00000 0.00155 0.00155 3.12548 D27 3.12990 -0.00004 0.00000 -0.00019 -0.00020 3.12970 D28 -0.00439 0.00006 0.00000 0.00017 0.00016 -0.00422 D29 0.01544 0.00063 0.00000 -0.00058 -0.00058 0.01486 D30 -3.13101 -0.00014 0.00000 -0.00120 -0.00120 -3.13221 D31 -3.13004 0.00123 0.00000 0.00163 0.00162 -3.12842 D32 0.00669 0.00047 0.00000 0.00101 0.00100 0.00769 D33 -0.00390 -0.00049 0.00000 0.00100 0.00100 -0.00290 D34 3.13067 -0.00059 0.00000 0.00066 0.00066 3.13133 D35 -3.14081 0.00024 0.00000 0.00159 0.00159 -3.13921 D36 -0.00624 0.00014 0.00000 0.00126 0.00125 -0.00499 D37 1.76014 0.00081 0.00000 0.02022 0.02065 1.78079 D38 2.33931 -0.00085 0.00000 0.00636 0.00594 2.34524 Item Value Threshold Converged? Maximum Force 0.012950 0.000450 NO RMS Force 0.002853 0.000300 NO Maximum Displacement 0.143127 0.001800 NO RMS Displacement 0.042253 0.001200 NO Predicted change in Energy=-4.943384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060742 0.787885 -0.011973 2 6 0 0.857464 -0.204313 0.195777 3 6 0 0.629299 -1.558729 -0.300490 4 6 0 -0.523527 -1.896503 -0.968346 5 1 0 2.152036 1.037722 1.438788 6 1 0 -0.808507 0.769462 -0.796864 7 6 0 2.012903 0.025388 1.058321 8 6 0 1.594428 -2.588424 0.076086 9 6 0 2.664728 -2.306719 0.856014 10 6 0 2.881315 -0.966989 1.362974 11 1 0 1.416222 -3.595421 -0.300053 12 1 0 3.388905 -3.074390 1.129149 13 1 0 3.751318 -0.795989 1.993273 14 16 0 -1.932887 -1.556572 0.831433 15 8 0 -1.681141 -0.133074 0.960033 16 8 0 -1.661143 -2.629511 1.730668 17 1 0 -1.106219 -1.178612 -1.533815 18 1 0 -0.723786 -2.918247 -1.265078 19 1 0 -0.028781 1.725918 0.528314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367743 0.000000 3 C 2.462925 1.460406 0.000000 4 C 2.886998 2.475041 1.374457 0.000000 5 H 2.657727 2.182577 3.476403 4.643555 0.000000 6 H 1.084226 2.170031 2.781034 2.686631 3.719532 7 C 2.454981 1.460062 2.504027 3.772866 1.090383 8 C 3.761224 2.498285 1.460669 2.460757 3.913671 9 C 4.214044 2.849952 2.457633 3.696151 3.433332 10 C 3.691309 2.457640 2.861616 4.229893 2.134588 11 H 4.634413 3.472415 2.183428 2.663750 5.003099 12 H 5.302772 3.939126 3.457820 4.592823 4.305252 13 H 4.589278 3.457667 3.948433 5.315695 2.495527 14 S 3.116528 3.165237 2.801081 2.311072 4.877073 15 O 2.102060 2.652109 2.993250 2.858041 4.036485 16 O 4.156523 3.818489 3.243193 3.019296 5.298502 17 H 2.697431 2.792275 2.162777 1.083814 4.936064 18 H 3.968038 3.464086 2.146989 1.082643 5.588465 19 H 1.082976 2.149838 3.450926 3.950531 2.461409 6 7 8 9 10 6 H 0.000000 7 C 3.457703 0.000000 8 C 4.220371 2.823458 0.000000 9 C 4.925267 2.429923 1.353952 0.000000 10 C 4.614645 1.353427 2.437460 1.448722 0.000000 11 H 4.924271 3.912986 1.089624 2.134481 3.438141 12 H 6.008576 3.392200 2.136645 1.090116 2.180244 13 H 5.570234 2.137962 3.397146 2.180904 1.087852 14 S 3.053853 4.257151 3.751962 4.658475 4.879210 15 O 2.159340 3.698747 4.188013 4.860260 4.655511 16 O 4.320697 4.582483 3.652133 4.425198 4.851094 17 H 2.103977 4.230568 3.445699 4.604774 4.933214 18 H 3.718280 4.642482 2.698448 4.044135 4.869376 19 H 1.810767 2.709461 4.631723 4.860508 4.051798 11 12 13 14 15 11 H 0.000000 12 H 2.491098 0.000000 13 H 4.306836 2.463568 0.000000 14 S 4.080894 5.542010 5.851371 0.000000 15 O 4.813451 5.863898 5.569439 1.451296 0.000000 16 O 3.811428 5.105167 5.720620 1.426066 2.612752 17 H 3.704840 5.558011 6.015182 2.533897 2.764591 18 H 2.443250 4.761400 5.928524 2.776949 3.691184 19 H 5.575919 5.923220 4.774439 3.806868 2.524386 16 17 18 19 16 O 0.000000 17 H 3.615232 0.000000 18 H 3.152222 1.801335 0.000000 19 H 4.804167 3.721497 5.026685 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 0.126813 2.026155 0.521420 2 6 0 -0.762281 1.000536 0.353082 3 6 0 -0.484162 -0.332613 0.880481 4 6 0 0.688211 -0.616460 1.539348 5 1 0 -2.113229 2.168402 -0.901776 6 1 0 0.885893 2.051739 1.295169 7 6 0 -1.936605 1.171228 -0.497570 8 6 0 -1.421364 -1.401584 0.545063 9 6 0 -2.511075 -1.174099 -0.225629 10 6 0 -2.777310 0.144459 -0.763514 11 1 0 -1.205920 -2.392312 0.944216 12 1 0 -3.214321 -1.970999 -0.468013 13 1 0 -3.661197 0.271530 -1.384818 14 16 0 2.060276 -0.279645 -0.289599 15 8 0 1.761634 1.131401 -0.450914 16 8 0 1.809965 -1.383731 -1.156781 17 1 0 1.255803 0.133906 2.077347 18 1 0 0.925031 -1.623308 1.859176 19 1 0 0.057378 2.948273 -0.042241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6589939 0.8138434 0.6904302 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 341.2593264007 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.017566 -0.004011 -0.011008 Ang= 2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.538898864596E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9998 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 -0.001512894 0.000172095 0.000541138 2 6 0.001050300 -0.001203708 0.000262286 3 6 0.001200326 0.000356387 0.000289921 4 6 -0.000865308 -0.000121521 0.000041132 5 1 0.000001719 -0.000005263 0.000002265 6 1 0.000053432 -0.000007097 -0.000293226 7 6 -0.000286002 0.000119120 -0.000321522 8 6 -0.000263737 0.000142793 -0.000227175 9 6 0.000162593 0.000228461 0.000175457 10 6 0.000118442 -0.000330337 -0.000011480 11 1 -0.000003398 -0.000005750 0.000015162 12 1 -0.000006639 -0.000005068 0.000002603 13 1 -0.000011142 0.000000310 0.000000180 14 16 -0.000651602 -0.000837563 0.000198244 15 8 0.000263838 0.001343835 0.000114727 16 8 0.000051638 -0.000164547 0.000210064 17 1 0.000226268 0.000084365 -0.000455768 18 1 0.000224969 -0.000154681 -0.000380039 19 1 0.000247198 0.000388168 -0.000163968 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512894 RMS 0.000461953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002039377 RMS 0.000475525 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08131 0.00684 0.00833 0.00897 0.01109 Eigenvalues --- 0.01653 0.01674 0.01969 0.02274 0.02309 Eigenvalues --- 0.02632 0.02692 0.02875 0.03044 0.03272 Eigenvalues --- 0.03697 0.06369 0.07613 0.07879 0.08535 Eigenvalues --- 0.09446 0.10294 0.10798 0.10942 0.11158 Eigenvalues --- 0.11257 0.13765 0.14835 0.14987 0.16488 Eigenvalues --- 0.19171 0.20904 0.24382 0.26262 0.26361 Eigenvalues --- 0.26798 0.27161 0.27484 0.27948 0.28064 Eigenvalues --- 0.29570 0.40507 0.41382 0.43015 0.45977 Eigenvalues --- 0.48919 0.57209 0.63825 0.66609 0.70477 Eigenvalues --- 0.80798 Eigenvectors required to have negative eigenvalues: R3 D1 D17 D2 D19 1 0.66374 0.28566 -0.28068 0.23815 -0.21136 R19 R12 R7 A27 R1 1 -0.19961 0.16487 -0.15973 0.13374 -0.13199 RFO step: Lambda0=1.337525470D-06 Lambda=-5.33741495D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00642356 RMS(Int)= 0.00001906 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58466 0.00160 0.00000 0.00206 0.00206 2.58672 R2 2.04889 0.00019 0.00000 0.00085 0.00085 2.04974 R3 3.97232 0.00027 0.00000 -0.00750 -0.00751 3.96481 R4 2.04653 0.00026 0.00000 0.00058 0.00058 2.04711 R5 2.75977 -0.00011 0.00000 -0.00072 -0.00072 2.75905 R6 2.75912 -0.00023 0.00000 -0.00116 -0.00115 2.75796 R7 2.59735 0.00078 0.00000 0.00008 0.00008 2.59743 R8 2.76026 -0.00020 0.00000 -0.00039 -0.00039 2.75988 R9 2.04811 0.00017 0.00000 -0.00016 -0.00016 2.04795 R10 2.04590 0.00021 0.00000 0.00016 0.00016 2.04606 R11 2.06052 0.00000 0.00000 -0.00004 -0.00004 2.06049 R12 4.08056 0.00008 0.00000 0.00060 0.00060 4.08117 R13 2.55761 0.00016 0.00000 0.00048 0.00048 2.55809 R14 2.55860 0.00012 0.00000 0.00029 0.00029 2.55889 R15 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R16 2.73769 -0.00030 0.00000 -0.00036 -0.00036 2.73733 R17 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R18 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R19 2.74255 0.00105 0.00000 0.00186 0.00186 2.74442 R20 2.69487 0.00027 0.00000 -0.00030 -0.00030 2.69457 A1 2.16594 -0.00031 0.00000 -0.00246 -0.00248 2.16346 A2 1.70060 0.00204 0.00000 0.00506 0.00507 1.70567 A3 2.13264 -0.00008 0.00000 0.00081 0.00078 2.13342 A4 1.97820 0.00029 0.00000 0.00032 0.00030 1.97850 A5 1.74319 -0.00130 0.00000 0.00170 0.00170 1.74489 A6 2.11330 0.00068 0.00000 -0.00126 -0.00127 2.11203 A7 2.10235 -0.00059 0.00000 0.00099 0.00098 2.10333 A8 2.06042 -0.00006 0.00000 0.00073 0.00073 2.06115 A9 2.12242 0.00024 0.00000 -0.00071 -0.00071 2.12171 A10 2.05211 0.00002 0.00000 -0.00004 -0.00004 2.05207 A11 2.10160 -0.00022 0.00000 0.00093 0.00093 2.10253 A12 2.14323 -0.00016 0.00000 -0.00034 -0.00035 2.14288 A13 2.11794 -0.00014 0.00000 -0.00044 -0.00044 2.11750 A14 1.96348 0.00005 0.00000 -0.00059 -0.00060 1.96289 A15 2.04112 -0.00005 0.00000 0.00046 0.00046 2.04157 A16 2.12397 0.00011 0.00000 -0.00038 -0.00038 2.12360 A17 2.11804 -0.00006 0.00000 -0.00007 -0.00007 2.11796 A18 2.12252 0.00006 0.00000 -0.00031 -0.00031 2.12221 A19 2.04253 -0.00003 0.00000 0.00030 0.00030 2.04283 A20 2.11814 -0.00004 0.00000 0.00001 0.00001 2.11814 A21 2.10850 -0.00006 0.00000 0.00014 0.00014 2.10864 A22 2.12110 0.00002 0.00000 -0.00022 -0.00022 2.12089 A23 2.05357 0.00004 0.00000 0.00007 0.00007 2.05364 A24 2.09829 -0.00006 0.00000 -0.00008 -0.00008 2.09821 A25 2.12741 0.00003 0.00000 -0.00012 -0.00012 2.12729 A26 2.05746 0.00003 0.00000 0.00020 0.00020 2.05766 A27 2.27711 -0.00014 0.00000 -0.00057 -0.00057 2.27654 A28 2.12054 0.00116 0.00000 -0.00242 -0.00243 2.11812 A29 1.99102 0.00074 0.00000 -0.00500 -0.00500 1.98603 D1 -0.37860 0.00003 0.00000 0.00025 0.00026 -0.37834 D2 2.89347 -0.00027 0.00000 -0.00394 -0.00393 2.88954 D3 1.03101 0.00125 0.00000 0.00781 0.00780 1.03881 D4 -1.98011 0.00094 0.00000 0.00362 0.00361 -1.97650 D5 2.89248 0.00105 0.00000 0.01368 0.01368 2.90617 D6 -0.11863 0.00075 0.00000 0.00949 0.00949 -0.10914 D7 -0.69523 0.00015 0.00000 -0.00273 -0.00273 -0.69796 D8 -2.87020 -0.00002 0.00000 -0.00558 -0.00558 -2.87578 D9 -0.02406 0.00030 0.00000 0.00071 0.00071 -0.02335 D10 -3.03884 0.00000 0.00000 -0.00093 -0.00093 -3.03977 D11 2.99010 0.00056 0.00000 0.00482 0.00482 2.99493 D12 -0.02468 0.00026 0.00000 0.00319 0.00319 -0.02149 D13 -0.10060 0.00017 0.00000 0.00208 0.00208 -0.09852 D14 3.05238 0.00007 0.00000 0.00151 0.00151 3.05389 D15 -3.11560 -0.00018 0.00000 -0.00184 -0.00184 -3.11744 D16 0.03738 -0.00028 0.00000 -0.00241 -0.00241 0.03497 D17 0.47426 0.00025 0.00000 -0.00097 -0.00097 0.47329 D18 -3.05546 -0.00053 0.00000 -0.00549 -0.00549 -3.06095 D19 -2.79769 0.00058 0.00000 0.00063 0.00063 -2.79705 D20 -0.04422 -0.00020 0.00000 -0.00389 -0.00389 -0.04811 D21 -0.00036 -0.00007 0.00000 -0.00202 -0.00201 -0.00238 D22 -3.14034 0.00001 0.00000 -0.00227 -0.00227 3.14058 D23 -3.01673 -0.00040 0.00000 -0.00351 -0.00351 -3.02024 D24 0.12648 -0.00032 0.00000 -0.00376 -0.00376 0.12272 D25 -0.02378 0.00011 0.00000 0.00027 0.00027 -0.02351 D26 3.12548 0.00010 0.00000 0.00029 0.00029 3.12577 D27 3.12970 0.00000 0.00000 -0.00033 -0.00033 3.12937 D28 -0.00422 -0.00001 0.00000 -0.00031 -0.00031 -0.00454 D29 0.01486 -0.00011 0.00000 -0.00014 -0.00014 0.01472 D30 -3.13221 0.00001 0.00000 -0.00010 -0.00010 -3.13232 D31 -3.12842 -0.00019 0.00000 0.00012 0.00012 -3.12830 D32 0.00769 -0.00007 0.00000 0.00016 0.00016 0.00785 D33 -0.00290 0.00009 0.00000 0.00107 0.00107 -0.00183 D34 3.13133 0.00010 0.00000 0.00105 0.00105 3.13238 D35 -3.13921 -0.00003 0.00000 0.00104 0.00104 -3.13818 D36 -0.00499 -0.00002 0.00000 0.00102 0.00102 -0.00397 D37 1.78079 -0.00008 0.00000 0.00041 0.00041 1.78121 D38 2.34524 0.00012 0.00000 -0.00080 -0.00080 2.34444 Item Value Threshold Converged? Maximum Force 0.002039 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.022468 0.001800 NO RMS Displacement 0.006415 0.001200 NO Predicted change in Energy=-2.603370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064804 0.783654 -0.009649 2 6 0 0.856006 -0.207482 0.198815 3 6 0 0.630796 -1.560678 -0.301003 4 6 0 -0.520110 -1.897292 -0.972836 5 1 0 2.149183 1.035782 1.441582 6 1 0 -0.810071 0.762319 -0.797457 7 6 0 2.011455 0.023732 1.059904 8 6 0 1.597004 -2.589538 0.074285 9 6 0 2.667028 -2.307052 0.854578 10 6 0 2.881966 -0.967713 1.362724 11 1 0 1.420085 -3.596430 -0.302620 12 1 0 3.392110 -3.074144 1.126922 13 1 0 3.752217 -0.795824 1.992353 14 16 0 -1.939713 -1.549803 0.840145 15 8 0 -1.684073 -0.125791 0.966491 16 8 0 -1.669175 -2.621501 1.740969 17 1 0 -1.101805 -1.177836 -1.537176 18 1 0 -0.716354 -2.917730 -1.276968 19 1 0 -0.029863 1.726209 0.523151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368831 0.000000 3 C 2.462649 1.460027 0.000000 4 C 2.884875 2.474252 1.374501 0.000000 5 H 2.659207 2.182311 3.476163 4.643001 0.000000 6 H 1.084675 2.169996 2.778287 2.681113 3.720922 7 C 2.456070 1.459451 2.503726 3.772425 1.090363 8 C 3.761260 2.497755 1.460463 2.461268 3.913738 9 C 4.214529 2.849214 2.457373 3.696646 3.433260 10 C 3.692445 2.457061 2.861357 4.230021 2.134755 11 H 4.634205 3.471973 2.183407 2.664697 5.003120 12 H 5.303268 3.938395 3.457514 4.593411 4.305272 13 H 4.590470 3.457017 3.948133 5.315859 2.495566 14 S 3.111664 3.166887 2.812446 2.328716 4.875043 15 O 2.098088 2.654807 3.004007 2.872980 4.033462 16 O 4.151356 3.818673 3.253438 3.034727 5.295773 17 H 2.693724 2.790748 2.162543 1.083728 4.933763 18 H 3.966214 3.463480 2.146837 1.082729 5.588566 19 H 1.083285 2.151538 3.452438 3.950706 2.463422 6 7 8 9 10 6 H 0.000000 7 C 3.457790 0.000000 8 C 4.217688 2.823543 0.000000 9 C 4.923461 2.429915 1.354107 0.000000 10 C 4.614166 1.353681 2.437523 1.448530 0.000000 11 H 4.921092 3.913025 1.089582 2.134589 3.438113 12 H 6.006663 3.392275 2.136654 1.090112 2.180114 13 H 5.570038 2.138080 3.397254 2.180820 1.087803 14 S 3.050203 4.258642 3.765097 4.668586 4.884721 15 O 2.159660 3.699732 4.198994 4.868522 4.659888 16 O 4.316469 4.583465 3.666986 4.437029 4.857054 17 H 2.096782 4.228590 3.445762 4.604315 4.931937 18 H 3.712341 4.642641 2.699114 4.045205 4.870159 19 H 1.811578 2.711736 4.633989 4.863153 4.054732 11 12 13 14 15 11 H 0.000000 12 H 2.491036 0.000000 13 H 4.306871 2.463612 0.000000 14 S 4.096686 5.552854 5.856119 0.000000 15 O 4.826155 5.872492 5.572665 1.452283 0.000000 16 O 3.830179 5.118451 5.726062 1.425907 2.613161 17 H 3.705894 5.557757 6.013737 2.547961 2.777442 18 H 2.444249 4.762628 5.929508 2.801785 3.710056 19 H 5.578058 5.926029 4.777378 3.805294 2.522472 16 17 18 19 16 O 0.000000 17 H 3.626612 0.000000 18 H 3.178610 1.800975 0.000000 19 H 4.803437 3.718532 5.027710 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 0.134799 2.018360 0.528508 2 6 0 -0.760056 0.997415 0.353571 3 6 0 -0.491284 -0.337099 0.881315 4 6 0 0.676102 -0.625941 1.546922 5 1 0 -2.101554 2.175186 -0.901705 6 1 0 0.889168 2.035964 1.307698 7 6 0 -1.931144 1.176435 -0.498780 8 6 0 -1.432329 -1.400855 0.541006 9 6 0 -2.518565 -1.166352 -0.232754 10 6 0 -2.776774 0.154407 -0.768631 11 1 0 -1.222944 -2.393469 0.938578 12 1 0 -3.224800 -1.959421 -0.478966 13 1 0 -3.658527 0.287423 -1.391634 14 16 0 2.064930 -0.280934 -0.290208 15 8 0 1.767944 1.132112 -0.445851 16 8 0 1.814542 -1.380239 -1.163162 17 1 0 1.243632 0.122261 2.087818 18 1 0 0.904366 -1.633233 1.871824 19 1 0 0.067387 2.947040 -0.025130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572682 0.8106840 0.6893599 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 341.0735647633 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001948 0.001005 0.001245 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.540699426944E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9998 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 -0.000137553 -0.000042457 0.000048187 2 6 0.000026212 0.000104598 -0.000032657 3 6 -0.000172070 -0.000028693 0.000019577 4 6 0.000034377 0.000073789 0.000099553 5 1 0.000001497 -0.000000415 0.000000172 6 1 0.000030910 0.000011154 0.000004689 7 6 0.000002956 -0.000012944 0.000000964 8 6 0.000011902 -0.000017736 0.000020344 9 6 -0.000007991 -0.000006373 -0.000008831 10 6 -0.000004877 0.000009092 -0.000000162 11 1 0.000000844 0.000001966 -0.000002420 12 1 0.000000275 0.000000214 -0.000001073 13 1 -0.000000530 0.000000698 0.000000246 14 16 0.000200640 -0.000018954 -0.000204279 15 8 0.000086033 -0.000090140 -0.000114918 16 8 -0.000002416 0.000030655 -0.000052621 17 1 -0.000044804 -0.000045024 0.000092360 18 1 -0.000073293 0.000050946 0.000109676 19 1 0.000047887 -0.000020376 0.000021192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204279 RMS 0.000064353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883361 RMS 0.000195252 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.08789 0.00311 0.00813 0.00862 0.01107 Eigenvalues --- 0.01393 0.01683 0.01893 0.02222 0.02279 Eigenvalues --- 0.02439 0.02708 0.02860 0.03037 0.03213 Eigenvalues --- 0.03634 0.06299 0.07824 0.07938 0.08536 Eigenvalues --- 0.09534 0.10293 0.10799 0.10942 0.11157 Eigenvalues --- 0.11257 0.13765 0.14836 0.15013 0.16490 Eigenvalues --- 0.19250 0.22443 0.24719 0.26262 0.26362 Eigenvalues --- 0.26808 0.27160 0.27490 0.28003 0.28066 Eigenvalues --- 0.29592 0.40550 0.41511 0.43161 0.45977 Eigenvalues --- 0.49315 0.58260 0.63825 0.66609 0.70531 Eigenvalues --- 0.82781 Eigenvectors required to have negative eigenvalues: R3 D1 D17 D2 R19 1 0.67202 0.25430 -0.24888 0.24570 -0.20077 D19 A29 R7 R12 A5 1 -0.18915 0.16807 -0.15365 0.15094 -0.14885 RFO step: Lambda0=4.730720142D-06 Lambda=-7.28876906D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222883 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58672 -0.00020 0.00000 -0.00067 -0.00067 2.58604 R2 2.04974 -0.00002 0.00000 -0.00024 -0.00024 2.04950 R3 3.96481 -0.00029 0.00000 0.00761 0.00761 3.97242 R4 2.04711 -0.00001 0.00000 -0.00003 -0.00003 2.04708 R5 2.75905 -0.00014 0.00000 0.00050 0.00050 2.75956 R6 2.75796 -0.00002 0.00000 0.00036 0.00036 2.75832 R7 2.59743 -0.00010 0.00000 -0.00033 -0.00033 2.59710 R8 2.75988 0.00000 0.00000 0.00020 0.00020 2.76008 R9 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R10 2.04606 -0.00007 0.00000 -0.00003 -0.00003 2.04603 R11 2.06049 0.00000 0.00000 0.00002 0.00002 2.06050 R12 4.08117 -0.00007 0.00000 0.00044 0.00044 4.08161 R13 2.55809 0.00001 0.00000 -0.00018 -0.00018 2.55791 R14 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R15 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R16 2.73733 0.00004 0.00000 0.00018 0.00018 2.73750 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R19 2.74442 -0.00002 0.00000 -0.00080 -0.00080 2.74362 R20 2.69457 -0.00006 0.00000 -0.00003 -0.00003 2.69454 A1 2.16346 0.00011 0.00000 0.00068 0.00067 2.16413 A2 1.70567 -0.00088 0.00000 -0.00137 -0.00137 1.70430 A3 2.13342 0.00000 0.00000 -0.00039 -0.00039 2.13303 A4 1.97850 -0.00008 0.00000 0.00002 0.00002 1.97852 A5 1.74489 0.00071 0.00000 0.00237 0.00237 1.74726 A6 2.11203 -0.00041 0.00000 0.00038 0.00038 2.11241 A7 2.10333 0.00034 0.00000 -0.00016 -0.00016 2.10317 A8 2.06115 0.00006 0.00000 -0.00025 -0.00025 2.06090 A9 2.12171 -0.00020 0.00000 0.00036 0.00036 2.12207 A10 2.05207 0.00003 0.00000 -0.00003 -0.00003 2.05204 A11 2.10253 0.00015 0.00000 -0.00029 -0.00029 2.10224 A12 2.14288 0.00005 0.00000 0.00027 0.00027 2.14315 A13 2.11750 0.00004 0.00000 0.00032 0.00032 2.11782 A14 1.96289 -0.00003 0.00000 0.00007 0.00007 1.96296 A15 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A16 2.12360 -0.00005 0.00000 0.00016 0.00016 2.12375 A17 2.11796 0.00003 0.00000 0.00000 0.00000 2.11796 A18 2.12221 -0.00005 0.00000 0.00012 0.00012 2.12233 A19 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A20 2.11814 0.00003 0.00000 -0.00001 -0.00001 2.11814 A21 2.10864 0.00000 0.00000 -0.00003 -0.00003 2.10862 A22 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A23 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A24 2.09821 0.00001 0.00000 0.00005 0.00005 2.09826 A25 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A26 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A27 2.27654 0.00004 0.00000 0.00052 0.00052 2.27706 A28 2.11812 -0.00055 0.00000 0.00025 0.00025 2.11837 A29 1.98603 -0.00039 0.00000 0.00105 0.00106 1.98708 D1 -0.37834 -0.00014 0.00000 0.00194 0.00194 -0.37640 D2 2.88954 -0.00001 0.00000 0.00229 0.00229 2.89183 D3 1.03881 -0.00060 0.00000 -0.00272 -0.00272 1.03609 D4 -1.97650 -0.00047 0.00000 -0.00237 -0.00237 -1.97886 D5 2.90617 -0.00035 0.00000 -0.00090 -0.00090 2.90527 D6 -0.10914 -0.00022 0.00000 -0.00054 -0.00054 -0.10969 D7 -0.69796 -0.00007 0.00000 0.00062 0.00062 -0.69734 D8 -2.87578 0.00000 0.00000 0.00078 0.00078 -2.87501 D9 -0.02335 -0.00013 0.00000 0.00115 0.00115 -0.02220 D10 -3.03977 0.00000 0.00000 0.00090 0.00090 -3.03887 D11 2.99493 -0.00024 0.00000 0.00081 0.00081 2.99573 D12 -0.02149 -0.00010 0.00000 0.00056 0.00056 -0.02093 D13 -0.09852 -0.00008 0.00000 -0.00070 -0.00070 -0.09922 D14 3.05389 -0.00004 0.00000 -0.00075 -0.00075 3.05314 D15 -3.11744 0.00008 0.00000 -0.00040 -0.00040 -3.11784 D16 0.03497 0.00012 0.00000 -0.00045 -0.00045 0.03452 D17 0.47329 -0.00001 0.00000 -0.00145 -0.00145 0.47184 D18 -3.06095 0.00018 0.00000 0.00064 0.00064 -3.06031 D19 -2.79705 -0.00016 0.00000 -0.00117 -0.00118 -2.79823 D20 -0.04811 0.00004 0.00000 0.00092 0.00092 -0.04719 D21 -0.00238 0.00002 0.00000 -0.00035 -0.00035 -0.00272 D22 3.14058 -0.00001 0.00000 -0.00027 -0.00027 3.14031 D23 -3.02024 0.00018 0.00000 -0.00064 -0.00064 -3.02088 D24 0.12272 0.00014 0.00000 -0.00056 -0.00056 0.12216 D25 -0.02351 -0.00005 0.00000 0.00010 0.00010 -0.02341 D26 3.12577 -0.00004 0.00000 0.00010 0.00010 3.12586 D27 3.12937 -0.00001 0.00000 0.00005 0.00005 3.12942 D28 -0.00454 0.00000 0.00000 0.00004 0.00004 -0.00449 D29 0.01472 0.00005 0.00000 0.00000 0.00000 0.01472 D30 -3.13232 -0.00001 0.00000 0.00003 0.00003 -3.13228 D31 -3.12830 0.00009 0.00000 -0.00008 -0.00008 -3.12838 D32 0.00785 0.00003 0.00000 -0.00005 -0.00005 0.00780 D33 -0.00183 -0.00004 0.00000 0.00013 0.00013 -0.00170 D34 3.13238 -0.00004 0.00000 0.00013 0.00013 3.13251 D35 -3.13818 0.00002 0.00000 0.00010 0.00010 -3.13808 D36 -0.00397 0.00001 0.00000 0.00010 0.00010 -0.00387 D37 1.78121 0.00002 0.00000 0.00024 0.00024 1.78145 D38 2.34444 -0.00006 0.00000 0.00010 0.00009 2.34454 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.008062 0.001800 NO RMS Displacement 0.002231 0.001200 NO Predicted change in Energy=-1.278914D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063507 0.785127 -0.009704 2 6 0 0.856551 -0.206299 0.198358 3 6 0 0.630392 -1.559977 -0.300507 4 6 0 -0.520280 -1.896668 -0.972342 5 1 0 2.151475 1.036925 1.439478 6 1 0 -0.810761 0.763793 -0.795452 7 6 0 2.012763 0.024616 1.058823 8 6 0 1.595976 -2.589251 0.075676 9 6 0 2.666351 -2.306931 0.855420 10 6 0 2.882511 -0.967188 1.362248 11 1 0 1.418169 -3.596356 -0.300287 12 1 0 3.390900 -3.074317 1.128356 13 1 0 3.753139 -0.795452 1.991421 14 16 0 -1.939638 -1.552903 0.837848 15 8 0 -1.685558 -0.129199 0.965922 16 8 0 -1.669232 -2.625768 1.737293 17 1 0 -1.102340 -1.177421 -1.536584 18 1 0 -0.717459 -2.917294 -1.275169 19 1 0 -0.027568 1.727444 0.523415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368475 0.000000 3 C 2.462839 1.460294 0.000000 4 C 2.885713 2.474581 1.374325 0.000000 5 H 2.658887 2.182387 3.476369 4.643395 0.000000 6 H 1.084547 2.169946 2.778812 2.682112 3.720800 7 C 2.455815 1.459640 2.503929 3.772700 1.090371 8 C 3.761330 2.498051 1.460572 2.461006 3.913781 9 C 4.214426 2.849519 2.457485 3.696436 3.433306 10 C 3.692138 2.457256 2.861502 4.230039 2.134677 11 H 4.634350 3.472255 2.183445 2.664241 5.003181 12 H 5.303152 3.938698 3.457640 4.593159 4.305262 13 H 4.590155 3.457224 3.948288 5.315889 2.495511 14 S 3.115220 3.168749 2.810865 2.325842 4.879178 15 O 2.102115 2.656581 3.002432 2.870312 4.038183 16 O 4.155064 3.821222 3.252201 3.032128 5.301115 17 H 2.694834 2.791120 2.162544 1.083734 4.934327 18 H 3.966986 3.463854 2.146853 1.082710 5.588912 19 H 1.083268 2.150974 3.452375 3.951486 2.462563 6 7 8 9 10 6 H 0.000000 7 C 3.457890 0.000000 8 C 4.218311 2.823577 0.000000 9 C 4.923924 2.429950 1.354034 0.000000 10 C 4.614349 1.353588 2.437525 1.448624 0.000000 11 H 4.921810 3.913075 1.089599 2.134534 3.438146 12 H 6.007168 3.392267 2.136627 1.090113 2.180174 13 H 5.570196 2.138027 3.397226 2.180865 1.087816 14 S 3.051084 4.261323 3.762379 4.667334 4.885814 15 O 2.159894 3.702684 4.196768 4.867632 4.661175 16 O 4.317510 4.587150 3.663863 4.435836 4.859003 17 H 2.098239 4.229053 3.445802 4.604400 4.932186 18 H 3.713386 4.642894 2.698958 4.045012 4.870181 19 H 1.811470 2.710948 4.633597 4.862469 4.053794 11 12 13 14 15 11 H 0.000000 12 H 2.491026 0.000000 13 H 4.306864 2.463600 0.000000 14 S 4.092178 5.551012 5.857659 0.000000 15 O 4.822612 5.871161 5.574493 1.451859 0.000000 16 O 3.824372 5.116340 5.728590 1.425889 2.613070 17 H 3.705758 5.557816 6.014016 2.545581 2.775149 18 H 2.443854 4.762373 5.929508 2.796449 3.705831 19 H 5.577768 5.925267 4.776379 3.809929 2.528214 16 17 18 19 16 O 0.000000 17 H 3.624548 0.000000 18 H 3.172663 1.801008 0.000000 19 H 4.808224 3.719807 5.028364 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 0.130127 2.021461 0.525342 2 6 0 -0.762247 0.998446 0.352623 3 6 0 -0.489786 -0.335423 0.880844 4 6 0 0.678321 -0.621455 1.546036 5 1 0 -2.108402 2.172246 -0.901519 6 1 0 0.886935 2.041366 1.301929 7 6 0 -1.934959 1.174033 -0.498532 8 6 0 -1.428519 -1.401690 0.541543 9 6 0 -2.516021 -1.170230 -0.231228 10 6 0 -2.778165 0.149817 -0.767201 11 1 0 -1.216212 -2.393658 0.939224 12 1 0 -3.220460 -1.965152 -0.476610 13 1 0 -3.660932 0.280348 -1.389319 14 16 0 2.065224 -0.279836 -0.289539 15 8 0 1.767150 1.132183 -0.448429 16 8 0 1.816417 -1.381767 -1.159599 17 1 0 1.245234 0.128214 2.085560 18 1 0 0.909528 -1.628135 1.870689 19 1 0 0.059693 2.949075 -0.029671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574991 0.8108434 0.6890190 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 341.0710586311 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000840 -0.000131 -0.000664 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.540825581601E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 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 -0.000095764 -0.000001179 0.000038183 2 6 0.000049465 -0.000036603 -0.000002985 3 6 0.000015246 0.000007747 0.000021796 4 6 -0.000027341 0.000015239 0.000010722 5 1 0.000000291 -0.000000221 -0.000000277 6 1 0.000008309 -0.000002153 -0.000012202 7 6 -0.000012638 0.000004619 -0.000014674 8 6 -0.000009293 0.000001218 -0.000004550 9 6 0.000005730 0.000008955 0.000005869 10 6 0.000004278 -0.000013762 -0.000000482 11 1 -0.000000079 0.000000262 -0.000000008 12 1 -0.000000111 0.000000127 -0.000000083 13 1 -0.000000616 -0.000000126 0.000000048 14 16 0.000014069 -0.000056377 -0.000029061 15 8 0.000022154 0.000056202 -0.000012570 16 8 0.000000513 0.000002502 -0.000004297 17 1 0.000002805 -0.000004597 0.000002864 18 1 -0.000001627 0.000004359 0.000006905 19 1 0.000024609 0.000013788 -0.000005198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095764 RMS 0.000021502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079968 RMS 0.000021741 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.07311 0.00102 0.00789 0.00857 0.01100 Eigenvalues --- 0.01279 0.01692 0.01867 0.02224 0.02280 Eigenvalues --- 0.02453 0.02697 0.02795 0.03038 0.03172 Eigenvalues --- 0.03615 0.06255 0.07823 0.07906 0.08533 Eigenvalues --- 0.09531 0.10292 0.10798 0.10942 0.11157 Eigenvalues --- 0.11257 0.13768 0.14836 0.15006 0.16490 Eigenvalues --- 0.19250 0.22173 0.24611 0.26262 0.26362 Eigenvalues --- 0.26804 0.27157 0.27489 0.27994 0.28065 Eigenvalues --- 0.29559 0.40546 0.41507 0.43136 0.45973 Eigenvalues --- 0.49322 0.58212 0.63825 0.66616 0.70527 Eigenvalues --- 0.82664 Eigenvectors required to have negative eigenvalues: R3 D17 D2 D1 D19 1 0.63299 -0.26890 0.23609 0.22757 -0.20690 R19 A29 A5 D20 R7 1 -0.19594 0.18460 -0.17544 0.16611 -0.15345 RFO step: Lambda0=1.789595529D-07 Lambda=-2.05265948D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160191 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58604 0.00003 0.00000 -0.00019 -0.00019 2.58586 R2 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R3 3.97242 -0.00004 0.00000 0.00336 0.00336 3.97578 R4 2.04708 0.00001 0.00000 0.00000 0.00000 2.04707 R5 2.75956 -0.00004 0.00000 0.00018 0.00018 2.75973 R6 2.75832 -0.00002 0.00000 0.00005 0.00005 2.75836 R7 2.59710 0.00001 0.00000 -0.00017 -0.00017 2.59693 R8 2.76008 -0.00001 0.00000 0.00005 0.00005 2.76013 R9 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04794 R10 2.04603 -0.00001 0.00000 -0.00002 -0.00002 2.04601 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08161 -0.00001 0.00000 0.00002 0.00002 4.08163 R13 2.55791 0.00001 0.00000 -0.00004 -0.00004 2.55787 R14 2.55875 0.00001 0.00000 -0.00004 -0.00004 2.55872 R15 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R16 2.73750 0.00000 0.00000 0.00006 0.00006 2.73757 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R18 2.05568 0.00000 0.00000 0.00001 0.00001 2.05568 R19 2.74362 0.00005 0.00000 -0.00012 -0.00012 2.74349 R20 2.69454 0.00000 0.00000 -0.00004 -0.00004 2.69450 A1 2.16413 0.00000 0.00000 -0.00003 -0.00003 2.16411 A2 1.70430 -0.00008 0.00000 -0.00042 -0.00042 1.70388 A3 2.13303 0.00000 0.00000 0.00002 0.00001 2.13305 A4 1.97852 0.00000 0.00000 -0.00006 -0.00006 1.97846 A5 1.74726 0.00008 0.00000 0.00247 0.00247 1.74973 A6 2.11241 -0.00005 0.00000 -0.00010 -0.00010 2.11231 A7 2.10317 0.00004 0.00000 0.00018 0.00018 2.10335 A8 2.06090 0.00001 0.00000 -0.00001 -0.00001 2.06089 A9 2.12207 -0.00004 0.00000 -0.00001 -0.00001 2.12205 A10 2.05204 0.00001 0.00000 -0.00001 -0.00001 2.05203 A11 2.10224 0.00002 0.00000 0.00005 0.00005 2.10229 A12 2.14315 0.00000 0.00000 0.00009 0.00009 2.14324 A13 2.11782 0.00000 0.00000 0.00010 0.00010 2.11792 A14 1.96296 0.00000 0.00000 -0.00005 -0.00005 1.96291 A15 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A16 2.12375 -0.00001 0.00000 -0.00001 -0.00001 2.12374 A17 2.11796 0.00000 0.00000 0.00002 0.00002 2.11798 A18 2.12233 -0.00001 0.00000 -0.00001 -0.00001 2.12231 A19 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 A20 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A21 2.10862 0.00000 0.00000 0.00002 0.00002 2.10864 A22 2.12095 0.00000 0.00000 0.00000 0.00000 2.12095 A23 2.05360 0.00000 0.00000 -0.00003 -0.00003 2.05357 A24 2.09826 0.00000 0.00000 0.00003 0.00003 2.09829 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05758 0.00000 0.00000 -0.00003 -0.00003 2.05755 A27 2.27706 0.00000 0.00000 0.00013 0.00013 2.27719 A28 2.11837 -0.00006 0.00000 -0.00074 -0.00074 2.11763 A29 1.98708 -0.00005 0.00000 -0.00125 -0.00125 1.98583 D1 -0.37640 -0.00002 0.00000 0.00175 0.00175 -0.37465 D2 2.89183 -0.00001 0.00000 0.00101 0.00101 2.89284 D3 1.03609 -0.00006 0.00000 -0.00032 -0.00032 1.03577 D4 -1.97886 -0.00005 0.00000 -0.00106 -0.00106 -1.97993 D5 2.90527 -0.00002 0.00000 0.00242 0.00242 2.90769 D6 -0.10969 -0.00001 0.00000 0.00168 0.00168 -0.10800 D7 -0.69734 0.00000 0.00000 -0.00152 -0.00152 -0.69886 D8 -2.87501 0.00000 0.00000 -0.00212 -0.00212 -2.87713 D9 -0.02220 -0.00001 0.00000 0.00126 0.00126 -0.02094 D10 -3.03887 0.00000 0.00000 0.00094 0.00094 -3.03793 D11 2.99573 -0.00002 0.00000 0.00200 0.00200 2.99773 D12 -0.02093 -0.00001 0.00000 0.00167 0.00167 -0.01926 D13 -0.09922 -0.00001 0.00000 -0.00012 -0.00012 -0.09934 D14 3.05314 -0.00001 0.00000 -0.00026 -0.00026 3.05288 D15 -3.11784 0.00001 0.00000 -0.00084 -0.00084 -3.11868 D16 0.03452 0.00001 0.00000 -0.00097 -0.00097 0.03355 D17 0.47184 0.00001 0.00000 -0.00124 -0.00124 0.47059 D18 -3.06031 0.00001 0.00000 -0.00080 -0.00080 -3.06110 D19 -2.79823 -0.00001 0.00000 -0.00092 -0.00092 -2.79914 D20 -0.04719 0.00000 0.00000 -0.00047 -0.00047 -0.04766 D21 -0.00272 0.00000 0.00000 -0.00133 -0.00133 -0.00406 D22 3.14031 0.00000 0.00000 -0.00151 -0.00151 3.13881 D23 -3.02088 0.00002 0.00000 -0.00165 -0.00165 -3.02253 D24 0.12216 0.00001 0.00000 -0.00182 -0.00182 0.12034 D25 -0.02341 0.00000 0.00000 -0.00017 -0.00017 -0.02358 D26 3.12586 0.00000 0.00000 -0.00011 -0.00011 3.12576 D27 3.12942 0.00000 0.00000 -0.00031 -0.00031 3.12911 D28 -0.00449 0.00000 0.00000 -0.00025 -0.00025 -0.00474 D29 0.01472 0.00000 0.00000 0.00021 0.00021 0.01493 D30 -3.13228 0.00000 0.00000 0.00003 0.00003 -3.13225 D31 -3.12838 0.00001 0.00000 0.00039 0.00039 -3.12799 D32 0.00780 0.00000 0.00000 0.00021 0.00021 0.00802 D33 -0.00170 0.00000 0.00000 0.00058 0.00058 -0.00112 D34 3.13251 0.00000 0.00000 0.00052 0.00052 3.13303 D35 -3.13808 0.00000 0.00000 0.00075 0.00075 -3.13734 D36 -0.00387 0.00000 0.00000 0.00069 0.00069 -0.00318 D37 1.78145 0.00000 0.00000 0.00157 0.00157 1.78302 D38 2.34454 -0.00001 0.00000 0.00091 0.00091 2.34545 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005218 0.001800 NO RMS Displacement 0.001602 0.001200 NO Predicted change in Energy=-1.315231D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063493 0.785352 -0.009120 2 6 0 0.856590 -0.205949 0.198786 3 6 0 0.630221 -1.559725 -0.299995 4 6 0 -0.519940 -1.895990 -0.972736 5 1 0 2.152905 1.037633 1.438117 6 1 0 -0.811928 0.763168 -0.793717 7 6 0 2.013596 0.025138 1.058177 8 6 0 1.595226 -2.589291 0.076968 9 6 0 2.666044 -2.306874 0.856034 10 6 0 2.883198 -0.966772 1.361581 11 1 0 1.416492 -3.596714 -0.297719 12 1 0 3.390172 -3.074461 1.129530 13 1 0 3.754454 -0.794910 1.989856 14 16 0 -1.940014 -1.554196 0.836913 15 8 0 -1.686317 -0.130709 0.967425 16 8 0 -1.670216 -2.628529 1.734756 17 1 0 -1.101817 -1.176436 -1.536756 18 1 0 -0.717099 -2.916426 -1.276188 19 1 0 -0.026191 1.728573 0.522300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368376 0.000000 3 C 2.462769 1.460389 0.000000 4 C 2.885567 2.474579 1.374237 0.000000 5 H 2.659053 2.182400 3.476474 4.643540 0.000000 6 H 1.084547 2.169839 2.778379 2.681124 3.721109 7 C 2.455880 1.459664 2.504026 3.772817 1.090371 8 C 3.761246 2.498148 1.460596 2.460990 3.913862 9 C 4.214348 2.849559 2.457480 3.696447 3.433346 10 C 3.692120 2.457252 2.861526 4.230111 2.134672 11 H 4.634236 3.472362 2.183472 2.664185 5.003259 12 H 5.303063 3.938741 3.457643 4.593179 4.305272 13 H 4.590191 3.457228 3.948315 5.315993 2.495514 14 S 3.116181 3.169538 2.810462 2.325567 4.881702 15 O 2.103893 2.657601 3.002463 2.870693 4.040570 16 O 4.156590 3.822675 3.251855 3.031544 5.305185 17 H 2.694514 2.790934 2.162509 1.083724 4.934085 18 H 3.966840 3.463919 2.146826 1.082702 5.589182 19 H 1.083265 2.150892 3.452528 3.951757 2.462637 6 7 8 9 10 6 H 0.000000 7 C 3.458004 0.000000 8 C 4.217993 2.823658 0.000000 9 C 4.923731 2.429986 1.354014 0.000000 10 C 4.614322 1.353568 2.437555 1.448657 0.000000 11 H 4.921427 3.913157 1.089604 2.134528 3.438182 12 H 6.006989 3.392280 2.136611 1.090114 2.180188 13 H 5.570254 2.138011 3.397236 2.180877 1.087820 14 S 3.049870 4.263131 3.761231 4.667190 4.887097 15 O 2.159906 3.704306 4.195958 4.867356 4.662063 16 O 4.316647 4.590226 3.662364 4.436075 4.861510 17 H 2.097190 4.228861 3.445911 4.604358 4.932004 18 H 3.712301 4.643141 2.699054 4.045192 4.870433 19 H 1.811433 2.711013 4.633710 4.862545 4.053866 11 12 13 14 15 11 H 0.000000 12 H 2.491023 0.000000 13 H 4.306874 2.463577 0.000000 14 S 4.089670 5.550469 5.859416 0.000000 15 O 4.820913 5.870493 5.575708 1.451795 0.000000 16 O 3.820485 5.115923 5.731865 1.425870 2.613075 17 H 3.706054 5.557836 6.013811 2.545502 2.775988 18 H 2.443851 4.762576 5.929811 2.795780 3.705860 19 H 5.577853 5.925318 4.776502 3.812908 2.532012 16 17 18 19 16 O 0.000000 17 H 3.624147 0.000000 18 H 3.171293 1.800963 0.000000 19 H 4.812193 3.719645 5.028710 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 0.128184 2.022337 0.524046 2 6 0 -0.763318 0.998591 0.351936 3 6 0 -0.489315 -0.334985 0.880362 4 6 0 0.678680 -0.619343 1.546286 5 1 0 -2.112189 2.171192 -0.900432 6 1 0 0.886330 2.042295 1.299324 7 6 0 -1.937155 1.173059 -0.497938 8 6 0 -1.426567 -1.402491 0.540758 9 6 0 -2.514880 -1.172127 -0.231163 10 6 0 -2.779333 0.147900 -0.766141 11 1 0 -1.212350 -2.394480 0.937373 12 1 0 -3.218223 -1.967956 -0.476751 13 1 0 -3.662969 0.277592 -1.387204 14 16 0 2.065665 -0.278871 -0.289092 15 8 0 1.766629 1.132569 -0.450723 16 8 0 1.818355 -1.382664 -1.157183 17 1 0 1.244827 0.131280 2.085267 18 1 0 0.910857 -1.625522 1.871772 19 1 0 0.055416 2.950646 -0.029499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576733 0.8107559 0.6887257 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 341.0588472296 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000327 -0.000017 -0.000351 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.540810269410E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 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 0.000076614 0.000037482 -0.000056365 2 6 -0.000008658 0.000012145 -0.000036996 3 6 0.000003810 -0.000006979 0.000025192 4 6 0.000015857 -0.000012312 -0.000038389 5 1 0.000000610 0.000000929 -0.000002273 6 1 -0.000007114 0.000005810 0.000011910 7 6 0.000004270 -0.000002320 0.000010820 8 6 0.000001261 -0.000000051 0.000002620 9 6 -0.000005413 -0.000005625 0.000004557 10 6 -0.000000687 0.000007077 -0.000001795 11 1 0.000005660 0.000001984 -0.000010058 12 1 0.000002222 0.000001088 -0.000002801 13 1 -0.000001720 -0.000001305 0.000003352 14 16 -0.000038375 0.000032660 0.000059921 15 8 -0.000022452 -0.000036594 -0.000013098 16 8 -0.000000017 -0.000006581 0.000009023 17 1 0.000002708 0.000008025 -0.000009748 18 1 -0.000000792 -0.000011642 0.000004129 19 1 -0.000027786 -0.000023790 0.000039999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076614 RMS 0.000021695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140533 RMS 0.000033441 Search for a saddle point. Step number 5 out of a maximum of 97 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 --- -0.08811 0.00617 0.00787 0.00868 0.01096 Eigenvalues --- 0.01545 0.01699 0.01912 0.02260 0.02282 Eigenvalues --- 0.02508 0.02710 0.02891 0.03039 0.03230 Eigenvalues --- 0.03605 0.06295 0.07836 0.07929 0.08536 Eigenvalues --- 0.09533 0.10293 0.10799 0.10942 0.11157 Eigenvalues --- 0.11257 0.13772 0.14836 0.15011 0.16490 Eigenvalues --- 0.19251 0.22433 0.24706 0.26262 0.26363 Eigenvalues --- 0.26807 0.27158 0.27490 0.28004 0.28066 Eigenvalues --- 0.29592 0.40551 0.41518 0.43165 0.45975 Eigenvalues --- 0.49338 0.58326 0.63825 0.66611 0.70533 Eigenvalues --- 0.82911 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D2 D19 1 0.67479 -0.26516 0.25786 0.24541 -0.20090 R19 A29 R7 R12 D20 1 -0.19803 0.15658 -0.15295 0.14168 0.13659 RFO step: Lambda0=2.549255582D-07 Lambda=-5.61702196D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111096 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58586 0.00001 0.00000 0.00016 0.00016 2.58601 R2 2.04950 0.00000 0.00000 -0.00001 -0.00001 2.04948 R3 3.97578 0.00007 0.00000 -0.00201 -0.00201 3.97378 R4 2.04707 0.00000 0.00000 0.00003 0.00003 2.04710 R5 2.75973 0.00003 0.00000 -0.00013 -0.00013 2.75960 R6 2.75836 0.00001 0.00000 -0.00003 -0.00003 2.75834 R7 2.59693 0.00001 0.00000 0.00011 0.00011 2.59704 R8 2.76013 0.00000 0.00000 -0.00003 -0.00003 2.76010 R9 2.04794 0.00001 0.00000 0.00000 0.00000 2.04794 R10 2.04601 0.00001 0.00000 0.00001 0.00001 2.04602 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08163 0.00001 0.00000 -0.00013 -0.00013 4.08150 R13 2.55787 -0.00001 0.00000 0.00003 0.00003 2.55790 R14 2.55872 0.00000 0.00000 0.00003 0.00003 2.55874 R15 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05905 R16 2.73757 0.00000 0.00000 -0.00005 -0.00005 2.73752 R17 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74349 -0.00003 0.00000 0.00009 0.00009 2.74358 R20 2.69450 0.00001 0.00000 0.00002 0.00002 2.69452 A1 2.16411 -0.00001 0.00000 0.00006 0.00006 2.16416 A2 1.70388 0.00014 0.00000 0.00041 0.00041 1.70429 A3 2.13305 -0.00001 0.00000 -0.00014 -0.00014 2.13291 A4 1.97846 0.00002 0.00000 0.00014 0.00014 1.97861 A5 1.74973 -0.00013 0.00000 -0.00172 -0.00172 1.74801 A6 2.11231 0.00008 0.00000 0.00013 0.00013 2.11244 A7 2.10335 -0.00006 0.00000 -0.00019 -0.00019 2.10317 A8 2.06089 -0.00001 0.00000 -0.00002 -0.00002 2.06087 A9 2.12205 0.00003 0.00000 0.00003 0.00003 2.12208 A10 2.05203 0.00000 0.00000 0.00002 0.00002 2.05205 A11 2.10229 -0.00003 0.00000 -0.00006 -0.00006 2.10224 A12 2.14324 0.00000 0.00000 -0.00007 -0.00007 2.14316 A13 2.11792 0.00000 0.00000 -0.00007 -0.00007 2.11784 A14 1.96291 0.00001 0.00000 0.00011 0.00011 1.96301 A15 2.04141 -0.00001 0.00000 0.00000 0.00000 2.04141 A16 2.12374 0.00001 0.00000 0.00003 0.00003 2.12377 A17 2.11798 0.00000 0.00000 -0.00003 -0.00003 2.11795 A18 2.12231 0.00001 0.00000 0.00001 0.00001 2.12233 A19 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A20 2.11815 0.00000 0.00000 -0.00001 -0.00001 2.11814 A21 2.10864 0.00000 0.00000 -0.00003 -0.00003 2.10862 A22 2.12095 0.00000 0.00000 0.00000 0.00000 2.12096 A23 2.05357 0.00000 0.00000 0.00002 0.00002 2.05360 A24 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05755 0.00000 0.00000 0.00002 0.00002 2.05757 A27 2.27719 0.00000 0.00000 -0.00007 -0.00007 2.27712 A28 2.11763 0.00012 0.00000 0.00062 0.00062 2.11825 A29 1.98583 0.00010 0.00000 0.00120 0.00120 1.98703 D1 -0.37465 0.00002 0.00000 -0.00144 -0.00144 -0.37609 D2 2.89284 0.00001 0.00000 -0.00073 -0.00073 2.89210 D3 1.03577 0.00008 0.00000 -0.00016 -0.00016 1.03560 D4 -1.97993 0.00007 0.00000 0.00054 0.00054 -1.97939 D5 2.90769 0.00001 0.00000 -0.00204 -0.00204 2.90565 D6 -0.10800 0.00001 0.00000 -0.00134 -0.00134 -0.10934 D7 -0.69886 0.00001 0.00000 0.00156 0.00156 -0.69730 D8 -2.87713 0.00002 0.00000 0.00207 0.00207 -2.87505 D9 -0.02094 0.00002 0.00000 -0.00059 -0.00059 -0.02154 D10 -3.03793 0.00001 0.00000 -0.00048 -0.00048 -3.03842 D11 2.99773 0.00003 0.00000 -0.00129 -0.00129 2.99644 D12 -0.01926 0.00001 0.00000 -0.00118 -0.00118 -0.02044 D13 -0.09934 0.00001 0.00000 -0.00018 -0.00018 -0.09952 D14 3.05288 0.00000 0.00000 -0.00008 -0.00008 3.05280 D15 -3.11868 -0.00001 0.00000 0.00049 0.00049 -3.11818 D16 0.03355 -0.00001 0.00000 0.00059 0.00059 0.03414 D17 0.47059 0.00000 0.00000 0.00073 0.00073 0.47132 D18 -3.06110 -0.00001 0.00000 0.00062 0.00062 -3.06049 D19 -2.79914 0.00002 0.00000 0.00062 0.00062 -2.79852 D20 -0.04766 0.00001 0.00000 0.00051 0.00051 -0.04715 D21 -0.00406 0.00000 0.00000 0.00102 0.00102 -0.00304 D22 3.13881 0.00001 0.00000 0.00122 0.00122 3.14003 D23 -3.02253 -0.00002 0.00000 0.00112 0.00112 -3.02140 D24 0.12034 -0.00001 0.00000 0.00132 0.00132 0.12166 D25 -0.02358 0.00001 0.00000 0.00023 0.00023 -0.02335 D26 3.12576 0.00001 0.00000 0.00016 0.00016 3.12591 D27 3.12911 0.00000 0.00000 0.00033 0.00033 3.12944 D28 -0.00474 0.00000 0.00000 0.00026 0.00026 -0.00448 D29 0.01493 -0.00001 0.00000 -0.00021 -0.00021 0.01471 D30 -3.13225 0.00000 0.00000 -0.00002 -0.00002 -3.13227 D31 -3.12799 -0.00002 0.00000 -0.00042 -0.00042 -3.12841 D32 0.00802 -0.00001 0.00000 -0.00023 -0.00023 0.00779 D33 -0.00112 0.00000 0.00000 -0.00043 -0.00043 -0.00155 D34 3.13303 0.00000 0.00000 -0.00037 -0.00037 3.13267 D35 -3.13734 -0.00001 0.00000 -0.00062 -0.00062 -3.13796 D36 -0.00318 0.00000 0.00000 -0.00056 -0.00056 -0.00374 D37 1.78302 -0.00001 0.00000 -0.00144 -0.00144 1.78159 D38 2.34545 0.00001 0.00000 -0.00086 -0.00086 2.34459 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003625 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-1.533879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063480 0.785260 -0.009464 2 6 0 0.856618 -0.206154 0.198383 3 6 0 0.630348 -1.559889 -0.300351 4 6 0 -0.520130 -1.896461 -0.972519 5 1 0 2.152096 1.037214 1.438787 6 1 0 -0.811135 0.763795 -0.794816 7 6 0 2.013103 0.024810 1.058485 8 6 0 1.595733 -2.589263 0.076102 9 6 0 2.666223 -2.306928 0.855672 10 6 0 2.882726 -0.967057 1.362037 11 1 0 1.417679 -3.596446 -0.299541 12 1 0 3.390629 -3.074380 1.128801 13 1 0 3.753520 -0.795288 1.990972 14 16 0 -1.939883 -1.553470 0.837552 15 8 0 -1.686085 -0.129778 0.966118 16 8 0 -1.669542 -2.626611 1.736670 17 1 0 -1.102113 -1.177118 -1.536701 18 1 0 -0.717350 -2.917060 -1.275399 19 1 0 -0.027077 1.727705 0.523423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368460 0.000000 3 C 2.462872 1.460319 0.000000 4 C 2.885764 2.474588 1.374296 0.000000 5 H 2.658889 2.182390 3.476386 4.643451 0.000000 6 H 1.084539 2.169941 2.778826 2.682019 3.720817 7 C 2.455810 1.459650 2.503940 3.772735 1.090372 8 C 3.761345 2.498090 1.460581 2.460987 3.913794 9 C 4.214424 2.849553 2.457487 3.696432 3.433313 10 C 3.692122 2.457271 2.861501 4.230056 2.134670 11 H 4.634364 3.472291 2.183451 2.664198 5.003195 12 H 5.303145 3.938732 3.457645 4.593155 4.305260 13 H 4.590139 3.457238 3.948288 5.315915 2.495502 14 S 3.115764 3.169261 2.810863 2.325875 4.880309 15 O 2.102832 2.657176 3.002503 2.870354 4.039420 16 O 4.155633 3.821835 3.252207 3.032157 5.302572 17 H 2.694835 2.791042 2.162521 1.083725 4.934234 18 H 3.967028 3.463873 2.146840 1.082707 5.588989 19 H 1.083281 2.150902 3.452403 3.951648 2.462410 6 7 8 9 10 6 H 0.000000 7 C 3.457911 0.000000 8 C 4.218354 2.823588 0.000000 9 C 4.923969 2.429959 1.354028 0.000000 10 C 4.614377 1.353583 2.437526 1.448632 0.000000 11 H 4.921851 3.913088 1.089600 2.134534 3.438152 12 H 6.007222 3.392270 2.136625 1.090113 2.180178 13 H 5.570227 2.138023 3.397223 2.180867 1.087817 14 S 3.050970 4.262145 3.762081 4.667359 4.886361 15 O 2.159838 3.703569 4.196609 4.867727 4.661740 16 O 4.317423 4.588229 3.663456 4.435901 4.859796 17 H 2.098143 4.228971 3.445818 4.604376 4.932114 18 H 3.713280 4.642950 2.698955 4.045032 4.870228 19 H 1.811526 2.710808 4.633554 4.862358 4.053637 11 12 13 14 15 11 H 0.000000 12 H 2.491033 0.000000 13 H 4.306866 2.463594 0.000000 14 S 4.091449 5.550887 5.858332 0.000000 15 O 4.822140 5.871130 5.575171 1.451841 0.000000 16 O 3.823307 5.116184 5.729575 1.425878 2.613082 17 H 3.705815 5.557808 6.013938 2.545698 2.775256 18 H 2.443811 4.762396 5.929568 2.796162 3.705642 19 H 5.577740 5.925135 4.776202 3.810986 2.529532 16 17 18 19 16 O 0.000000 17 H 3.624633 0.000000 18 H 3.172316 1.801033 0.000000 19 H 4.809338 3.719921 5.028526 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 0.129374 2.021880 0.524656 2 6 0 -0.762714 0.998559 0.352390 3 6 0 -0.489678 -0.335181 0.880709 4 6 0 0.678367 -0.620590 1.546219 5 1 0 -2.109873 2.171837 -0.901168 6 1 0 0.886621 2.042045 1.300798 7 6 0 -1.935803 1.173660 -0.498363 8 6 0 -1.427886 -1.401916 0.541387 9 6 0 -2.515621 -1.170936 -0.231187 10 6 0 -2.778567 0.149057 -0.766923 11 1 0 -1.214988 -2.393820 0.938917 12 1 0 -3.219672 -1.966197 -0.476577 13 1 0 -3.661576 0.279223 -1.388775 14 16 0 2.065471 -0.279615 -0.289367 15 8 0 1.767205 1.132264 -0.448993 16 8 0 1.817050 -1.382051 -1.158878 17 1 0 1.244987 0.129454 2.085511 18 1 0 0.909961 -1.627105 1.871094 19 1 0 0.058141 2.949491 -0.030287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575178 0.8107671 0.6888888 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 341.0635612636 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 0.000020 0.000230 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.540825218701E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9998 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 -0.000015558 -0.000007973 0.000012118 2 6 0.000003359 -0.000002600 0.000000125 3 6 0.000000718 0.000000832 -0.000002276 4 6 -0.000004402 0.000002524 0.000008678 5 1 -0.000000213 -0.000000229 0.000000566 6 1 0.000002410 -0.000000504 -0.000001708 7 6 -0.000001252 0.000001022 -0.000001449 8 6 -0.000000273 -0.000000032 -0.000000544 9 6 0.000000214 0.000000667 0.000000296 10 6 0.000000400 -0.000001105 -0.000000249 11 1 -0.000000003 0.000000002 0.000000344 12 1 -0.000000094 -0.000000065 0.000000019 13 1 -0.000000077 0.000000092 -0.000000052 14 16 0.000005324 -0.000004848 -0.000007367 15 8 0.000004598 0.000008393 -0.000002963 16 8 0.000000842 0.000001038 -0.000001976 17 1 -0.000000048 -0.000001736 0.000001069 18 1 -0.000000037 0.000001729 -0.000000362 19 1 0.000004093 0.000002793 -0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015558 RMS 0.000003877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019110 RMS 0.000005053 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08306 0.00573 0.00772 0.00870 0.01091 Eigenvalues --- 0.01573 0.01708 0.01856 0.02255 0.02282 Eigenvalues --- 0.02516 0.02714 0.02916 0.03041 0.03202 Eigenvalues --- 0.03606 0.06290 0.07816 0.07937 0.08535 Eigenvalues --- 0.09534 0.10293 0.10799 0.10942 0.11157 Eigenvalues --- 0.11257 0.13774 0.14836 0.15013 0.16491 Eigenvalues --- 0.19243 0.22598 0.24774 0.26262 0.26363 Eigenvalues --- 0.26810 0.27159 0.27490 0.28018 0.28068 Eigenvalues --- 0.29604 0.40564 0.41541 0.43196 0.45982 Eigenvalues --- 0.49396 0.58492 0.63825 0.66626 0.70541 Eigenvalues --- 0.83249 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D2 D19 1 0.65672 -0.28704 0.25413 0.24425 -0.22179 R19 R7 D20 A29 A27 1 -0.19590 -0.15260 0.14862 0.14605 0.14040 RFO step: Lambda0=8.022347085D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R2 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R3 3.97378 -0.00001 0.00000 0.00029 0.00029 3.97407 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75960 -0.00001 0.00000 0.00002 0.00002 2.75963 R6 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R7 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R8 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R9 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R10 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08150 0.00000 0.00000 0.00001 0.00001 4.08151 R13 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R14 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R15 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A2 1.70429 -0.00002 0.00000 0.00000 0.00000 1.70428 A3 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A4 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97859 A5 1.74801 0.00002 0.00000 0.00016 0.00016 1.74816 A6 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A7 2.10317 0.00001 0.00000 0.00001 0.00001 2.10317 A8 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A9 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A12 2.14316 0.00000 0.00000 0.00002 0.00002 2.14319 A13 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A14 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A15 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A16 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A17 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A18 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A19 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A20 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A21 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A22 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A23 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A24 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A27 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 A28 2.11825 -0.00002 0.00000 -0.00006 -0.00006 2.11819 A29 1.98703 -0.00001 0.00000 -0.00005 -0.00005 1.98698 D1 -0.37609 -0.00001 0.00000 0.00015 0.00015 -0.37594 D2 2.89210 0.00000 0.00000 0.00012 0.00012 2.89222 D3 1.03560 -0.00001 0.00000 0.00000 0.00000 1.03561 D4 -1.97939 -0.00001 0.00000 -0.00004 -0.00004 -1.97943 D5 2.90565 0.00000 0.00000 0.00020 0.00020 2.90584 D6 -0.10934 0.00000 0.00000 0.00016 0.00016 -0.10919 D7 -0.69730 0.00000 0.00000 -0.00001 -0.00001 -0.69732 D8 -2.87505 0.00000 0.00000 -0.00007 -0.00007 -2.87512 D9 -0.02154 0.00000 0.00000 0.00002 0.00002 -0.02151 D10 -3.03842 0.00000 0.00000 0.00000 0.00000 -3.03842 D11 2.99644 -0.00001 0.00000 0.00006 0.00006 2.99650 D12 -0.02044 0.00000 0.00000 0.00004 0.00004 -0.02040 D13 -0.09952 0.00000 0.00000 0.00004 0.00004 -0.09948 D14 3.05280 0.00000 0.00000 0.00002 0.00002 3.05282 D15 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D16 0.03414 0.00000 0.00000 -0.00002 -0.00002 0.03412 D17 0.47132 0.00000 0.00000 -0.00012 -0.00012 0.47120 D18 -3.06049 0.00000 0.00000 -0.00003 -0.00003 -3.06052 D19 -2.79852 0.00000 0.00000 -0.00009 -0.00009 -2.79862 D20 -0.04715 0.00000 0.00000 -0.00001 -0.00001 -0.04716 D21 -0.00304 0.00000 0.00000 -0.00003 -0.00003 -0.00307 D22 3.14003 0.00000 0.00000 -0.00004 -0.00004 3.13999 D23 -3.02140 0.00000 0.00000 -0.00005 -0.00005 -3.02146 D24 0.12166 0.00000 0.00000 -0.00006 -0.00006 0.12160 D25 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D26 3.12591 0.00000 0.00000 0.00000 0.00000 3.12591 D27 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D28 -0.00448 0.00000 0.00000 -0.00002 -0.00002 -0.00449 D29 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D30 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D31 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12840 D32 0.00779 0.00000 0.00000 0.00001 0.00001 0.00780 D33 -0.00155 0.00000 0.00000 0.00001 0.00001 -0.00154 D34 3.13267 0.00000 0.00000 0.00001 0.00001 3.13267 D35 -3.13796 0.00000 0.00000 0.00002 0.00002 -3.13794 D36 -0.00374 0.00000 0.00000 0.00001 0.00001 -0.00373 D37 1.78159 0.00000 0.00000 0.00000 0.00000 1.78159 D38 2.34459 0.00000 0.00000 -0.00003 -0.00003 2.34456 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy= 6.238111D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,15) 2.1028 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,17) 1.0837 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0827 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,15) 2.1598 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,9) 1.354 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0896 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4486 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4518 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9973 -DE/DX = 0.0 ! ! A2 A(2,1,15) 97.6485 -DE/DX = 0.0 ! ! A3 A(2,1,19) 122.2068 -DE/DX = 0.0 ! ! A4 A(6,1,19) 113.3659 -DE/DX = 0.0 ! ! A5 A(15,1,19) 100.1534 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.0339 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5025 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0791 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5862 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.574 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4493 -DE/DX = 0.0 ! ! A12 A(3,4,17) 122.7943 -DE/DX = 0.0 ! ! A13 A(3,4,18) 121.3435 -DE/DX = 0.0 ! ! A14 A(17,4,18) 112.4724 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.9643 -DE/DX = 0.0 ! ! A16 A(2,7,10) 121.683 -DE/DX = 0.0 ! ! A17 A(5,7,10) 121.3498 -DE/DX = 0.0 ! ! A18 A(3,8,9) 121.6003 -DE/DX = 0.0 ! ! A19 A(3,8,11) 117.0389 -DE/DX = 0.0 ! ! A20 A(9,8,11) 121.3607 -DE/DX = 0.0 ! ! A21 A(8,9,10) 120.8149 -DE/DX = 0.0 ! ! A22 A(8,9,12) 121.522 -DE/DX = 0.0 ! ! A23 A(10,9,12) 117.6624 -DE/DX = 0.0 ! ! A24 A(7,10,9) 120.2219 -DE/DX = 0.0 ! ! A25 A(7,10,13) 121.8865 -DE/DX = 0.0 ! ! A26 A(9,10,13) 117.8903 -DE/DX = 0.0 ! ! A27 A(15,14,16) 130.4694 -DE/DX = 0.0 ! ! A28 A(1,15,14) 121.3668 -DE/DX = 0.0 ! ! A29 A(6,15,14) 113.8484 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5484 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7052 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 59.3358 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -113.4106 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 166.4814 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -6.265 -DE/DX = 0.0 ! ! D7 D(2,1,15,14) -39.9526 -DE/DX = 0.0 ! ! D8 D(19,1,15,14) -164.7284 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.234 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0884 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 171.6834 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -1.1711 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -5.7021 -DE/DX = 0.0 ! ! D14 D(1,2,7,10) 174.9128 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.6586 -DE/DX = 0.0 ! ! D16 D(3,2,7,10) 1.9563 -DE/DX = 0.0 ! ! D17 D(2,3,4,17) 27.0048 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -175.3529 -DE/DX = 0.0 ! ! D19 D(8,3,4,17) -160.3436 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -2.7013 -DE/DX = 0.0 ! ! D21 D(2,3,8,9) -0.1741 -DE/DX = 0.0 ! ! D22 D(2,3,8,11) 179.9102 -DE/DX = 0.0 ! ! D23 D(4,3,8,9) -173.1137 -DE/DX = 0.0 ! ! D24 D(4,3,8,11) 6.9706 -DE/DX = 0.0 ! ! D25 D(2,7,10,9) -1.3381 -DE/DX = 0.0 ! ! D26 D(2,7,10,13) 179.1017 -DE/DX = 0.0 ! ! D27 D(5,7,10,9) 179.3037 -DE/DX = 0.0 ! ! D28 D(5,7,10,13) -0.2566 -DE/DX = 0.0 ! ! D29 D(3,8,9,10) 0.8431 -DE/DX = 0.0 ! ! D30 D(3,8,9,12) -179.4658 -DE/DX = 0.0 ! ! D31 D(11,8,9,10) -179.2449 -DE/DX = 0.0 ! ! D32 D(11,8,9,12) 0.4462 -DE/DX = 0.0 ! ! D33 D(8,9,10,7) -0.089 -DE/DX = 0.0 ! ! D34 D(8,9,10,13) 179.4885 -DE/DX = 0.0 ! ! D35 D(12,9,10,7) -179.7918 -DE/DX = 0.0 ! ! D36 D(12,9,10,13) -0.2142 -DE/DX = 0.0 ! ! D37 D(16,14,15,1) 102.0773 -DE/DX = 0.0 ! ! D38 D(16,14,15,6) 134.335 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063480 0.785260 -0.009464 2 6 0 0.856618 -0.206154 0.198383 3 6 0 0.630348 -1.559889 -0.300351 4 6 0 -0.520130 -1.896461 -0.972519 5 1 0 2.152096 1.037214 1.438787 6 1 0 -0.811135 0.763795 -0.794816 7 6 0 2.013103 0.024810 1.058485 8 6 0 1.595733 -2.589263 0.076102 9 6 0 2.666223 -2.306928 0.855672 10 6 0 2.882726 -0.967057 1.362037 11 1 0 1.417679 -3.596446 -0.299541 12 1 0 3.390629 -3.074380 1.128801 13 1 0 3.753520 -0.795288 1.990972 14 16 0 -1.939883 -1.553470 0.837552 15 8 0 -1.686085 -0.129778 0.966118 16 8 0 -1.669542 -2.626611 1.736670 17 1 0 -1.102113 -1.177118 -1.536701 18 1 0 -0.717350 -2.917060 -1.275399 19 1 0 -0.027077 1.727705 0.523423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368460 0.000000 3 C 2.462872 1.460319 0.000000 4 C 2.885764 2.474588 1.374296 0.000000 5 H 2.658889 2.182390 3.476386 4.643451 0.000000 6 H 1.084539 2.169941 2.778826 2.682019 3.720817 7 C 2.455810 1.459650 2.503940 3.772735 1.090372 8 C 3.761345 2.498090 1.460581 2.460987 3.913794 9 C 4.214424 2.849553 2.457487 3.696432 3.433313 10 C 3.692122 2.457271 2.861501 4.230056 2.134670 11 H 4.634364 3.472291 2.183451 2.664198 5.003195 12 H 5.303145 3.938732 3.457645 4.593155 4.305260 13 H 4.590139 3.457238 3.948288 5.315915 2.495502 14 S 3.115764 3.169261 2.810863 2.325875 4.880309 15 O 2.102832 2.657176 3.002503 2.870354 4.039420 16 O 4.155633 3.821835 3.252207 3.032157 5.302572 17 H 2.694835 2.791042 2.162521 1.083725 4.934234 18 H 3.967028 3.463873 2.146840 1.082707 5.588989 19 H 1.083281 2.150902 3.452403 3.951648 2.462410 6 7 8 9 10 6 H 0.000000 7 C 3.457911 0.000000 8 C 4.218354 2.823588 0.000000 9 C 4.923969 2.429959 1.354028 0.000000 10 C 4.614377 1.353583 2.437526 1.448632 0.000000 11 H 4.921851 3.913088 1.089600 2.134534 3.438152 12 H 6.007222 3.392270 2.136625 1.090113 2.180178 13 H 5.570227 2.138023 3.397223 2.180867 1.087817 14 S 3.050970 4.262145 3.762081 4.667359 4.886361 15 O 2.159838 3.703569 4.196609 4.867727 4.661740 16 O 4.317423 4.588229 3.663456 4.435901 4.859796 17 H 2.098143 4.228971 3.445818 4.604376 4.932114 18 H 3.713280 4.642950 2.698955 4.045032 4.870228 19 H 1.811526 2.710808 4.633554 4.862358 4.053637 11 12 13 14 15 11 H 0.000000 12 H 2.491033 0.000000 13 H 4.306866 2.463594 0.000000 14 S 4.091449 5.550887 5.858332 0.000000 15 O 4.822140 5.871130 5.575171 1.451841 0.000000 16 O 3.823307 5.116184 5.729575 1.425878 2.613082 17 H 3.705815 5.557808 6.013938 2.545698 2.775256 18 H 2.443811 4.762396 5.929568 2.796162 3.705642 19 H 5.577740 5.925135 4.776202 3.810986 2.529532 16 17 18 19 16 O 0.000000 17 H 3.624633 0.000000 18 H 3.172316 1.801033 0.000000 19 H 4.809338 3.719921 5.028526 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 0.129374 2.021880 0.524656 2 6 0 -0.762714 0.998559 0.352390 3 6 0 -0.489678 -0.335181 0.880709 4 6 0 0.678367 -0.620590 1.546219 5 1 0 -2.109873 2.171837 -0.901168 6 1 0 0.886621 2.042045 1.300798 7 6 0 -1.935803 1.173660 -0.498363 8 6 0 -1.427886 -1.401916 0.541387 9 6 0 -2.515621 -1.170936 -0.231187 10 6 0 -2.778567 0.149057 -0.766923 11 1 0 -1.214988 -2.393820 0.938917 12 1 0 -3.219672 -1.966197 -0.476577 13 1 0 -3.661576 0.279223 -1.388775 14 16 0 2.065471 -0.279615 -0.289367 15 8 0 1.767205 1.132264 -0.448993 16 8 0 1.817050 -1.382051 -1.158878 17 1 0 1.244987 0.129454 2.085511 18 1 0 0.909961 -1.627105 1.871094 19 1 0 0.058141 2.949491 -0.030287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575178 0.8107671 0.6888888 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.04406 0.20569 -0.00359 -0.33848 0.31397 2 1PX 0.00053 -0.05322 0.03963 0.04411 -0.08909 3 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03168 4 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 5 2 C 1S 0.06818 0.38383 -0.10966 -0.27892 0.29206 6 1PX 0.02353 -0.01062 0.04871 -0.16612 -0.03750 7 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 8 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08856 9 3 C 1S 0.09725 0.38047 -0.12674 -0.27197 -0.30998 10 1PX 0.03425 -0.03686 0.04714 -0.15041 -0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06011 -0.06058 13 4 C 1S 0.09886 0.18262 -0.02663 -0.30866 -0.30688 14 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 15 1PY 0.01571 0.03645 0.01517 -0.05435 0.02752 16 1PZ -0.04586 -0.04853 0.01270 0.04140 0.04128 17 5 H 1S 0.00664 0.09598 -0.04540 0.03480 0.17745 18 6 H 1S 0.02620 0.08192 0.01766 -0.15045 0.09582 19 7 C 1S 0.02354 0.30725 -0.15145 0.14486 0.38240 20 1PX 0.01037 0.03228 0.00479 -0.13181 0.03104 21 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 22 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 23 8 C 1S 0.03679 0.30299 -0.16230 0.15001 -0.36707 24 1PX 0.01454 -0.00724 0.01904 -0.15422 -0.04003 25 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 26 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01962 27 9 C 1S 0.01745 0.28020 -0.16934 0.37492 -0.15796 28 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08769 29 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 30 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 31 10 C 1S 0.01505 0.27694 -0.16401 0.36624 0.17676 32 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 33 1PY -0.00031 -0.00294 0.00636 -0.04771 0.13498 34 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 35 11 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 36 12 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06411 37 13 H 1S 0.00299 0.07873 -0.04975 0.13846 0.07088 38 14 S 1S 0.62511 -0.05901 0.05843 0.03923 -0.00587 39 1PX -0.12198 -0.02339 -0.01401 0.03444 0.01738 40 1PY 0.01078 0.16721 0.42120 0.08144 -0.00053 41 1PZ -0.18347 0.09980 0.09836 -0.05423 -0.04741 42 1D 0 -0.02557 -0.00853 -0.03373 -0.01125 -0.00119 43 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 44 1D-1 0.04962 -0.02976 -0.05369 -0.00611 0.00755 45 1D+2 -0.08188 0.00795 -0.02462 -0.01971 -0.00526 46 1D-2 -0.00389 -0.01389 -0.03385 -0.00481 -0.00161 47 15 O 1S 0.39510 0.16915 0.59369 0.15450 0.03067 48 1PX 0.02486 -0.01492 0.04288 0.05876 -0.02199 49 1PY -0.23576 -0.03170 -0.17858 -0.06511 0.01467 50 1PZ 0.00746 0.03343 0.04028 -0.03086 0.00264 51 16 O 1S 0.47509 -0.28188 -0.47893 -0.02379 0.05898 52 1PX 0.02956 -0.02665 -0.03268 0.00838 0.00905 53 1PY 0.22481 -0.07527 -0.09053 0.00981 0.01409 54 1PZ 0.14908 -0.05982 -0.10117 -0.01354 -0.00149 55 17 H 1S 0.04545 0.07305 0.00804 -0.13945 -0.09545 56 18 H 1S 0.03502 0.05693 -0.01690 -0.10551 -0.14018 57 19 H 1S 0.01078 0.06885 -0.00173 -0.11760 0.14625 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.36730 0.27445 -0.15000 0.12074 -0.20912 2 1PX -0.01725 0.09133 -0.02570 0.14436 -0.10422 3 1PY -0.00271 0.05761 -0.17512 0.07429 -0.11821 4 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07160 5 2 C 1S 0.10886 -0.19992 0.21731 -0.14605 0.16045 6 1PX 0.13706 0.17437 0.10163 0.08220 -0.11980 7 1PY 0.14116 0.14447 -0.25719 -0.06331 0.03447 8 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08917 9 3 C 1S -0.13618 -0.18339 0.20360 0.16177 -0.13088 10 1PX -0.14825 0.22228 -0.01401 -0.04674 0.09433 11 1PY 0.01979 -0.00033 0.30597 -0.09998 0.13131 12 1PZ -0.08517 0.12751 -0.08085 0.02867 0.05403 13 4 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 14 1PX 0.02960 0.09549 -0.07812 -0.16669 0.10616 15 1PY 0.00326 0.02337 0.14302 -0.01675 0.00500 16 1PZ 0.01045 0.05887 -0.08025 -0.02334 0.13811 17 5 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05752 18 6 H 1S 0.15465 0.19282 -0.06937 0.12474 -0.16431 19 7 C 1S -0.30084 -0.17141 -0.28633 -0.07349 0.10648 20 1PX 0.13935 -0.14441 0.05282 -0.15106 0.18572 21 1PY 0.06895 -0.04313 -0.17302 -0.07633 0.08888 22 1PZ 0.07016 -0.08816 0.08590 -0.08115 0.10135 23 8 C 1S 0.28024 -0.19862 -0.29885 0.04898 -0.12705 24 1PX -0.16266 -0.12118 -0.01989 0.15538 -0.18488 25 1PY -0.05310 -0.07509 0.18803 0.06585 -0.06200 26 1PZ -0.08803 -0.06444 -0.06075 0.09164 -0.09873 27 9 C 1S 0.30190 0.27568 0.10345 -0.14674 0.19184 28 1PX 0.08463 -0.16802 -0.14115 0.00149 -0.04887 29 1PY -0.14293 0.05063 0.14543 0.10892 -0.12683 30 1PZ 0.09581 -0.12550 -0.13064 -0.02702 0.00519 31 10 C 1S -0.26363 0.30222 0.10912 0.16771 -0.18833 32 1PX -0.03379 -0.11956 -0.06545 -0.05362 0.07108 33 1PY -0.20568 -0.15398 -0.22696 0.06318 -0.09170 34 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 35 11 H 1S 0.11608 -0.07446 -0.25268 0.02458 -0.06669 36 12 H 1S 0.15053 0.18169 0.05572 -0.11079 0.16355 37 13 H 1S -0.12725 0.19353 0.05821 0.12449 -0.15392 38 14 S 1S -0.04024 0.03297 -0.00693 -0.41635 -0.31013 39 1PX 0.01674 -0.03054 -0.00519 -0.01563 -0.02092 40 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 41 1PZ -0.05380 0.07898 -0.02597 -0.08777 -0.00340 42 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 43 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 44 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 45 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 46 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 47 15 O 1S 0.05734 -0.05197 -0.03155 0.41805 0.29724 48 1PX -0.03523 -0.04910 0.00431 -0.07436 -0.01833 49 1PY 0.03718 0.03397 -0.03247 0.25309 0.15717 50 1PZ 0.00897 0.05786 -0.01114 -0.02185 -0.04156 51 16 O 1S 0.06570 -0.01845 -0.00130 0.40032 0.31364 52 1PX 0.00669 -0.00849 -0.00029 -0.03160 -0.03584 53 1PY 0.00565 -0.00715 0.00760 -0.14190 -0.15211 54 1PZ -0.01140 0.02218 -0.01047 -0.13650 -0.11188 55 17 H 1S -0.13516 0.20958 -0.07439 -0.10493 0.18003 56 18 H 1S -0.14840 0.15593 -0.17931 -0.06041 0.15028 57 19 H 1S 0.16777 0.13580 -0.17390 0.08562 -0.13451 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.06474 -0.05331 0.01706 0.04893 -0.03256 2 1PX 0.22168 0.17261 0.20520 -0.07225 0.13489 3 1PY 0.15026 -0.20803 0.29065 0.13082 -0.00039 4 1PZ 0.09524 0.21582 -0.00987 0.19778 0.06728 5 2 C 1S -0.09190 -0.02705 -0.21227 -0.01084 0.06880 6 1PX -0.11646 0.17188 -0.10944 -0.11271 -0.09376 7 1PY -0.15451 -0.16601 -0.14003 0.01970 -0.13597 8 1PZ -0.02314 0.17012 -0.05929 0.21458 0.02854 9 3 C 1S -0.10236 -0.02697 0.20188 0.05864 0.02353 10 1PX -0.15140 0.08170 0.16006 -0.10873 -0.12603 11 1PY 0.05269 0.27299 -0.03030 0.07565 0.08709 12 1PZ -0.09880 -0.01191 0.05990 0.20844 -0.02674 13 4 C 1S 0.06816 -0.05980 -0.02748 0.04063 -0.01656 14 1PX 0.25317 0.06636 -0.26015 -0.09833 0.07589 15 1PY 0.02638 0.32441 0.11955 0.11918 -0.06326 16 1PZ 0.14570 -0.02012 -0.21401 0.22733 0.09511 17 5 H 1S -0.18350 0.11601 0.24061 0.03698 -0.00014 18 6 H 1S 0.19353 0.16452 0.10398 0.08806 0.09187 19 7 C 1S -0.00557 0.08366 0.17286 0.01087 0.01848 20 1PX -0.00723 -0.23844 -0.00776 -0.08594 0.04000 21 1PY -0.27423 0.02785 0.20118 0.05550 0.01573 22 1PZ 0.07678 -0.16295 -0.07576 0.05896 0.05473 23 8 C 1S -0.00621 0.07845 -0.18115 -0.00660 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0.00068 -0.01493 -0.01175 44 1D-1 0.01246 0.01548 0.00857 -0.01636 0.06066 45 1D+2 0.00076 0.00395 0.00909 -0.03260 -0.01038 46 1D-2 0.00188 -0.00698 0.00374 0.00077 0.02735 47 15 O 1S 0.01548 -0.02772 0.00330 -0.09498 0.27027 48 1PX -0.02267 -0.07668 -0.04008 0.45800 0.05678 49 1PY 0.06264 -0.00538 0.04544 -0.12523 0.48179 50 1PZ 0.09598 0.13693 0.01597 -0.15936 -0.00978 51 16 O 1S 0.00679 0.05620 -0.05060 0.08533 -0.25814 52 1PX 0.00314 -0.04404 -0.01650 0.29468 0.30341 53 1PY -0.02290 -0.05166 0.05081 0.00582 0.20710 54 1PZ 0.04023 0.00126 0.03783 -0.26846 0.35890 55 17 H 1S 0.18853 0.14151 -0.11890 0.11849 0.02533 56 18 H 1S 0.07796 -0.21222 -0.17338 -0.02489 0.06888 57 19 H 1S 0.07235 -0.22059 0.18060 0.03611 -0.04288 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02745 -0.02140 0.01517 -0.03229 -0.04342 2 1PX 0.13824 -0.11000 -0.10610 -0.15900 0.01853 3 1PY 0.10657 -0.08604 -0.26432 0.25760 -0.12934 4 1PZ 0.09391 -0.08809 0.07917 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0.01012 0.00270 0.02947 0.00887 0.02580 45 1D+2 -0.04062 0.00252 -0.05451 -0.01556 0.00855 46 1D-2 -0.00598 0.00169 0.00105 0.00289 0.00701 47 15 O 1S -0.08592 0.05092 0.05636 0.05407 0.03583 48 1PX 0.12500 -0.02933 0.23417 0.11563 -0.12704 49 1PY -0.12769 0.06865 0.09116 0.10286 0.05872 50 1PZ 0.40027 -0.05089 0.28487 0.05775 0.02349 51 16 O 1S 0.20929 -0.04082 0.06791 0.02777 -0.06069 52 1PX -0.03621 0.03000 0.24965 0.14122 -0.10621 53 1PY -0.37228 0.03599 -0.27029 -0.14064 0.12737 54 1PZ 0.02253 0.05639 0.17379 0.10486 0.08069 55 17 H 1S 0.07334 0.09713 -0.20752 0.17887 0.18925 56 18 H 1S 0.00474 0.02793 0.00594 -0.28424 -0.27243 57 19 H 1S 0.01226 -0.01755 -0.18792 0.29799 -0.17252 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S 0.00245 -0.03783 -0.02887 -0.02394 -0.01987 2 1PX -0.18270 0.15944 0.14561 0.05424 -0.04851 3 1PY 0.14396 0.09799 -0.07632 0.13262 0.01232 4 1PZ -0.00648 0.21886 -0.17705 -0.08400 -0.15178 5 2 C 1S 0.02278 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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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852580 Mulliken charges: 1 1 C -0.101436 2 C -0.141949 3 C 0.191574 4 C -0.529645 5 H 0.143515 6 H 0.151132 7 C -0.079266 8 C -0.243028 9 C -0.058288 10 C -0.209066 11 H 0.161784 12 H 0.142546 13 H 0.153603 14 S 1.191540 15 O -0.645454 16 O -0.621901 17 H 0.173326 18 H 0.173591 19 H 0.147420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197116 2 C -0.141949 3 C 0.191574 4 C -0.182728 7 C 0.064249 8 C -0.081244 9 C 0.084258 10 C -0.055463 14 S 1.191540 15 O -0.645454 16 O -0.621901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3981 Z= 2.4957 Tot= 2.8933 N-N= 3.410635612636D+02 E-N=-6.107073486899D+02 KE=-3.438852460789D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910243 2 O -1.097431 -1.073350 3 O -1.081534 -0.901455 4 O -1.015894 -1.014803 5 O -0.989762 -1.004419 6 O -0.902932 -0.910537 7 O -0.846322 -0.860952 8 O -0.773032 -0.778209 9 O -0.746398 -0.663243 10 O -0.713353 -0.678526 11 O -0.633002 -0.623531 12 O -0.610602 -0.581177 13 O -0.591269 -0.608796 14 O -0.564096 -0.457044 15 O -0.542231 -0.411868 16 O -0.534579 -0.438533 17 O -0.527142 -0.524048 18 O -0.517155 -0.439459 19 O -0.510292 -0.510853 20 O -0.496221 -0.483937 21 O -0.478658 -0.444144 22 O -0.454125 -0.442665 23 O -0.439605 -0.332758 24 O -0.433488 -0.429658 25 O -0.424429 -0.287675 26 O -0.399855 -0.381524 27 O -0.378269 -0.372098 28 O -0.341873 -0.293119 29 O -0.310615 -0.335639 30 V -0.035467 -0.293174 31 V -0.008138 -0.172475 32 V 0.022672 -0.138763 33 V 0.031838 -0.272288 34 V 0.045124 -0.197313 35 V 0.093211 -0.224253 36 V 0.104189 -0.046699 37 V 0.140927 -0.216697 38 V 0.143113 -0.210919 39 V 0.158663 -0.229719 40 V 0.169286 -0.198195 41 V 0.181687 -0.213882 42 V 0.187310 -0.207647 43 V 0.193704 -0.211950 44 V 0.206814 -0.223419 45 V 0.208168 -0.236797 46 V 0.212827 -0.253357 47 V 0.214349 -0.248323 48 V 0.214705 -0.242245 49 V 0.223194 -0.221077 50 V 0.224978 -0.220832 51 V 0.226760 -0.233533 52 V 0.233131 -0.242234 53 V 0.284562 -0.064576 54 V 0.294000 -0.120917 55 V 0.300041 -0.096025 56 V 0.305191 -0.103162 57 V 0.335969 -0.038827 Total kinetic energy from orbitals=-3.438852460789D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RPM6|ZDO|C8H8O2S1|EM2815|13-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.0634802699 ,0.7852603384,-0.0094642921|C,0.8566177539,-0.2061537793,0.1983834714| C,0.6303482215,-1.5598888393,-0.3003510006|C,-0.520129862,-1.896460946 1,-0.9725186199|H,2.1520959441,1.0372140524,1.4387868212|H,-0.81113492 57,0.7637949821,-0.79481616|C,2.0131034238,0.0248095395,1.0584853993|C ,1.5957331864,-2.5892629796,0.0761019225|C,2.6662232937,-2.3069282742, 0.8556716919|C,2.8827263267,-0.9670570308,1.3620368614|H,1.417679451,- 3.5964461927,-0.2995414855|H,3.3906289054,-3.0743803647,1.1288008322|H ,3.7535203963,-0.7952875376,1.9909721987|S,-1.9398826577,-1.5534702716 ,0.8375521071|O,-1.686084504,-0.1297777143,0.9661184049|O,-1.669542394 2,-2.626610738,1.7366704716|H,-1.1021128987,-1.1771176629,-1.536700970 7|H,-0.7173497115,-2.9170595151,-1.2753986525|H,-0.0270766191,1.727705 4138,0.5234229994||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RM SD=6.461e-009|RMSF=3.877e-006|Dipole=0.1663545,0.5311412,-0.9929567|PG =C01 [X(C8H8O2S1)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:34:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0634802699,0.7852603384,-0.0094642921 C,0,0.8566177539,-0.2061537793,0.1983834714 C,0,0.6303482215,-1.5598888393,-0.3003510006 C,0,-0.520129862,-1.8964609461,-0.9725186199 H,0,2.1520959441,1.0372140524,1.4387868212 H,0,-0.8111349257,0.7637949821,-0.79481616 C,0,2.0131034238,0.0248095395,1.0584853993 C,0,1.5957331864,-2.5892629796,0.0761019225 C,0,2.6662232937,-2.3069282742,0.8556716919 C,0,2.8827263267,-0.9670570308,1.3620368614 H,0,1.417679451,-3.5964461927,-0.2995414855 H,0,3.3906289054,-3.0743803647,1.1288008322 H,0,3.7535203963,-0.7952875376,1.9909721987 S,0,-1.9398826577,-1.5534702716,0.8375521071 O,0,-1.686084504,-0.1297777143,0.9661184049 O,0,-1.6695423942,-2.626610738,1.7366704716 H,0,-1.1021128987,-1.1771176629,-1.5367009707 H,0,-0.7173497115,-2.9170595151,-1.2753986525 H,0,-0.0270766191,1.7277054138,0.5234229994 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0845 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.1028 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.0837 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0827 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.1598 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.354 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.4486 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.0878 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.9973 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 97.6485 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 122.2068 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 113.3659 calculate D2E/DX2 analytically ! ! A5 A(15,1,19) 100.1534 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.0339 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.5025 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.0791 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.5862 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.574 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.4493 calculate D2E/DX2 analytically ! ! A12 A(3,4,17) 122.7943 calculate D2E/DX2 analytically ! ! A13 A(3,4,18) 121.3435 calculate D2E/DX2 analytically ! ! A14 A(17,4,18) 112.4724 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.9643 calculate D2E/DX2 analytically ! ! A16 A(2,7,10) 121.683 calculate D2E/DX2 analytically ! ! A17 A(5,7,10) 121.3498 calculate D2E/DX2 analytically ! ! A18 A(3,8,9) 121.6003 calculate D2E/DX2 analytically ! ! A19 A(3,8,11) 117.0389 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 121.3607 calculate D2E/DX2 analytically ! ! A21 A(8,9,10) 120.8149 calculate D2E/DX2 analytically ! ! A22 A(8,9,12) 121.522 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 117.6624 calculate D2E/DX2 analytically ! ! A24 A(7,10,9) 120.2219 calculate D2E/DX2 analytically ! ! A25 A(7,10,13) 121.8865 calculate D2E/DX2 analytically ! ! A26 A(9,10,13) 117.8903 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 130.4694 calculate D2E/DX2 analytically ! ! A28 A(1,15,14) 121.3668 calculate D2E/DX2 analytically ! ! A29 A(6,15,14) 113.8484 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -21.5484 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 165.7052 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 59.3358 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -113.4106 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 166.4814 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,7) -6.265 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,14) -39.9526 calculate D2E/DX2 analytically ! ! D8 D(19,1,15,14) -164.7284 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.234 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -174.0884 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 171.6834 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -1.1711 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -5.7021 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,10) 174.9128 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -178.6586 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,10) 1.9563 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,17) 27.0048 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,18) -175.3529 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,17) -160.3436 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,18) -2.7013 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,9) -0.1741 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,11) 179.9102 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,9) -173.1137 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,11) 6.9706 calculate D2E/DX2 analytically ! ! D25 D(2,7,10,9) -1.3381 calculate D2E/DX2 analytically ! ! D26 D(2,7,10,13) 179.1017 calculate D2E/DX2 analytically ! ! D27 D(5,7,10,9) 179.3037 calculate D2E/DX2 analytically ! ! D28 D(5,7,10,13) -0.2566 calculate D2E/DX2 analytically ! ! D29 D(3,8,9,10) 0.8431 calculate D2E/DX2 analytically ! ! D30 D(3,8,9,12) -179.4658 calculate D2E/DX2 analytically ! ! D31 D(11,8,9,10) -179.2449 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,12) 0.4462 calculate D2E/DX2 analytically ! ! D33 D(8,9,10,7) -0.089 calculate D2E/DX2 analytically ! ! D34 D(8,9,10,13) 179.4885 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,7) -179.7918 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,13) -0.2142 calculate D2E/DX2 analytically ! ! D37 D(16,14,15,1) 102.0773 calculate D2E/DX2 analytically ! ! D38 D(16,14,15,6) 134.335 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063480 0.785260 -0.009464 2 6 0 0.856618 -0.206154 0.198383 3 6 0 0.630348 -1.559889 -0.300351 4 6 0 -0.520130 -1.896461 -0.972519 5 1 0 2.152096 1.037214 1.438787 6 1 0 -0.811135 0.763795 -0.794816 7 6 0 2.013103 0.024810 1.058485 8 6 0 1.595733 -2.589263 0.076102 9 6 0 2.666223 -2.306928 0.855672 10 6 0 2.882726 -0.967057 1.362037 11 1 0 1.417679 -3.596446 -0.299541 12 1 0 3.390629 -3.074380 1.128801 13 1 0 3.753520 -0.795288 1.990972 14 16 0 -1.939883 -1.553470 0.837552 15 8 0 -1.686085 -0.129778 0.966118 16 8 0 -1.669542 -2.626611 1.736670 17 1 0 -1.102113 -1.177118 -1.536701 18 1 0 -0.717350 -2.917060 -1.275399 19 1 0 -0.027077 1.727705 0.523423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368460 0.000000 3 C 2.462872 1.460319 0.000000 4 C 2.885764 2.474588 1.374296 0.000000 5 H 2.658889 2.182390 3.476386 4.643451 0.000000 6 H 1.084539 2.169941 2.778826 2.682019 3.720817 7 C 2.455810 1.459650 2.503940 3.772735 1.090372 8 C 3.761345 2.498090 1.460581 2.460987 3.913794 9 C 4.214424 2.849553 2.457487 3.696432 3.433313 10 C 3.692122 2.457271 2.861501 4.230056 2.134670 11 H 4.634364 3.472291 2.183451 2.664198 5.003195 12 H 5.303145 3.938732 3.457645 4.593155 4.305260 13 H 4.590139 3.457238 3.948288 5.315915 2.495502 14 S 3.115764 3.169261 2.810863 2.325875 4.880309 15 O 2.102832 2.657176 3.002503 2.870354 4.039420 16 O 4.155633 3.821835 3.252207 3.032157 5.302572 17 H 2.694835 2.791042 2.162521 1.083725 4.934234 18 H 3.967028 3.463873 2.146840 1.082707 5.588989 19 H 1.083281 2.150902 3.452403 3.951648 2.462410 6 7 8 9 10 6 H 0.000000 7 C 3.457911 0.000000 8 C 4.218354 2.823588 0.000000 9 C 4.923969 2.429959 1.354028 0.000000 10 C 4.614377 1.353583 2.437526 1.448632 0.000000 11 H 4.921851 3.913088 1.089600 2.134534 3.438152 12 H 6.007222 3.392270 2.136625 1.090113 2.180178 13 H 5.570227 2.138023 3.397223 2.180867 1.087817 14 S 3.050970 4.262145 3.762081 4.667359 4.886361 15 O 2.159838 3.703569 4.196609 4.867727 4.661740 16 O 4.317423 4.588229 3.663456 4.435901 4.859796 17 H 2.098143 4.228971 3.445818 4.604376 4.932114 18 H 3.713280 4.642950 2.698955 4.045032 4.870228 19 H 1.811526 2.710808 4.633554 4.862358 4.053637 11 12 13 14 15 11 H 0.000000 12 H 2.491033 0.000000 13 H 4.306866 2.463594 0.000000 14 S 4.091449 5.550887 5.858332 0.000000 15 O 4.822140 5.871130 5.575171 1.451841 0.000000 16 O 3.823307 5.116184 5.729575 1.425878 2.613082 17 H 3.705815 5.557808 6.013938 2.545698 2.775256 18 H 2.443811 4.762396 5.929568 2.796162 3.705642 19 H 5.577740 5.925135 4.776202 3.810986 2.529532 16 17 18 19 16 O 0.000000 17 H 3.624633 0.000000 18 H 3.172316 1.801033 0.000000 19 H 4.809338 3.719921 5.028526 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 0.129374 2.021880 0.524656 2 6 0 -0.762714 0.998559 0.352390 3 6 0 -0.489678 -0.335181 0.880709 4 6 0 0.678367 -0.620590 1.546219 5 1 0 -2.109873 2.171837 -0.901168 6 1 0 0.886621 2.042045 1.300798 7 6 0 -1.935803 1.173660 -0.498363 8 6 0 -1.427886 -1.401916 0.541387 9 6 0 -2.515621 -1.170936 -0.231187 10 6 0 -2.778567 0.149057 -0.766923 11 1 0 -1.214988 -2.393820 0.938917 12 1 0 -3.219672 -1.966197 -0.476577 13 1 0 -3.661576 0.279223 -1.388775 14 16 0 2.065471 -0.279615 -0.289367 15 8 0 1.767205 1.132264 -0.448993 16 8 0 1.817050 -1.382051 -1.158878 17 1 0 1.244987 0.129454 2.085511 18 1 0 0.909961 -1.627105 1.871094 19 1 0 0.058141 2.949491 -0.030287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575178 0.8107671 0.6888888 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.244481530824 3.820800267000 0.991455675383 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 -1.441321299356 1.887003809783 0.665921347613 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 -0.925357660961 -0.633400115437 1.664298910307 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 1.281927104923 -1.172744360230 2.921929985048 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 -3.987082878826 4.104178039666 -1.702960943241 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 1.675470288673 3.858905673102 2.458151887792 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 -3.658137444218 2.217895679487 -0.941769762571 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 -2.698313214361 -2.649236804614 1.023073818562 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 C9 Shell 9 SP 6 bf 27 - 30 -4.753834773242 -2.212747788565 -0.436880482825 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 C10 Shell 10 SP 6 bf 31 - 34 -5.250730978084 0.281676967502 -1.449274191243 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -2.295994964222 -4.523663857137 1.774296465419 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -6.084299207647 -3.715574521407 -0.900600085921 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 -6.919375339102 0.527654352149 -2.624403563204 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 S14 Shell 14 SPD 6 bf 38 - 46 3.903173996184 -0.528395397596 -0.546824360579 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 O15 Shell 15 SP 6 bf 47 - 50 3.339533772305 2.139668028350 -0.848473764378 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 O16 Shell 16 SP 6 bf 51 - 54 3.433727167283 -2.611697890796 -2.189962483681 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 H17 Shell 17 S 6 bf 55 - 55 2.352684137861 0.244633512395 3.941044705756 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 H18 Shell 18 S 6 bf 56 - 56 1.719577026548 -3.074783326015 3.535854506816 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 H19 Shell 19 S 6 bf 57 - 57 0.109869887914 5.573729458778 -0.057235021323 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 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 341.0635612636 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 3\Endo\E3 Endo TS PM6.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=1902523. 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) = -0.540825219235E-02 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.04406 0.20569 -0.00359 -0.33848 0.31397 2 1PX 0.00053 -0.05322 0.03963 0.04411 -0.08909 3 1PY -0.02948 -0.08543 0.00444 0.08566 -0.03168 4 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 5 2 C 1S 0.06818 0.38383 -0.10966 -0.27892 0.29206 6 1PX 0.02353 -0.01062 0.04871 -0.16612 -0.03750 7 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 8 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08856 9 3 C 1S 0.09725 0.38047 -0.12674 -0.27197 -0.30998 10 1PX 0.03425 -0.03686 0.04714 -0.15041 -0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06011 -0.06058 13 4 C 1S 0.09886 0.18262 -0.02663 -0.30866 -0.30688 14 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 15 1PY 0.01571 0.03645 0.01517 -0.05435 0.02752 16 1PZ -0.04586 -0.04853 0.01270 0.04140 0.04128 17 5 H 1S 0.00664 0.09598 -0.04540 0.03480 0.17745 18 6 H 1S 0.02620 0.08192 0.01766 -0.15045 0.09582 19 7 C 1S 0.02354 0.30725 -0.15145 0.14486 0.38240 20 1PX 0.01037 0.03228 0.00479 -0.13181 0.03104 21 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 22 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 23 8 C 1S 0.03679 0.30299 -0.16230 0.15001 -0.36707 24 1PX 0.01454 -0.00724 0.01904 -0.15422 -0.04003 25 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 26 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01962 27 9 C 1S 0.01745 0.28020 -0.16934 0.37492 -0.15796 28 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08769 29 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 30 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 31 10 C 1S 0.01505 0.27694 -0.16401 0.36624 0.17676 32 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 33 1PY -0.00031 -0.00294 0.00636 -0.04771 0.13498 34 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 35 11 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 36 12 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06411 37 13 H 1S 0.00299 0.07873 -0.04975 0.13846 0.07088 38 14 S 1S 0.62511 -0.05901 0.05843 0.03923 -0.00587 39 1PX -0.12198 -0.02339 -0.01401 0.03444 0.01738 40 1PY 0.01078 0.16721 0.42120 0.08144 -0.00053 41 1PZ -0.18347 0.09980 0.09836 -0.05423 -0.04741 42 1D 0 -0.02557 -0.00853 -0.03373 -0.01125 -0.00119 43 1D+1 0.01121 -0.00766 -0.00702 0.00485 0.00459 44 1D-1 0.04962 -0.02976 -0.05369 -0.00611 0.00755 45 1D+2 -0.08188 0.00795 -0.02462 -0.01971 -0.00526 46 1D-2 -0.00389 -0.01389 -0.03385 -0.00481 -0.00161 47 15 O 1S 0.39510 0.16915 0.59369 0.15450 0.03067 48 1PX 0.02486 -0.01492 0.04288 0.05876 -0.02199 49 1PY -0.23576 -0.03170 -0.17858 -0.06511 0.01467 50 1PZ 0.00746 0.03343 0.04028 -0.03086 0.00264 51 16 O 1S 0.47509 -0.28188 -0.47893 -0.02379 0.05898 52 1PX 0.02956 -0.02665 -0.03268 0.00838 0.00905 53 1PY 0.22481 -0.07527 -0.09053 0.00981 0.01409 54 1PZ 0.14908 -0.05982 -0.10117 -0.01354 -0.00149 55 17 H 1S 0.04545 0.07305 0.00804 -0.13945 -0.09545 56 18 H 1S 0.03502 0.05693 -0.01690 -0.10551 -0.14018 57 19 H 1S 0.01078 0.06885 -0.00173 -0.11760 0.14625 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.36730 0.27445 -0.15000 0.12074 -0.20912 2 1PX -0.01725 0.09133 -0.02570 0.14436 -0.10422 3 1PY -0.00271 0.05761 -0.17512 0.07429 -0.11821 4 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07160 5 2 C 1S 0.10886 -0.19992 0.21731 -0.14605 0.16045 6 1PX 0.13706 0.17437 0.10163 0.08220 -0.11980 7 1PY 0.14116 0.14447 -0.25719 -0.06331 0.03447 8 1PZ 0.04170 0.06552 0.14592 0.06734 -0.08917 9 3 C 1S -0.13618 -0.18339 0.20360 0.16177 -0.13088 10 1PX -0.14825 0.22228 -0.01401 -0.04674 0.09433 11 1PY 0.01979 -0.00033 0.30597 -0.09998 0.13131 12 1PZ -0.08517 0.12751 -0.08085 0.02867 0.05403 13 4 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 14 1PX 0.02960 0.09549 -0.07812 -0.16669 0.10616 15 1PY 0.00326 0.02337 0.14302 -0.01675 0.00500 16 1PZ 0.01045 0.05887 -0.08025 -0.02334 0.13811 17 5 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05752 18 6 H 1S 0.15465 0.19282 -0.06937 0.12474 -0.16431 19 7 C 1S -0.30084 -0.17141 -0.28633 -0.07349 0.10648 20 1PX 0.13935 -0.14441 0.05282 -0.15106 0.18572 21 1PY 0.06895 -0.04313 -0.17302 -0.07633 0.08888 22 1PZ 0.07016 -0.08816 0.08590 -0.08115 0.10135 23 8 C 1S 0.28024 -0.19862 -0.29885 0.04898 -0.12705 24 1PX -0.16266 -0.12118 -0.01989 0.15538 -0.18488 25 1PY -0.05310 -0.07509 0.18803 0.06585 -0.06200 26 1PZ -0.08803 -0.06444 -0.06075 0.09164 -0.09873 27 9 C 1S 0.30190 0.27568 0.10345 -0.14674 0.19184 28 1PX 0.08463 -0.16802 -0.14115 0.00149 -0.04887 29 1PY -0.14293 0.05063 0.14543 0.10892 -0.12683 30 1PZ 0.09581 -0.12550 -0.13064 -0.02702 0.00519 31 10 C 1S -0.26363 0.30222 0.10912 0.16771 -0.18833 32 1PX -0.03379 -0.11956 -0.06545 -0.05362 0.07108 33 1PY -0.20568 -0.15398 -0.22696 0.06318 -0.09170 34 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 35 11 H 1S 0.11608 -0.07446 -0.25268 0.02458 -0.06669 36 12 H 1S 0.15053 0.18169 0.05572 -0.11079 0.16355 37 13 H 1S -0.12725 0.19353 0.05821 0.12449 -0.15392 38 14 S 1S -0.04024 0.03297 -0.00693 -0.41635 -0.31013 39 1PX 0.01674 -0.03054 -0.00519 -0.01563 -0.02092 40 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 41 1PZ -0.05380 0.07898 -0.02597 -0.08777 -0.00340 42 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 43 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 44 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 45 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 46 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 47 15 O 1S 0.05734 -0.05197 -0.03155 0.41805 0.29724 48 1PX -0.03523 -0.04910 0.00431 -0.07436 -0.01833 49 1PY 0.03718 0.03397 -0.03247 0.25309 0.15717 50 1PZ 0.00897 0.05786 -0.01114 -0.02185 -0.04156 51 16 O 1S 0.06570 -0.01845 -0.00130 0.40032 0.31364 52 1PX 0.00669 -0.00849 -0.00029 -0.03160 -0.03584 53 1PY 0.00565 -0.00715 0.00760 -0.14190 -0.15211 54 1PZ -0.01140 0.02218 -0.01047 -0.13650 -0.11188 55 17 H 1S -0.13516 0.20958 -0.07439 -0.10493 0.18003 56 18 H 1S -0.14840 0.15593 -0.17931 -0.06041 0.15028 57 19 H 1S 0.16777 0.13580 -0.17390 0.08562 -0.13451 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.06474 -0.05331 0.01706 0.04893 -0.03256 2 1PX 0.22168 0.17261 0.20520 -0.07225 0.13489 3 1PY 0.15026 -0.20803 0.29065 0.13082 -0.00039 4 1PZ 0.09524 0.21582 -0.00987 0.19778 0.06728 5 2 C 1S -0.09190 -0.02705 -0.21227 -0.01084 0.06880 6 1PX -0.11646 0.17188 -0.10944 -0.11271 -0.09376 7 1PY -0.15451 -0.16601 -0.14003 0.01970 -0.13597 8 1PZ -0.02314 0.17012 -0.05929 0.21458 0.02854 9 3 C 1S -0.10236 -0.02697 0.20188 0.05864 0.02353 10 1PX -0.15140 0.08170 0.16006 -0.10873 -0.12603 11 1PY 0.05269 0.27299 -0.03030 0.07565 0.08709 12 1PZ -0.09880 -0.01191 0.05990 0.20844 -0.02674 13 4 C 1S 0.06816 -0.05980 -0.02748 0.04063 -0.01656 14 1PX 0.25317 0.06636 -0.26015 -0.09833 0.07589 15 1PY 0.02638 0.32441 0.11955 0.11918 -0.06326 16 1PZ 0.14570 -0.02012 -0.21401 0.22733 0.09511 17 5 H 1S -0.18350 0.11601 0.24061 0.03698 -0.00014 18 6 H 1S 0.19353 0.16452 0.10398 0.08806 0.09187 19 7 C 1S -0.00557 0.08366 0.17286 0.01087 0.01848 20 1PX -0.00723 -0.23844 -0.00776 -0.08594 0.04000 21 1PY -0.27423 0.02785 0.20118 0.05550 0.01573 22 1PZ 0.07678 -0.16295 -0.07576 0.05896 0.05473 23 8 C 1S -0.00621 0.07845 -0.18115 -0.00660 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0.00068 -0.01493 -0.01175 44 1D-1 0.01246 0.01548 0.00857 -0.01636 0.06066 45 1D+2 0.00076 0.00395 0.00909 -0.03260 -0.01038 46 1D-2 0.00188 -0.00698 0.00374 0.00077 0.02735 47 15 O 1S 0.01548 -0.02772 0.00330 -0.09498 0.27027 48 1PX -0.02267 -0.07668 -0.04008 0.45800 0.05678 49 1PY 0.06264 -0.00538 0.04544 -0.12523 0.48179 50 1PZ 0.09598 0.13693 0.01597 -0.15936 -0.00978 51 16 O 1S 0.00679 0.05620 -0.05060 0.08533 -0.25814 52 1PX 0.00314 -0.04404 -0.01650 0.29468 0.30341 53 1PY -0.02290 -0.05166 0.05081 0.00582 0.20710 54 1PZ 0.04023 0.00126 0.03783 -0.26846 0.35890 55 17 H 1S 0.18853 0.14151 -0.11890 0.11849 0.02533 56 18 H 1S 0.07796 -0.21222 -0.17338 -0.02489 0.06888 57 19 H 1S 0.07235 -0.22059 0.18060 0.03611 -0.04288 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 1 1 C 1S -0.02745 -0.02140 0.01517 -0.03229 -0.04342 2 1PX 0.13824 -0.11000 -0.10610 -0.15900 0.01853 3 1PY 0.10657 -0.08604 -0.26432 0.25760 -0.12934 4 1PZ 0.09391 -0.08809 0.07917 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0.01012 0.00270 0.02947 0.00887 0.02580 45 1D+2 -0.04062 0.00252 -0.05451 -0.01556 0.00855 46 1D-2 -0.00598 0.00169 0.00105 0.00289 0.00701 47 15 O 1S -0.08592 0.05092 0.05636 0.05407 0.03583 48 1PX 0.12500 -0.02933 0.23417 0.11563 -0.12704 49 1PY -0.12769 0.06865 0.09116 0.10286 0.05872 50 1PZ 0.40027 -0.05089 0.28487 0.05775 0.02349 51 16 O 1S 0.20929 -0.04082 0.06791 0.02777 -0.06069 52 1PX -0.03621 0.03000 0.24965 0.14122 -0.10621 53 1PY -0.37228 0.03599 -0.27029 -0.14064 0.12737 54 1PZ 0.02253 0.05639 0.17379 0.10486 0.08069 55 17 H 1S 0.07334 0.09713 -0.20752 0.17887 0.18925 56 18 H 1S 0.00474 0.02793 0.00594 -0.28424 -0.27243 57 19 H 1S 0.01226 -0.01755 -0.18792 0.29799 -0.17252 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 1 1 C 1S 0.00245 -0.03783 -0.02887 -0.02394 -0.01987 2 1PX -0.18270 0.15944 0.14561 0.05424 -0.04851 3 1PY 0.14396 0.09799 -0.07632 0.13262 0.01232 4 1PZ -0.00648 0.21886 -0.17705 -0.08400 -0.15178 5 2 C 1S 0.02278 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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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 O 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.852580 Mulliken charges: 1 1 C -0.101436 2 C -0.141949 3 C 0.191574 4 C -0.529645 5 H 0.143515 6 H 0.151132 7 C -0.079265 8 C -0.243028 9 C -0.058288 10 C -0.209066 11 H 0.161784 12 H 0.142546 13 H 0.153603 14 S 1.191540 15 O -0.645454 16 O -0.621901 17 H 0.173326 18 H 0.173591 19 H 0.147420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197116 2 C -0.141949 3 C 0.191574 4 C -0.182728 7 C 0.064249 8 C -0.081244 9 C 0.084258 10 C -0.055463 14 S 1.191540 15 O -0.645454 16 O -0.621901 APT charges: 1 1 C 0.035521 2 C -0.389388 3 C 0.421836 4 C -0.820318 5 H 0.161262 6 H 0.133641 7 C 0.002317 8 C -0.377311 9 C 0.092229 10 C -0.388886 11 H 0.181020 12 H 0.172863 13 H 0.194632 14 S 1.084116 15 O -0.518894 16 O -0.584868 17 H 0.186401 18 H 0.226161 19 H 0.187658 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.356820 2 C -0.389388 3 C 0.421836 4 C -0.407755 7 C 0.163579 8 C -0.196291 9 C 0.265092 10 C -0.194255 14 S 1.084116 15 O -0.518894 16 O -0.584868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3981 Z= 2.4957 Tot= 2.8933 N-N= 3.410635612636D+02 E-N=-6.107073486956D+02 KE=-3.438852460761D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910243 2 O -1.097431 -1.073350 3 O -1.081534 -0.901455 4 O -1.015894 -1.014803 5 O -0.989762 -1.004419 6 O -0.902932 -0.910537 7 O -0.846322 -0.860952 8 O -0.773032 -0.778209 9 O -0.746398 -0.663243 10 O -0.713353 -0.678526 11 O -0.633002 -0.623531 12 O -0.610602 -0.581177 13 O -0.591269 -0.608796 14 O -0.564096 -0.457044 15 O -0.542231 -0.411867 16 O -0.534579 -0.438533 17 O -0.527142 -0.524048 18 O -0.517155 -0.439459 19 O -0.510292 -0.510853 20 O -0.496221 -0.483937 21 O -0.478658 -0.444144 22 O -0.454125 -0.442665 23 O -0.439605 -0.332758 24 O -0.433488 -0.429658 25 O -0.424429 -0.287675 26 O -0.399855 -0.381524 27 O -0.378269 -0.372098 28 O -0.341873 -0.293119 29 O -0.310615 -0.335639 30 V -0.035467 -0.293174 31 V -0.008138 -0.172475 32 V 0.022672 -0.138763 33 V 0.031838 -0.272288 34 V 0.045124 -0.197313 35 V 0.093211 -0.224253 36 V 0.104189 -0.046699 37 V 0.140927 -0.216697 38 V 0.143113 -0.210919 39 V 0.158663 -0.229719 40 V 0.169286 -0.198195 41 V 0.181687 -0.213882 42 V 0.187310 -0.207647 43 V 0.193704 -0.211950 44 V 0.206814 -0.223419 45 V 0.208168 -0.236797 46 V 0.212827 -0.253357 47 V 0.214349 -0.248323 48 V 0.214705 -0.242245 49 V 0.223194 -0.221077 50 V 0.224978 -0.220832 51 V 0.226760 -0.233533 52 V 0.233131 -0.242234 53 V 0.284562 -0.064576 54 V 0.294000 -0.120917 55 V 0.300041 -0.096025 56 V 0.305191 -0.103162 57 V 0.335969 -0.038827 Total kinetic energy from orbitals=-3.438852460761D+01 Exact polarizability: 132.271 0.511 127.160 18.898 -2.747 60.000 Approx polarizability: 99.483 5.271 124.269 19.022 1.583 50.916 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 --- -333.7906 -1.1043 -0.3870 -0.0131 1.0001 1.1015 Low frequencies --- 2.0947 63.4865 84.1402 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2427745 16.0764226 44.7103597 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 -- -333.7905 63.4865 84.1401 Red. masses -- 7.0669 7.4404 5.2912 Frc consts -- 0.4639 0.0177 0.0221 IR Inten -- 32.7301 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.17 -0.22 0.01 0.02 0.07 0.01 0.06 0.03 2 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 -0.01 0.06 0.08 3 6 0.00 0.00 -0.06 0.03 0.02 0.10 0.06 0.05 0.01 4 6 0.22 -0.01 -0.26 0.03 0.04 0.10 0.05 0.08 0.05 5 1 0.05 0.00 0.02 0.21 -0.12 -0.26 -0.18 0.11 0.32 6 1 -0.05 0.00 0.14 -0.04 0.05 0.12 0.09 0.04 -0.05 7 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 -0.06 0.07 0.16 8 6 0.01 0.02 0.02 0.03 0.01 0.15 0.20 -0.02 -0.17 9 6 -0.01 0.02 0.01 0.12 -0.06 0.00 0.22 -0.04 -0.20 10 6 0.00 0.00 0.02 0.21 -0.11 -0.18 0.06 0.01 0.01 11 1 0.00 0.02 0.02 -0.04 0.05 0.29 0.30 -0.05 -0.31 12 1 0.00 0.01 0.02 0.13 -0.07 0.01 0.34 -0.10 -0.38 13 1 0.00 0.04 0.04 0.30 -0.18 -0.32 0.03 0.01 0.04 14 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 -0.08 -0.02 0.00 15 8 -0.30 0.10 0.15 0.08 0.04 0.14 -0.11 -0.04 -0.13 16 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 -0.17 -0.14 0.16 17 1 -0.03 -0.04 0.06 0.07 0.06 0.03 -0.01 0.10 0.09 18 1 0.15 -0.02 -0.25 0.03 0.06 0.15 0.08 0.09 0.04 19 1 0.44 -0.26 -0.40 0.04 0.00 0.04 -0.04 0.06 0.05 4 5 6 A A A Frequencies -- 115.1702 176.8005 224.0415 Red. masses -- 6.5567 8.9246 4.8690 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6434 1.3577 19.2570 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 2 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 5 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 6 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 7 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 8 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 9 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 10 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 11 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 12 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 17 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 18 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 19 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7146 295.2007 304.7560 Red. masses -- 3.9087 14.1840 9.0934 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1962 60.2131 71.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 2 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 5 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 6 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 7 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 8 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 9 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 10 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 11 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 12 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 15 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 16 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 17 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 18 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 19 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 10 11 12 A A A Frequencies -- 348.7964 420.3230 434.7478 Red. masses -- 2.7521 2.6373 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2942 2.7084 9.3374 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 2 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 5 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 6 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 7 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 8 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 9 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 10 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 11 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 12 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 18 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 13 14 15 A A A Frequencies -- 448.0684 490.1095 558.0311 Red. masses -- 2.8209 4.8934 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1167 0.6706 1.6891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 0.07 0.21 0.00 -0.12 -0.10 -0.07 2 6 -0.11 0.01 0.19 0.15 0.10 0.08 -0.15 -0.04 -0.07 3 6 -0.12 0.03 0.21 -0.16 -0.04 -0.11 -0.14 -0.07 -0.05 4 6 0.06 0.03 -0.07 -0.13 0.12 -0.13 -0.14 -0.03 -0.10 5 1 0.36 -0.14 -0.46 0.10 -0.08 0.02 -0.01 0.31 -0.13 6 1 -0.08 0.11 0.02 0.14 0.40 -0.09 -0.13 -0.12 -0.07 7 6 0.09 -0.05 -0.12 0.17 -0.04 0.10 -0.02 0.34 -0.11 8 6 0.02 -0.01 -0.06 -0.13 -0.16 -0.02 0.11 -0.30 0.15 9 6 0.00 0.01 -0.03 -0.11 -0.18 -0.05 0.24 0.08 0.14 10 6 -0.07 0.04 0.07 0.16 -0.05 0.14 0.22 0.12 0.12 11 1 0.19 -0.09 -0.37 -0.05 -0.11 0.03 0.13 -0.30 0.09 12 1 0.13 -0.04 -0.23 -0.16 -0.07 -0.18 0.10 0.23 0.00 13 1 -0.09 0.07 0.10 0.16 0.12 0.15 0.17 -0.14 0.13 14 16 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 15 8 0.06 0.01 -0.03 -0.03 -0.01 0.01 0.00 0.00 0.01 16 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 17 1 0.04 0.01 -0.02 -0.27 0.30 -0.23 -0.14 -0.03 -0.10 18 1 0.17 0.00 -0.23 0.02 0.21 0.01 -0.11 -0.03 -0.13 19 1 0.07 -0.16 -0.26 -0.12 0.15 -0.09 -0.07 -0.11 -0.10 16 17 18 A A A Frequencies -- 702.9275 711.1028 747.8343 Red. masses -- 1.1931 2.2594 1.1284 Frc consts -- 0.3473 0.6731 0.3718 IR Inten -- 23.6241 0.2189 5.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 2 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 5 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 6 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 7 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 8 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 9 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 10 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 11 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 12 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 13 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 18 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 19 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.5979 821.9276 853.9917 Red. masses -- 1.2638 5.8125 2.9230 Frc consts -- 0.4917 2.3136 1.2560 IR Inten -- 41.4830 3.1840 32.7428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.11 0.11 0.05 -0.07 -0.13 0.01 2 6 0.02 -0.01 -0.05 0.10 0.03 0.05 -0.01 -0.14 0.01 3 6 0.03 -0.01 -0.05 -0.10 -0.05 -0.06 -0.06 0.10 -0.07 4 6 0.00 0.00 0.03 -0.14 0.00 -0.09 -0.10 0.07 -0.07 5 1 0.17 -0.07 -0.26 0.10 -0.16 0.13 0.15 -0.03 0.18 6 1 -0.16 0.05 0.15 0.13 0.29 0.03 -0.12 0.15 0.03 7 6 -0.04 0.02 0.05 -0.02 -0.23 0.06 0.10 -0.08 0.08 8 6 -0.03 0.01 0.05 0.10 -0.17 0.12 0.05 0.16 0.00 9 6 -0.03 0.01 0.04 0.22 0.26 0.08 0.03 0.03 0.01 10 6 -0.03 0.01 0.05 -0.28 0.04 -0.20 0.06 -0.01 0.03 11 1 0.13 -0.05 -0.20 -0.01 -0.23 -0.01 0.17 0.18 0.00 12 1 0.27 -0.12 -0.43 0.28 0.16 0.11 0.10 -0.05 0.08 13 1 0.33 -0.13 -0.48 -0.26 -0.07 -0.19 0.06 0.13 0.06 14 16 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.01 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.08 -0.05 17 1 -0.20 0.00 0.24 -0.30 0.15 -0.12 -0.11 -0.12 0.17 18 1 0.11 -0.02 -0.13 -0.04 0.05 -0.02 -0.55 -0.02 0.03 19 1 0.09 -0.02 -0.06 0.02 0.05 -0.05 -0.52 -0.14 0.02 22 23 24 A A A Frequencies -- 894.0550 898.2476 948.7429 Red. masses -- 2.8877 1.9697 1.5130 Frc consts -- 1.3600 0.9364 0.8024 IR Inten -- 59.7460 43.5921 4.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 2 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 5 1 -0.31 0.11 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 6 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 7 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 8 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 9 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 10 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 11 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 12 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 17 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 18 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 19 1 -0.08 0.15 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 958.9994 962.0454 985.2740 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9160 2.9356 2.9922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 2 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 5 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 6 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 7 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 8 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 9 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 10 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 11 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 12 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 13 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 18 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 19 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1037.4611 1054.7896 1106.2038 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2531 6.1910 5.2012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 3 6 0.03 -0.01 -0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 -0.09 0.01 0.08 0.01 0.01 -0.02 0.00 0.02 0.00 5 1 0.02 -0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 6 1 0.02 -0.01 -0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 7 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 8 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 11 1 0.07 0.00 -0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 12 1 0.00 -0.01 0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 13 1 0.01 0.01 -0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 15 8 -0.02 0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 8 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 17 1 0.46 0.05 -0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 18 1 0.39 -0.06 -0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 19 1 0.01 -0.03 -0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2178 1185.7287 1194.5101 Red. masses -- 1.3588 13.4940 1.0618 Frc consts -- 1.0907 11.1779 0.8926 IR Inten -- 6.2848 185.4015 2.8578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 -0.01 0.00 -0.01 2 6 -0.05 0.05 -0.06 0.00 0.05 0.00 0.02 -0.03 0.02 3 6 0.02 0.08 0.00 0.01 0.01 0.01 0.01 0.04 0.00 4 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 5 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 0.25 0.09 0.15 6 1 0.02 0.05 -0.02 -0.21 0.15 0.18 -0.01 -0.04 0.00 7 6 0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 -0.01 0.00 8 6 0.01 -0.06 0.02 0.01 -0.01 0.00 -0.02 0.00 -0.01 9 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 1 0.28 0.06 0.16 0.05 0.03 0.07 0.24 0.12 0.12 12 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 -0.34 0.41 -0.34 13 1 0.13 0.54 -0.06 0.07 0.31 -0.04 -0.14 -0.62 0.08 14 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 0.01 0.00 15 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 -0.01 -0.01 17 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 -0.03 0.03 -0.02 18 1 0.18 0.03 0.09 -0.01 0.03 0.13 0.02 0.01 0.01 19 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 0.03 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7827 1307.3473 1322.7551 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4049 25.6565 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 2 6 -0.06 0.05 -0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 3 6 0.04 0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.01 -0.03 0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 5 1 0.54 0.19 0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 6 1 0.01 0.08 -0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 7 6 0.00 -0.03 0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 8 6 0.01 -0.03 0.01 0.03 0.03 0.01 0.01 0.04 0.00 9 6 0.01 -0.03 0.01 0.01 -0.04 0.01 0.01 0.02 0.00 10 6 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 11 1 -0.57 -0.27 -0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 12 1 -0.05 0.04 -0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 13 1 0.03 0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.09 0.11 -0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 18 1 0.07 0.00 0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 19 1 -0.10 -0.05 -0.03 0.18 0.08 0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2653 1382.5826 1446.7376 Red. masses -- 1.8927 1.9372 6.5336 Frc consts -- 2.0604 2.1818 8.0572 IR Inten -- 5.7071 10.9930 22.7707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 2 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 5 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 6 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 7 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 8 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 9 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 10 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 11 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 12 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 18 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 19 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.1637 1650.0624 1661.8075 Red. masses -- 8.4125 9.6649 9.8386 Frc consts -- 12.2978 15.5042 16.0083 IR Inten -- 116.2029 76.2055 9.7703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 2 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 5 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 6 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 7 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 8 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 9 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 10 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 11 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 12 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 18 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 43 44 45 A A A Frequencies -- 1735.5346 2708.0616 2717.0919 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7625 IR Inten -- 37.1795 39.7837 50.7827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 2 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 5 1 0.10 -0.13 0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.02 0.56 0.06 0.56 0.01 0.00 0.01 7 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 9 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 -0.18 0.03 0.00 0.01 0.00 0.01 -0.06 0.02 12 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 13 1 0.08 -0.22 0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.44 0.52 0.42 18 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 19 1 0.01 -0.02 0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2747 2747.3623 2756.1457 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8500 53.2026 80.5655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 6 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 7 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 8 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 9 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 10 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 11 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 12 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 18 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 49 50 51 A A A Frequencies -- 2761.7731 2765.5182 2775.8934 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2712 203.2470 125.3526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 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 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 5 1 0.01 -0.07 0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 6 1 0.38 0.01 0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 7 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 8 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 0.00 9 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 10 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 11 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 12 1 0.14 0.16 0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 13 1 0.22 -0.03 0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 0.29 0.39 0.27 18 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.821602225.967422619.78614 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03329 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65752 0.81077 0.68889 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.4 (Joules/Mol) 82.82968 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.06 165.70 254.38 322.35 (Kelvin) 349.21 424.73 438.48 501.84 604.75 625.50 644.67 705.16 802.88 1011.35 1023.12 1075.97 1169.15 1182.57 1228.70 1286.34 1292.38 1365.03 1379.78 1384.17 1417.59 1492.67 1517.61 1591.58 1679.36 1706.00 1718.63 1831.25 1880.98 1903.15 1955.68 1989.23 2081.53 2266.31 2374.07 2390.97 2497.04 3896.29 3909.28 3948.39 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.776 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720540D-44 -44.142342 -101.641498 Total V=0 0.373389D+17 16.572162 38.158812 Vib (Bot) 0.933097D-58 -58.030073 -133.619181 Vib (Bot) 1 0.325135D+01 0.512063 1.179069 Vib (Bot) 2 0.244602D+01 0.388459 0.894461 Vib (Bot) 3 0.177634D+01 0.249526 0.574556 Vib (Bot) 4 0.113727D+01 0.055865 0.128634 Vib (Bot) 5 0.881382D+00 -0.054836 -0.126265 Vib (Bot) 6 0.806862D+00 -0.093201 -0.214603 Vib (Bot) 7 0.645958D+00 -0.189796 -0.437020 Vib (Bot) 8 0.622349D+00 -0.205966 -0.474254 Vib (Bot) 9 0.529373D+00 -0.276238 -0.636061 Vib (Bot) 10 0.417646D+00 -0.379192 -0.873122 Vib (Bot) 11 0.399292D+00 -0.398709 -0.918061 Vib (Bot) 12 0.383325D+00 -0.416433 -0.958872 Vib (Bot) 13 0.338272D+00 -0.470734 -1.083906 Vib (Bot) 14 0.279053D+00 -0.554313 -1.276353 Vib (V=0) 0.483538D+03 2.684430 6.181129 Vib (V=0) 1 0.378957D+01 0.578590 1.332252 Vib (V=0) 2 0.299660D+01 0.476628 1.097477 Vib (V=0) 3 0.234537D+01 0.370211 0.852443 Vib (V=0) 4 0.174233D+01 0.241131 0.555225 Vib (V=0) 5 0.151333D+01 0.179933 0.414311 Vib (V=0) 6 0.144922D+01 0.161136 0.371028 Vib (V=0) 7 0.131686D+01 0.119540 0.275251 Vib (V=0) 8 0.129832D+01 0.113383 0.261073 Vib (V=0) 9 0.122817D+01 0.089260 0.205528 Vib (V=0) 10 0.115148D+01 0.061257 0.141049 Vib (V=0) 11 0.113987D+01 0.056856 0.130915 Vib (V=0) 12 0.113003D+01 0.053090 0.122244 Vib (V=0) 13 0.110368D+01 0.042843 0.098649 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902022D+06 5.955217 13.712394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015555 -0.000007974 0.000012117 2 6 0.000003356 -0.000002597 0.000000125 3 6 0.000000715 0.000000830 -0.000002278 4 6 -0.000004398 0.000002524 0.000008676 5 1 -0.000000212 -0.000000229 0.000000565 6 1 0.000002410 -0.000000505 -0.000001708 7 6 -0.000001250 0.000001021 -0.000001448 8 6 -0.000000272 -0.000000033 -0.000000541 9 6 0.000000212 0.000000665 0.000000295 10 6 0.000000399 -0.000001102 -0.000000249 11 1 -0.000000004 0.000000002 0.000000345 12 1 -0.000000093 -0.000000065 0.000000018 13 1 -0.000000077 0.000000092 -0.000000053 14 16 0.000005323 -0.000004850 -0.000007363 15 8 0.000004596 0.000008392 -0.000002964 16 8 0.000000842 0.000001041 -0.000001976 17 1 -0.000000048 -0.000001736 0.000001069 18 1 -0.000000037 0.000001729 -0.000000362 19 1 0.000004093 0.000002793 -0.000004269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015555 RMS 0.000003876 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019106 RMS 0.000005052 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 --- -0.03917 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08135 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19686 0.24027 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40348 0.41842 0.44152 0.46897 Eigenvalues --- 0.49350 0.60786 0.64171 0.67696 0.70872 Eigenvalues --- 0.89984 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D2 D19 1 0.70893 -0.30528 0.29617 0.25694 -0.23902 R12 R19 A27 R7 D20 1 0.17502 -0.14847 0.13241 -0.12594 0.11693 Angle between quadratic step and forces= 92.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007095 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R2 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R3 3.97378 -0.00001 0.00000 0.00035 0.00035 3.97413 R4 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R5 2.75960 -0.00001 0.00000 0.00003 0.00003 2.75963 R6 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R7 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R8 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R9 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R10 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 4.08150 0.00000 0.00000 0.00003 0.00003 4.08153 R13 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R14 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R15 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R16 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R19 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.16416 0.00000 0.00000 -0.00001 -0.00001 2.16416 A2 1.70429 -0.00002 0.00000 -0.00001 -0.00001 1.70428 A3 2.13291 0.00000 0.00000 0.00001 0.00001 2.13293 A4 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A5 1.74801 0.00002 0.00000 0.00018 0.00018 1.74819 A6 2.11244 -0.00001 0.00000 0.00000 0.00000 2.11244 A7 2.10317 0.00001 0.00000 0.00001 0.00001 2.10318 A8 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A9 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A12 2.14316 0.00000 0.00000 0.00002 0.00002 2.14319 A13 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A14 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A15 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A16 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A17 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A18 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A19 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A20 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A21 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A22 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A23 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A24 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A25 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A26 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A27 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 A28 2.11825 -0.00002 0.00000 -0.00008 -0.00008 2.11817 A29 1.98703 -0.00001 0.00000 -0.00005 -0.00005 1.98698 D1 -0.37609 -0.00001 0.00000 0.00019 0.00019 -0.37590 D2 2.89210 0.00000 0.00000 0.00014 0.00014 2.89224 D3 1.03560 -0.00001 0.00000 0.00001 0.00001 1.03562 D4 -1.97939 -0.00001 0.00000 -0.00004 -0.00004 -1.97943 D5 2.90565 0.00000 0.00000 0.00023 0.00023 2.90588 D6 -0.10934 0.00000 0.00000 0.00018 0.00018 -0.10917 D7 -0.69730 0.00000 0.00000 0.00002 0.00002 -0.69728 D8 -2.87505 0.00000 0.00000 -0.00004 -0.00004 -2.87509 D9 -0.02154 0.00000 0.00000 0.00000 0.00000 -0.02154 D10 -3.03842 0.00000 0.00000 -0.00003 -0.00003 -3.03844 D11 2.99644 -0.00001 0.00000 0.00005 0.00005 2.99649 D12 -0.02044 0.00000 0.00000 0.00003 0.00003 -0.02041 D13 -0.09952 0.00000 0.00000 0.00006 0.00006 -0.09946 D14 3.05280 0.00000 0.00000 0.00004 0.00004 3.05284 D15 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D16 0.03414 0.00000 0.00000 -0.00001 -0.00001 0.03413 D17 0.47132 0.00000 0.00000 -0.00013 -0.00013 0.47120 D18 -3.06049 0.00000 0.00000 -0.00004 -0.00004 -3.06052 D19 -2.79852 0.00000 0.00000 -0.00010 -0.00010 -2.79862 D20 -0.04715 0.00000 0.00000 -0.00001 -0.00001 -0.04716 D21 -0.00304 0.00000 0.00000 -0.00002 -0.00002 -0.00306 D22 3.14003 0.00000 0.00000 -0.00003 -0.00003 3.14000 D23 -3.02140 0.00000 0.00000 -0.00005 -0.00005 -3.02145 D24 0.12166 0.00000 0.00000 -0.00005 -0.00005 0.12161 D25 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D26 3.12591 0.00000 0.00000 0.00000 0.00000 3.12592 D27 3.12944 0.00000 0.00000 -0.00002 -0.00002 3.12942 D28 -0.00448 0.00000 0.00000 -0.00002 -0.00002 -0.00449 D29 0.01471 0.00000 0.00000 0.00001 0.00001 0.01472 D30 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D31 -3.12841 0.00000 0.00000 0.00001 0.00001 -3.12840 D32 0.00779 0.00000 0.00000 0.00001 0.00001 0.00780 D33 -0.00155 0.00000 0.00000 0.00001 0.00001 -0.00155 D34 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D35 -3.13796 0.00000 0.00000 0.00001 0.00001 -3.13795 D36 -0.00374 0.00000 0.00000 0.00001 0.00001 -0.00373 D37 1.78159 0.00000 0.00000 -0.00004 -0.00004 1.78155 D38 2.34459 0.00000 0.00000 -0.00007 -0.00007 2.34451 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000319 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy= 7.030806D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3685 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0845 -DE/DX = 0.0 ! ! R3 R(1,15) 2.1028 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0833 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4597 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3743 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,17) 1.0837 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0827 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,15) 2.1598 -DE/DX = 0.0 ! ! R13 R(7,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,9) 1.354 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0896 -DE/DX = 0.0 ! ! R16 R(9,10) 1.4486 -DE/DX = 0.0 ! ! R17 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R18 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4518 -DE/DX = 0.0 ! ! R20 R(14,16) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.9973 -DE/DX = 0.0 ! ! A2 A(2,1,15) 97.6485 -DE/DX = 0.0 ! ! A3 A(2,1,19) 122.2068 -DE/DX = 0.0 ! ! A4 A(6,1,19) 113.3659 -DE/DX = 0.0 ! ! A5 A(15,1,19) 100.1534 -DE/DX = 0.0 ! ! A6 A(1,2,3) 121.0339 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.5025 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.0791 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.5862 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.574 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4493 -DE/DX = 0.0 ! ! A12 A(3,4,17) 122.7943 -DE/DX = 0.0 ! ! A13 A(3,4,18) 121.3435 -DE/DX = 0.0 ! ! A14 A(17,4,18) 112.4724 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.9643 -DE/DX = 0.0 ! ! A16 A(2,7,10) 121.683 -DE/DX = 0.0 ! ! A17 A(5,7,10) 121.3498 -DE/DX = 0.0 ! ! A18 A(3,8,9) 121.6003 -DE/DX = 0.0 ! ! A19 A(3,8,11) 117.0389 -DE/DX = 0.0 ! ! A20 A(9,8,11) 121.3607 -DE/DX = 0.0 ! ! A21 A(8,9,10) 120.8149 -DE/DX = 0.0 ! ! A22 A(8,9,12) 121.522 -DE/DX = 0.0 ! ! A23 A(10,9,12) 117.6624 -DE/DX = 0.0 ! ! A24 A(7,10,9) 120.2219 -DE/DX = 0.0 ! ! A25 A(7,10,13) 121.8865 -DE/DX = 0.0 ! ! A26 A(9,10,13) 117.8903 -DE/DX = 0.0 ! ! A27 A(15,14,16) 130.4694 -DE/DX = 0.0 ! ! A28 A(1,15,14) 121.3668 -DE/DX = 0.0 ! ! A29 A(6,15,14) 113.8484 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -21.5484 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.7052 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 59.3358 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -113.4106 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 166.4814 -DE/DX = 0.0 ! ! D6 D(19,1,2,7) -6.265 -DE/DX = 0.0 ! ! D7 D(2,1,15,14) -39.9526 -DE/DX = 0.0 ! ! D8 D(19,1,15,14) -164.7284 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.234 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -174.0884 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 171.6834 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -1.1711 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -5.7021 -DE/DX = 0.0 ! ! D14 D(1,2,7,10) 174.9128 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.6586 -DE/DX = 0.0 ! ! D16 D(3,2,7,10) 1.9563 -DE/DX = 0.0 ! ! D17 D(2,3,4,17) 27.0048 -DE/DX = 0.0 ! ! D18 D(2,3,4,18) -175.3529 -DE/DX = 0.0 ! ! D19 D(8,3,4,17) -160.3436 -DE/DX = 0.0 ! ! D20 D(8,3,4,18) -2.7013 -DE/DX = 0.0 ! ! D21 D(2,3,8,9) -0.1741 -DE/DX = 0.0 ! ! D22 D(2,3,8,11) 179.9102 -DE/DX = 0.0 ! ! D23 D(4,3,8,9) -173.1137 -DE/DX = 0.0 ! ! D24 D(4,3,8,11) 6.9706 -DE/DX = 0.0 ! ! D25 D(2,7,10,9) -1.3381 -DE/DX = 0.0 ! ! D26 D(2,7,10,13) 179.1017 -DE/DX = 0.0 ! ! D27 D(5,7,10,9) 179.3037 -DE/DX = 0.0 ! ! D28 D(5,7,10,13) -0.2566 -DE/DX = 0.0 ! ! D29 D(3,8,9,10) 0.8431 -DE/DX = 0.0 ! ! D30 D(3,8,9,12) -179.4658 -DE/DX = 0.0 ! ! D31 D(11,8,9,10) -179.2449 -DE/DX = 0.0 ! ! D32 D(11,8,9,12) 0.4462 -DE/DX = 0.0 ! ! D33 D(8,9,10,7) -0.089 -DE/DX = 0.0 ! ! D34 D(8,9,10,13) 179.4885 -DE/DX = 0.0 ! ! D35 D(12,9,10,7) -179.7918 -DE/DX = 0.0 ! ! D36 D(12,9,10,13) -0.2142 -DE/DX = 0.0 ! ! D37 D(16,14,15,1) 102.0773 -DE/DX = 0.0 ! ! 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:34:09 2018.